diff --git a/G09/Large_core/Molecules/avdz/BeH.out b/G09/Large_core/Molecules/avdz/BeH.out new file mode 100644 index 0000000..4068026 --- /dev/null +++ b/G09/Large_core/Molecules/avdz/BeH.out @@ -0,0 +1,1452 @@ + Entering Gaussian System, Link 0=g09 + Input=BeH.inp + Output=BeH.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-98004.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 98005. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 17:56:34 2019, MaxMem= 13421772800 cpu: 2.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + Be + H 1 RBEH + Variables: + RBEH 1.34381 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 9 1 + AtmWgt= 9.0121825 1.0078250 + NucSpn= 3 1 + AtZEff= 0.0000000 0.0000000 + NQMom= 5.2880000 0.0000000 + NMagM= -1.1779000 2.7928460 + AtZNuc= 4.0000000 1.0000000 + Leave Link 101 at Thu Apr 4 17:56:34 2019, MaxMem= 13421772800 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 4 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.343807 + --------------------------------------------------------------------- + Stoichiometry BeH(2) + Framework group C*V[C*(HBe)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 4 0 0.000000 0.000000 0.268761 + 2 1 0 0.000000 0.000000 -1.075046 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 308.7422835 308.7422835 + Leave Link 202 at Thu Apr 4 17:56:35 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 32 were deleted. + AO basis set (Overlap normalization): + Atom Be1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.507885565813 + 0.2940000000D+04 0.6808458737D-03 + 0.4412000000D+03 0.5242960077D-02 + 0.1005000000D+03 0.2663953212D-01 + 0.2843000000D+02 0.1001463950D+00 + 0.9169000000D+01 0.2701437812D+00 + 0.3196000000D+01 0.4529540905D+00 + 0.1159000000D+01 0.2973339273D+00 + Atom Be1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.507885565813 + 0.2940000000D+04 0.5041655189D-05 + 0.1005000000D+03 0.1593778144D-03 + 0.2843000000D+02 -0.1778962862D-02 + 0.9169000000D+01 -0.7234511580D-02 + 0.3196000000D+01 -0.7688272080D-01 + 0.1159000000D+01 -0.1622588292D+00 + 0.1811000000D+00 0.1094969306D+01 + Atom Be1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.507885565813 + 0.5890000000D-01 0.1000000000D+01 + Atom Be1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.507885565813 + 0.1829485000D-01 0.1000000000D+01 + Atom Be1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.507885565813 + 0.3619000000D+01 0.4556067900D-01 + 0.7110000000D+00 0.2650676513D+00 + 0.1951000000D+00 0.8035964108D+00 + Atom Be1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.507885565813 + 0.6018000000D-01 0.1000000000D+01 + Atom Be1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.507885565813 + 0.1218579000D-01 0.1000000000D+01 + Atom Be1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.507885565813 + 0.2380000000D+00 0.1000000000D+01 + Atom Be1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.507885565813 + 0.6418714000D-01 0.1000000000D+01 + Atom H2 Shell 10 S 3 bf 24 - 24 0.000000000000 0.000000000000 -2.031542263251 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 11 S 1 bf 25 - 25 0.000000000000 0.000000000000 -2.031542263251 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -2.031542263251 + 0.2974000000D-01 0.1000000000D+01 + Atom H2 Shell 13 P 1 bf 27 - 29 0.000000000000 0.000000000000 -2.031542263251 + 0.7270000000D+00 0.1000000000D+01 + Atom H2 Shell 14 P 1 bf 30 - 32 0.000000000000 0.000000000000 -2.031542263251 + 0.1410000000D+00 0.1000000000D+01 + There are 18 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 7 symmetry adapted cartesian basis functions of B1 symmetry. + There are 7 symmetry adapted cartesian basis functions of B2 symmetry. + There are 16 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 7 symmetry adapted basis functions of B1 symmetry. + There are 7 symmetry adapted basis functions of B2 symmetry. + 32 basis functions, 54 primitive gaussians, 34 cartesian basis functions + 3 alpha electrons 2 beta electrons + nuclear repulsion energy 1.5751579762 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 17:56:35 2019, MaxMem= 13421772800 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 32 RedAO= T EigKep= 6.66D-03 NBF= 16 2 7 7 + NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7 + Leave Link 302 at Thu Apr 4 17:56:35 2019, MaxMem= 13421772800 cpu: 3.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 17:56:35 2019, MaxMem= 13421772800 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.22D-02 ExpMax= 2.94D+03 ExpMxC= 1.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -15.1084411276571 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) + Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (PI) (PI) + (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) + (SG) + The electronic state of the initial guess is 2-SG. + Leave Link 401 at Thu Apr 4 17:56:35 2019, MaxMem= 13421772800 cpu: 4.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=997226. + IVT= 23142 IEndB= 23142 NGot= 13421772800 MDV= 13421670617 + LenX= 13421670617 LenY= 13421669020 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -15.1356181508686 + DIIS: error= 1.94D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -15.1356181508686 IErMin= 1 ErrMin= 1.94D-02 + ErrMax= 1.94D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-02 BMatP= 1.05D-02 + IDIUse=3 WtCom= 8.06D-01 WtEn= 1.94D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.146 Goal= None Shift= 0.000 + GapD= 0.146 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=6.70D-03 MaxDP=6.84D-02 OVMax= 1.52D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -15.1413656413370 Delta-E= -0.005747490468 Rises=F Damp=T + DIIS: error= 8.55D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -15.1413656413370 IErMin= 2 ErrMin= 8.55D-03 + ErrMax= 8.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-03 BMatP= 1.05D-02 + IDIUse=3 WtCom= 9.15D-01 WtEn= 8.55D-02 + Coeff-Com: -0.631D+00 0.163D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.577D+00 0.158D+01 + Gap= 0.091 Goal= None Shift= 0.000 + RMSDP=1.02D-02 MaxDP=1.36D-01 DE=-5.75D-03 OVMax= 1.84D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -15.1440020051834 Delta-E= -0.002636363846 Rises=F Damp=F + DIIS: error= 8.40D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -15.1440020051834 IErMin= 3 ErrMin= 8.40D-03 + ErrMax= 8.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-03 BMatP= 2.39D-03 + IDIUse=3 WtCom= 9.16D-01 WtEn= 8.40D-02 + Coeff-Com: -0.522D+00 0.100D+01 0.519D+00 + Coeff-En: 0.000D+00 0.261D+00 0.739D+00 + Coeff: -0.478D+00 0.940D+00 0.538D+00 + Gap= 0.098 Goal= None Shift= 0.000 + RMSDP=8.39D-03 MaxDP=1.16D-01 DE=-2.64D-03 OVMax= 1.16D-01 + + Cycle 4 Pass 1 IDiag 1: + E= -15.1493305607688 Delta-E= -0.005328555585 Rises=F Damp=F + DIIS: error= 4.15D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -15.1493305607688 IErMin= 4 ErrMin= 4.15D-03 + ErrMax= 4.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-04 BMatP= 1.46D-03 + IDIUse=3 WtCom= 9.58D-01 WtEn= 4.15D-02 + Coeff-Com: -0.376D+00 0.696D+00 0.210D+00 0.470D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.360D+00 0.667D+00 0.201D+00 0.492D+00 + Gap= 0.098 Goal= None Shift= 0.000 + RMSDP=1.17D-03 MaxDP=1.62D-02 DE=-5.33D-03 OVMax= 1.56D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -15.1496680297194 Delta-E= -0.000337468951 Rises=F Damp=F + DIIS: error= 2.88D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -15.1496680297194 IErMin= 5 ErrMin= 2.88D-03 + ErrMax= 2.88D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-04 BMatP= 2.31D-04 + IDIUse=3 WtCom= 9.71D-01 WtEn= 2.88D-02 + Coeff-Com: -0.196D+00 0.367D+00-0.854D-02-0.419D+00 0.126D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.190D+00 0.356D+00-0.829D-02-0.407D+00 0.125D+01 + Gap= 0.096 Goal= None Shift= 0.000 + RMSDP=1.66D-03 MaxDP=2.29D-02 DE=-3.37D-04 OVMax= 2.43D-02 + + Cycle 6 Pass 1 IDiag 1: + E= -15.1500187775922 Delta-E= -0.000350747873 Rises=F Damp=F + DIIS: error= 1.51D-03 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -15.1500187775922 IErMin= 6 ErrMin= 1.51D-03 + ErrMax= 1.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-05 BMatP= 1.30D-04 + IDIUse=3 WtCom= 9.85D-01 WtEn= 1.51D-02 + Coeff-Com: 0.348D-01-0.563D-01-0.103D+00-0.101D+01 0.923D+00 0.121D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.342D-01-0.554D-01-0.102D+00-0.992D+00 0.909D+00 0.121D+01 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=8.84D-04 MaxDP=8.95D-03 DE=-3.51D-04 OVMax= 2.90D-02 + + Cycle 7 Pass 1 IDiag 1: + E= -15.1501386509331 Delta-E= -0.000119873341 Rises=F Damp=F + DIIS: error= 4.20D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -15.1501386509331 IErMin= 7 ErrMin= 4.20D-04 + ErrMax= 4.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-06 BMatP= 3.67D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.20D-03 + Coeff-Com: 0.510D-03-0.234D-02 0.286D-01-0.884D-01-0.163D-01 0.288D+00 + Coeff-Com: 0.790D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: 0.507D-03-0.233D-02 0.285D-01-0.880D-01-0.162D-01 0.287D+00 + Coeff: 0.791D+00 + Gap= 0.096 Goal= None Shift= 0.000 + RMSDP=4.12D-04 MaxDP=6.16D-03 DE=-1.20D-04 OVMax= 7.72D-03 + + Cycle 8 Pass 1 IDiag 1: + E= -15.1501500626795 Delta-E= -0.000011411746 Rises=F Damp=F + DIIS: error= 2.80D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -15.1501500626795 IErMin= 8 ErrMin= 2.80D-05 + ErrMax= 2.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-08 BMatP= 2.75D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.216D-03-0.601D-03 0.422D-02 0.145D-01-0.270D-01 0.292D-01 + Coeff-Com: 0.203D+00 0.776D+00 + Coeff: 0.216D-03-0.601D-03 0.422D-02 0.145D-01-0.270D-01 0.292D-01 + Coeff: 0.203D+00 0.776D+00 + Gap= 0.096 Goal= None Shift= 0.000 + RMSDP=8.50D-05 MaxDP=1.11D-03 DE=-1.14D-05 OVMax= 6.32D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -15.1501501832586 Delta-E= -0.000000120579 Rises=F Damp=F + DIIS: error= 6.22D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -15.1501501832586 IErMin= 9 ErrMin= 6.22D-06 + ErrMax= 6.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.98D-10 BMatP= 3.14D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.372D-03-0.603D-03-0.131D-02 0.652D-02-0.384D-02-0.365D-02 + Coeff-Com: 0.213D-01 0.203D+00 0.779D+00 + Coeff: 0.372D-03-0.603D-03-0.131D-02 0.652D-02-0.384D-02-0.365D-02 + Coeff: 0.213D-01 0.203D+00 0.779D+00 + Gap= 0.096 Goal= None Shift= 0.000 + RMSDP=9.24D-06 MaxDP=2.04D-04 DE=-1.21D-07 OVMax= 1.87D-04 + + Cycle 10 Pass 1 IDiag 1: + E= -15.1501501866106 Delta-E= -0.000000003352 Rises=F Damp=F + DIIS: error= 3.04D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -15.1501501866106 IErMin=10 ErrMin= 3.04D-06 + ErrMax= 3.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-10 BMatP= 9.98D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.540D-04 0.859D-04 0.516D-04-0.303D-03 0.153D-02-0.161D-02 + Coeff-Com: -0.666D-02-0.151D-01 0.378D-01 0.984D+00 + Coeff: -0.540D-04 0.859D-04 0.516D-04-0.303D-03 0.153D-02-0.161D-02 + Coeff: -0.666D-02-0.151D-01 0.378D-01 0.984D+00 + Gap= 0.096 Goal= None Shift= 0.000 + RMSDP=3.64D-06 MaxDP=5.68D-05 DE=-3.35D-09 OVMax= 6.65D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -15.1501501874220 Delta-E= -0.000000000811 Rises=F Damp=F + DIIS: error= 4.43D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -15.1501501874220 IErMin=11 ErrMin= 4.43D-07 + ErrMax= 4.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-12 BMatP= 1.93D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.195D-04 0.322D-04 0.485D-04-0.288D-03-0.176D-03 0.469D-03 + Coeff-Com: -0.170D-03-0.805D-02-0.424D-01-0.123D+00 0.117D+01 + Coeff: -0.195D-04 0.322D-04 0.485D-04-0.288D-03-0.176D-03 0.469D-03 + Coeff: -0.170D-03-0.805D-02-0.424D-01-0.123D+00 0.117D+01 + Gap= 0.096 Goal= None Shift= 0.000 + RMSDP=2.49D-07 MaxDP=3.73D-06 DE=-8.11D-10 OVMax= 5.51D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -15.1501501874367 Delta-E= -0.000000000015 Rises=F Damp=F + DIIS: error= 1.31D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -15.1501501874367 IErMin=12 ErrMin= 1.31D-07 + ErrMax= 1.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-13 BMatP= 3.88D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.451D-05-0.763D-05-0.964D-05 0.870D-04-0.901D-04-0.299D-04 + Coeff-Com: 0.371D-03 0.233D-02 0.653D-02 0.116D-02-0.169D+00 0.116D+01 + Coeff: 0.451D-05-0.763D-05-0.964D-05 0.870D-04-0.901D-04-0.299D-04 + Coeff: 0.371D-03 0.233D-02 0.653D-02 0.116D-02-0.169D+00 0.116D+01 + Gap= 0.096 Goal= None Shift= 0.000 + RMSDP=1.49D-07 MaxDP=2.26D-06 DE=-1.47D-11 OVMax= 2.87D-06 + + Cycle 13 Pass 1 IDiag 1: + E= -15.1501501874378 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 3.37D-08 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -15.1501501874378 IErMin=13 ErrMin= 3.37D-08 + ErrMax= 3.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-14 BMatP= 3.17D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.506D-06-0.876D-06-0.102D-05-0.182D-05 0.285D-04-0.172D-04 + Coeff-Com: -0.387D-04 0.562D-04 0.123D-02 0.269D-02-0.151D-01-0.765D-01 + Coeff-Com: 0.109D+01 + Coeff: 0.506D-06-0.876D-06-0.102D-05-0.182D-05 0.285D-04-0.172D-04 + Coeff: -0.387D-04 0.562D-04 0.123D-02 0.269D-02-0.151D-01-0.765D-01 + Coeff: 0.109D+01 + Gap= 0.096 Goal= None Shift= 0.000 + RMSDP=3.23D-08 MaxDP=4.79D-07 DE=-1.14D-12 OVMax= 5.77D-07 + + Cycle 14 Pass 1 IDiag 1: + E= -15.1501501874379 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 3.05D-09 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -15.1501501874379 IErMin=14 ErrMin= 3.05D-09 + ErrMax= 3.05D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-16 BMatP= 2.27D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.137D-08-0.419D-08 0.206D-06-0.939D-06-0.722D-06 0.361D-05 + Coeff-Com: 0.249D-05-0.162D-04-0.144D-03-0.504D-03 0.469D-03-0.978D-02 + Coeff-Com: -0.815D-01 0.109D+01 + Coeff: 0.137D-08-0.419D-08 0.206D-06-0.939D-06-0.722D-06 0.361D-05 + Coeff: 0.249D-05-0.162D-04-0.144D-03-0.504D-03 0.469D-03-0.978D-02 + Coeff: -0.815D-01 0.109D+01 + Gap= 0.096 Goal= None Shift= 0.000 + RMSDP=1.72D-09 MaxDP=2.42D-08 DE=-6.75D-14 OVMax= 4.55D-08 + + SCF Done: E(ROHF) = -15.1501501874 A.U. after 14 cycles + NFock= 14 Conv=0.17D-08 -V/T= 2.0006 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 1.514107758498D+01 PE=-3.791723072720D+01 EE= 6.050844978558D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Thu Apr 4 17:56:36 2019, MaxMem= 13421772800 cpu: 9.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 1.22D-02 ExpMax= 2.94D+03 ExpMxC= 1.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.65D-04 + Largest core mixing into a valence orbital is 8.48D-05 + Largest valence mixing into a core orbital is 2.90D-04 + Largest core mixing into a valence orbital is 7.46D-05 + Range of M.O.s used for correlation: 2 32 + NBasis= 32 NAE= 3 NBE= 2 NFC= 1 NFV= 0 + NROrb= 31 NOA= 2 NOB= 1 NVA= 29 NVB= 30 + Singles contribution to E2= -0.1425333643D-03 + Leave Link 801 at Thu Apr 4 17:56:36 2019, MaxMem= 13421772800 cpu: 3.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 2 LenV= 13421587836 + LASXX= 7618 LTotXX= 7618 LenRXX= 7618 + LTotAB= 8839 MaxLAS= 36890 LenRXY= 36890 + NonZer= 39680 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 765404 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 1 LenV= 13421587836 + LASXX= 3896 LTotXX= 3896 LenRXX= 18445 + LTotAB= 3870 MaxLAS= 18445 LenRXY= 3870 + NonZer= 19840 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 743211 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.8392159331D-03 E2= -0.1260017677D-02 + alpha-beta T2 = 0.1322472452D-01 E2= -0.2722760910D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1007089767D+01 + E2 = -0.2863016014D-01 EUMP2 = -0.15178780347581D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.15150150187D+02 E(PMP2)= -0.15178780348D+02 + Leave Link 804 at Thu Apr 4 17:56:36 2019, MaxMem= 13421772800 cpu: 2.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=963130. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + MP4(R+Q)= 0.79669999D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 3.5560245D-03 conv= 1.00D-05. + RLE energy= -0.0282353518 + E3= -0.75629522D-02 EROMP3= -0.15186343300D+02 + E4(SDQ)= -0.21202769D-02 ROMP4(SDQ)= -0.15188463577D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.28229668E-01 E(Corr)= -15.178379856 + NORM(A)= 0.10068541D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 6.2036432D-02 conv= 1.00D-05. + RLE energy= -0.0288663711 + DE(Corr)= -0.35691416E-01 E(CORR)= -15.185841603 Delta=-7.46D-03 + NORM(A)= 0.10072009D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 5.8920106D-02 conv= 1.00D-05. + RLE energy= -0.0306006895 + DE(Corr)= -0.35883228E-01 E(CORR)= -15.186033416 Delta=-1.92D-04 + NORM(A)= 0.10083130D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 4.9605645D-02 conv= 1.00D-05. + RLE energy= -0.0062319833 + DE(Corr)= -0.36469258E-01 E(CORR)= -15.186619445 Delta=-5.86D-04 + NORM(A)= 0.10067691D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 1.7817136D-01 conv= 1.00D-05. + RLE energy= -0.0384832155 + DE(Corr)= -0.27721155E-01 E(CORR)= -15.177871342 Delta= 8.75D-03 + NORM(A)= 0.10162819D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 5.6451810D-03 conv= 1.00D-05. + RLE energy= -0.0395723111 + DE(Corr)= -0.39258680E-01 E(CORR)= -15.189408868 Delta=-1.15D-02 + NORM(A)= 0.10170710D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 5.2620261D-04 conv= 1.00D-05. + RLE energy= -0.0395164257 + DE(Corr)= -0.39559823E-01 E(CORR)= -15.189710010 Delta=-3.01D-04 + NORM(A)= 0.10169517D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 2.7784147D-04 conv= 1.00D-05. + RLE energy= -0.0395592052 + DE(Corr)= -0.39535150E-01 E(CORR)= -15.189685337 Delta= 2.47D-05 + NORM(A)= 0.10170391D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 8.0190902D-05 conv= 1.00D-05. + RLE energy= -0.0395485902 + DE(Corr)= -0.39554524E-01 E(CORR)= -15.189704711 Delta=-1.94D-05 + NORM(A)= 0.10170168D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 3.2018083D-05 conv= 1.00D-05. + RLE energy= -0.0395507134 + DE(Corr)= -0.39549763E-01 E(CORR)= -15.189699951 Delta= 4.76D-06 + NORM(A)= 0.10170210D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 9.3841775D-06 conv= 1.00D-05. + RLE energy= -0.0395506887 + DE(Corr)= -0.39550716E-01 E(CORR)= -15.189700903 Delta=-9.52D-07 + NORM(A)= 0.10170208D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 3.1032093D-06 conv= 1.00D-05. + RLE energy= -0.0395506951 + DE(Corr)= -0.39550684E-01 E(CORR)= -15.189700871 Delta= 3.21D-08 + NORM(A)= 0.10170208D+01 + CI/CC converged in 12 iterations to DelEn= 3.21D-08 Conv= 1.00D-07 ErrA1= 3.10D-06 Conv= 1.00D-05 + Largest amplitude= 3.32D-02 + Time for triples= 65.12 seconds. + T4(CCSD)= -0.44244919D-03 + T5(CCSD)= -0.44375243D-05 + CCSD(T)= -0.15190147758D+02 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 17:56:42 2019, MaxMem= 13421772800 cpu: 139.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) + Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) + (SG) + The electronic state is 2-SG. + Alpha occ. eigenvalues -- -4.71785 -0.48299 -0.31031 + Alpha virt. eigenvalues -- 0.01887 0.01887 0.02848 0.04153 0.07141 + Alpha virt. eigenvalues -- 0.07141 0.11105 0.17171 0.18757 0.18757 + Alpha virt. eigenvalues -- 0.19363 0.19363 0.29559 0.34642 0.34642 + Alpha virt. eigenvalues -- 0.36503 0.42908 0.51750 0.51750 0.68550 + Alpha virt. eigenvalues -- 0.75129 0.75129 0.79653 0.79653 1.13664 + Alpha virt. eigenvalues -- 1.32966 1.99335 1.99335 2.33433 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O V V + Eigenvalues -- -4.71785 -0.48299 -0.31031 0.01887 0.01887 + 1 1 Be 1S 0.99853 -0.12104 -0.12886 0.00000 0.00000 + 2 2S 0.01457 0.31112 0.36296 0.00000 0.00000 + 3 3S -0.00909 0.25784 0.45521 0.00000 0.00000 + 4 4S 0.00034 0.02520 0.00134 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.13264 + 6 5PY 0.00000 0.00000 0.00000 0.13264 0.00000 + 7 5PZ 0.00110 -0.27028 0.43785 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.09514 + 9 6PY 0.00000 0.00000 0.00000 0.09514 0.00000 + 10 6PZ 0.00084 -0.10810 0.25026 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.91367 + 12 7PY 0.00000 0.00000 0.00000 0.91367 0.00000 + 13 7PZ 0.00068 -0.01154 0.00137 0.00000 0.00000 + 14 8D 0 0.00003 0.04019 0.01801 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00346 + 16 8D-1 0.00000 0.00000 0.00000 0.00346 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00061 0.02874 0.01237 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.01587 + 21 9D-1 0.00000 0.00000 0.00000 0.01587 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 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0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 0.00000 0.16474 + 25 2S 0.00000 0.00000 0.00000 0.04069 0.01005 + 26 3S 0.00000 0.00000 0.00000 -0.02891 -0.00714 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 0.00000 0.00904 0.00223 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 -0.01826 -0.00451 + 26 27 28 29 30 + 26 3S 0.00508 + 27 4PX 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 + 29 4PZ -0.00158 0.00000 0.00000 0.00050 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00320 0.00000 0.00000 -0.00100 0.00000 + 31 32 + 31 5PY 0.00000 + 32 5PZ 0.00000 0.00202 + Full Mulliken population analysis: + 1 2 3 4 5 + 1 1 Be 1S 2.04002 + 2 2S -0.01549 0.32575 + 3 3S -0.02313 0.26604 0.34035 + 4 4S -0.00040 0.00737 0.01067 0.00127 + 5 5PX 0.00000 0.00000 0.00000 0.00000 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26 3S 0.00193 -0.02250 -0.02957 -0.00319 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ -0.00016 0.00289 0.00081 0.00002 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00180 -0.01399 -0.00612 -0.00023 0.00000 + 6 7 8 9 10 + 6 5PY 0.00000 + 7 5PZ 0.00000 0.33782 + 8 6PX 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.09929 0.00000 0.00000 0.08601 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00090 0.00000 0.00000 0.00138 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 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1S 0.00000 0.00000 0.00000 0.00555 0.00000 + 25 2S 0.00000 0.00000 0.00000 0.00139 0.00000 + 26 3S 0.00000 0.00000 0.00000 -0.00031 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 0.00000 -0.00016 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 0.00109 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00000 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 0.00000 0.34432 + 25 2S 0.00000 0.00000 0.00000 0.06217 0.02605 + 26 3S 0.00000 0.00000 0.00000 -0.01757 -0.01012 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3S 0.01016 + 27 4PX 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 0.00000 0.00102 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 -0.00097 0.00000 + 31 32 + 31 5PY 0.00000 + 32 5PZ 0.00000 0.00427 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Be 1S 1.99936 1.00003 0.99934 0.00069 + 2 2S 0.64569 0.43744 0.20825 0.22918 + 3 3S 0.62185 0.45715 0.16470 0.29245 + 4 4S 0.02193 0.01127 0.01066 0.00061 + 5 5PX 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.61151 0.45517 0.15635 0.29882 + 8 6PX 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.25297 0.20206 0.05091 0.15116 + 11 7PX 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00346 0.00188 0.00159 0.00029 + 14 8D 0 0.02247 0.01071 0.01176 -0.00105 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.01063 0.00508 0.00555 -0.00047 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.71565 0.36987 0.34579 0.02408 + 25 2S 0.18012 0.08904 0.09108 -0.00204 + 26 3S -0.08167 -0.04077 -0.04090 0.00013 + 27 4PX 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00720 0.00358 0.00362 -0.00004 + 30 5PX 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 + 32 5PZ -0.01119 -0.00249 -0.00870 0.00620 + Condensed to atoms (all electrons): + 1 2 + 1 Be 3.832598 0.357283 + 2 H 0.357283 0.452836 + Atomic-Atomic Spin Densities. + 1 2 + 1 Be 0.977084 -0.005420 + 2 H -0.005420 0.033757 + Mulliken charges and spin densities: + 1 2 + 1 Be -0.189881 0.971664 + 2 H 0.189881 0.028336 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Be 0.000000 1.000000 + Electronic spatial extent (au): = 23.4697 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.2830 Tot= 0.2830 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -6.5946 YY= -6.5946 ZZ= -11.4395 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.6150 YY= 1.6150 ZZ= -3.2299 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -5.8320 XYY= 0.0000 + XXY= 0.0000 XXZ= -1.0582 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.0582 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -12.4542 YYYY= -12.4542 ZZZZ= -44.4607 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -4.1514 XXZZ= -9.2526 YYZZ= -9.2526 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.575157976226D+00 E-N=-3.791723071961D+01 KE= 1.514107758498D+01 + Symmetry A1 KE= 1.514107758498D+01 + Symmetry A2 KE= 4.093125882290D-52 + Symmetry B1 KE= 0.000000000000D+00 + Symmetry B2 KE= 0.000000000000D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -4.717855 6.779312 + 2 O -0.482993 0.552807 + 3 O -0.310305 0.476840 + 4 V 0.018867 0.049923 + 5 V 0.018867 0.049923 + 6 V 0.028480 0.031889 + 7 V 0.041534 0.075734 + 8 V 0.071413 0.230408 + 9 V 0.071413 0.230408 + 10 V 0.111049 0.136857 + 11 V 0.171714 0.235926 + 12 V 0.187567 0.213542 + 13 V 0.187567 0.213542 + 14 V 0.193633 0.219034 + 15 V 0.193633 0.219034 + 16 V 0.295589 0.416996 + 17 V 0.346424 0.716585 + 18 V 0.346424 0.716585 + 19 V 0.365029 0.704042 + 20 V 0.429084 0.741123 + 21 V 0.517497 0.707144 + 22 V 0.517497 0.707144 + 23 V 0.685495 0.941643 + 24 V 0.751290 0.952237 + 25 V 0.751290 0.952237 + 26 V 0.796530 1.005590 + 27 V 0.796530 1.005590 + 28 V 1.136640 1.755459 + 29 V 1.329659 2.082413 + 30 V 1.993349 2.278441 + 31 V 1.993349 2.278441 + 32 V 2.334334 2.904726 + Total kinetic energy from orbitals= 1.561791770290D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Be(9) 0.26945 -169.32350 -60.41883 -56.48024 + 2 H(1) 0.01358 60.68810 21.65502 20.24337 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.057260 -0.057260 0.114520 + 2 Atom -0.011342 -0.011342 0.022683 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.0573 4.295 1.533 1.433 1.0000 0.0000 0.0000 + 1 Be(9) Bbb -0.0573 4.295 1.533 1.433 0.0000 1.0000 0.0000 + Bcc 0.1145 -8.590 -3.065 -2.865 0.0000 0.0000 1.0000 + + Baa -0.0113 -6.051 -2.159 -2.018 1.0000 0.0000 0.0000 + 2 H(1) Bbb -0.0113 -6.051 -2.159 -2.018 0.0000 1.0000 0.0000 + Bcc 0.0227 12.103 4.319 4.037 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 17:56:43 2019, MaxMem= 13421772800 cpu: 6.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\Be1H1(2)\LOOS\04-Apr- + 2019\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,2\Be\H,1,1.34 + 380733\\Version=ES64L-G09RevD.01\State=2-SG\HF=-15.1501502\MP2=-15.178 + 7803\MP3=-15.1863433\PUHF=-15.1501502\PMP2-0=-15.1787803\MP4SDQ=-15.18 + 84636\CCSD=-15.1897009\CCSD(T)=-15.1901478\RMSD=1.717e-09\PG=C*V [C*(H + 1Be1)]\\@ + + + WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. + WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... + AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY + Job cpu time: 0 days 0 hours 3 minutes 0.9 seconds. + File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 17:56:43 2019. diff --git a/G09/Large_core/Molecules/avdz/C2H2.out b/G09/Large_core/Molecules/avdz/C2H2.out new file mode 100644 index 0000000..daed47f --- /dev/null +++ b/G09/Large_core/Molecules/avdz/C2H2.out @@ -0,0 +1,3164 @@ + Entering Gaussian System, Link 0=g09 + Input=C2H2.inp + Output=C2H2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-98309.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 98310. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 17:56:43 2019, MaxMem= 13421772800 cpu: 1.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + C 1 CC + X 2 1. 1 90. + H 2 CH 3 90. 1 180. 0 + X 1 1. 2 90. 3 180. 0 + H 1 CH 5 90. 2 180. 0 + Variables: + CC 1.19891 + CH 1.06217 + + NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 + IAtWgt= 12 12 1 1 + AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 + NucSpn= 0 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 + Leave Link 101 at Thu Apr 4 17:56:43 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 6 0 0.000000 0.000000 1.198909 + 3 1 0 0.000000 0.000000 2.261078 + 4 1 0 0.000000 0.000000 -1.062169 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 + 1 C 0.000000 + 2 C 1.198909 0.000000 + 3 H 2.261078 1.062169 0.000000 + 4 H 1.062169 2.261078 3.323247 0.000000 + Stoichiometry C2H2 + Framework group D*H[C*(HC.CH)] + Deg. of freedom 2 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.599454 + 2 6 0 0.000000 0.000000 -0.599454 + 3 1 0 0.000000 0.000000 -1.661623 + 4 1 0 0.000000 0.000000 1.661623 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 35.6164441 35.6164441 + Leave Link 202 at Thu Apr 4 17:56:43 2019, MaxMem= 13421772800 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 64 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.132804456181 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.132804456181 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.132804456181 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.132804456181 + 0.4690000000D-01 0.1000000000D+01 + Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.132804456181 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 1.132804456181 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.132804456181 + 0.4041000000D-01 0.1000000000D+01 + Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.132804456181 + 0.5500000000D+00 0.1000000000D+01 + Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.132804456181 + 0.1510000000D+00 0.1000000000D+01 + Atom C2 Shell 10 S 7 bf 24 - 24 0.000000000000 0.000000000000 -1.132804456181 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C2 Shell 11 S 7 bf 25 - 25 0.000000000000 0.000000000000 -1.132804456181 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -1.132804456181 + 0.1596000000D+00 0.1000000000D+01 + Atom C2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 -1.132804456181 + 0.4690000000D-01 0.1000000000D+01 + Atom C2 Shell 14 P 3 bf 28 - 30 0.000000000000 0.000000000000 -1.132804456181 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 -1.132804456181 + 0.1517000000D+00 0.1000000000D+01 + Atom C2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 -1.132804456181 + 0.4041000000D-01 0.1000000000D+01 + Atom C2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 -1.132804456181 + 0.5500000000D+00 0.1000000000D+01 + Atom C2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 -1.132804456181 + 0.1510000000D+00 0.1000000000D+01 + Atom H3 Shell 19 S 3 bf 47 - 47 0.000000000000 0.000000000000 -3.140013105303 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 20 S 1 bf 48 - 48 0.000000000000 0.000000000000 -3.140013105303 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 21 S 1 bf 49 - 49 0.000000000000 0.000000000000 -3.140013105303 + 0.2974000000D-01 0.1000000000D+01 + Atom H3 Shell 22 P 1 bf 50 - 52 0.000000000000 0.000000000000 -3.140013105303 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 23 P 1 bf 53 - 55 0.000000000000 0.000000000000 -3.140013105303 + 0.1410000000D+00 0.1000000000D+01 + Atom H4 Shell 24 S 3 bf 56 - 56 0.000000000000 0.000000000000 3.140013105303 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 25 S 1 bf 57 - 57 0.000000000000 0.000000000000 3.140013105303 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 26 S 1 bf 58 - 58 0.000000000000 0.000000000000 3.140013105303 + 0.2974000000D-01 0.1000000000D+01 + Atom H4 Shell 27 P 1 bf 59 - 61 0.000000000000 0.000000000000 3.140013105303 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 28 P 1 bf 62 - 64 0.000000000000 0.000000000000 3.140013105303 + 0.1410000000D+00 0.1000000000D+01 + There are 18 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 7 symmetry adapted cartesian basis functions of B2G symmetry. + There are 7 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 18 symmetry adapted cartesian basis functions of B1U symmetry. + There are 7 symmetry adapted cartesian basis functions of B2U symmetry. + There are 7 symmetry adapted cartesian basis functions of B3U symmetry. + There are 16 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 7 symmetry adapted basis functions of B2G symmetry. + There are 7 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 16 symmetry adapted basis functions of B1U symmetry. + There are 7 symmetry adapted basis functions of B2U symmetry. + There are 7 symmetry adapted basis functions of B3U symmetry. + 64 basis functions, 108 primitive gaussians, 68 cartesian basis functions + 7 alpha electrons 7 beta electrons + nuclear repulsion energy 24.8359060173 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 17:56:43 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 64 RedAO= T EigKep= 4.89D-05 NBF= 16 2 7 7 2 16 7 7 + NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7 2 16 7 7 + Leave Link 302 at Thu Apr 4 17:56:43 2019, MaxMem= 13421772800 cpu: 3.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 17:56:43 2019, MaxMem= 13421772800 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.97D-02 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -76.9424442792745 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) + Virtual (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) + (PIG) (PIG) (SGG) (SGU) (SGG) (DLTG) (DLTG) (SGU) + (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (DLTU) (DLTU) + (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (PIU) (PIU) + (SGU) (SGG) (SGU) (PIG) (PIG) (SGG) (DLTG) (DLTG) + (PIU) (PIU) (SGU) (SGG) (DLTU) (DLTU) (PIG) (PIG) + (PIU) (PIU) (SGU) (SGG) (SGU) (PIG) (PIG) (SGG) + (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Thu Apr 4 17:56:44 2019, MaxMem= 13421772800 cpu: 3.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3060734. + IVT= 34850 IEndB= 34850 NGot= 13421772800 MDV= 13421141423 + LenX= 13421141423 LenY= 13421136358 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -76.7231211122582 + DIIS: error= 4.76D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -76.7231211122582 IErMin= 1 ErrMin= 4.76D-02 + ErrMax= 4.76D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-01 BMatP= 1.02D-01 + IDIUse=3 WtCom= 5.24D-01 WtEn= 4.76D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.354 Goal= None Shift= 0.000 + GapD= 0.354 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=1.74D-02 MaxDP=1.91D-01 OVMax= 1.43D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -76.7796786603624 Delta-E= -0.056557548104 Rises=F Damp=T + DIIS: error= 2.28D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -76.7796786603624 IErMin= 2 ErrMin= 2.28D-02 + ErrMax= 2.28D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-02 BMatP= 1.02D-01 + IDIUse=3 WtCom= 7.72D-01 WtEn= 2.28D-01 + Coeff-Com: -0.616D+00 0.162D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.476D+00 0.148D+01 + Gap= 0.447 Goal= None Shift= 0.000 + RMSDP=7.82D-03 MaxDP=8.98D-02 DE=-5.66D-02 OVMax= 3.43D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -76.8285485838596 Delta-E= -0.048869923497 Rises=F Damp=F + DIIS: error= 1.34D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -76.8285485838596 IErMin= 3 ErrMin= 1.34D-03 + ErrMax= 1.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-05 BMatP= 1.83D-02 + IDIUse=3 WtCom= 9.87D-01 WtEn= 1.34D-02 + Coeff-Com: 0.481D-01-0.148D+00 0.110D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.474D-01-0.146D+00 0.110D+01 + Gap= 0.450 Goal= None Shift= 0.000 + RMSDP=3.63D-04 MaxDP=4.34D-03 DE=-4.89D-02 OVMax= 2.59D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -76.8286207556379 Delta-E= -0.000072171778 Rises=F Damp=F + DIIS: error= 2.64D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -76.8286207556379 IErMin= 4 ErrMin= 2.64D-04 + ErrMax= 2.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-06 BMatP= 6.30D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.64D-03 + Coeff-Com: -0.586D-02 0.223D-01-0.267D+00 0.125D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.584D-02 0.222D-01-0.266D+00 0.125D+01 + Gap= 0.449 Goal= None Shift= 0.000 + RMSDP=4.70D-05 MaxDP=5.30D-04 DE=-7.22D-05 OVMax= 6.48D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -76.8286241023043 Delta-E= -0.000003346666 Rises=F Damp=F + DIIS: error= 2.88D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -76.8286241023043 IErMin= 5 ErrMin= 2.88D-05 + ErrMax= 2.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-08 BMatP= 1.62D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.469D-03-0.206D-02 0.269D-01-0.211D+00 0.119D+01 + Coeff: 0.469D-03-0.206D-02 0.269D-01-0.211D+00 0.119D+01 + Gap= 0.449 Goal= None Shift= 0.000 + RMSDP=8.54D-06 MaxDP=9.98D-05 DE=-3.35D-06 OVMax= 1.13D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -76.8286241558677 Delta-E= -0.000000053563 Rises=F Damp=F + DIIS: error= 3.14D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -76.8286241558677 IErMin= 6 ErrMin= 3.14D-06 + ErrMax= 3.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-10 BMatP= 2.20D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.427D-04-0.484D-04-0.202D-03 0.167D-01-0.208D+00 0.119D+01 + Coeff: 0.427D-04-0.484D-04-0.202D-03 0.167D-01-0.208D+00 0.119D+01 + Gap= 0.449 Goal= None Shift= 0.000 + RMSDP=1.21D-06 MaxDP=1.64D-05 DE=-5.36D-08 OVMax= 1.30D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -76.8286241564470 Delta-E= -0.000000000579 Rises=F Damp=F + DIIS: error= 2.97D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -76.8286241564470 IErMin= 7 ErrMin= 2.97D-07 + ErrMax= 2.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-12 BMatP= 2.64D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.149D-04 0.276D-04-0.146D-03-0.244D-02 0.408D-01-0.285D+00 + Coeff-Com: 0.125D+01 + Coeff: -0.149D-04 0.276D-04-0.146D-03-0.244D-02 0.408D-01-0.285D+00 + Coeff: 0.125D+01 + Gap= 0.449 Goal= None Shift= 0.000 + RMSDP=1.96D-07 MaxDP=2.31D-06 DE=-5.79D-10 OVMax= 1.01D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -76.8286241564516 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 6.76D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -76.8286241564516 IErMin= 8 ErrMin= 6.76D-08 + ErrMax= 6.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-14 BMatP= 1.98D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.284D-05-0.561D-05 0.446D-04 0.501D-03-0.929D-02 0.693D-01 + Coeff-Com: -0.376D+00 0.132D+01 + Coeff: 0.284D-05-0.561D-05 0.446D-04 0.501D-03-0.929D-02 0.693D-01 + Coeff: -0.376D+00 0.132D+01 + Gap= 0.449 Goal= None Shift= 0.000 + RMSDP=2.10D-08 MaxDP=3.70D-07 DE=-4.65D-12 OVMax= 1.92D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -76.8286241564516 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 8.37D-09 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 8 EnMin= -76.8286241564516 IErMin= 9 ErrMin= 8.37D-09 + ErrMax= 8.37D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-15 BMatP= 4.51D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.512D-06 0.123D-05-0.118D-04-0.397D-04 0.119D-02-0.100D-01 + Coeff-Com: 0.598D-01-0.339D+00 0.129D+01 + Coeff: -0.512D-06 0.123D-05-0.118D-04-0.397D-04 0.119D-02-0.100D-01 + Coeff: 0.598D-01-0.339D+00 0.129D+01 + Gap= 0.449 Goal= None Shift= 0.000 + RMSDP=2.00D-09 MaxDP=3.56D-08 DE= 2.84D-14 OVMax= 3.18D-08 + + SCF Done: E(ROHF) = -76.8286241565 A.U. after 9 cycles + NFock= 9 Conv=0.20D-08 -V/T= 2.0015 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.671473460336D+01 PE=-2.284270531244D+02 EE= 5.004778834731D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Thu Apr 4 17:56:44 2019, MaxMem= 13421772800 cpu: 9.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.97D-02 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.13D-04 + Largest core mixing into a valence orbital is 4.53D-05 + Largest valence mixing into a core orbital is 1.13D-04 + Largest core mixing into a valence orbital is 4.53D-05 + Range of M.O.s used for correlation: 3 64 + NBasis= 64 NAE= 7 NBE= 7 NFC= 2 NFV= 0 + NROrb= 62 NOA= 5 NOB= 5 NVA= 57 NVB= 57 + + **** Warning!!: The largest alpha MO coefficient is 0.56112061D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.56112061D+02 + + Singles contribution to E2= -0.2045050917D-16 + Leave Link 801 at Thu Apr 4 17:56:44 2019, MaxMem= 13421772800 cpu: 4.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 5 LenV= 13421516530 + LASXX= 74846 LTotXX= 74846 LenRXX= 155159 + LTotAB= 80313 MaxLAS= 396800 LenRXY= 0 + NonZer= 230005 LenScr= 720896 LnRSAI= 396800 + LnScr1= 1179648 LExtra= 0 Total= 2452503 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 5 LenV= 13421516530 + LASXX= 74846 LTotXX= 74846 LenRXX= 142455 + LTotAB= 67609 MaxLAS= 396800 LenRXY= 0 + NonZer= 217301 LenScr= 720896 LnRSAI= 396800 + LnScr1= 1179648 LExtra= 0 Total= 2439799 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1372246193D-01 E2= -0.3157750879D-01 + alpha-beta T2 = 0.8270328164D-01 E2= -0.1990005621D+00 + beta-beta T2 = 0.1372246193D-01 E2= -0.3157750879D-01 + ANorm= 0.1053635708D+01 + E2 = -0.2621555797D+00 EUMP2 = -0.77090779736130D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.76828624156D+02 E(PMP2)= -0.77090779736D+02 + Leave Link 804 at Thu Apr 4 17:56:45 2019, MaxMem= 13421772800 cpu: 6.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2993450. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + MP4(R+Q)= 0.19435297D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.9753515D-02 conv= 1.00D-05. + RLE energy= -0.2553680828 + E3= -0.12467393D-01 EROMP3= -0.77103247130D+02 + E4(SDQ)= -0.29989955D-02 ROMP4(SDQ)= -0.77106246125D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.25518768 E(Corr)= -77.083811833 + NORM(A)= 0.10503078D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.3036020D-01 conv= 1.00D-05. + RLE energy= -0.2588056736 + DE(Corr)= -0.26749281 E(CORR)= -77.096116966 Delta=-1.23D-02 + NORM(A)= 0.10515446D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.6112399D-01 conv= 1.00D-05. + RLE energy= -0.2718235729 + DE(Corr)= -0.26971732 E(CORR)= -77.098341475 Delta=-2.22D-03 + NORM(A)= 0.10585316D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.0471491D-01 conv= 1.00D-05. + RLE energy= -0.2779449059 + DE(Corr)= -0.27485364 E(CORR)= -77.103477792 Delta=-5.14D-03 + NORM(A)= 0.10637180D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.2421514D-02 conv= 1.00D-05. + RLE energy= -0.2784955388 + DE(Corr)= -0.27816759 E(CORR)= -77.106791747 Delta=-3.31D-03 + NORM(A)= 0.10644125D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.2967368D-03 conv= 1.00D-05. + RLE energy= -0.2783854458 + DE(Corr)= -0.27841674 E(CORR)= -77.107040894 Delta=-2.49D-04 + NORM(A)= 0.10643694D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 7.8401884D-04 conv= 1.00D-05. + RLE energy= -0.2783786266 + DE(Corr)= -0.27838131 E(CORR)= -77.107005470 Delta= 3.54D-05 + NORM(A)= 0.10643673D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.0893372D-04 conv= 1.00D-05. + RLE energy= -0.2783822380 + DE(Corr)= -0.27838230 E(CORR)= -77.107006456 Delta=-9.87D-07 + NORM(A)= 0.10643687D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 6.7936641D-05 conv= 1.00D-05. + RLE energy= -0.2783817461 + DE(Corr)= -0.27838159 E(CORR)= -77.107005742 Delta= 7.15D-07 + NORM(A)= 0.10643687D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.0110853D-05 conv= 1.00D-05. + RLE energy= -0.2783818128 + DE(Corr)= -0.27838181 E(CORR)= -77.107005964 Delta=-2.22D-07 + NORM(A)= 0.10643687D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 5.9824416D-06 conv= 1.00D-05. + RLE energy= -0.2783818218 + DE(Corr)= -0.27838181 E(CORR)= -77.107005964 Delta= 3.83D-10 + NORM(A)= 0.10643687D+01 + CI/CC converged in 11 iterations to DelEn= 3.83D-10 Conv= 1.00D-07 ErrA1= 5.98D-06 Conv= 1.00D-05 + Largest amplitude= 7.05D-02 + Time for triples= 4852.16 seconds. + T4(CCSD)= -0.12567995D-01 + T5(CCSD)= 0.42444479D-03 + CCSD(T)= -0.77119149514D+02 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 18:00:27 2019, MaxMem= 13421772800 cpu: 5149.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) + Virtual (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) + (SGG) (PIG) (PIG) (SGU) (SGU) (SGG) (PIU) (PIU) + (DLTG) (DLTG) (PIG) (PIG) (SGG) (SGU) (SGG) (DLTU) + (DLTU) (SGU) (PIU) (PIU) (SGU) (PIU) (PIU) (PIG) + (PIG) (SGG) (PIG) (PIG) (SGU) (SGG) (DLTG) (DLTG) + (SGU) (PIU) (PIU) (SGG) (DLTU) (DLTU) (PIG) (PIG) + (PIU) (PIU) (SGU) (SGG) (SGU) (PIG) (PIG) (SGG) + (SGU) + The electronic state is 1-SGG. + Alpha occ. eigenvalues -- -11.25222 -11.24841 -1.03518 -0.76767 -0.68095 + Alpha occ. eigenvalues -- -0.41197 -0.41197 + Alpha virt. eigenvalues -- 0.03752 0.03987 0.10843 0.10843 0.12015 + Alpha virt. eigenvalues -- 0.12015 0.13056 0.13895 0.17781 0.23241 + Alpha virt. eigenvalues -- 0.23241 0.26000 0.33426 0.35878 0.39026 + Alpha virt. eigenvalues -- 0.39026 0.42785 0.42785 0.48951 0.48951 + Alpha virt. eigenvalues -- 0.53380 0.54182 0.57483 0.59708 0.59708 + Alpha virt. eigenvalues -- 0.67696 0.77166 0.77166 0.83358 0.85088 + Alpha virt. eigenvalues -- 0.85088 0.86382 0.86382 0.99190 1.18763 + Alpha virt. eigenvalues -- 1.18763 1.25391 1.40104 1.55978 1.55978 + Alpha virt. eigenvalues -- 1.65023 1.65288 1.65288 1.67781 1.90457 + Alpha virt. eigenvalues -- 1.90457 1.94128 1.94128 2.16301 2.16301 + Alpha virt. eigenvalues -- 2.49190 2.58121 2.64039 2.79799 2.79799 + Alpha virt. eigenvalues -- 3.88742 4.06302 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O + Eigenvalues -- -11.25222 -11.24841 -1.03518 -0.76767 -0.68095 + 1 1 C 1S 0.70480 0.70593 -0.16722 0.10614 -0.00470 + 2 2S 0.01380 0.01582 0.31679 -0.21452 0.01104 + 3 3S -0.00697 -0.04956 0.27391 -0.28684 -0.15276 + 4 4S -0.00483 -0.03315 -0.00153 0.48750 -0.02773 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00065 -0.00007 -0.16448 -0.20222 0.38061 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -0.00125 0.02366 0.01715 0.18482 -0.02559 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00212 0.00855 0.00935 -0.11334 -0.01283 + 14 8D 0 0.00171 0.00138 0.02152 -0.00882 0.00465 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00309 -0.00525 -0.01312 0.00542 0.02413 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.70480 -0.70593 -0.16722 -0.10614 -0.00470 + 25 2S 0.01380 -0.01582 0.31679 0.21452 0.01104 + 26 3S -0.00697 0.04956 0.27391 0.28684 -0.15276 + 27 4S -0.00483 0.03315 -0.00153 -0.48750 -0.02773 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ -0.00065 -0.00007 0.16448 -0.20222 -0.38061 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00125 0.02366 -0.01715 0.18482 0.02559 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00212 0.00855 -0.00935 -0.11334 0.01283 + 37 8D 0 0.00171 -0.00138 0.02152 0.00882 0.00465 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00309 0.00525 -0.01312 -0.00542 0.02413 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S -0.00080 0.00055 0.09189 0.29903 0.29494 + 48 2S 0.00843 0.00084 -0.05251 0.30905 0.27577 + 49 3S 0.00203 0.00330 0.00285 -0.03778 0.01404 + 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 4PZ -0.00102 0.00069 0.01647 0.02733 0.02010 + 53 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 5PZ 0.00146 0.00074 -0.02572 0.07381 0.08558 + 56 4 H 1S -0.00080 -0.00055 0.09189 -0.29903 0.29494 + 57 2S 0.00843 -0.00084 -0.05251 -0.30905 0.27577 + 58 3S 0.00203 -0.00330 0.00285 0.03778 0.01404 + 59 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 4PZ 0.00102 0.00069 -0.01647 0.02733 -0.02010 + 62 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 5PZ -0.00146 0.00074 0.02572 0.07381 -0.08558 + 6 7 8 9 10 + (PIU)--O (PIU)--O (SGG)--V (SGU)--V (PIG)--V + Eigenvalues -- -0.41197 -0.41197 0.03752 0.03987 0.10843 + 1 1 C 1S 0.00000 0.00000 -0.01964 0.00981 0.00000 + 2 2S 0.00000 0.00000 0.00209 -0.05454 0.00000 + 3 3S 0.00000 0.00000 0.31754 1.31002 0.00000 + 4 4S 0.00000 0.00000 2.37517 14.09034 0.00000 + 5 5PX 0.00000 0.40646 0.00000 0.00000 0.00000 + 6 5PY 0.40646 0.00000 0.00000 0.00000 0.14524 + 7 5PZ 0.00000 0.00000 0.03182 -0.02749 0.00000 + 8 6PX 0.00000 0.24960 0.00000 0.00000 0.00000 + 9 6PY 0.24960 0.00000 0.00000 0.00000 -0.02715 + 10 6PZ 0.00000 0.00000 0.24302 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0.00000 + 55 5PZ -0.00584 -0.00014 0.00000 0.00000 0.00000 + 56 4 H 1S 0.02189 0.00006 0.00000 0.00000 0.00000 + 57 2S 0.04658 -0.00043 0.00000 0.00000 0.00000 + 58 3S -0.00435 0.00001 0.00000 0.00000 0.00000 + 59 4PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 60 4PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 61 4PZ 0.00017 0.00003 0.00000 0.00000 0.00000 + 62 5PX 0.00000 0.00000 -0.00002 0.00000 0.00000 + 63 5PY 0.00000 0.00000 0.00000 -0.00002 0.00000 + 64 5PZ 0.00101 -0.00019 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8D-2 0.00000 + 42 9D 0 0.00000 0.00164 + 43 9D+1 0.00000 0.00000 0.00002 + 44 9D-1 0.00000 0.00000 0.00000 0.00002 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 0.00336 0.00000 0.00000 0.00000 + 48 2S 0.00000 0.00239 0.00000 0.00000 0.00000 + 49 3S 0.00000 0.00002 0.00000 0.00000 0.00000 + 50 4PX 0.00000 0.00000 0.00004 0.00000 0.00000 + 51 4PY 0.00000 0.00000 0.00000 0.00004 0.00000 + 52 4PZ 0.00000 -0.00006 0.00000 0.00000 0.00000 + 53 5PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 54 5PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 55 5PZ 0.00000 -0.00183 0.00000 0.00000 0.00000 + 56 4 H 1S 0.00000 0.00508 0.00000 0.00000 0.00000 + 57 2S 0.00000 0.00661 0.00000 0.00000 0.00000 + 58 3S 0.00000 0.00001 0.00000 0.00000 0.00000 + 59 4PX 0.00000 0.00000 -0.00001 0.00000 0.00000 + 60 4PY 0.00000 0.00000 0.00000 -0.00001 0.00000 + 61 4PZ 0.00000 0.00017 0.00000 0.00000 0.00000 + 62 5PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 63 5PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 64 5PZ 0.00000 0.00090 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 9D-2 0.00000 + 47 3 H 1S 0.00000 0.36971 + 48 2S 0.00000 0.23138 0.34879 + 49 3S 0.00000 -0.00419 -0.01123 0.00330 + 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00062 + 51 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00005 + 54 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 4 H 1S 0.00000 0.00000 -0.00047 0.00316 0.00000 + 57 2S 0.00000 -0.00047 -0.00300 0.00849 0.00000 + 58 3S 0.00000 0.00316 0.00849 -0.00137 0.00000 + 59 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 4PZ 0.00000 0.00000 -0.00011 0.00009 0.00000 + 62 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 5PZ 0.00000 0.00006 0.00071 0.00161 0.00000 + 51 52 53 54 55 + 51 4PY 0.00062 + 52 4PZ 0.00000 0.00285 + 53 5PX 0.00000 0.00000 0.00002 + 54 5PY -0.00005 0.00000 0.00000 0.00002 + 55 5PZ 0.00000 0.00310 0.00000 0.00000 0.02687 + 56 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00006 + 57 2S 0.00000 -0.00011 0.00000 0.00000 0.00071 + 58 3S 0.00000 0.00009 0.00000 0.00000 0.00161 + 59 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 + 62 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 5PZ 0.00000 -0.00005 0.00000 0.00000 0.00144 + 56 57 58 59 60 + 56 4 H 1S 0.36971 + 57 2S 0.23138 0.34879 + 58 3S -0.00419 -0.01123 0.00330 + 59 4PX 0.00000 0.00000 0.00000 0.00062 + 60 4PY 0.00000 0.00000 0.00000 0.00000 0.00062 + 61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 5PX 0.00000 0.00000 0.00000 -0.00005 0.00000 + 63 5PY 0.00000 0.00000 0.00000 0.00000 -0.00005 + 64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 + 61 4PZ 0.00285 + 62 5PX 0.00000 0.00002 + 63 5PY 0.00000 0.00000 0.00002 + 64 5PZ 0.00310 0.00000 0.00000 0.02687 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99939 0.99970 0.99970 0.00000 + 2 2S 0.67045 0.33523 0.33523 0.00000 + 3 3S 0.57760 0.28880 0.28880 0.00000 + 4 4S -0.14891 -0.07446 -0.07446 0.00000 + 5 5PX 0.57059 0.28529 0.28529 0.00000 + 6 5PY 0.57059 0.28529 0.28529 0.00000 + 7 5PZ 0.80677 0.40339 0.40339 0.00000 + 8 6PX 0.39150 0.19575 0.19575 0.00000 + 9 6PY 0.39150 0.19575 0.19575 0.00000 + 10 6PZ -0.27541 -0.13771 -0.13771 0.00000 + 11 7PX 0.01934 0.00967 0.00967 0.00000 + 12 7PY 0.01934 0.00967 0.00967 0.00000 + 13 7PZ 0.09984 0.04992 0.04992 0.00000 + 14 8D 0 0.01148 0.00574 0.00574 0.00000 + 15 8D+1 0.01648 0.00824 0.00824 0.00000 + 16 8D-1 0.01648 0.00824 0.00824 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.01540 0.00770 0.00770 0.00000 + 20 9D+1 -0.00197 -0.00099 -0.00099 0.00000 + 21 9D-1 -0.00197 -0.00099 -0.00099 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 1.99939 0.99970 0.99970 0.00000 + 25 2S 0.67045 0.33523 0.33523 0.00000 + 26 3S 0.57760 0.28880 0.28880 0.00000 + 27 4S -0.14891 -0.07446 -0.07446 0.00000 + 28 5PX 0.57059 0.28529 0.28529 0.00000 + 29 5PY 0.57059 0.28529 0.28529 0.00000 + 30 5PZ 0.80677 0.40339 0.40339 0.00000 + 31 6PX 0.39150 0.19575 0.19575 0.00000 + 32 6PY 0.39150 0.19575 0.19575 0.00000 + 33 6PZ -0.27541 -0.13771 -0.13771 0.00000 + 34 7PX 0.01934 0.00967 0.00967 0.00000 + 35 7PY 0.01934 0.00967 0.00967 0.00000 + 36 7PZ 0.09984 0.04992 0.04992 0.00000 + 37 8D 0 0.01148 0.00574 0.00574 0.00000 + 38 8D+1 0.01648 0.00824 0.00824 0.00000 + 39 8D-1 0.01648 0.00824 0.00824 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.01540 0.00770 0.00770 0.00000 + 43 9D+1 -0.00197 -0.00099 -0.00099 0.00000 + 44 9D-1 -0.00197 -0.00099 -0.00099 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.73770 0.36885 0.36885 0.00000 + 48 2S 0.50216 0.25108 0.25108 0.00000 + 49 3S -0.00373 -0.00187 -0.00187 0.00000 + 50 4PX 0.00671 0.00336 0.00336 0.00000 + 51 4PY 0.00671 0.00336 0.00336 0.00000 + 52 4PZ 0.02421 0.01210 0.01210 0.00000 + 53 5PX -0.00265 -0.00133 -0.00133 0.00000 + 54 5PY -0.00265 -0.00133 -0.00133 0.00000 + 55 5PZ -0.01696 -0.00848 -0.00848 0.00000 + 56 4 H 1S 0.73770 0.36885 0.36885 0.00000 + 57 2S 0.50216 0.25108 0.25108 0.00000 + 58 3S -0.00373 -0.00187 -0.00187 0.00000 + 59 4PX 0.00671 0.00336 0.00336 0.00000 + 60 4PY 0.00671 0.00336 0.00336 0.00000 + 61 4PZ 0.02421 0.01210 0.01210 0.00000 + 62 5PX -0.00265 -0.00133 -0.00133 0.00000 + 63 5PY -0.00265 -0.00133 -0.00133 0.00000 + 64 5PZ -0.01696 -0.00848 -0.00848 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 + 1 C 4.727193 0.984540 0.008378 0.028385 + 2 C 0.984540 4.727193 0.028385 0.008378 + 3 H 0.008378 0.028385 1.190690 0.024051 + 4 H 0.028385 0.008378 0.024051 1.190690 + Atomic-Atomic Spin Densities. + 1 2 3 4 + 1 C 0.000000 0.000000 0.000000 0.000000 + 2 C 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C 0.251504 0.000000 + 2 C 0.251504 0.000000 + 3 H -0.251504 0.000000 + 4 H -0.251504 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 0.000000 + 2 C 0.000000 0.000000 + Electronic spatial extent (au): = 61.0023 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -14.0475 YY= -14.0475 ZZ= -6.7198 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -2.4426 YY= -2.4426 ZZ= 4.8851 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -17.8265 YYYY= -17.8265 ZZZZ= -36.0325 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -5.9422 XXZZ= -12.6373 YYZZ= -12.6373 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.483590601728D+01 E-N=-2.284270531672D+02 KE= 7.671473460336D+01 + Symmetry AG KE= 3.802234731655D+01 + Symmetry B1G KE= 8.166064628461D-35 + Symmetry B2G KE=-4.156753754585D-21 + Symmetry B3G KE= 1.411856107416D-30 + Symmetry AU KE= 4.427763803688D-34 + Symmetry B1U KE= 3.451796082590D+01 + Symmetry B2U KE= 2.087213230452D+00 + Symmetry B3U KE= 2.087213230452D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -11.252223 16.003195 + 2 (SGU)--O -11.248408 16.048637 + 3 (SGG)--O -1.035182 1.808390 + 4 (SGU)--O -0.767665 1.210344 + 5 (SGG)--O -0.680948 1.199589 + 6 (PIU)--O -0.411972 1.043607 + 7 (PIU)--O -0.411972 1.043607 + 8 (SGG)--V 0.037518 0.065125 + 9 (SGU)--V 0.039871 0.061726 + 10 (PIG)--V 0.108434 0.255377 + 11 (PIG)--V 0.108434 0.255377 + 12 (PIU)--V 0.120145 0.188392 + 13 (PIU)--V 0.120145 0.188392 + 14 (SGG)--V 0.130558 0.197410 + 15 (SGU)--V 0.138947 0.270848 + 16 (SGG)--V 0.177806 0.278379 + 17 (PIG)--V 0.232413 0.883465 + 18 (PIG)--V 0.232413 0.883465 + 19 (SGU)--V 0.260005 0.394384 + 20 (SGU)--V 0.334262 0.799507 + 21 (SGG)--V 0.358781 0.802315 + 22 (PIU)--V 0.390261 0.474731 + 23 (PIU)--V 0.390261 0.474731 + 24 (DLTG)--V 0.427849 0.499952 + 25 (DLTG)--V 0.427849 0.499952 + 26 (PIG)--V 0.489506 0.748659 + 27 (PIG)--V 0.489506 0.748659 + 28 (SGG)--V 0.533800 0.903956 + 29 (SGU)--V 0.541818 0.946561 + 30 (SGG)--V 0.574828 0.716887 + 31 (DLTU)--V 0.597078 0.637286 + 32 (DLTU)--V 0.597078 0.637286 + 33 (SGU)--V 0.676958 0.874280 + 34 (PIU)--V 0.771665 1.378811 + 35 (PIU)--V 0.771665 1.378811 + 36 (SGU)--V 0.833581 1.752942 + 37 (PIU)--V 0.850876 1.421669 + 38 (PIU)--V 0.850876 1.421669 + 39 (PIG)--V 0.863816 1.722537 + 40 (PIG)--V 0.863816 1.722537 + 41 (SGG)--V 0.991896 2.098375 + 42 (PIG)--V 1.187628 1.646128 + 43 (PIG)--V 1.187628 1.646128 + 44 (SGU)--V 1.253912 2.768338 + 45 (SGG)--V 1.401044 2.065313 + 46 (DLTG)--V 1.559778 2.072326 + 47 (DLTG)--V 1.559778 2.072326 + 48 (SGU)--V 1.650234 2.741053 + 49 (PIU)--V 1.652884 2.202442 + 50 (PIU)--V 1.652884 2.202442 + 51 (SGG)--V 1.677806 2.356363 + 52 (DLTU)--V 1.904573 2.418632 + 53 (DLTU)--V 1.904573 2.418632 + 54 (PIG)--V 1.941283 2.750886 + 55 (PIG)--V 1.941283 2.750886 + 56 (PIU)--V 2.163014 2.795318 + 57 (PIU)--V 2.163014 2.795318 + 58 (SGU)--V 2.491903 3.312683 + 59 (SGG)--V 2.581210 3.589606 + 60 (SGU)--V 2.640387 4.475001 + 61 (PIG)--V 2.797988 3.421398 + 62 (PIG)--V 2.797988 3.421398 + 63 (SGG)--V 3.887422 6.106229 + 64 (SGU)--V 4.063021 6.161478 + Total kinetic energy from orbitals= 7.671473460336D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 C(13) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 18:00:28 2019, MaxMem= 13421772800 cpu: 4.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\C2H2\LOOS\04-Apr-2019 + \0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\C\C,1,1.1989086 + \X,2,1.,1,90.\H,2,1.06216907,3,90.,1,180.,0\X,1,1.,2,90.,3,180.,0\H,1, + 1.06216907,5,90.,2,180.,0\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-76 + .8286242\MP2=-77.0907797\MP3=-77.1032471\PUHF=-76.8286242\PMP2-0=-77.0 + 907797\MP4SDQ=-77.1062461\CCSD=-77.107006\CCSD(T)=-77.1191495\RMSD=1.9 + 98e-09\PG=D*H [C*(H1C1.C1H1)]\\@ + + + FIREWORKS ENDED + AND SPECTATORS GONE AWAY.... + AH, HOW VAST AND DARK + SHIKI + Job cpu time: 0 days 1 hours 26 minutes 31.2 seconds. + File lengths (MBytes): RWF= 62 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 18:00:28 2019. diff --git a/G09/Large_core/Molecules/avdz/C2H4.out b/G09/Large_core/Molecules/avdz/C2H4.out new file mode 100644 index 0000000..b6ad416 --- /dev/null +++ b/G09/Large_core/Molecules/avdz/C2H4.out @@ -0,0 +1,4660 @@ + Entering Gaussian System, Link 0=g09 + Input=C2H4.inp + Output=C2H4.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-98653.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 98654. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 18:00:28 2019, MaxMem= 13421772800 cpu: 1.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + C 1 RCC + H 1 RCH 2 HCC + H 1 RCH 2 HCC 3 180. 0 + H 2 RCH 1 HCC 3 0. 0 + H 2 RCH 1 HCC 3 180. 0 + Variables: + RCC 1.32719 + RCH 1.08577 + HCC 121.95018 + + NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 + IAtWgt= 12 12 1 1 1 1 + AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Thu Apr 4 18:00:28 2019, MaxMem= 13421772800 cpu: 1.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 6 0 0.000000 0.000000 1.327189 + 3 1 0 0.921289 0.000000 -0.574572 + 4 1 0 -0.921289 0.000000 -0.574572 + 5 1 0 0.921289 0.000000 1.901761 + 6 1 0 -0.921289 0.000000 1.901761 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.327189 0.000000 + 3 H 1.085775 2.113165 0.000000 + 4 H 1.085775 2.113165 1.842578 0.000000 + 5 H 2.113165 1.085775 2.476333 3.086635 0.000000 + 6 H 2.113165 1.085775 3.086635 2.476333 1.842578 + 6 + 6 H 0.000000 + Stoichiometry C2H4 + Framework group D2H[C2"(C.C),SG(H4)] + Deg. of freedom 3 + Full point group D2H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup D2 NOp 4 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.663594 + 2 6 0 0.000000 0.000000 -0.663594 + 3 1 0 0.000000 0.921289 1.238166 + 4 1 0 0.000000 -0.921289 1.238166 + 5 1 0 0.000000 0.921289 -1.238166 + 6 1 0 0.000000 -0.921289 -1.238166 + --------------------------------------------------------------------- + Rotational constants (GHZ): 147.6999281 30.1740593 25.0554140 + Leave Link 202 at Thu Apr 4 18:00:28 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 78 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.254011736008 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.254011736008 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.254011736008 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.254011736008 + 0.4690000000D-01 0.1000000000D+01 + Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.254011736008 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 1.254011736008 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.254011736008 + 0.4041000000D-01 0.1000000000D+01 + Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.254011736008 + 0.5500000000D+00 0.1000000000D+01 + Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.254011736008 + 0.1510000000D+00 0.1000000000D+01 + Atom C2 Shell 10 S 7 bf 24 - 24 0.000000000000 0.000000000000 -1.254011736008 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C2 Shell 11 S 7 bf 25 - 25 0.000000000000 0.000000000000 -1.254011736008 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -1.254011736008 + 0.1596000000D+00 0.1000000000D+01 + Atom C2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 -1.254011736008 + 0.4690000000D-01 0.1000000000D+01 + Atom C2 Shell 14 P 3 bf 28 - 30 0.000000000000 0.000000000000 -1.254011736008 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 -1.254011736008 + 0.1517000000D+00 0.1000000000D+01 + Atom C2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 -1.254011736008 + 0.4041000000D-01 0.1000000000D+01 + Atom C2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 -1.254011736008 + 0.5500000000D+00 0.1000000000D+01 + Atom C2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 -1.254011736008 + 0.1510000000D+00 0.1000000000D+01 + Atom H3 Shell 19 S 3 bf 47 - 47 0.000000000000 1.740983911482 2.339795424280 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 20 S 1 bf 48 - 48 0.000000000000 1.740983911482 2.339795424280 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 21 S 1 bf 49 - 49 0.000000000000 1.740983911482 2.339795424280 + 0.2974000000D-01 0.1000000000D+01 + Atom H3 Shell 22 P 1 bf 50 - 52 0.000000000000 1.740983911482 2.339795424280 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 23 P 1 bf 53 - 55 0.000000000000 1.740983911482 2.339795424280 + 0.1410000000D+00 0.1000000000D+01 + Atom H4 Shell 24 S 3 bf 56 - 56 0.000000000000 -1.740983911482 2.339795424280 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 25 S 1 bf 57 - 57 0.000000000000 -1.740983911482 2.339795424280 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 26 S 1 bf 58 - 58 0.000000000000 -1.740983911482 2.339795424280 + 0.2974000000D-01 0.1000000000D+01 + Atom H4 Shell 27 P 1 bf 59 - 61 0.000000000000 -1.740983911482 2.339795424280 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 28 P 1 bf 62 - 64 0.000000000000 -1.740983911482 2.339795424280 + 0.1410000000D+00 0.1000000000D+01 + Atom H5 Shell 29 S 3 bf 65 - 65 0.000000000000 1.740983911482 -2.339795424280 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H5 Shell 30 S 1 bf 66 - 66 0.000000000000 1.740983911482 -2.339795424280 + 0.1220000000D+00 0.1000000000D+01 + Atom H5 Shell 31 S 1 bf 67 - 67 0.000000000000 1.740983911482 -2.339795424280 + 0.2974000000D-01 0.1000000000D+01 + Atom H5 Shell 32 P 1 bf 68 - 70 0.000000000000 1.740983911482 -2.339795424280 + 0.7270000000D+00 0.1000000000D+01 + Atom H5 Shell 33 P 1 bf 71 - 73 0.000000000000 1.740983911482 -2.339795424280 + 0.1410000000D+00 0.1000000000D+01 + Atom H6 Shell 34 S 3 bf 74 - 74 0.000000000000 -1.740983911482 -2.339795424280 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H6 Shell 35 S 1 bf 75 - 75 0.000000000000 -1.740983911482 -2.339795424280 + 0.1220000000D+00 0.1000000000D+01 + Atom H6 Shell 36 S 1 bf 76 - 76 0.000000000000 -1.740983911482 -2.339795424280 + 0.2974000000D-01 0.1000000000D+01 + Atom H6 Shell 37 P 1 bf 77 - 79 0.000000000000 -1.740983911482 -2.339795424280 + 0.7270000000D+00 0.1000000000D+01 + Atom H6 Shell 38 P 1 bf 80 - 82 0.000000000000 -1.740983911482 -2.339795424280 + 0.1410000000D+00 0.1000000000D+01 + There are 20 symmetry adapted cartesian basis functions of AG symmetry. + There are 4 symmetry adapted cartesian basis functions of B1G symmetry. + There are 7 symmetry adapted cartesian basis functions of B2G symmetry. + There are 12 symmetry adapted cartesian basis functions of B3G symmetry. + There are 4 symmetry adapted cartesian basis functions of AU symmetry. + There are 20 symmetry adapted cartesian basis functions of B1U symmetry. + There are 12 symmetry adapted cartesian basis functions of B2U symmetry. + There are 7 symmetry adapted cartesian basis functions of B3U symmetry. + There are 18 symmetry adapted basis functions of AG symmetry. + There are 4 symmetry adapted basis functions of B1G symmetry. + There are 7 symmetry adapted basis functions of B2G symmetry. + There are 12 symmetry adapted basis functions of B3G symmetry. + There are 4 symmetry adapted basis functions of AU symmetry. + There are 18 symmetry adapted basis functions of B1U symmetry. + There are 12 symmetry adapted basis functions of B2U symmetry. + There are 7 symmetry adapted basis functions of B3U symmetry. + 82 basis functions, 130 primitive gaussians, 86 cartesian basis functions + 8 alpha electrons 8 beta electrons + nuclear repulsion energy 33.4056044609 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 18:00:28 2019, MaxMem= 13421772800 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 82 RedAO= T EigKep= 1.28D-04 NBF= 18 4 7 12 4 18 12 7 + NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 7 12 4 18 12 7 + Leave Link 302 at Thu Apr 4 18:00:28 2019, MaxMem= 13421772800 cpu: 4.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 18:00:28 2019, MaxMem= 13421772800 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.97D-02 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -78.2234187005261 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) + Virtual (B2G) (AG) (B2U) (B1U) (B3U) (B3G) (AG) (B2U) + (AG) (B2G) (B1U) (AG) (B1U) (B2U) (B3G) (B1G) + (B1U) (B1U) (AG) (AU) (B3U) (B3G) (B2U) (B2G) + (AG) (B2U) (B3G) (B3U) (B1U) (AG) (B2U) (AG) (B1U) + (B1G) (B3G) (B1U) (B2G) (B3U) (B3G) (B1U) (AU) + (AG) (B2G) (B2U) (B1U) (B3G) (B3U) (AG) (B2U) + (B1G) (B1U) (AG) (B3G) (AU) (AG) (B2G) (B2U) (AG) + (B1U) (B3U) (B1U) (B3G) (B2U) (B1G) (B2G) (AU) + (B1U) (AG) (B3G) (AG) (B1U) (B2U) (B1U) (B3G) + The electronic state of the initial guess is 1-AG. + Leave Link 401 at Thu Apr 4 18:00:29 2019, MaxMem= 13421772800 cpu: 4.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=6717476. + IVT= 43990 IEndB= 43990 NGot= 13421772800 MDV= 13420188207 + LenX= 13420188207 LenY= 13420180370 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -77.9106859484434 + DIIS: error= 4.98D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -77.9106859484434 IErMin= 1 ErrMin= 4.98D-02 + ErrMax= 4.98D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-01 BMatP= 1.31D-01 + IDIUse=3 WtCom= 5.02D-01 WtEn= 4.98D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.349 Goal= None Shift= 0.000 + GapD= 0.349 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=1.71D-02 MaxDP=2.12D-01 OVMax= 1.67D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -77.9823498781265 Delta-E= -0.071663929683 Rises=F Damp=T + DIIS: error= 1.64D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -77.9823498781265 IErMin= 2 ErrMin= 1.64D-02 + ErrMax= 1.64D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-02 BMatP= 1.31D-01 + IDIUse=3 WtCom= 8.36D-01 WtEn= 1.64D-01 + Coeff-Com: -0.513D+00 0.151D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.429D+00 0.143D+01 + Gap= 0.417 Goal= None Shift= 0.000 + RMSDP=8.05D-03 MaxDP=1.06D-01 DE=-7.17D-02 OVMax= 4.67D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -78.0434054975810 Delta-E= -0.061055619454 Rises=F Damp=F + DIIS: error= 2.24D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -78.0434054975810 IErMin= 3 ErrMin= 2.24D-03 + ErrMax= 2.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-04 BMatP= 2.03D-02 + IDIUse=3 WtCom= 9.78D-01 WtEn= 2.24D-02 + Coeff-Com: 0.262D-01-0.116D+00 0.109D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.257D-01-0.114D+00 0.109D+01 + Gap= 0.419 Goal= None Shift= 0.000 + RMSDP=5.16D-04 MaxDP=7.59D-03 DE=-6.11D-02 OVMax= 5.74D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -78.0436033400134 Delta-E= -0.000197842432 Rises=F Damp=F + DIIS: error= 4.82D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -78.0436033400134 IErMin= 4 ErrMin= 4.82D-04 + ErrMax= 4.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-06 BMatP= 1.33D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.82D-03 + Coeff-Com: 0.157D-03 0.947D-02-0.256D+00 0.125D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.156D-03 0.943D-02-0.254D+00 0.124D+01 + Gap= 0.418 Goal= None Shift= 0.000 + RMSDP=6.81D-05 MaxDP=8.42D-04 DE=-1.98D-04 OVMax= 1.57D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -78.0436160506125 Delta-E= -0.000012710599 Rises=F Damp=F + DIIS: error= 8.22D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -78.0436160506125 IErMin= 5 ErrMin= 8.22D-05 + ErrMax= 8.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 5.43D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.426D-03 0.152D-02-0.794D-02-0.130D+00 0.114D+01 + Coeff: -0.426D-03 0.152D-02-0.794D-02-0.130D+00 0.114D+01 + Gap= 0.419 Goal= None Shift= 0.000 + RMSDP=9.93D-06 MaxDP=1.18D-04 DE=-1.27D-05 OVMax= 2.96D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -78.0436163669756 Delta-E= -0.000000316363 Rises=F Damp=F + DIIS: error= 7.04D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -78.0436163669756 IErMin= 6 ErrMin= 7.04D-06 + ErrMax= 7.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-09 BMatP= 1.19D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.972D-04-0.475D-03 0.542D-02 0.161D-01-0.299D+00 0.128D+01 + Coeff: 0.972D-04-0.475D-03 0.542D-02 0.161D-01-0.299D+00 0.128D+01 + Gap= 0.419 Goal= None Shift= 0.000 + RMSDP=1.70D-06 MaxDP=2.32D-05 DE=-3.16D-07 OVMax= 3.35D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -78.0436163726614 Delta-E= -0.000000005686 Rises=F Damp=F + DIIS: error= 1.71D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -78.0436163726614 IErMin= 7 ErrMin= 1.71D-06 + ErrMax= 1.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-11 BMatP= 2.06D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.406D-04 0.165D-03-0.178D-02-0.260D-02 0.801D-01-0.432D+00 + Coeff-Com: 0.136D+01 + Coeff: -0.406D-04 0.165D-03-0.178D-02-0.260D-02 0.801D-01-0.432D+00 + Coeff: 0.136D+01 + Gap= 0.419 Goal= None Shift= 0.000 + RMSDP=3.10D-07 MaxDP=3.35D-06 DE=-5.69D-09 OVMax= 9.02D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -78.0436163728186 Delta-E= -0.000000000157 Rises=F Damp=F + DIIS: error= 2.22D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -78.0436163728186 IErMin= 8 ErrMin= 2.22D-07 + ErrMax= 2.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.54D-13 BMatP= 4.88D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.814D-05-0.396D-04 0.475D-03 0.680D-03-0.219D-01 0.120D+00 + Coeff-Com: -0.448D+00 0.135D+01 + Coeff: 0.814D-05-0.396D-04 0.475D-03 0.680D-03-0.219D-01 0.120D+00 + Coeff: -0.448D+00 0.135D+01 + Gap= 0.419 Goal= None Shift= 0.000 + RMSDP=7.41D-08 MaxDP=1.35D-06 DE=-1.57D-10 OVMax= 1.68D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -78.0436163728227 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 4.39D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -78.0436163728227 IErMin= 9 ErrMin= 4.39D-08 + ErrMax= 4.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-14 BMatP= 9.54D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.104D-05 0.552D-05-0.655D-04-0.886D-04 0.307D-02-0.170D-01 + Coeff-Com: 0.709D-01-0.331D+00 0.127D+01 + Coeff: -0.104D-05 0.552D-05-0.655D-04-0.886D-04 0.307D-02-0.170D-01 + Coeff: 0.709D-01-0.331D+00 0.127D+01 + Gap= 0.419 Goal= None Shift= 0.000 + RMSDP=8.06D-09 MaxDP=1.38D-07 DE=-4.04D-12 OVMax= 2.58D-07 + + SCF Done: E(ROHF) = -78.0436163728 A.U. after 9 cycles + NFock= 9 Conv=0.81D-08 -V/T= 2.0016 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.791713432725D+01 PE=-2.479719024018D+02 EE= 5.860554724078D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Thu Apr 4 18:00:29 2019, MaxMem= 13421772800 cpu: 12.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.97D-02 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.15D-04 + Largest core mixing into a valence orbital is 3.99D-05 + Largest valence mixing into a core orbital is 1.15D-04 + Largest core mixing into a valence orbital is 3.99D-05 + Range of M.O.s used for correlation: 3 82 + NBasis= 82 NAE= 8 NBE= 8 NFC= 2 NFV= 0 + NROrb= 80 NOA= 6 NOB= 6 NVA= 74 NVB= 74 + + **** Warning!!: The largest alpha MO coefficient is 0.34396767D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.34396767D+02 + + Singles contribution to E2= -0.8120179908D-15 + Leave Link 801 at Thu Apr 4 18:00:29 2019, MaxMem= 13421772800 cpu: 4.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 6 LenV= 13421445174 + LASXX= 190882 LTotXX= 190882 LenRXX= 391912 + LTotAB= 201030 MaxLAS= 663360 LenRXY= 0 + NonZer= 582794 LenScr= 1441792 LnRSAI= 663360 + LnScr1= 1441792 LExtra= 0 Total= 3938856 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 6. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 6 LenV= 13421445174 + LASXX= 190882 LTotXX= 190882 LenRXX= 362329 + LTotAB= 171447 MaxLAS= 663360 LenRXY= 0 + NonZer= 553211 LenScr= 1441792 LnRSAI= 663360 + LnScr1= 1441792 LExtra= 0 Total= 3909273 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 6. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1202700578D-01 E2= -0.3133586305D-01 + alpha-beta T2 = 0.8238332570D-01 E2= -0.2218928121D+00 + beta-beta T2 = 0.1202700578D-01 E2= -0.3133586305D-01 + ANorm= 0.1051873252D+01 + E2 = -0.2845645382D+00 EUMP2 = -0.78328180911060D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.78043616373D+02 E(PMP2)= -0.78328180911D+02 + Leave Link 804 at Thu Apr 4 18:00:30 2019, MaxMem= 13421772800 cpu: 9.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=6624004. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + MP4(R+Q)= 0.32023763D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.9437364D-02 conv= 1.00D-05. + RLE energy= -0.2779947768 + E3= -0.25298740D-01 EROMP3= -0.78353479651D+02 + E4(SDQ)= -0.31510620D-02 ROMP4(SDQ)= -0.78356630713D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.27783952 E(Corr)= -78.321455889 + NORM(A)= 0.10489814D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 3.8000832D-01 conv= 1.00D-05. + RLE energy= -0.2846021568 + DE(Corr)= -0.30269379 E(CORR)= -78.346310168 Delta=-2.49D-02 + NORM(A)= 0.10514304D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 3.0736994D-01 conv= 1.00D-05. + RLE energy= -0.2968201656 + DE(Corr)= -0.30476175 E(CORR)= -78.348378122 Delta=-2.07D-03 + NORM(A)= 0.10571432D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 1.8746522D-01 conv= 1.00D-05. + RLE energy= -0.3114914310 + DE(Corr)= -0.30823986 E(CORR)= -78.351856232 Delta=-3.48D-03 + NORM(A)= 0.10660326D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 2.5501964D-02 conv= 1.00D-05. + RLE energy= -0.3133500515 + DE(Corr)= -0.31303990 E(CORR)= -78.356656274 Delta=-4.80D-03 + NORM(A)= 0.10674679D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 5.5859676D-03 conv= 1.00D-05. + RLE energy= -0.3137701733 + DE(Corr)= -0.31363035 E(CORR)= -78.357246719 Delta=-5.90D-04 + NORM(A)= 0.10677851D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 8.6516148D-04 conv= 1.00D-05. + RLE energy= -0.3137667243 + DE(Corr)= -0.31376750 E(CORR)= -78.357383868 Delta=-1.37D-04 + NORM(A)= 0.10677892D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 2.6827604D-04 conv= 1.00D-05. + RLE energy= -0.3137682459 + DE(Corr)= -0.31376923 E(CORR)= -78.357385605 Delta=-1.74D-06 + NORM(A)= 0.10677879D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 6.8058423D-05 conv= 1.00D-05. + RLE energy= -0.3137678567 + DE(Corr)= -0.31376789 E(CORR)= -78.357384264 Delta= 1.34D-06 + NORM(A)= 0.10677878D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 1.9170748D-05 conv= 1.00D-05. + RLE energy= -0.3137679416 + DE(Corr)= -0.31376800 E(CORR)= -78.357384376 Delta=-1.11D-07 + NORM(A)= 0.10677878D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 6.7247253D-06 conv= 1.00D-05. + RLE energy= -0.3137680261 + DE(Corr)= -0.31376800 E(CORR)= -78.357384377 Delta=-1.10D-09 + NORM(A)= 0.10677878D+01 + CI/CC converged in 11 iterations to DelEn=-1.10D-09 Conv= 1.00D-07 ErrA1= 6.72D-06 Conv= 1.00D-05 + Largest amplitude= 8.12D-02 + Time for triples= 10618.51 seconds. + T4(CCSD)= -0.11343635D-01 + T5(CCSD)= 0.25585786D-03 + CCSD(T)= -0.78368472154D+02 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 18:08:28 2019, MaxMem= 13421772800 cpu: 11038.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) + Virtual (AG) (B1U) (B2U) (B3G) (B2G) (B3U) (AG) (B1U) + (B2U) (AG) (B3G) (B2G) (B1U) (AG) (B2U) (B1G) + (B1U) (AU) (AG) (B1U) (B3U) (B3G) (B2U) (AG) (B3G) + (B2G) (B2U) (AG) (B3U) (B2U) (B1U) (B3G) (AG) + (B1G) (B1U) (B1U) (B2G) (B1U) (AU) (B3U) (B3G) + (AG) (B2G) (B2U) (B1U) (B3G) (B2U) (AG) (B3U) + (B1G) (B1U) (AG) (B3G) (AU) (AG) (B2G) (B2U) (AG) + (B1U) (B3U) (B3G) (B1U) (B1G) (B2U) (B2G) (AU) + (B1U) (AG) (B3G) (AG) (B1U) (B2U) (B1U) (B3G) + The electronic state is 1-AG. + Alpha occ. eigenvalues -- -11.23954 -11.23781 -1.03724 -0.79322 -0.64150 + Alpha occ. eigenvalues -- -0.59045 -0.50394 -0.37815 + Alpha virt. eigenvalues -- 0.04042 0.05019 0.05145 0.07087 0.10245 + Alpha virt. eigenvalues -- 0.12042 0.12748 0.14676 0.17749 0.17858 + Alpha virt. eigenvalues -- 0.20662 0.20992 0.22420 0.25241 0.29267 + Alpha virt. eigenvalues -- 0.32770 0.32896 0.40321 0.40665 0.41332 + Alpha virt. eigenvalues -- 0.43845 0.45086 0.47240 0.53253 0.54120 + Alpha virt. eigenvalues -- 0.54804 0.55925 0.60098 0.61182 0.61316 + Alpha virt. eigenvalues -- 0.61758 0.63176 0.64165 0.65141 0.69467 + Alpha virt. eigenvalues -- 0.72957 0.73019 0.80165 0.84713 0.88222 + Alpha virt. eigenvalues -- 0.88518 0.99300 1.08798 1.18369 1.23681 + Alpha virt. eigenvalues -- 1.29022 1.45182 1.45307 1.51458 1.52042 + Alpha virt. eigenvalues -- 1.62642 1.69189 1.76460 1.79063 1.84540 + Alpha virt. eigenvalues -- 1.87945 1.95806 2.01065 2.06126 2.09555 + Alpha virt. eigenvalues -- 2.12286 2.13353 2.13670 2.16148 2.39558 + Alpha virt. eigenvalues -- 2.43824 2.46450 2.64897 2.67328 2.79744 + Alpha virt. eigenvalues -- 2.80954 2.89780 3.41145 3.49448 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (AG)--O (B1U)--O (AG)--O (B1U)--O (B2U)--O + Eigenvalues -- -11.23954 -11.23781 -1.03724 -0.79322 -0.64150 + 1 1 C 1S 0.70522 0.70562 -0.15331 -0.11568 0.00000 + 2 2S 0.01455 0.01494 0.29777 0.23600 0.00000 + 3 3S -0.01636 -0.03368 0.13535 0.31468 0.00000 + 4 4S -0.00487 -0.01664 -0.01280 -0.31388 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.31543 + 7 5PZ 0.00008 0.00019 -0.11653 0.16324 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.05039 + 10 6PZ -0.00326 0.01157 -0.05085 -0.12290 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 -0.00982 + 13 7PZ -0.00087 0.00332 0.00059 0.07364 0.00000 + 14 8D 0 0.00033 0.00034 0.01970 -0.00920 0.00000 + 15 8D+1 0.00000 0.00000 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4PX 0.00000 0.00039 + 78 4PY 0.00000 0.00000 0.00168 + 79 4PZ 0.00000 0.00000 0.00000 0.00082 + 80 5PX 0.00000 0.00009 0.00000 0.00000 0.00009 + 81 5PY 0.00000 0.00000 0.00078 0.00000 0.00000 + 82 5PZ 0.00000 0.00000 0.00000 0.00042 0.00000 + 81 82 + 81 5PY 0.00856 + 82 5PZ 0.00000 0.00501 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99935 0.99967 0.99967 0.00000 + 2 2S 0.66666 0.33333 0.33333 0.00000 + 3 3S 0.43957 0.21979 0.21979 0.00000 + 4 4S -0.11974 -0.05987 -0.05987 0.00000 + 5 5PX 0.51106 0.25553 0.25553 0.00000 + 6 5PY 0.70188 0.35094 0.35094 0.00000 + 7 5PZ 0.76312 0.38156 0.38156 0.00000 + 8 6PX 0.41471 0.20736 0.20736 0.00000 + 9 6PY 0.14324 0.07162 0.07162 0.00000 + 10 6PZ -0.01889 -0.00945 -0.00945 0.00000 + 11 7PX 0.02884 0.01442 0.01442 0.00000 + 12 7PY -0.02369 -0.01185 -0.01185 0.00000 + 13 7PZ 0.06647 0.03324 0.03324 0.00000 + 14 8D 0 0.01291 0.00646 0.00646 0.00000 + 15 8D+1 0.01367 0.00684 0.00684 0.00000 + 16 8D-1 0.03098 0.01549 0.01549 0.00000 + 17 8D+2 0.00490 0.00245 0.00245 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.01756 -0.00878 -0.00878 0.00000 + 20 9D+1 0.00793 0.00396 0.00396 0.00000 + 21 9D-1 -0.09464 -0.04732 -0.04732 0.00000 + 22 9D+2 -0.01428 -0.00714 -0.00714 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 1.99935 0.99967 0.99967 0.00000 + 25 2S 0.66666 0.33333 0.33333 0.00000 + 26 3S 0.43957 0.21979 0.21979 0.00000 + 27 4S -0.11974 -0.05987 -0.05987 0.00000 + 28 5PX 0.51106 0.25553 0.25553 0.00000 + 29 5PY 0.70188 0.35094 0.35094 0.00000 + 30 5PZ 0.76312 0.38156 0.38156 0.00000 + 31 6PX 0.41471 0.20736 0.20736 0.00000 + 32 6PY 0.14324 0.07162 0.07162 0.00000 + 33 6PZ -0.01889 -0.00945 -0.00945 0.00000 + 34 7PX 0.02884 0.01442 0.01442 0.00000 + 35 7PY -0.02369 -0.01185 -0.01185 0.00000 + 36 7PZ 0.06647 0.03324 0.03324 0.00000 + 37 8D 0 0.01291 0.00646 0.00646 0.00000 + 38 8D+1 0.01367 0.00684 0.00684 0.00000 + 39 8D-1 0.03098 0.01549 0.01549 0.00000 + 40 8D+2 0.00490 0.00245 0.00245 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.01756 -0.00878 -0.00878 0.00000 + 43 9D+1 0.00793 0.00396 0.00396 0.00000 + 44 9D-1 -0.09464 -0.04732 -0.04732 0.00000 + 45 9D+2 -0.01428 -0.00714 -0.00714 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.76993 0.38496 0.38496 0.00000 + 48 2S 0.47300 0.23650 0.23650 0.00000 + 49 3S 0.00678 0.00339 0.00339 0.00000 + 50 4PX 0.00555 0.00278 0.00278 0.00000 + 51 4PY 0.01638 0.00819 0.00819 0.00000 + 52 4PZ 0.00869 0.00435 0.00435 0.00000 + 53 5PX 0.00634 0.00317 0.00317 0.00000 + 54 5PY -0.02642 -0.01321 -0.01321 0.00000 + 55 5PZ -0.01850 -0.00925 -0.00925 0.00000 + 56 4 H 1S 0.76993 0.38496 0.38496 0.00000 + 57 2S 0.47300 0.23650 0.23650 0.00000 + 58 3S 0.00678 0.00339 0.00339 0.00000 + 59 4PX 0.00555 0.00278 0.00278 0.00000 + 60 4PY 0.01638 0.00819 0.00819 0.00000 + 61 4PZ 0.00869 0.00435 0.00435 0.00000 + 62 5PX 0.00634 0.00317 0.00317 0.00000 + 63 5PY -0.02642 -0.01321 -0.01321 0.00000 + 64 5PZ -0.01850 -0.00925 -0.00925 0.00000 + 65 5 H 1S 0.76993 0.38496 0.38496 0.00000 + 66 2S 0.47300 0.23650 0.23650 0.00000 + 67 3S 0.00678 0.00339 0.00339 0.00000 + 68 4PX 0.00555 0.00278 0.00278 0.00000 + 69 4PY 0.01638 0.00819 0.00819 0.00000 + 70 4PZ 0.00869 0.00435 0.00435 0.00000 + 71 5PX 0.00634 0.00317 0.00317 0.00000 + 72 5PY -0.02642 -0.01321 -0.01321 0.00000 + 73 5PZ -0.01850 -0.00925 -0.00925 0.00000 + 74 6 H 1S 0.76993 0.38496 0.38496 0.00000 + 75 2S 0.47300 0.23650 0.23650 0.00000 + 76 3S 0.00678 0.00339 0.00339 0.00000 + 77 4PX 0.00555 0.00278 0.00278 0.00000 + 78 4PY 0.01638 0.00819 0.00819 0.00000 + 79 4PZ 0.00869 0.00435 0.00435 0.00000 + 80 5PX 0.00634 0.00317 0.00317 0.00000 + 81 5PY -0.02642 -0.01321 -0.01321 0.00000 + 82 5PZ -0.01850 -0.00925 -0.00925 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.370700 0.641150 0.312929 0.312929 -0.060595 -0.060595 + 2 C 0.641150 4.370700 -0.060595 -0.060595 0.312929 0.312929 + 3 H 0.312929 -0.060595 1.332151 -0.296026 -0.132065 0.085345 + 4 H 0.312929 -0.060595 -0.296026 1.332151 0.085345 -0.132065 + 5 H -0.060595 0.312929 -0.132065 0.085345 1.332151 -0.296026 + 6 H -0.060595 0.312929 0.085345 -0.132065 -0.296026 1.332151 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C 0.483480 0.000000 + 2 C 0.483480 0.000000 + 3 H -0.241740 0.000000 + 4 H -0.241740 0.000000 + 5 H -0.241740 0.000000 + 6 H -0.241740 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 0.000000 + 2 C 0.000000 0.000000 + Electronic spatial extent (au): = 83.2043 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -16.1393 YY= -12.4695 ZZ= -12.1606 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -2.5495 YY= 1.1203 ZZ= 1.4292 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -21.2883 YYYY= -27.1190 ZZZZ= -68.6994 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -8.8429 XXZZ= -15.9015 YYZZ= -13.1340 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 3.340560446093D+01 E-N=-2.479719026788D+02 KE= 7.791713432725D+01 + Symmetry AG KE= 3.757800428750D+01 + Symmetry B1G KE= 2.361126948756D-33 + Symmetry B2G KE= 2.649182212474D-31 + Symmetry B3G KE= 2.063425687974D+00 + Symmetry AU KE= 3.180857213112D-32 + Symmetry B1U KE= 3.454109512854D+01 + Symmetry B2U KE= 1.831601394064D+00 + Symmetry B3U KE= 1.903007829172D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (AG)--O -11.239535 16.018942 + 2 (B1U)--O -11.237813 16.037893 + 3 (AG)--O -1.037241 1.513334 + 4 (B1U)--O -0.793217 1.232654 + 5 (B2U)--O -0.641496 0.915801 + 6 (AG)--O -0.590448 1.256727 + 7 (B3G)--O -0.503939 1.031713 + 8 (B3U)--O -0.378147 0.951504 + 9 (AG)--V 0.040421 0.079951 + 10 (B1U)--V 0.050186 0.076260 + 11 (B2U)--V 0.051454 0.071147 + 12 (B3G)--V 0.070867 0.080319 + 13 (B2G)--V 0.102449 0.334876 + 14 (B3U)--V 0.120415 0.196336 + 15 (AG)--V 0.127479 0.151859 + 16 (B1U)--V 0.146760 0.199509 + 17 (B2U)--V 0.177489 0.267619 + 18 (AG)--V 0.178583 0.275619 + 19 (B3G)--V 0.206616 0.286306 + 20 (B2G)--V 0.209921 0.842598 + 21 (B1U)--V 0.224199 0.337182 + 22 (AG)--V 0.252406 0.486574 + 23 (B2U)--V 0.292668 0.594376 + 24 (B1G)--V 0.327705 0.401493 + 25 (B1U)--V 0.328956 0.556104 + 26 (AU)--V 0.403211 0.446638 + 27 (AG)--V 0.406647 0.613694 + 28 (B1U)--V 0.413318 0.625823 + 29 (B3U)--V 0.438453 0.560153 + 30 (B3G)--V 0.450857 0.692142 + 31 (B2U)--V 0.472397 0.633265 + 32 (AG)--V 0.532531 0.831880 + 33 (B3G)--V 0.541202 0.677636 + 34 (B2G)--V 0.548037 0.893918 + 35 (B2U)--V 0.559248 0.676152 + 36 (AG)--V 0.600977 0.682923 + 37 (B3U)--V 0.611820 0.697282 + 38 (B2U)--V 0.613165 1.036782 + 39 (B1U)--V 0.617576 0.895084 + 40 (B3G)--V 0.631763 0.680904 + 41 (AG)--V 0.641651 1.103473 + 42 (B1G)--V 0.651407 0.727936 + 43 (B1U)--V 0.694667 1.424999 + 44 (B1U)--V 0.729572 1.205208 + 45 (B2G)--V 0.730188 0.881418 + 46 (B1U)--V 0.801652 1.535696 + 47 (AU)--V 0.847125 0.955212 + 48 (B3U)--V 0.882223 1.976186 + 49 (B3G)--V 0.885178 1.570972 + 50 (AG)--V 0.993003 1.969881 + 51 (B2G)--V 1.087982 2.176537 + 52 (B2U)--V 1.183692 2.151949 + 53 (B1U)--V 1.236808 2.631836 + 54 (B3G)--V 1.290222 2.223880 + 55 (B2U)--V 1.451819 2.064293 + 56 (AG)--V 1.453068 2.099139 + 57 (B3U)--V 1.514580 2.104683 + 58 (B1G)--V 1.520419 1.985839 + 59 (B1U)--V 1.626416 2.300907 + 60 (AG)--V 1.691891 2.284393 + 61 (B3G)--V 1.764597 2.466240 + 62 (AU)--V 1.790627 2.224508 + 63 (AG)--V 1.845403 2.417391 + 64 (B2G)--V 1.879446 2.457208 + 65 (B2U)--V 1.958059 2.387623 + 66 (AG)--V 2.010649 2.645576 + 67 (B1U)--V 2.061256 2.654744 + 68 (B3U)--V 2.095554 2.643990 + 69 (B3G)--V 2.122861 2.706929 + 70 (B1U)--V 2.133526 2.998583 + 71 (B1G)--V 2.136699 2.550229 + 72 (B2U)--V 2.161478 2.843429 + 73 (B2G)--V 2.395580 2.934203 + 74 (AU)--V 2.438238 2.886982 + 75 (B1U)--V 2.464496 3.696272 + 76 (AG)--V 2.648973 3.611182 + 77 (B3G)--V 2.673283 3.663783 + 78 (AG)--V 2.797441 3.849903 + 79 (B1U)--V 2.809538 3.939963 + 80 (B2U)--V 2.897795 4.618965 + 81 (B1U)--V 3.411449 4.746335 + 82 (B3G)--V 3.494478 4.588067 + Total kinetic energy from orbitals= 7.791713432725D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 C(13) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + 6 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 18:08:28 2019, MaxMem= 13421772800 cpu: 5.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\C2H4\LOOS\04-Apr-2019 + \0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\C\C,1,1.3271888 + 6\H,1,1.08577456,2,121.95017938\H,1,1.08577456,2,121.95017938,3,180.,0 + \H,2,1.08577456,1,121.95017938,3,0.,0\H,2,1.08577456,1,121.95017938,3, + 180.,0\\Version=ES64L-G09RevD.01\State=1-AG\HF=-78.0436164\MP2=-78.328 + 1809\MP3=-78.3534797\PUHF=-78.0436164\PMP2-0=-78.3281809\MP4SDQ=-78.35 + 66307\CCSD=-78.3573844\CCSD(T)=-78.3684722\RMSD=8.056e-09\PG=D02H [C2" + (C1.C1),SG(H4)]\\@ + + + We make a living by what we get, + we make a life by what we give. + -- Sir Winston Churchill + Job cpu time: 0 days 3 hours 4 minutes 48.8 seconds. + File lengths (MBytes): RWF= 73 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 18:08:28 2019. diff --git a/G09/Large_core/Molecules/avdz/C2H6.out b/G09/Large_core/Molecules/avdz/C2H6.out new file mode 100644 index 0000000..5623ff8 --- /dev/null +++ b/G09/Large_core/Molecules/avdz/C2H6.out @@ -0,0 +1,6397 @@ + Entering Gaussian System, Link 0=g09 + Input=C2H6.inp + Output=C2H6.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-98988.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 98989. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 18:08:28 2019, MaxMem= 13421772800 cpu: 1.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + C 1 AA + H 1 AH 2 HAA + H 1 AH 2 HAA 3 120. 0 + H 1 AH 2 HAA 3 -120. 0 + H 2 AH 1 HAA 3 180. 0 + H 2 AH 1 HAA 6 120. 0 + H 2 AH 1 HAA 6 -120. 0 + Variables: + AA 1.53004 + AH 1.09485 + HAA 111.37414 + + NAtoms= 8 NQM= 8 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 + IAtWgt= 12 12 1 1 1 1 1 1 + AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 1 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Thu Apr 4 18:08:29 2019, MaxMem= 13421772800 cpu: 1.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 6 0 0.000000 0.000000 1.530036 + 3 1 0 1.019544 0.000000 -0.399024 + 4 1 0 -0.509772 -0.882951 -0.399024 + 5 1 0 -0.509772 0.882951 -0.399024 + 6 1 0 -1.019544 0.000000 1.929061 + 7 1 0 0.509772 -0.882951 1.929061 + 8 1 0 0.509772 0.882951 1.929061 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.530036 0.000000 + 3 H 1.094847 2.181913 0.000000 + 4 H 1.094847 2.181913 1.765902 0.000000 + 5 H 1.094847 2.181913 1.765902 1.765902 0.000000 + 6 H 2.181913 1.094847 3.094812 2.541545 2.541545 + 7 H 2.181913 1.094847 2.541545 2.541545 3.094812 + 8 H 2.181913 1.094847 2.541545 3.094812 2.541545 + 6 7 8 + 6 H 0.000000 + 7 H 1.765902 0.000000 + 8 H 1.765902 1.765902 0.000000 + Stoichiometry C2H6 + Framework group D3D[C3(C.C),3SGD(H2)] + Deg. of freedom 3 + Full point group D3D NOp 12 + Largest Abelian subgroup C2H NOp 4 + Largest concise Abelian subgroup C2H NOp 4 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.765018 + 2 6 0 0.000000 0.000000 -0.765018 + 3 1 0 0.000000 1.019544 1.164042 + 4 1 0 -0.882951 -0.509772 1.164042 + 5 1 0 0.882951 -0.509772 1.164042 + 6 1 0 0.000000 -1.019544 -1.164042 + 7 1 0 -0.882951 0.509772 -1.164042 + 8 1 0 0.882951 0.509772 -1.164042 + --------------------------------------------------------------------- + Rotational constants (GHZ): 80.4023464 19.9105564 19.9105564 + Leave Link 202 at Thu Apr 4 18:08:29 2019, MaxMem= 13421772800 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 92 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.445674818533 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.445674818533 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.445674818533 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.445674818533 + 0.4690000000D-01 0.1000000000D+01 + Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.445674818533 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 1.445674818533 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.445674818533 + 0.4041000000D-01 0.1000000000D+01 + Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.445674818533 + 0.5500000000D+00 0.1000000000D+01 + Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.445674818533 + 0.1510000000D+00 0.1000000000D+01 + Atom C2 Shell 10 S 7 bf 24 - 24 0.000000000000 0.000000000000 -1.445674818533 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C2 Shell 11 S 7 bf 25 - 25 0.000000000000 0.000000000000 -1.445674818533 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -1.445674818533 + 0.1596000000D+00 0.1000000000D+01 + Atom C2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 -1.445674818533 + 0.4690000000D-01 0.1000000000D+01 + Atom C2 Shell 14 P 3 bf 28 - 30 0.000000000000 0.000000000000 -1.445674818533 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 -1.445674818533 + 0.1517000000D+00 0.1000000000D+01 + Atom C2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 -1.445674818533 + 0.4041000000D-01 0.1000000000D+01 + Atom C2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 -1.445674818533 + 0.5500000000D+00 0.1000000000D+01 + Atom C2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 -1.445674818533 + 0.1510000000D+00 0.1000000000D+01 + Atom H3 Shell 19 S 3 bf 47 - 47 0.000000000000 1.926659236075 2.199721355249 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 20 S 1 bf 48 - 48 0.000000000000 1.926659236075 2.199721355249 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 21 S 1 bf 49 - 49 0.000000000000 1.926659236075 2.199721355249 + 0.2974000000D-01 0.1000000000D+01 + Atom H3 Shell 22 P 1 bf 50 - 52 0.000000000000 1.926659236075 2.199721355249 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 23 P 1 bf 53 - 55 0.000000000000 1.926659236075 2.199721355249 + 0.1410000000D+00 0.1000000000D+01 + Atom H4 Shell 24 S 3 bf 56 - 56 -1.668535842877 -0.963329618038 2.199721355249 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 25 S 1 bf 57 - 57 -1.668535842877 -0.963329618038 2.199721355249 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 26 S 1 bf 58 - 58 -1.668535842877 -0.963329618038 2.199721355249 + 0.2974000000D-01 0.1000000000D+01 + Atom H4 Shell 27 P 1 bf 59 - 61 -1.668535842877 -0.963329618038 2.199721355249 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 28 P 1 bf 62 - 64 -1.668535842877 -0.963329618038 2.199721355249 + 0.1410000000D+00 0.1000000000D+01 + Atom H5 Shell 29 S 3 bf 65 - 65 1.668535842877 -0.963329618038 2.199721355249 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H5 Shell 30 S 1 bf 66 - 66 1.668535842877 -0.963329618038 2.199721355249 + 0.1220000000D+00 0.1000000000D+01 + Atom H5 Shell 31 S 1 bf 67 - 67 1.668535842877 -0.963329618038 2.199721355249 + 0.2974000000D-01 0.1000000000D+01 + Atom H5 Shell 32 P 1 bf 68 - 70 1.668535842877 -0.963329618038 2.199721355249 + 0.7270000000D+00 0.1000000000D+01 + Atom H5 Shell 33 P 1 bf 71 - 73 1.668535842877 -0.963329618038 2.199721355249 + 0.1410000000D+00 0.1000000000D+01 + Atom H6 Shell 34 S 3 bf 74 - 74 0.000000000000 -1.926659236075 -2.199721355249 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H6 Shell 35 S 1 bf 75 - 75 0.000000000000 -1.926659236075 -2.199721355249 + 0.1220000000D+00 0.1000000000D+01 + Atom H6 Shell 36 S 1 bf 76 - 76 0.000000000000 -1.926659236075 -2.199721355249 + 0.2974000000D-01 0.1000000000D+01 + Atom H6 Shell 37 P 1 bf 77 - 79 0.000000000000 -1.926659236075 -2.199721355249 + 0.7270000000D+00 0.1000000000D+01 + Atom H6 Shell 38 P 1 bf 80 - 82 0.000000000000 -1.926659236075 -2.199721355249 + 0.1410000000D+00 0.1000000000D+01 + Atom H7 Shell 39 S 3 bf 83 - 83 -1.668535842877 0.963329618038 -2.199721355249 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H7 Shell 40 S 1 bf 84 - 84 -1.668535842877 0.963329618038 -2.199721355249 + 0.1220000000D+00 0.1000000000D+01 + Atom H7 Shell 41 S 1 bf 85 - 85 -1.668535842877 0.963329618038 -2.199721355249 + 0.2974000000D-01 0.1000000000D+01 + Atom H7 Shell 42 P 1 bf 86 - 88 -1.668535842877 0.963329618038 -2.199721355249 + 0.7270000000D+00 0.1000000000D+01 + Atom H7 Shell 43 P 1 bf 89 - 91 -1.668535842877 0.963329618038 -2.199721355249 + 0.1410000000D+00 0.1000000000D+01 + Atom H8 Shell 44 S 3 bf 92 - 92 1.668535842877 0.963329618038 -2.199721355249 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H8 Shell 45 S 1 bf 93 - 93 1.668535842877 0.963329618038 -2.199721355249 + 0.1220000000D+00 0.1000000000D+01 + Atom H8 Shell 46 S 1 bf 94 - 94 1.668535842877 0.963329618038 -2.199721355249 + 0.2974000000D-01 0.1000000000D+01 + Atom H8 Shell 47 P 1 bf 95 - 97 1.668535842877 0.963329618038 -2.199721355249 + 0.7270000000D+00 0.1000000000D+01 + Atom H8 Shell 48 P 1 bf 98 - 100 1.668535842877 0.963329618038 -2.199721355249 + 0.1410000000D+00 0.1000000000D+01 + There are 34 symmetry adapted cartesian basis functions of AG symmetry. + There are 18 symmetry adapted cartesian basis functions of BG symmetry. + There are 18 symmetry adapted cartesian basis functions of AU symmetry. + There are 34 symmetry adapted cartesian basis functions of BU symmetry. + There are 32 symmetry adapted basis functions of AG symmetry. + There are 18 symmetry adapted basis functions of BG symmetry. + There are 18 symmetry adapted basis functions of AU symmetry. + There are 32 symmetry adapted basis functions of BU symmetry. + 100 basis functions, 152 primitive gaussians, 104 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 42.1422241030 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 8 NActive= 8 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 18:08:29 2019, MaxMem= 13421772800 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 100 RedAO= T EigKep= 1.71D-04 NBF= 32 18 18 32 + NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 32 18 18 32 + Leave Link 302 at Thu Apr 4 18:08:29 2019, MaxMem= 13421772800 cpu: 3.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 18:08:29 2019, MaxMem= 13421772800 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.97D-02 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -79.5043924932782 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) + Virtual (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (A2U) (EG) + (EG) (EU) (EU) (A1G) (A2U) (EU) (EU) (EG) (EG) + (A2U) (EU) (EU) (A1G) (A2U) (EG) (EG) (A1G) (EU) + (EU) (A1U) (A2U) (EG) (EG) (EU) (EU) (A1G) (EG) + (EG) (A2U) (A2G) (EG) (EG) (A1G) (EU) (EU) (A2U) + (EU) (EU) (EG) (EG) (EG) (EG) (A1G) (A2U) (EU) + (EU) (A1G) (A2U) (EU) (EU) (EG) (EG) (EU) (EU) + (A1U) (A2G) (A1G) (EG) (EG) (A1G) (EU) (EU) (EG) + (EG) (A2U) (EU) (EU) (EG) (EG) (A2U) (A1G) (EU) + (EU) (EG) (EG) (A2U) (A1G) (EG) (EG) (A2U) (EU) + (EU) + The electronic state of the initial guess is 1-A1G. + Leave Link 401 at Thu Apr 4 18:08:29 2019, MaxMem= 13421772800 cpu: 4.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=16036092. + IVT= 55122 IEndB= 55122 NGot= 13421772800 MDV= 13415275201 + LenX= 13415275201 LenY= 13415263944 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -79.0577015354281 + DIIS: error= 5.07D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -79.0577015354281 IErMin= 1 ErrMin= 5.07D-02 + ErrMax= 5.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-01 BMatP= 1.83D-01 + IDIUse=3 WtCom= 4.93D-01 WtEn= 5.07D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.488 Goal= None Shift= 0.000 + GapD= 0.488 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=7.64D-03 MaxDP=1.24D-01 OVMax= 1.39D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -79.2027954130544 Delta-E= -0.145093877626 Rises=F Damp=F + DIIS: error= 3.43D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -79.2027954130544 IErMin= 2 ErrMin= 3.43D-02 + ErrMax= 3.43D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-02 BMatP= 1.83D-01 + IDIUse=3 WtCom= 6.57D-01 WtEn= 3.43D-01 + Coeff-Com: 0.275D+00 0.725D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.181D+00 0.819D+00 + Gap= 0.539 Goal= None Shift= 0.000 + RMSDP=1.78D-03 MaxDP=3.35D-02 DE=-1.45D-01 OVMax= 6.35D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -79.2355013778011 Delta-E= -0.032705964747 Rises=F Damp=F + DIIS: error= 4.96D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -79.2355013778011 IErMin= 3 ErrMin= 4.96D-03 + ErrMax= 4.96D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-03 BMatP= 3.36D-02 + IDIUse=3 WtCom= 9.50D-01 WtEn= 4.96D-02 + Coeff-Com: -0.336D-01 0.113D+00 0.921D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.319D-01 0.107D+00 0.925D+00 + Gap= 0.522 Goal= None Shift= 0.000 + RMSDP=3.54D-04 MaxDP=7.97D-03 DE=-3.27D-02 OVMax= 1.15D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -79.2371595615043 Delta-E= -0.001658183703 Rises=F Damp=F + DIIS: error= 1.06D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -79.2371595615043 IErMin= 4 ErrMin= 1.06D-03 + ErrMax= 1.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-05 BMatP= 1.45D-03 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.06D-02 + Coeff-Com: 0.105D-02-0.380D-01-0.157D+00 0.119D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.104D-02-0.376D-01-0.155D+00 0.119D+01 + Gap= 0.523 Goal= None Shift= 0.000 + RMSDP=6.77D-05 MaxDP=8.86D-04 DE=-1.66D-03 OVMax= 3.48D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -79.2372012754319 Delta-E= -0.000041713928 Rises=F Damp=F + DIIS: error= 1.58D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -79.2372012754319 IErMin= 5 ErrMin= 1.58D-04 + ErrMax= 1.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-07 BMatP= 1.62D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.58D-03 + Coeff-Com: 0.146D-02-0.195D-02-0.272D-01-0.166D+00 0.119D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.146D-02-0.195D-02-0.272D-01-0.166D+00 0.119D+01 + Gap= 0.523 Goal= None Shift= 0.000 + RMSDP=2.04D-05 MaxDP=3.08D-04 DE=-4.17D-05 OVMax= 8.44D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -79.2372032469370 Delta-E= -0.000001971505 Rises=F Damp=F + DIIS: error= 8.30D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -79.2372032469370 IErMin= 6 ErrMin= 8.30D-06 + ErrMax= 8.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-09 BMatP= 6.72D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.296D-03 0.646D-03 0.740D-02 0.273D-01-0.278D+00 0.124D+01 + Coeff: -0.296D-03 0.646D-03 0.740D-02 0.273D-01-0.278D+00 0.124D+01 + Gap= 0.523 Goal= None Shift= 0.000 + RMSDP=2.39D-06 MaxDP=3.08D-05 DE=-1.97D-06 OVMax= 5.99D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -79.2372032590560 Delta-E= -0.000000012119 Rises=F Damp=F + DIIS: error= 7.60D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -79.2372032590560 IErMin= 7 ErrMin= 7.60D-07 + ErrMax= 7.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-11 BMatP= 4.96D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.609D-04-0.144D-03-0.164D-02-0.540D-02 0.605D-01-0.320D+00 + Coeff-Com: 0.127D+01 + Coeff: 0.609D-04-0.144D-03-0.164D-02-0.540D-02 0.605D-01-0.320D+00 + Coeff: 0.127D+01 + Gap= 0.523 Goal= None Shift= 0.000 + RMSDP=3.49D-07 MaxDP=4.03D-06 DE=-1.21D-08 OVMax= 4.07D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -79.2372032591675 Delta-E= -0.000000000111 Rises=F Damp=F + DIIS: error= 1.18D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -79.2372032591675 IErMin= 8 ErrMin= 1.18D-07 + ErrMax= 1.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-13 BMatP= 4.61D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.134D-04 0.309D-04 0.367D-03 0.110D-02-0.130D-01 0.698D-01 + Coeff-Com: -0.326D+00 0.127D+01 + Coeff: -0.134D-04 0.309D-04 0.367D-03 0.110D-02-0.130D-01 0.698D-01 + Coeff: -0.326D+00 0.127D+01 + Gap= 0.523 Goal= None Shift= 0.000 + RMSDP=3.48D-08 MaxDP=3.68D-07 DE=-1.11D-10 OVMax= 7.80D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -79.2372032591693 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 2.22D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -79.2372032591693 IErMin= 9 ErrMin= 2.22D-08 + ErrMax= 2.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-14 BMatP= 7.29D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.101D-05-0.168D-05-0.283D-04-0.932D-04 0.108D-02-0.552D-02 + Coeff-Com: 0.324D-01-0.286D+00 0.126D+01 + Coeff: 0.101D-05-0.168D-05-0.283D-04-0.932D-04 0.108D-02-0.552D-02 + Coeff: 0.324D-01-0.286D+00 0.126D+01 + Gap= 0.523 Goal= None Shift= 0.000 + RMSDP=5.23D-09 MaxDP=6.37D-08 DE=-1.79D-12 OVMax= 2.15D-07 + + SCF Done: E(ROHF) = -79.2372032592 A.U. after 9 cycles + NFock= 9 Conv=0.52D-08 -V/T= 2.0019 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.908680192563D+01 PE=-2.679160829958D+02 EE= 6.744985370799D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Thu Apr 4 18:08:30 2019, MaxMem= 13421772800 cpu: 18.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 12 NOp2=4 NOpUse= 12 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.97D-02 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.17D-04 + Largest core mixing into a valence orbital is 3.36D-05 + Largest valence mixing into a core orbital is 1.17D-04 + Largest core mixing into a valence orbital is 3.36D-05 + Range of M.O.s used for correlation: 3 100 + NBasis= 100 NAE= 9 NBE= 9 NFC= 2 NFV= 0 + NROrb= 98 NOA= 7 NOB= 7 NVA= 91 NVB= 91 + + **** Warning!!: The largest alpha MO coefficient is 0.24997086D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.24997086D+02 + + Singles contribution to E2= -0.4788620197D-15 + Leave Link 801 at Thu Apr 4 18:08:30 2019, MaxMem= 13421772800 cpu: 5.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 13421350502 + LASXX= 783614 LTotXX= 783614 LenRXX= 1597616 + LTotAB= 814002 MaxLAS= 1437856 LenRXY= 0 + NonZer= 2381230 LenScr= 4128768 LnRSAI= 1437856 + LnScr1= 2621440 LExtra= 0 Total= 9785680 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 13421350502 + LASXX= 783614 LTotXX= 783614 LenRXX= 1485573 + LTotAB= 701959 MaxLAS= 1437856 LenRXY= 0 + NonZer= 2269187 LenScr= 3932160 LnRSAI= 1437856 + LnScr1= 2621440 LExtra= 0 Total= 9477029 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1186815834D-01 E2= -0.3269355910D-01 + alpha-beta T2 = 0.8364442178D-01 E2= -0.2483600122D+00 + beta-beta T2 = 0.1186815834D-01 E2= -0.3269355910D-01 + ANorm= 0.1052321595D+01 + E2 = -0.3137471304D+00 EUMP2 = -0.79550950389556D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.79237203259D+02 E(PMP2)= -0.79550950390D+02 + Leave Link 804 at Thu Apr 4 18:08:31 2019, MaxMem= 13421772800 cpu: 17.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=15982924. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.38462328D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.8008103D-02 conv= 1.00D-05. + RLE energy= -0.3078482383 + E3= -0.32450403D-01 EROMP3= -0.79583400793D+02 + E4(SDQ)= -0.39284236D-02 ROMP4(SDQ)= -0.79587329216D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.30773521 E(Corr)= -79.544938465 + NORM(A)= 0.10501983D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.4349070D-01 conv= 1.00D-05. + RLE energy= -0.3135965118 + DE(Corr)= -0.33964961 E(CORR)= -79.576852869 Delta=-3.19D-02 + NORM(A)= 0.10520597D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.8521657D-01 conv= 1.00D-05. + RLE energy= -0.3346887130 + DE(Corr)= -0.34108411 E(CORR)= -79.578287372 Delta=-1.43D-03 + NORM(A)= 0.10602154D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.7330412D-01 conv= 1.00D-05. + RLE energy= -0.3553597241 + DE(Corr)= -0.34630251 E(CORR)= -79.583505765 Delta=-5.22D-03 + NORM(A)= 0.10700772D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.1084441D-02 conv= 1.00D-05. + RLE energy= -0.3511116071 + DE(Corr)= -0.35173195 E(CORR)= -79.588935205 Delta=-5.43D-03 + NORM(A)= 0.10680040D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 6.2961693D-03 conv= 1.00D-05. + RLE energy= -0.3505229157 + DE(Corr)= -0.35066876 E(CORR)= -79.587872017 Delta= 1.06D-03 + NORM(A)= 0.10677194D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 6.2750298D-04 conv= 1.00D-05. + RLE energy= -0.3505263336 + DE(Corr)= -0.35052380 E(CORR)= -79.587727060 Delta= 1.45D-04 + NORM(A)= 0.10677219D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.9639951D-04 conv= 1.00D-05. + RLE energy= -0.3505251647 + DE(Corr)= -0.35052616 E(CORR)= -79.587729417 Delta=-2.36D-06 + NORM(A)= 0.10677205D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.9785135D-05 conv= 1.00D-05. + RLE energy= -0.3505251673 + DE(Corr)= -0.35052504 E(CORR)= -79.587728299 Delta= 1.12D-06 + NORM(A)= 0.10677205D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.7032741D-05 conv= 1.00D-05. + RLE energy= -0.3505251527 + DE(Corr)= -0.35052515 E(CORR)= -79.587728409 Delta=-1.10D-07 + NORM(A)= 0.10677204D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 6.0319377D-06 conv= 1.00D-05. + RLE energy= -0.3505251093 + DE(Corr)= -0.35052513 E(CORR)= -79.587728386 Delta= 2.23D-08 + NORM(A)= 0.10677204D+01 + CI/CC converged in 11 iterations to DelEn= 2.23D-08 Conv= 1.00D-07 ErrA1= 6.03D-06 Conv= 1.00D-05 + Largest amplitude= 2.26D-02 + Time for triples= 9320.89 seconds. + T4(CCSD)= -0.99595122D-02 + T5(CCSD)= 0.21083722D-03 + CCSD(T)= -0.79597477061D+02 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 18:15:42 2019, MaxMem= 13421772800 cpu: 9965.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) + Virtual (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (EG) (EG) + (A2U) (A1G) (EU) (EU) (A2U) (EG) (EG) (EU) (EU) + (EU) (EU) (A2U) (A1G) (A2U) (EG) (EG) (A1G) (EU) + (EU) (A1U) (EG) (EG) (A2U) (A1G) (A2G) (EU) (EU) + (EG) (EG) (EG) (EG) (A2U) (A1G) (EU) (EU) (A2U) + (EU) (EU) (EG) (EG) (EG) (EG) (A1G) (A2U) (EU) + (EU) (A1G) (A2U) (EU) (EU) (EG) (EG) (EU) (EU) + (A1U) (A1G) (A2G) (EG) (EG) (EU) (EU) (A1G) (EG) + (EG) (A2U) (EG) (EG) (EU) (EU) (A1G) (A2U) (EU) + (EU) (EG) (EG) (A2U) (A1G) (A2U) (EG) (EG) (EU) + (EU) + The electronic state is 1-A1G. + Alpha occ. eigenvalues -- -11.22044 -11.21986 -1.01681 -0.84113 -0.59400 + Alpha occ. eigenvalues -- -0.59400 -0.50905 -0.48474 -0.48474 + Alpha virt. eigenvalues -- 0.03840 0.05094 0.05369 0.05369 0.08253 + Alpha virt. eigenvalues -- 0.08253 0.12419 0.14314 0.14314 0.15162 + Alpha virt. eigenvalues -- 0.17502 0.17698 0.17698 0.20630 0.29561 + Alpha virt. eigenvalues -- 0.29561 0.29998 0.29998 0.37708 0.37708 + Alpha virt. eigenvalues -- 0.38128 0.38864 0.42010 0.42613 0.42613 + Alpha virt. eigenvalues -- 0.46192 0.48164 0.48164 0.48464 0.54857 + Alpha virt. eigenvalues -- 0.54857 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0.370502 -0.034817 + 2 C 0.534775 4.256718 -0.034817 -0.034817 -0.034817 0.370502 + 3 H 0.370502 -0.034817 1.023459 -0.129848 -0.129848 0.056214 + 4 H 0.370502 -0.034817 -0.129848 1.023459 -0.129848 -0.044256 + 5 H 0.370502 -0.034817 -0.129848 -0.129848 1.023459 -0.044256 + 6 H -0.034817 0.370502 0.056214 -0.044256 -0.044256 1.023459 + 7 H -0.034817 0.370502 -0.044256 -0.044256 0.056214 -0.129848 + 8 H -0.034817 0.370502 -0.044256 0.056214 -0.044256 -0.129848 + 7 8 + 1 C -0.034817 -0.034817 + 2 C 0.370502 0.370502 + 3 H -0.044256 -0.044256 + 4 H -0.044256 0.056214 + 5 H 0.056214 -0.044256 + 6 H -0.129848 -0.129848 + 7 H 1.023459 -0.129848 + 8 H -0.129848 1.023459 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 8 + 1 C 0.000000 0.000000 + 2 C 0.000000 0.000000 + 3 H 0.000000 0.000000 + 4 H 0.000000 0.000000 + 5 H 0.000000 0.000000 + 6 H 0.000000 0.000000 + 7 H 0.000000 0.000000 + 8 H 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C 0.201451 0.000000 + 2 C 0.201451 0.000000 + 3 H -0.067150 0.000000 + 4 H -0.067150 0.000000 + 5 H -0.067150 0.000000 + 6 H -0.067150 0.000000 + 7 H -0.067150 0.000000 + 8 H -0.067150 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 0.000000 + 2 C 0.000000 0.000000 + Electronic spatial extent (au): = 110.3605 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -14.9991 YY= -14.9991 ZZ= -15.7009 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.2339 YY= 0.2339 ZZ= -0.4679 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -29.9208 YYYY= -29.9208 ZZZZ= -96.3184 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 1.4871 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -9.9736 XXZZ= -19.9269 YYZZ= -19.9269 + XXYZ= -1.4871 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 4.214222410300D+01 E-N=-2.679160827066D+02 KE= 7.908680192563D+01 + Symmetry AG KE= 3.901396456051D+01 + Symmetry BG KE= 2.031115468767D+00 + Symmetry AU KE= 1.762113287244D+00 + Symmetry BU KE= 3.627960860911D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -11.220443 16.025066 + 2 (A2U)--O -11.219860 16.032263 + 3 (A1G)--O -1.016813 1.277102 + 4 (A2U)--O -0.841133 1.226485 + 5 (EU)--O -0.594004 0.881057 + 6 (EU)--O -0.594004 0.881057 + 7 (A1G)--O -0.509051 1.189257 + 8 (EG)--O -0.484739 1.015558 + 9 (EG)--O -0.484739 1.015558 + 10 (A1G)--V 0.038403 0.082212 + 11 (A2U)--V 0.050942 0.076506 + 12 (EU)--V 0.053687 0.070049 + 13 (EU)--V 0.053687 0.070049 + 14 (EG)--V 0.082535 0.097023 + 15 (EG)--V 0.082535 0.097023 + 16 (A1G)--V 0.124194 0.152453 + 17 (EG)--V 0.143144 0.165343 + 18 (EG)--V 0.143144 0.165343 + 19 (A2U)--V 0.151616 0.205722 + 20 (A1G)--V 0.175021 0.339755 + 21 (EU)--V 0.176985 0.247168 + 22 (EU)--V 0.176985 0.247168 + 23 (A2U)--V 0.206304 0.337826 + 24 (EG)--V 0.295608 0.513100 + 25 (EG)--V 0.295608 0.513100 + 26 (EU)--V 0.299983 0.585769 + 27 (EU)--V 0.299983 0.585769 + 28 (EU)--V 0.377078 0.430203 + 29 (EU)--V 0.377078 0.430203 + 30 (A2U)--V 0.381281 0.756295 + 31 (A1G)--V 0.388643 0.601927 + 32 (A2U)--V 0.420098 0.812588 + 33 (EG)--V 0.426131 0.615631 + 34 (EG)--V 0.426131 0.615631 + 35 (A1G)--V 0.461923 0.823160 + 36 (EU)--V 0.481637 0.671675 + 37 (EU)--V 0.481637 0.671675 + 38 (A1U)--V 0.484642 0.517577 + 39 (EG)--V 0.548570 0.598506 + 40 (EG)--V 0.548570 0.598506 + 41 (A2U)--V 0.580321 1.000496 + 42 (A1G)--V 0.581118 0.858067 + 43 (A2G)--V 0.587866 0.620117 + 44 (EU)--V 0.614412 1.037736 + 45 (EU)--V 0.614412 1.037736 + 46 (EG)--V 0.631009 0.658805 + 47 (EG)--V 0.631009 0.658805 + 48 (EG)--V 0.657329 0.970632 + 49 (EG)--V 0.657329 0.970632 + 50 (A2U)--V 0.717205 2.037465 + 51 (A1G)--V 0.723943 0.807131 + 52 (EU)--V 0.732475 0.798929 + 53 (EU)--V 0.732475 0.798929 + 54 (A2U)--V 0.743247 0.806891 + 55 (EU)--V 0.799016 0.980682 + 56 (EU)--V 0.799016 0.980682 + 57 (EG)--V 0.905542 1.019535 + 58 (EG)--V 0.905542 1.019535 + 59 (EG)--V 1.024672 2.152578 + 60 (EG)--V 1.024672 2.152578 + 61 (A1G)--V 1.112291 2.270641 + 62 (A2U)--V 1.150941 2.233378 + 63 (EU)--V 1.218353 2.309551 + 64 (EU)--V 1.218353 2.309551 + 65 (A1G)--V 1.272459 2.018379 + 66 (A2U)--V 1.364003 2.603473 + 67 (EU)--V 1.448867 2.020888 + 68 (EU)--V 1.448867 2.020888 + 69 (EG)--V 1.519534 2.130429 + 70 (EG)--V 1.519534 2.130429 + 71 (EU)--V 1.785818 2.276621 + 72 (EU)--V 1.785818 2.276621 + 73 (A1U)--V 1.899246 2.247326 + 74 (A1G)--V 1.910545 2.606829 + 75 (A2G)--V 1.913026 2.261814 + 76 (EG)--V 1.946995 2.409051 + 77 (EG)--V 1.946995 2.409051 + 78 (EU)--V 2.039396 2.388024 + 79 (EU)--V 2.039396 2.388024 + 80 (A1G)--V 2.106303 3.138067 + 81 (EG)--V 2.192616 2.781973 + 82 (EG)--V 2.192616 2.781973 + 83 (A2U)--V 2.201410 2.913866 + 84 (EG)--V 2.248083 2.893397 + 85 (EG)--V 2.248083 2.893397 + 86 (EU)--V 2.259629 2.972036 + 87 (EU)--V 2.259629 2.972036 + 88 (A1G)--V 2.449106 2.890286 + 89 (A2U)--V 2.490942 3.251319 + 90 (EU)--V 2.617245 3.156557 + 91 (EU)--V 2.617245 3.156557 + 92 (EG)--V 2.683042 3.483098 + 93 (EG)--V 2.683042 3.483098 + 94 (A2U)--V 2.837073 4.066694 + 95 (A1G)--V 2.878122 4.167086 + 96 (A2U)--V 2.925475 3.763232 + 97 (EG)--V 2.945490 4.040275 + 98 (EG)--V 2.945490 4.040275 + 99 (EU)--V 3.134830 4.562977 + 100 (EU)--V 3.134830 4.562977 + Total kinetic energy from orbitals= 7.908680192563D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 C(13) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + 6 H(1) 0.00000 0.00000 0.00000 0.00000 + 7 H(1) 0.00000 0.00000 0.00000 0.00000 + 8 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + 7 Atom 0.000000 0.000000 0.000000 + 8 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + 7 Atom 0.000000 0.000000 0.000000 + 8 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 7 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 8 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 18:15:43 2019, MaxMem= 13421772800 cpu: 6.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\C2H6\LOOS\04-Apr-2019 + \0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\C\C,1,1.5300363 + 3\H,1,1.09484731,2,111.3741399\H,1,1.09484731,2,111.3741399,3,120.,0\H + ,1,1.09484731,2,111.3741399,3,-120.,0\H,2,1.09484731,1,111.3741399,3,1 + 80.,0\H,2,1.09484731,1,111.3741399,6,120.,0\H,2,1.09484731,1,111.37413 + 99,6,-120.,0\\Version=ES64L-G09RevD.01\State=1-A1G\HF=-79.2372033\MP2= + -79.5509504\MP3=-79.5834008\PUHF=-79.2372033\PMP2-0=-79.5509504\MP4SDQ + =-79.5873292\CCSD=-79.5877284\CCSD(T)=-79.5974771\RMSD=5.233e-09\PG=D0 + 3D [C3(C1.C1),3SGD(H2)]\\@ + + + I DON'T EXACTLY UNDERSTAND WHAT YOU ARE SAYING, + BUT YOU ARE ABSOLUTELY RIGHT. + M.S.GORDON, IN A NDSU FACULTY MEETING + Job cpu time: 0 days 2 hours 47 minutes 10.6 seconds. + File lengths (MBytes): RWF= 167 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 18:15:43 2019. diff --git a/G09/Large_core/Molecules/avdz/CH.out b/G09/Large_core/Molecules/avdz/CH.out new file mode 100644 index 0000000..ed436d2 --- /dev/null +++ b/G09/Large_core/Molecules/avdz/CH.out @@ -0,0 +1,1436 @@ + Entering Gaussian System, Link 0=g09 + Input=CH.inp + Output=CH.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-99344.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 99345. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 18:15:43 2019, MaxMem= 13421772800 cpu: 2.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + C + H 1 RCH + Variables: + RCH 1.13063 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 12 1 + AtmWgt= 12.0000000 1.0078250 + NucSpn= 0 1 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 + AtZNuc= 6.0000000 1.0000000 + Leave Link 101 at Thu Apr 4 18:15:43 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.130626 + --------------------------------------------------------------------- + Stoichiometry CH(2) + Framework group C*V[C*(HC)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.161518 + 2 1 0 0.000000 0.000000 -0.969108 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 425.2237703 425.2237703 + Leave Link 202 at Thu Apr 4 18:15:43 2019, MaxMem= 13421772800 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 32 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.305224793630 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.305224793630 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.305224793630 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.305224793630 + 0.4690000000D-01 0.1000000000D+01 + Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.305224793630 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.305224793630 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.305224793630 + 0.4041000000D-01 0.1000000000D+01 + Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.305224793630 + 0.5500000000D+00 0.1000000000D+01 + Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.305224793630 + 0.1510000000D+00 0.1000000000D+01 + Atom H2 Shell 10 S 3 bf 24 - 24 0.000000000000 0.000000000000 -1.831348761781 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 11 S 1 bf 25 - 25 0.000000000000 0.000000000000 -1.831348761781 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -1.831348761781 + 0.2974000000D-01 0.1000000000D+01 + Atom H2 Shell 13 P 1 bf 27 - 29 0.000000000000 0.000000000000 -1.831348761781 + 0.7270000000D+00 0.1000000000D+01 + Atom H2 Shell 14 P 1 bf 30 - 32 0.000000000000 0.000000000000 -1.831348761781 + 0.1410000000D+00 0.1000000000D+01 + There are 18 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 7 symmetry adapted cartesian basis functions of B1 symmetry. + There are 7 symmetry adapted cartesian basis functions of B2 symmetry. + There are 16 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 7 symmetry adapted basis functions of B1 symmetry. + There are 7 symmetry adapted basis functions of B2 symmetry. + 32 basis functions, 54 primitive gaussians, 34 cartesian basis functions + 4 alpha electrons 3 beta electrons + nuclear repulsion energy 2.8082347012 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 18:15:43 2019, MaxMem= 13421772800 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 32 RedAO= T EigKep= 2.36D-03 NBF= 16 2 7 7 + NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7 + Leave Link 302 at Thu Apr 4 18:15:43 2019, MaxMem= 13421772800 cpu: 3.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 18:15:44 2019, MaxMem= 13421772800 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.97D-02 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -38.2115567475167 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (PI) + Virtual (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) + (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) + Leave Link 401 at Thu Apr 4 18:15:44 2019, MaxMem= 13421772800 cpu: 4.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=997226. + IVT= 23142 IEndB= 23142 NGot= 13421772800 MDV= 13421670617 + LenX= 13421670617 LenY= 13421669020 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -38.2653270912024 + DIIS: error= 3.04D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -38.2653270912024 IErMin= 1 ErrMin= 3.04D-02 + ErrMax= 3.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-02 BMatP= 1.34D-02 + IDIUse=3 WtCom= 6.96D-01 WtEn= 3.04D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.149 Goal= None Shift= 0.000 + GapD= 0.149 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=6.21D-03 MaxDP=5.09D-02 OVMax= 4.67D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -38.2678734137885 Delta-E= -0.002546322586 Rises=F Damp=T + DIIS: error= 1.63D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -38.2678734137885 IErMin= 2 ErrMin= 1.63D-02 + ErrMax= 1.63D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-03 BMatP= 1.34D-02 + IDIUse=3 WtCom= 8.37D-01 WtEn= 1.63D-01 + Coeff-Com: -0.102D+01 0.202D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.851D+00 0.185D+01 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=3.72D-03 MaxDP=4.11D-02 DE=-2.55D-03 OVMax= 7.25D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -38.2696913866779 Delta-E= -0.001817972889 Rises=F Damp=F + DIIS: error= 6.75D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -38.2696913866779 IErMin= 3 ErrMin= 6.75D-03 + ErrMax= 6.75D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.60D-04 BMatP= 3.83D-03 + IDIUse=3 WtCom= 9.33D-01 WtEn= 6.75D-02 + Coeff-Com: -0.566D+00 0.105D+01 0.514D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.528D+00 0.981D+00 0.547D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=1.69D-03 MaxDP=3.88D-02 DE=-1.82D-03 OVMax= 5.17D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -38.2711090533620 Delta-E= -0.001417666684 Rises=F Damp=F + DIIS: error= 1.42D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -38.2711090533620 IErMin= 4 ErrMin= 1.42D-03 + ErrMax= 1.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-05 BMatP= 5.60D-04 + IDIUse=3 WtCom= 9.86D-01 WtEn= 1.42D-02 + Coeff-Com: -0.191D+00 0.347D+00-0.750D-03 0.845D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.189D+00 0.342D+00-0.740D-03 0.847D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=3.58D-04 MaxDP=6.36D-03 DE=-1.42D-03 OVMax= 7.78D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -38.2711832275317 Delta-E= -0.000074174170 Rises=F Damp=F + DIIS: error= 8.35D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -38.2711832275317 IErMin= 5 ErrMin= 8.35D-04 + ErrMax= 8.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-06 BMatP= 3.57D-05 + IDIUse=3 WtCom= 9.92D-01 WtEn= 8.35D-03 + Coeff-Com: 0.893D-01-0.165D+00-0.120D+00-0.510D+00 0.171D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.886D-01-0.164D+00-0.119D+00-0.506D+00 0.170D+01 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=3.74D-04 MaxDP=7.20D-03 DE=-7.42D-05 OVMax= 1.10D-02 + + Cycle 6 Pass 1 IDiag 1: + E= -38.2711985381610 Delta-E= -0.000015310629 Rises=F Damp=F + DIIS: error= 3.55D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -38.2711985381610 IErMin= 6 ErrMin= 3.55D-04 + ErrMax= 3.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-06 BMatP= 6.55D-06 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.55D-03 + Coeff-Com: 0.121D-01-0.230D-01 0.506D-01 0.754D-01-0.146D+00 0.103D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.634D-01 0.937D+00 + Coeff: 0.120D-01-0.229D-01 0.505D-01 0.751D-01-0.145D+00 0.103D+01 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=1.27D-04 MaxDP=2.59D-03 DE=-1.53D-05 OVMax= 3.53D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -38.2712036492464 Delta-E= -0.000005111085 Rises=F Damp=F + DIIS: error= 2.90D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -38.2712036492464 IErMin= 7 ErrMin= 2.90D-05 + ErrMax= 2.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-08 BMatP= 2.06D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.287D-03 0.681D-03-0.147D-01-0.172D-01 0.271D-01-0.364D+00 + Coeff-Com: 0.137D+01 + Coeff: -0.287D-03 0.681D-03-0.147D-01-0.172D-01 0.271D-01-0.364D+00 + Coeff: 0.137D+01 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=1.06D-05 MaxDP=2.12D-04 DE=-5.11D-06 OVMax= 2.00D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -38.2712036806926 Delta-E= -0.000000031446 Rises=F Damp=F + DIIS: error= 4.81D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -38.2712036806926 IErMin= 8 ErrMin= 4.81D-06 + ErrMax= 4.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-10 BMatP= 1.47D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.388D-05-0.905D-05-0.124D-02-0.940D-03 0.360D-02-0.362D-01 + Coeff-Com: 0.115D+00 0.920D+00 + Coeff: 0.388D-05-0.905D-05-0.124D-02-0.940D-03 0.360D-02-0.362D-01 + Coeff: 0.115D+00 0.920D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=1.51D-06 MaxDP=3.50D-05 DE=-3.14D-08 OVMax= 4.57D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -38.2712036815689 Delta-E= -0.000000000876 Rises=F Damp=F + DIIS: error= 5.11D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -38.2712036815689 IErMin= 9 ErrMin= 5.11D-07 + ErrMax= 5.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.68D-12 BMatP= 3.12D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.125D-03 0.240D-03-0.682D-03-0.981D-03 0.270D-02-0.107D-01 + Coeff-Com: -0.100D-01-0.117D+00 0.114D+01 + Coeff: -0.125D-03 0.240D-03-0.682D-03-0.981D-03 0.270D-02-0.107D-01 + Coeff: -0.100D-01-0.117D+00 0.114D+01 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=3.20D-07 MaxDP=3.47D-06 DE=-8.76D-10 OVMax= 5.33D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -38.2712036815863 Delta-E= -0.000000000017 Rises=F Damp=F + DIIS: error= 2.36D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -38.2712036815863 IErMin=10 ErrMin= 2.36D-07 + ErrMax= 2.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-12 BMatP= 6.68D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.600D-05-0.109D-04 0.838D-05-0.131D-04-0.121D-03 0.105D-02 + Coeff-Com: 0.411D-02-0.570D-01-0.473D-01 0.110D+01 + Coeff: 0.600D-05-0.109D-04 0.838D-05-0.131D-04-0.121D-03 0.105D-02 + Coeff: 0.411D-02-0.570D-01-0.473D-01 0.110D+01 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=1.24D-07 MaxDP=2.58D-06 DE=-1.75D-11 OVMax= 2.33D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -38.2712036815889 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 2.65D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -38.2712036815889 IErMin=11 ErrMin= 2.65D-08 + ErrMax= 2.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.81D-15 BMatP= 1.35D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.172D-05 0.329D-05-0.228D-04-0.331D-04 0.677D-04-0.731D-03 + Coeff-Com: 0.155D-02 0.940D-02-0.197D-01-0.109D+00 0.112D+01 + Coeff: -0.172D-05 0.329D-05-0.228D-04-0.331D-04 0.677D-04-0.731D-03 + Coeff: 0.155D-02 0.940D-02-0.197D-01-0.109D+00 0.112D+01 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=1.11D-08 MaxDP=1.32D-07 DE=-2.60D-12 OVMax= 1.58D-07 + + Cycle 12 Pass 1 IDiag 1: + E= -38.2712036815890 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 4.95D-09 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -38.2712036815890 IErMin=12 ErrMin= 4.95D-09 + ErrMax= 4.95D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-16 BMatP= 9.81D-15 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.531D-06-0.995D-06 0.118D-05 0.560D-06 0.640D-05 0.327D-04 + Coeff-Com: -0.153D-03-0.552D-03 0.576D-02-0.338D-01-0.199D+00 0.123D+01 + Coeff: 0.531D-06-0.995D-06 0.118D-05 0.560D-06 0.640D-05 0.327D-04 + Coeff: -0.153D-03-0.552D-03 0.576D-02-0.338D-01-0.199D+00 0.123D+01 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=2.68D-09 MaxDP=3.28D-08 DE=-9.95D-14 OVMax= 3.54D-08 + + SCF Done: E(ROHF) = -38.2712036816 A.U. after 12 cycles + NFock= 12 Conv=0.27D-08 -V/T= 2.0018 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 3.820299072054D+01 PE=-9.473198060565D+01 EE= 1.544955150231D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Thu Apr 4 18:15:44 2019, MaxMem= 13421772800 cpu: 9.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 2.97D-02 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.29D-04 + Largest core mixing into a valence orbital is 3.86D-05 + Largest valence mixing into a core orbital is 1.65D-04 + Largest core mixing into a valence orbital is 5.81D-05 + Range of M.O.s used for correlation: 2 32 + NBasis= 32 NAE= 4 NBE= 3 NFC= 1 NFV= 0 + NROrb= 31 NOA= 3 NOB= 2 NVA= 28 NVB= 29 + + **** Warning!!: The largest alpha MO coefficient is 0.10758256D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.10509840D+02 + + Singles contribution to E2= -0.2619191789D-02 + Leave Link 801 at Thu Apr 4 18:15:44 2019, MaxMem= 13421772800 cpu: 3.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 3 LenV= 13421588187 + LASXX= 10787 LTotXX= 10787 LenRXX= 10787 + LTotAB= 12430 MaxLAS= 55335 LenRXY= 55335 + NonZer= 59520 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 787018 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 2 LenV= 13421588187 + LASXX= 7618 LTotXX= 7618 LenRXX= 36890 + LTotAB= 7149 MaxLAS= 36890 LenRXY= 7149 + NonZer= 39680 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 764935 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.3968839802D-02 E2= -0.9839263137D-02 + alpha-beta T2 = 0.2935652169D-01 E2= -0.7226599737D-01 + beta-beta T2 = 0.1014307561D-02 E2= -0.2561656111D-02 + ANorm= 0.1017844608D+01 + E2 = -0.8728610841D-01 EUMP2 = -0.38358489789997D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.38271203682D+02 E(PMP2)= -0.38358489790D+02 + Leave Link 804 at Thu Apr 4 18:15:45 2019, MaxMem= 13421772800 cpu: 3.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=963130. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + MP4(R+Q)= 0.21294024D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.3892265D-02 conv= 1.00D-05. + RLE energy= -0.0855627829 + E3= -0.19548441D-01 EROMP3= -0.38378038231D+02 + E4(SDQ)= -0.44830288D-02 ROMP4(SDQ)= -0.38382521260D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.85526384E-01 E(Corr)= -38.356730065 + NORM(A)= 0.10170193D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 1.4462102D-01 conv= 1.00D-05. + RLE energy= -0.0879320643 + DE(Corr)= -0.10467703 E(CORR)= -38.375880713 Delta=-1.92D-02 + NORM(A)= 0.10180841D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 1.3336256D-01 conv= 1.00D-05. + RLE energy= -0.0934585742 + DE(Corr)= -0.10533052 E(CORR)= -38.376534205 Delta=-6.53D-04 + NORM(A)= 0.10210984D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 1.0522980D-01 conv= 1.00D-05. + RLE energy= -0.1358226776 + DE(Corr)= -0.10713998 E(CORR)= -38.378343658 Delta=-1.81D-03 + NORM(A)= 0.10590076D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 1.1888940D-01 conv= 1.00D-05. + RLE energy= -0.1173019234 + DE(Corr)= -0.12039692 E(CORR)= -38.391600603 Delta=-1.33D-02 + NORM(A)= 0.10393716D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 1.8903509D-02 conv= 1.00D-05. + RLE energy= -0.1136182697 + DE(Corr)= -0.11471880 E(CORR)= -38.385922485 Delta= 5.68D-03 + NORM(A)= 0.10363447D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 1.1795403D-03 conv= 1.00D-05. + RLE energy= -0.1137540522 + DE(Corr)= -0.11364804 E(CORR)= -38.384851725 Delta= 1.07D-03 + NORM(A)= 0.10365601D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 7.5283779D-04 conv= 1.00D-05. + RLE energy= -0.1136561268 + DE(Corr)= -0.11370359 E(CORR)= -38.384907267 Delta=-5.55D-05 + NORM(A)= 0.10364319D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 1.4171645D-04 conv= 1.00D-05. + RLE energy= -0.1136659918 + DE(Corr)= -0.11366213 E(CORR)= -38.384865811 Delta= 4.15D-05 + NORM(A)= 0.10364467D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 5.1211314D-05 conv= 1.00D-05. + RLE energy= -0.1136662074 + DE(Corr)= -0.11366601 E(CORR)= -38.384869696 Delta=-3.89D-06 + NORM(A)= 0.10364474D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 1.8646678D-05 conv= 1.00D-05. + RLE energy= -0.1136663352 + DE(Corr)= -0.11366619 E(CORR)= -38.384869871 Delta=-1.75D-07 + NORM(A)= 0.10364479D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 6.6976216D-06 conv= 1.00D-05. + RLE energy= -0.1136662595 + DE(Corr)= -0.11366630 E(CORR)= -38.384869981 Delta=-1.10D-07 + NORM(A)= 0.10364478D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 3.3734658D-06 conv= 1.00D-05. + RLE energy= -0.1136662680 + DE(Corr)= -0.11366626 E(CORR)= -38.384869941 Delta= 3.98D-08 + NORM(A)= 0.10364479D+01 + CI/CC converged in 13 iterations to DelEn= 3.98D-08 Conv= 1.00D-07 ErrA1= 3.37D-06 Conv= 1.00D-05 + Largest amplitude= 6.64D-02 + Time for triples= 306.33 seconds. + T4(CCSD)= -0.23850060D-02 + T5(CCSD)= 0.82778170D-05 + CCSD(T)= -0.38387246669D+02 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 18:16:04 2019, MaxMem= 13421772800 cpu: 439.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (?A) + Virtual (?A) (SG) (SG) (?A) (?A) (SG) (SG) (?A) (?A) (?B) + (?B) (?B) (SG) (?A) (?A) (?A) (SG) (?A) (SG) (PI) + (PI) (?C) (?C) (?C) (SG) (PI) (PI) (SG) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -11.33488 -0.87254 -0.47442 -0.41464 + Alpha virt. eigenvalues -- 0.01778 0.03717 0.11567 0.11946 0.14824 + Alpha virt. eigenvalues -- 0.17562 0.27430 0.36355 0.36938 0.44227 + Alpha virt. eigenvalues -- 0.44229 0.50034 0.57563 0.58409 0.59102 + Alpha virt. eigenvalues -- 0.80979 0.86047 0.86370 0.96300 1.52364 + Alpha virt. eigenvalues -- 1.53520 1.60223 1.64369 1.64388 2.07821 + Alpha virt. eigenvalues -- 2.12954 2.13126 2.66416 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O V + Eigenvalues -- -11.33488 -0.87254 -0.47442 -0.41464 0.01778 + 1 1 C 1S 0.99791 -0.18285 -0.10265 0.00000 0.00000 + 2 2S 0.01715 0.40884 0.24292 0.00000 0.00000 + 3 3S -0.01946 0.37811 0.42755 0.00000 0.00000 + 4 4S -0.00408 -0.01619 0.09386 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.64955 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.36881 + 7 5PZ -0.00281 -0.15004 0.45727 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.46366 0.00000 + 9 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0.00002 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.73830 0.36915 0.36915 0.00000 + 25 2S 0.16391 0.08196 0.08196 0.00000 + 26 3S 0.01100 0.00550 0.00550 0.00000 + 27 4PX 0.00546 0.00546 0.00000 0.00546 + 28 4PY 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.02265 0.01132 0.01132 0.00000 + 30 5PX -0.00161 -0.00161 0.00000 -0.00161 + 31 5PY 0.00000 0.00000 0.00000 0.00000 + 32 5PZ -0.01417 -0.00708 -0.00708 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 C 5.850551 0.223912 + 2 H 0.223912 0.701624 + Atomic-Atomic Spin Densities. + 1 2 + 1 C 0.992588 0.003561 + 2 H 0.003561 0.000289 + Mulliken charges and spin densities: + 1 2 + 1 C -0.074464 0.996149 + 2 H 0.074464 0.003851 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 1.000000 + Electronic spatial extent (au): = 19.7442 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.5665 Tot= 1.5665 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -7.8425 YY= -5.6671 ZZ= -7.7841 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.7446 YY= 1.4308 ZZ= -0.6862 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -3.1852 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.8175 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.5924 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -10.3547 YYYY= -5.6108 ZZZZ= -15.7302 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -2.6608 XXZZ= -4.5667 YYZZ= -3.7501 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.808234701212D+00 E-N=-9.473198064433D+01 KE= 3.820299072054D+01 + Symmetry A1 KE= 3.700420585918D+01 + Symmetry A2 KE= 8.433099947229D-37 + Symmetry B1 KE= 1.198784861358D+00 + Symmetry B2 KE= 8.989446615644D-33 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -11.334876 16.049778 + 2 O -0.872538 1.298756 + 3 O -0.474422 1.153569 + 4 O -0.414635 1.198785 + 5 V 0.017783 0.505281 + 6 V 0.037170 0.081526 + 7 V 0.115671 0.177534 + 8 V 0.119458 0.188637 + 9 V 0.148241 0.549758 + 10 V 0.175624 0.323485 + 11 V 0.274300 0.652252 + 12 V 0.363553 0.471257 + 13 V 0.369376 0.486588 + 14 V 0.442270 0.518900 + 15 V 0.442289 0.518550 + 16 V 0.500339 0.708271 + 17 V 0.575635 0.843813 + 18 V 0.584087 0.714563 + 19 V 0.591021 0.703868 + 20 V 0.809788 1.932149 + 21 V 0.860467 2.138937 + 22 V 0.863696 2.231998 + 23 V 0.962997 1.812112 + 24 V 1.523636 2.038602 + 25 V 1.535203 2.035066 + 26 V 1.602229 2.264775 + 27 V 1.643693 2.205621 + 28 V 1.643880 2.205699 + 29 V 2.078206 2.858391 + 30 V 2.129544 2.598405 + 31 V 2.131259 2.595433 + 32 V 2.664156 4.020234 + Total kinetic energy from orbitals= 3.940177558190D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 1.220724 -0.611665 -0.609059 + 2 Atom 0.000262 -0.066181 0.065918 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.6117 -82.080 -29.288 -27.379 0.0000 1.0000 0.0000 + 1 C(13) Bbb -0.6091 -81.730 -29.163 -27.262 0.0000 0.0000 1.0000 + Bcc 1.2207 163.809 58.451 54.641 1.0000 0.0000 0.0000 + + Baa -0.0662 -35.311 -12.600 -11.778 0.0000 1.0000 0.0000 + 2 H(1) Bbb 0.0003 0.140 0.050 0.047 1.0000 0.0000 0.0000 + Bcc 0.0659 35.171 12.550 11.732 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 18:16:04 2019, MaxMem= 13421772800 cpu: 6.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\C1H1(2)\LOOS\04-Apr-2 + 019\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,2\C\H,1,1.1306 + 2603\\Version=ES64L-G09RevD.01\HF=-38.2712037\MP2=-38.3584898\MP3=-38. + 3780382\PUHF=-38.2712037\PMP2-0=-38.3584898\MP4SDQ=-38.3825213\CCSD=-3 + 8.3848699\CCSD(T)=-38.3872467\RMSD=2.676e-09\PG=C*V [C*(H1C1)]\\@ + + + + IN THIS SHORT LIFE + + THAT ONLY LASTS AN HOUR + + HOW MUCH, HOW LITTLE, IS WITHIN OUR POWER.... + + + EMILY DICKINSON BOLTS OF MELODY NO. 521 + Job cpu time: 0 days 0 hours 7 minutes 59.8 seconds. + File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 18:16:04 2019. diff --git a/G09/Large_core/Molecules/avdz/CH2_1A1.out b/G09/Large_core/Molecules/avdz/CH2_1A1.out new file mode 100644 index 0000000..d8e7cb0 --- /dev/null +++ b/G09/Large_core/Molecules/avdz/CH2_1A1.out @@ -0,0 +1,1824 @@ + Entering Gaussian System, Link 0=g09 + Input=CH2_1A1.inp + Output=CH2_1A1.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-99646.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 99647. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 18:16:04 2019, MaxMem= 13421772800 cpu: 2.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + H 1 CH + H 1 CH 2 HCH + Variables: + CH 1.11793 + HCH 99.85526 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 12 1 1 + AtmWgt= 12.0000000 1.0078250 1.0078250 + NucSpn= 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 + AtZNuc= 6.0000000 1.0000000 1.0000000 + Leave Link 101 at Thu Apr 4 18:16:04 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.117929 + 3 1 0 1.101432 0.000000 -0.191345 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 C 0.000000 + 2 H 1.117929 0.000000 + 3 H 1.117929 1.710950 0.000000 + Stoichiometry CH2 + Framework group C2V[C2(C),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.179918 + 2 1 0 0.000000 0.855475 -0.539754 + 3 1 0 0.000000 -0.855475 -0.539754 + --------------------------------------------------------------------- + Rotational constants (GHZ): 565.4115341 342.5999304 213.3342582 + Leave Link 202 at Thu Apr 4 18:16:04 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 39 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.339995817360 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.339995817360 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.339995817360 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.339995817360 + 0.4690000000D-01 0.1000000000D+01 + Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.339995817360 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.339995817360 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.339995817360 + 0.4041000000D-01 0.1000000000D+01 + Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.339995817360 + 0.5500000000D+00 0.1000000000D+01 + Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.339995817360 + 0.1510000000D+00 0.1000000000D+01 + Atom H2 Shell 10 S 3 bf 24 - 24 0.000000000000 1.616613727611 -1.019987452081 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 11 S 1 bf 25 - 25 0.000000000000 1.616613727611 -1.019987452081 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 12 S 1 bf 26 - 26 0.000000000000 1.616613727611 -1.019987452081 + 0.2974000000D-01 0.1000000000D+01 + Atom H2 Shell 13 P 1 bf 27 - 29 0.000000000000 1.616613727611 -1.019987452081 + 0.7270000000D+00 0.1000000000D+01 + Atom H2 Shell 14 P 1 bf 30 - 32 0.000000000000 1.616613727611 -1.019987452081 + 0.1410000000D+00 0.1000000000D+01 + Atom H3 Shell 15 S 3 bf 33 - 33 0.000000000000 -1.616613727611 -1.019987452081 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 16 S 1 bf 34 - 34 0.000000000000 -1.616613727611 -1.019987452081 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 17 S 1 bf 35 - 35 0.000000000000 -1.616613727611 -1.019987452081 + 0.2974000000D-01 0.1000000000D+01 + Atom H3 Shell 18 P 1 bf 36 - 38 0.000000000000 -1.616613727611 -1.019987452081 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 19 P 1 bf 39 - 41 0.000000000000 -1.616613727611 -1.019987452081 + 0.1410000000D+00 0.1000000000D+01 + There are 20 symmetry adapted cartesian basis functions of A1 symmetry. + There are 4 symmetry adapted cartesian basis functions of A2 symmetry. + There are 7 symmetry adapted cartesian basis functions of B1 symmetry. + There are 12 symmetry adapted cartesian basis functions of B2 symmetry. + There are 18 symmetry adapted basis functions of A1 symmetry. + There are 4 symmetry adapted basis functions of A2 symmetry. + There are 7 symmetry adapted basis functions of B1 symmetry. + There are 12 symmetry adapted basis functions of B2 symmetry. + 41 basis functions, 65 primitive gaussians, 43 cartesian basis functions + 4 alpha electrons 4 beta electrons + nuclear repulsion energy 5.9895466256 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 18:16:05 2019, MaxMem= 13421772800 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 41 RedAO= T EigKep= 9.72D-04 NBF= 18 4 7 12 + NBsUse= 41 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 7 12 + Leave Link 302 at Thu Apr 4 18:16:05 2019, MaxMem= 13421772800 cpu: 3.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 18:16:05 2019, MaxMem= 13421772800 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.97D-02 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -38.9108516532575 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) + Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) + (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) + (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) + (A1) (B1) (B2) (A2) (A1) (A1) (B2) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Thu Apr 4 18:16:05 2019, MaxMem= 13421772800 cpu: 3.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1236311. + IVT= 25563 IEndB= 25563 NGot= 13421772800 MDV= 13421546991 + LenX= 13421546991 LenY= 13421544701 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -38.8637982660035 + DIIS: error= 2.11D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -38.8637982660035 IErMin= 1 ErrMin= 2.11D-02 + ErrMax= 2.11D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-02 BMatP= 2.47D-02 + IDIUse=3 WtCom= 7.89D-01 WtEn= 2.11D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.426 Goal= None Shift= 0.000 + GapD= 0.426 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=7.63D-03 MaxDP=6.83D-02 OVMax= 6.39D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -38.8827716897564 Delta-E= -0.018973423753 Rises=F Damp=F + DIIS: error= 5.27D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -38.8827716897564 IErMin= 2 ErrMin= 5.27D-03 + ErrMax= 5.27D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-03 BMatP= 2.47D-02 + IDIUse=3 WtCom= 9.47D-01 WtEn= 5.27D-02 + Coeff-Com: 0.829D-01 0.917D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.785D-01 0.922D+00 + Gap= 0.432 Goal= None Shift= 0.000 + RMSDP=9.08D-04 MaxDP=1.63D-02 DE=-1.90D-02 OVMax= 1.62D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -38.8839307623284 Delta-E= -0.001159072572 Rises=F Damp=F + DIIS: error= 9.93D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -38.8839307623284 IErMin= 3 ErrMin= 9.93D-04 + ErrMax= 9.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-05 BMatP= 1.20D-03 + IDIUse=3 WtCom= 9.90D-01 WtEn= 9.93D-03 + Coeff-Com: -0.214D-01 0.698D-01 0.952D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.212D-01 0.691D-01 0.952D+00 + Gap= 0.425 Goal= None Shift= 0.000 + RMSDP=2.02D-04 MaxDP=3.05D-03 DE=-1.16D-03 OVMax= 3.17D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -38.8839824907438 Delta-E= -0.000051728415 Rises=F Damp=F + DIIS: error= 2.66D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -38.8839824907438 IErMin= 4 ErrMin= 2.66D-04 + ErrMax= 2.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 3.31D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.66D-03 + Coeff-Com: 0.641D-02-0.379D-01-0.345D+00 0.138D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.639D-02-0.378D-01-0.344D+00 0.138D+01 + Gap= 0.425 Goal= None Shift= 0.000 + RMSDP=1.12D-04 MaxDP=1.86D-03 DE=-5.17D-05 OVMax= 1.39D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -38.8839861845893 Delta-E= -0.000003693845 Rises=F Damp=F + DIIS: error= 4.98D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -38.8839861845893 IErMin= 5 ErrMin= 4.98D-05 + ErrMax= 4.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-08 BMatP= 1.14D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.177D-02 0.116D-01 0.101D+00-0.521D+00 0.141D+01 + Coeff: -0.177D-02 0.116D-01 0.101D+00-0.521D+00 0.141D+01 + Gap= 0.425 Goal= None Shift= 0.000 + RMSDP=2.14D-05 MaxDP=4.26D-04 DE=-3.69D-06 OVMax= 3.77D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -38.8839863348668 Delta-E= -0.000000150278 Rises=F Damp=F + DIIS: error= 3.93D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -38.8839863348668 IErMin= 6 ErrMin= 3.93D-06 + ErrMax= 3.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-10 BMatP= 3.30D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.300D-03-0.204D-02-0.177D-01 0.960D-01-0.334D+00 0.126D+01 + Coeff: 0.300D-03-0.204D-02-0.177D-01 0.960D-01-0.334D+00 0.126D+01 + Gap= 0.425 Goal= None Shift= 0.000 + RMSDP=1.65D-06 MaxDP=1.55D-05 DE=-1.50D-07 OVMax= 4.77D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -38.8839863368821 Delta-E= -0.000000002015 Rises=F Damp=F + DIIS: error= 9.89D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -38.8839863368821 IErMin= 7 ErrMin= 9.89D-07 + ErrMax= 9.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-11 BMatP= 3.92D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.623D-04 0.423D-03 0.368D-02-0.206D-01 0.814D-01-0.416D+00 + Coeff-Com: 0.135D+01 + Coeff: -0.623D-04 0.423D-03 0.368D-02-0.206D-01 0.814D-01-0.416D+00 + Coeff: 0.135D+01 + Gap= 0.425 Goal= None Shift= 0.000 + RMSDP=2.28D-07 MaxDP=2.19D-06 DE=-2.02D-09 OVMax= 8.32D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -38.8839863369532 Delta-E= -0.000000000071 Rises=F Damp=F + DIIS: error= 2.20D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -38.8839863369532 IErMin= 8 ErrMin= 2.20D-07 + ErrMax= 2.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.11D-13 BMatP= 1.44D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.112D-05-0.644D-05-0.587D-04 0.468D-03-0.563D-02 0.613D-01 + Coeff-Com: -0.420D+00 0.136D+01 + Coeff: 0.112D-05-0.644D-05-0.587D-04 0.468D-03-0.563D-02 0.613D-01 + Coeff: -0.420D+00 0.136D+01 + Gap= 0.425 Goal= None Shift= 0.000 + RMSDP=1.05D-07 MaxDP=1.80D-06 DE=-7.12D-11 OVMax= 1.84D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -38.8839863369564 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 3.38D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -38.8839863369564 IErMin= 9 ErrMin= 3.38D-08 + ErrMax= 3.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-14 BMatP= 7.11D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.152D-05-0.110D-04-0.891D-04 0.452D-03-0.359D-03-0.914D-02 + Coeff-Com: 0.109D+00-0.471D+00 0.137D+01 + Coeff: 0.152D-05-0.110D-04-0.891D-04 0.452D-03-0.359D-03-0.914D-02 + Coeff: 0.109D+00-0.471D+00 0.137D+01 + Gap= 0.425 Goal= None Shift= 0.000 + RMSDP=1.66D-08 MaxDP=1.49D-07 DE=-3.15D-12 OVMax= 1.95D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -38.8839863369565 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 5.38D-09 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -38.8839863369565 IErMin=10 ErrMin= 5.38D-09 + ErrMax= 5.38D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-16 BMatP= 1.67D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.486D-06 0.345D-05 0.288D-04-0.148D-03 0.183D-03 0.204D-02 + Coeff-Com: -0.292D-01 0.136D+00-0.502D+00 0.139D+01 + Coeff: -0.486D-06 0.345D-05 0.288D-04-0.148D-03 0.183D-03 0.204D-02 + Coeff: -0.292D-01 0.136D+00-0.502D+00 0.139D+01 + Gap= 0.425 Goal= None Shift= 0.000 + RMSDP=1.80D-09 MaxDP=1.86D-08 DE=-1.28D-13 OVMax= 3.38D-08 + + SCF Done: E(ROHF) = -38.8839863370 A.U. after 10 cycles + NFock= 10 Conv=0.18D-08 -V/T= 2.0026 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 3.878493632416D+01 PE=-1.022250634712D+02 EE= 1.856659418444D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Thu Apr 4 18:16:05 2019, MaxMem= 13421772800 cpu: 8.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.97D-02 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.37D-04 + Largest core mixing into a valence orbital is 4.08D-05 + Largest valence mixing into a core orbital is 1.37D-04 + Largest core mixing into a valence orbital is 4.08D-05 + Range of M.O.s used for correlation: 2 41 + NBasis= 41 NAE= 4 NBE= 4 NFC= 1 NFV= 0 + NROrb= 40 NOA= 3 NOB= 3 NVA= 37 NVB= 37 + + **** Warning!!: The largest alpha MO coefficient is 0.11979737D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.11979737D+02 + + Singles contribution to E2= -0.1268972855D-16 + Leave Link 801 at Thu Apr 4 18:16:06 2019, MaxMem= 13421772800 cpu: 3.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 3 LenV= 13421573432 + LASXX= 23836 LTotXX= 23836 LenRXX= 50275 + LTotAB= 26439 MaxLAS= 82920 LenRXY= 0 + NonZer= 74111 LenScr= 720896 LnRSAI= 82920 + LnScr1= 720896 LExtra= 0 Total= 1574987 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 3 LenV= 13421573432 + LASXX= 23836 LTotXX= 23836 LenRXX= 46180 + LTotAB= 22344 MaxLAS= 82920 LenRXY= 0 + NonZer= 70016 LenScr= 720896 LnRSAI= 82920 + LnScr1= 720896 LExtra= 0 Total= 1570892 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.3460041977D-02 E2= -0.8806738755D-02 + alpha-beta T2 = 0.3796920442D-01 E2= -0.9828597240D-01 + beta-beta T2 = 0.3460041977D-02 E2= -0.8806738755D-02 + ANorm= 0.1022198263D+01 + E2 = -0.1158994499D+00 EUMP2 = -0.38999885786862D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.38883986337D+02 E(PMP2)= -0.38999885787D+02 + Leave Link 804 at Thu Apr 4 18:16:06 2019, MaxMem= 13421772800 cpu: 3.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1195296. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + MP4(R+Q)= 0.23505865D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.8846582D-02 conv= 1.00D-05. + RLE energy= -0.1136271033 + E3= -0.21188075D-01 EROMP3= -0.39021073862D+02 + E4(SDQ)= -0.41614476D-02 ROMP4(SDQ)= -0.39025235310D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.11358166 E(Corr)= -38.997567997 + NORM(A)= 0.10211943D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.6789317D-01 conv= 1.00D-05. + RLE energy= -0.1166783479 + DE(Corr)= -0.13438585 E(CORR)= -39.018372185 Delta=-2.08D-02 + NORM(A)= 0.10224886D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.5215202D-01 conv= 1.00D-05. + RLE energy= -0.1217383804 + DE(Corr)= -0.13517803 E(CORR)= -39.019164368 Delta=-7.92D-04 + NORM(A)= 0.10251570D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.2408452D-01 conv= 1.00D-05. + RLE energy= -0.1512513583 + DE(Corr)= -0.13676357 E(CORR)= -39.020749908 Delta=-1.59D-03 + NORM(A)= 0.10489757D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 4.5386939D-02 conv= 1.00D-05. + RLE energy= -0.1413615496 + DE(Corr)= -0.14598360 E(CORR)= -39.029969940 Delta=-9.22D-03 + NORM(A)= 0.10403080D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.4835823D-02 conv= 1.00D-05. + RLE energy= -0.1439217504 + DE(Corr)= -0.14302005 E(CORR)= -39.027006385 Delta= 2.96D-03 + NORM(A)= 0.10434933D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 2.3927298D-03 conv= 1.00D-05. + RLE energy= -0.1439182487 + DE(Corr)= -0.14390862 E(CORR)= -39.027894954 Delta=-8.89D-04 + NORM(A)= 0.10435260D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 8.1080207D-04 conv= 1.00D-05. + RLE energy= -0.1438814218 + DE(Corr)= -0.14390183 E(CORR)= -39.027888165 Delta= 6.79D-06 + NORM(A)= 0.10434630D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 2.7269079D-04 conv= 1.00D-05. + RLE energy= -0.1438861526 + DE(Corr)= -0.14388294 E(CORR)= -39.027869278 Delta= 1.89D-05 + NORM(A)= 0.10434790D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.1037023D-04 conv= 1.00D-05. + RLE energy= -0.1438870132 + DE(Corr)= -0.14388616 E(CORR)= -39.027872494 Delta=-3.22D-06 + NORM(A)= 0.10434826D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 2.8614311D-05 conv= 1.00D-05. + RLE energy= -0.1438871268 + DE(Corr)= -0.14388689 E(CORR)= -39.027873232 Delta=-7.38D-07 + NORM(A)= 0.10434835D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 9.8720354D-06 conv= 1.00D-05. + RLE energy= -0.1438870624 + DE(Corr)= -0.14388709 E(CORR)= -39.027873424 Delta=-1.92D-07 + NORM(A)= 0.10434834D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 4.6672884D-06 conv= 1.00D-05. + RLE energy= -0.1438870063 + DE(Corr)= -0.14388703 E(CORR)= -39.027873365 Delta= 5.86D-08 + NORM(A)= 0.10434834D+01 + CI/CC converged in 13 iterations to DelEn= 5.86D-08 Conv= 1.00D-07 ErrA1= 4.67D-06 Conv= 1.00D-05 + Largest amplitude= 9.13D-02 + Time for triples= 561.57 seconds. + T4(CCSD)= -0.35932655D-02 + T5(CCSD)= 0.50672680D-04 + CCSD(T)= -0.39031415958D+02 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 18:16:36 2019, MaxMem= 13421772800 cpu: 694.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) + Virtual (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) + (A2) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) + (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) + (A1) (B1) (A2) (B2) (A1) (A1) (B2) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -11.30474 -0.89242 -0.55730 -0.39900 + Alpha virt. eigenvalues -- 0.02567 0.03538 0.06032 0.11871 0.15104 + Alpha virt. eigenvalues -- 0.15169 0.17861 0.28777 0.30202 0.34294 + Alpha virt. eigenvalues -- 0.36543 0.38751 0.45143 0.50775 0.54834 + Alpha virt. eigenvalues -- 0.57303 0.57344 0.60870 0.61197 0.65114 + Alpha virt. eigenvalues -- 0.91907 0.91934 0.93961 0.98679 1.33201 + Alpha virt. eigenvalues -- 1.51685 1.57330 1.57990 1.68470 1.96581 + Alpha virt. eigenvalues -- 2.06353 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0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00345 0.00173 0.00173 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 -0.00008 -0.00004 -0.00004 0.00000 + 22 9D+2 0.00022 0.00011 0.00011 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.74105 0.37053 0.37053 0.00000 + 25 2S 0.22822 0.11411 0.11411 0.00000 + 26 3S 0.01089 0.00545 0.00545 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.01606 0.00803 0.00803 0.00000 + 29 4PZ 0.01325 0.00663 0.00663 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 + 31 5PY -0.00488 -0.00244 -0.00244 0.00000 + 32 5PZ -0.00005 -0.00002 -0.00002 0.00000 + 33 3 H 1S 0.74105 0.37053 0.37053 0.00000 + 34 2S 0.22822 0.11411 0.11411 0.00000 + 35 3S 0.01089 0.00545 0.00545 0.00000 + 36 4PX 0.00000 0.00000 0.00000 0.00000 + 37 4PY 0.01606 0.00803 0.00803 0.00000 + 38 4PZ 0.01325 0.00663 0.00663 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 + 40 5PY -0.00488 -0.00244 -0.00244 0.00000 + 41 5PZ -0.00005 -0.00002 -0.00002 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 C 5.356806 0.317046 0.317046 + 2 H 0.317046 0.774983 -0.087477 + 3 H 0.317046 -0.087477 0.774983 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 C 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C 0.009103 0.000000 + 2 H -0.004552 0.000000 + 3 H -0.004552 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 0.000000 + Electronic spatial extent (au): = 25.3712 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.8945 Tot= 1.8945 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -6.4152 YY= -7.2957 ZZ= -9.6523 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.3725 YY= 0.4920 ZZ= -1.8646 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -3.5525 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.7649 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.5752 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -6.2826 YYYY= -14.9617 ZZZZ= -19.1034 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -3.7924 XXZZ= -4.2441 YYZZ= -5.3178 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 5.989546625603D+00 E-N=-1.022250634564D+02 KE= 3.878493632416D+01 + Symmetry A1 KE= 3.686032083956D+01 + Symmetry A2 KE= 4.480098649302D-35 + Symmetry B1 KE= 7.005882536863D-33 + Symmetry B2 KE= 1.924615484602D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -11.304744 16.041361 + 2 (A1)--O -0.892425 1.254896 + 3 (B2)--O -0.557297 0.962308 + 4 (A1)--O -0.399003 1.133904 + 5 (B1)--V 0.025668 0.473391 + 6 (A1)--V 0.035377 0.080704 + 7 (B2)--V 0.060315 0.086948 + 8 (A1)--V 0.118712 0.183832 + 9 (B2)--V 0.151043 0.168931 + 10 (B1)--V 0.151692 0.541779 + 11 (A1)--V 0.178607 0.339208 + 12 (B2)--V 0.287769 0.676283 + 13 (A1)--V 0.302022 0.559660 + 14 (A1)--V 0.342937 0.508688 + 15 (A2)--V 0.365427 0.444896 + 16 (B1)--V 0.387506 0.523355 + 17 (B2)--V 0.451435 0.580675 + 18 (A1)--V 0.507753 0.716611 + 19 (B2)--V 0.548338 0.608888 + 20 (A1)--V 0.573032 0.849412 + 21 (B1)--V 0.573436 0.743229 + 22 (B2)--V 0.608701 0.753439 + 23 (A2)--V 0.611971 0.655230 + 24 (A1)--V 0.651141 0.793291 + 25 (B2)--V 0.919069 2.056073 + 26 (B1)--V 0.919338 2.246265 + 27 (A1)--V 0.939615 2.153034 + 28 (A1)--V 0.986790 1.886638 + 29 (B2)--V 1.332007 2.015348 + 30 (A2)--V 1.516851 2.007160 + 31 (A1)--V 1.573302 2.048959 + 32 (B1)--V 1.579900 2.077598 + 33 (A1)--V 1.684695 2.281773 + 34 (B2)--V 1.965812 2.379467 + 35 (A1)--V 2.063534 2.787695 + 36 (B1)--V 2.130651 2.608750 + 37 (A2)--V 2.164725 2.605921 + 38 (B2)--V 2.167208 2.943692 + 39 (A1)--V 2.385694 2.844401 + 40 (A1)--V 2.682853 4.098083 + 41 (B2)--V 2.782387 4.145710 + Total kinetic energy from orbitals= 3.878493632416D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 18:16:36 2019, MaxMem= 13421772800 cpu: 4.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\C1H2\LOOS\04-Apr-2019 + \0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\C\H,1,1.1179292 + 1\H,1,1.11792921,2,99.85526193\\Version=ES64L-G09RevD.01\State=1-A1\HF + =-38.8839863\MP2=-38.9998858\MP3=-39.0210739\PUHF=-38.8839863\PMP2-0=- + 38.9998858\MP4SDQ=-39.0252353\CCSD=-39.0278734\CCSD(T)=-39.031416\RMSD + =1.800e-09\PG=C02V [C2(C1),SGV(H2)]\\@ + + + Standing in the middle of the road is very dangerous; + you get knocked down by the traffic from both sides. + -- Margaret Thatcher + Job cpu time: 0 days 0 hours 12 minutes 10.8 seconds. + File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 18:16:36 2019. diff --git a/G09/Large_core/Molecules/avdz/CH2_3B1.out b/G09/Large_core/Molecules/avdz/CH2_3B1.out new file mode 100644 index 0000000..3958736 --- /dev/null +++ b/G09/Large_core/Molecules/avdz/CH2_3B1.out @@ -0,0 +1,1868 @@ + Entering Gaussian System, Link 0=g09 + Input=CH2_3B1.inp + Output=CH2_3B1.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-99947.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 99948. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 18:16:36 2019, MaxMem= 13421772800 cpu: 1.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + C + H 1 RCH + H 1 RCH 2 HCH + Variables: + RCH 1.08097 + HCH 133.83742 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 12 1 1 + AtmWgt= 12.0000000 1.0078250 1.0078250 + NucSpn= 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 + AtZNuc= 6.0000000 1.0000000 1.0000000 + Leave Link 101 at Thu Apr 4 18:16:36 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.080973 + 3 1 0 0.779715 0.000000 -0.748698 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 C 0.000000 + 2 H 1.080973 0.000000 + 3 H 1.080973 1.988882 0.000000 + Stoichiometry CH2(3) + Framework group C2V[C2(C),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.105945 + 2 1 0 0.000000 0.994441 -0.317836 + 3 1 0 0.000000 -0.994441 -0.317836 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1630.6118313 253.5385344 219.4214121 + Leave Link 202 at Thu Apr 4 18:16:36 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 39 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.200207624013 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.200207624013 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.200207624013 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.200207624013 + 0.4690000000D-01 0.1000000000D+01 + Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.200207624013 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.200207624013 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.200207624013 + 0.4041000000D-01 0.1000000000D+01 + Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.200207624013 + 0.5500000000D+00 0.1000000000D+01 + Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.200207624013 + 0.1510000000D+00 0.1000000000D+01 + Atom H2 Shell 10 S 3 bf 24 - 24 0.000000000000 1.879221228374 -0.600622872038 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 11 S 1 bf 25 - 25 0.000000000000 1.879221228374 -0.600622872038 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 12 S 1 bf 26 - 26 0.000000000000 1.879221228374 -0.600622872038 + 0.2974000000D-01 0.1000000000D+01 + Atom H2 Shell 13 P 1 bf 27 - 29 0.000000000000 1.879221228374 -0.600622872038 + 0.7270000000D+00 0.1000000000D+01 + Atom H2 Shell 14 P 1 bf 30 - 32 0.000000000000 1.879221228374 -0.600622872038 + 0.1410000000D+00 0.1000000000D+01 + Atom H3 Shell 15 S 3 bf 33 - 33 0.000000000000 -1.879221228374 -0.600622872038 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 16 S 1 bf 34 - 34 0.000000000000 -1.879221228374 -0.600622872038 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 17 S 1 bf 35 - 35 0.000000000000 -1.879221228374 -0.600622872038 + 0.2974000000D-01 0.1000000000D+01 + Atom H3 Shell 18 P 1 bf 36 - 38 0.000000000000 -1.879221228374 -0.600622872038 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 19 P 1 bf 39 - 41 0.000000000000 -1.879221228374 -0.600622872038 + 0.1410000000D+00 0.1000000000D+01 + There are 20 symmetry adapted cartesian basis functions of A1 symmetry. + There are 4 symmetry adapted cartesian basis functions of A2 symmetry. + There are 7 symmetry adapted cartesian basis functions of B1 symmetry. + There are 12 symmetry adapted cartesian basis functions of B2 symmetry. + There are 18 symmetry adapted basis functions of A1 symmetry. + There are 4 symmetry adapted basis functions of A2 symmetry. + There are 7 symmetry adapted basis functions of B1 symmetry. + There are 12 symmetry adapted basis functions of B2 symmetry. + 41 basis functions, 65 primitive gaussians, 43 cartesian basis functions + 5 alpha electrons 3 beta electrons + nuclear repulsion energy 6.1405196942 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 18:16:37 2019, MaxMem= 13421772800 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 41 RedAO= T EigKep= 1.04D-03 NBF= 18 4 7 12 + NBsUse= 41 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 7 12 + Leave Link 302 at Thu Apr 4 18:16:37 2019, MaxMem= 13421772800 cpu: 3.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 18:16:37 2019, MaxMem= 13421772800 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.97D-02 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -38.8712168354379 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (A1) + (B1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) + (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) + (A1) (B2) (A2) (A1) (B2) (A1) + The electronic state of the initial guess is 3-B1. + Leave Link 401 at Thu Apr 4 18:16:37 2019, MaxMem= 13421772800 cpu: 3.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1236311. + IVT= 25563 IEndB= 25563 NGot= 13421772800 MDV= 13421546991 + LenX= 13421546991 LenY= 13421544701 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -38.8985937515604 + DIIS: error= 2.34D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -38.8985937515604 IErMin= 1 ErrMin= 2.34D-02 + ErrMax= 2.34D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-02 BMatP= 3.04D-02 + IDIUse=3 WtCom= 7.66D-01 WtEn= 2.34D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.128 Goal= None Shift= 0.000 + GapD= 0.128 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=9.74D-03 MaxDP=8.82D-02 OVMax= 8.29D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -38.9091592799162 Delta-E= -0.010565528356 Rises=F Damp=T + DIIS: error= 1.15D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -38.9091592799162 IErMin= 2 ErrMin= 1.15D-02 + ErrMax= 1.15D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.47D-03 BMatP= 3.04D-02 + IDIUse=3 WtCom= 8.85D-01 WtEn= 1.15D-01 + Coeff-Com: -0.495D+00 0.149D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.438D+00 0.144D+01 + Gap= 0.120 Goal= None Shift= 0.000 + RMSDP=5.83D-03 MaxDP=6.72D-02 DE=-1.06D-02 OVMax= 1.26D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -38.9191494295049 Delta-E= -0.009990149589 Rises=F Damp=F + DIIS: error= 1.09D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -38.9191494295049 IErMin= 3 ErrMin= 1.09D-02 + ErrMax= 1.09D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-03 BMatP= 6.47D-03 + IDIUse=3 WtCom= 8.91D-01 WtEn= 1.09D-01 + Coeff-Com: -0.323D+00 0.605D+00 0.718D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.287D+00 0.539D+00 0.748D+00 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=3.29D-03 MaxDP=6.12D-02 DE=-9.99D-03 OVMax= 7.89D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -38.9224653919591 Delta-E= -0.003315962454 Rises=F Damp=F + DIIS: error= 2.17D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -38.9224653919591 IErMin= 4 ErrMin= 2.17D-03 + ErrMax= 2.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-04 BMatP= 1.62D-03 + IDIUse=3 WtCom= 9.78D-01 WtEn= 2.17D-02 + Coeff-Com: -0.103D+00 0.154D+00 0.268D+00 0.681D+00 + Coeff-En: 0.000D+00 0.000D+00 0.774D-01 0.923D+00 + Coeff: -0.101D+00 0.151D+00 0.263D+00 0.687D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=2.07D-03 MaxDP=4.25D-02 DE=-3.32D-03 OVMax= 3.23D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -38.9227668424647 Delta-E= -0.000301450506 Rises=F Damp=F + DIIS: error= 1.04D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -38.9227668424647 IErMin= 5 ErrMin= 1.04D-03 + ErrMax= 1.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-05 BMatP= 1.59D-04 + IDIUse=3 WtCom= 9.90D-01 WtEn= 1.04D-02 + Coeff-Com: -0.134D-01 0.107D-01-0.691D-02 0.202D+00 0.808D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.200D+00 0.800D+00 + Coeff: -0.132D-01 0.106D-01-0.683D-02 0.202D+00 0.807D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=2.16D-03 MaxDP=4.33D-02 DE=-3.01D-04 OVMax= 2.29D-02 + + Cycle 6 Pass 1 IDiag 1: + E= -38.9228311794432 Delta-E= -0.000064336978 Rises=F Damp=F + DIIS: error= 7.08D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -38.9228311794432 IErMin= 6 ErrMin= 7.08D-04 + ErrMax= 7.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-05 BMatP= 3.61D-05 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.08D-03 + Coeff-Com: 0.165D-01-0.276D-01-0.817D-01-0.155D+00 0.488D+00 0.760D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.357D+00 0.643D+00 + Coeff: 0.164D-01-0.274D-01-0.811D-01-0.154D+00 0.487D+00 0.759D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.34D-03 MaxDP=2.72D-02 DE=-6.43D-05 OVMax= 1.12D-02 + + Cycle 7 Pass 1 IDiag 1: + E= -38.9228814148805 Delta-E= -0.000050235437 Rises=F Damp=F + DIIS: error= 1.98D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -38.9228814148805 IErMin= 7 ErrMin= 1.98D-04 + ErrMax= 1.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-07 BMatP= 1.84D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.98D-03 + Coeff-Com: 0.798D-02-0.138D-01-0.168D-01-0.512D-01 0.658D-01 0.213D+00 + Coeff-Com: 0.795D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.639D-01 + Coeff-En: 0.936D+00 + Coeff: 0.796D-02-0.138D-01-0.167D-01-0.511D-01 0.657D-01 0.213D+00 + Coeff: 0.795D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=3.03D-04 MaxDP=5.90D-03 DE=-5.02D-05 OVMax= 2.01D-03 + + Cycle 8 Pass 1 IDiag 1: + E= -38.9228829696105 Delta-E= -0.000001554730 Rises=F Damp=F + DIIS: error= 8.42D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -38.9228829696105 IErMin= 8 ErrMin= 8.42D-05 + ErrMax= 8.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.98D-08 BMatP= 8.33D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.138D-02-0.307D-02 0.653D-02 0.991D-02-0.307D-01-0.287D-01 + Coeff-Com: 0.172D+00 0.873D+00 + Coeff: 0.138D-02-0.307D-02 0.653D-02 0.991D-02-0.307D-01-0.287D-01 + Coeff: 0.172D+00 0.873D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=6.05D-05 MaxDP=1.10D-03 DE=-1.55D-06 OVMax= 5.84D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -38.9228831746515 Delta-E= -0.000000205041 Rises=F Damp=F + DIIS: error= 1.55D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -38.9228831746515 IErMin= 9 ErrMin= 1.55D-05 + ErrMax= 1.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-09 BMatP= 9.98D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.312D-03-0.817D-03 0.154D-02 0.496D-02-0.336D-02-0.155D-01 + Coeff-Com: -0.342D-01 0.165D+00 0.882D+00 + Coeff: 0.312D-03-0.817D-03 0.154D-02 0.496D-02-0.336D-02-0.155D-01 + Coeff: -0.342D-01 0.165D+00 0.882D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=8.21D-06 MaxDP=1.37D-04 DE=-2.05D-07 OVMax= 1.46D-04 + + Cycle 10 Pass 1 IDiag 1: + E= -38.9228831900078 Delta-E= -0.000000015356 Rises=F Damp=F + DIIS: error= 6.40D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -38.9228831900078 IErMin=10 ErrMin= 6.40D-06 + ErrMax= 6.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-10 BMatP= 7.62D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.223D-03-0.405D-03-0.999D-03-0.652D-03 0.389D-02 0.194D-02 + Coeff-Com: -0.170D-01-0.708D-01-0.102D-03 0.108D+01 + Coeff: 0.223D-03-0.405D-03-0.999D-03-0.652D-03 0.389D-02 0.194D-02 + Coeff: -0.170D-01-0.708D-01-0.102D-03 0.108D+01 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=2.16D-06 MaxDP=2.97D-05 DE=-1.54D-08 OVMax= 3.15D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -38.9228831913401 Delta-E= -0.000000001332 Rises=F Damp=F + DIIS: error= 1.51D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -38.9228831913401 IErMin=11 ErrMin= 1.51D-06 + ErrMax= 1.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-11 BMatP= 6.35D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.743D-04-0.135D-03-0.199D-03-0.138D-04 0.789D-03 0.681D-03 + Coeff-Com: -0.242D-03-0.149D-01-0.622D-01 0.154D+00 0.922D+00 + Coeff: 0.743D-04-0.135D-03-0.199D-03-0.138D-04 0.789D-03 0.681D-03 + Coeff: -0.242D-03-0.149D-01-0.622D-01 0.154D+00 0.922D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.36D-06 MaxDP=2.65D-05 DE=-1.33D-09 OVMax= 1.15D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -38.9228831914382 Delta-E= -0.000000000098 Rises=F Damp=F + DIIS: error= 6.03D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -38.9228831914382 IErMin=12 ErrMin= 6.03D-07 + ErrMax= 6.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.89D-12 BMatP= 6.71D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.123D-04-0.256D-04 0.371D-04 0.986D-04-0.122D-05 0.387D-04 + Coeff-Com: 0.168D-02 0.270D-02-0.199D-01-0.534D-01 0.188D+00 0.881D+00 + Coeff: 0.123D-04-0.256D-04 0.371D-04 0.986D-04-0.122D-05 0.387D-04 + Coeff: 0.168D-02 0.270D-02-0.199D-01-0.534D-01 0.188D+00 0.881D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=3.82D-07 MaxDP=6.21D-06 DE=-9.81D-11 OVMax= 3.85D-06 + + Cycle 13 Pass 1 IDiag 1: + E= -38.9228831914510 Delta-E= -0.000000000013 Rises=F Damp=F + DIIS: error= 1.43D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -38.9228831914510 IErMin=13 ErrMin= 1.43D-07 + ErrMax= 1.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-13 BMatP= 6.89D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.155D-05-0.372D-05 0.778D-05 0.631D-05-0.701D-05 0.330D-05 + Coeff-Com: 0.105D-03 0.821D-03 0.200D-02-0.870D-02-0.514D-01 0.291D-01 + Coeff-Com: 0.103D+01 + Coeff: 0.155D-05-0.372D-05 0.778D-05 0.631D-05-0.701D-05 0.330D-05 + Coeff: 0.105D-03 0.821D-03 0.200D-02-0.870D-02-0.514D-01 0.291D-01 + Coeff: 0.103D+01 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=7.84D-08 MaxDP=1.35D-06 DE=-1.28D-11 OVMax= 6.39D-07 + + Cycle 14 Pass 1 IDiag 1: + E= -38.9228831914516 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.85D-08 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -38.9228831914516 IErMin=14 ErrMin= 1.85D-08 + ErrMax= 1.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.94D-15 BMatP= 2.70D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.465D-06-0.663D-06-0.621D-05-0.826D-05 0.983D-05 0.906D-05 + Coeff-Com: -0.101D-03-0.425D-03 0.636D-03 0.469D-02-0.439D-02-0.556D-01 + Coeff-Com: -0.104D+00 0.116D+01 + Coeff: 0.465D-06-0.663D-06-0.621D-05-0.826D-05 0.983D-05 0.906D-05 + Coeff: -0.101D-03-0.425D-03 0.636D-03 0.469D-02-0.439D-02-0.556D-01 + Coeff: -0.104D+00 0.116D+01 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=7.20D-09 MaxDP=1.25D-07 DE=-5.83D-13 OVMax= 1.08D-07 + + SCF Done: E(ROHF) = -38.9228831915 A.U. after 14 cycles + NFock= 14 Conv=0.72D-08 -V/T= 2.0012 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 3.887628213514D+01 PE=-1.027200207697D+02 EE= 1.878033574885D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Thu Apr 4 18:16:38 2019, MaxMem= 13421772800 cpu: 10.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 2.97D-02 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 9.49D-05 + Largest core mixing into a valence orbital is 2.42D-05 + Largest valence mixing into a core orbital is 1.43D-04 + Largest core mixing into a valence orbital is 5.75D-05 + Range of M.O.s used for correlation: 2 41 + NBasis= 41 NAE= 5 NBE= 3 NFC= 1 NFV= 0 + NROrb= 40 NOA= 4 NOB= 2 NVA= 36 NVB= 38 + + **** Warning!!: The largest alpha MO coefficient is 0.10979388D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.10033169D+02 + + Singles contribution to E2= -0.2820465115D-02 + Leave Link 801 at Thu Apr 4 18:16:38 2019, MaxMem= 13421772800 cpu: 3.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 13421573141 + LASXX= 30213 LTotXX= 30213 LenRXX= 63640 + LTotAB= 33427 MaxLAS= 110560 LenRXY= 0 + NonZer= 93853 LenScr= 720896 LnRSAI= 110560 + LnScr1= 720896 LExtra= 0 Total= 1615992 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 2 LenV= 13421573141 + LASXX= 16161 LTotXX= 16161 LenRXX= 30606 + LTotAB= 14445 MaxLAS= 55280 LenRXY= 0 + NonZer= 46767 LenScr= 720896 LnRSAI= 55280 + LnScr1= 720896 LExtra= 0 Total= 1527678 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7838643219D-02 E2= -0.2028520481D-01 + alpha-beta T2 = 0.2645485754D-01 E2= -0.7679877652D-01 + beta-beta T2 = 0.7076373674D-03 E2= -0.1966828770D-02 + ANorm= 0.1018335964D+01 + E2 = -0.1018712752D+00 EUMP2 = -0.39024754466671D+02 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.38922883191D+02 E(PMP2)= -0.39024754467D+02 + Leave Link 804 at Thu Apr 4 18:16:38 2019, MaxMem= 13421772800 cpu: 3.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1195296. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + MP4(R+Q)= 0.19379716D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.4518533D-02 conv= 1.00D-05. + RLE energy= -0.1001394906 + E3= -0.17602909D-01 EROMP3= -0.39042357376D+02 + E4(SDQ)= -0.26759474D-02 ROMP4(SDQ)= -0.39045033323D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.10010692 E(Corr)= -39.022990109 + NORM(A)= 0.10176059D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.3216892D-01 conv= 1.00D-05. + RLE energy= -0.1027079000 + DE(Corr)= -0.11742079 E(CORR)= -39.040303983 Delta=-1.73D-02 + NORM(A)= 0.10185802D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.1804744D-01 conv= 1.00D-05. + RLE energy= -0.1102478497 + DE(Corr)= -0.11797064 E(CORR)= -39.040853827 Delta=-5.50D-04 + NORM(A)= 0.10219256D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 7.4303080D-02 conv= 1.00D-05. + RLE energy= -0.1371546013 + DE(Corr)= -0.11980158 E(CORR)= -39.042684772 Delta=-1.83D-03 + NORM(A)= 0.10384177D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 8.4130413D-02 conv= 1.00D-05. + RLE energy= -0.1262174571 + DE(Corr)= -0.12616464 E(CORR)= -39.049047827 Delta=-6.36D-03 + NORM(A)= 0.10310013D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.9370947D-02 conv= 1.00D-05. + RLE energy= -0.1228668603 + DE(Corr)= -0.12365025 E(CORR)= -39.046533442 Delta= 2.51D-03 + NORM(A)= 0.10289672D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 4.5835439D-04 conv= 1.00D-05. + RLE energy= -0.1229083604 + DE(Corr)= -0.12287997 E(CORR)= -39.045763162 Delta= 7.70D-04 + NORM(A)= 0.10290039D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.9884942D-04 conv= 1.00D-05. + RLE energy= -0.1228844297 + DE(Corr)= -0.12289221 E(CORR)= -39.045775401 Delta=-1.22D-05 + NORM(A)= 0.10289850D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 5.5429086D-05 conv= 1.00D-05. + RLE energy= -0.1228857782 + DE(Corr)= -0.12288534 E(CORR)= -39.045768530 Delta= 6.87D-06 + NORM(A)= 0.10289855D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.9380662D-05 conv= 1.00D-05. + RLE energy= -0.1228855548 + DE(Corr)= -0.12288560 E(CORR)= -39.045768787 Delta=-2.57D-07 + NORM(A)= 0.10289853D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 6.9053123D-06 conv= 1.00D-05. + RLE energy= -0.1228856214 + DE(Corr)= -0.12288556 E(CORR)= -39.045768749 Delta= 3.83D-08 + NORM(A)= 0.10289855D+01 + CI/CC converged in 11 iterations to DelEn= 3.83D-08 Conv= 1.00D-07 ErrA1= 6.91D-06 Conv= 1.00D-05 + Largest amplitude= 2.71D-02 + Time for triples= 962.44 seconds. + T4(CCSD)= -0.23355521D-02 + T5(CCSD)= 0.29332893D-04 + CCSD(T)= -0.39048074968D+02 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 18:17:25 2019, MaxMem= 13421772800 cpu: 1099.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (A1) + (B1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) + (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) + (B1) (B2) (A2) (A1) (B2) (A1) + The electronic state is 3-B1. + Alpha occ. eigenvalues -- -11.27314 -0.94246 -0.62511 -0.44784 -0.40170 + Alpha virt. eigenvalues -- 0.03799 0.05617 0.11148 0.11597 0.15978 + Alpha virt. eigenvalues -- 0.17339 0.24411 0.29877 0.34490 0.39374 + Alpha virt. eigenvalues -- 0.40772 0.46020 0.48986 0.51546 0.51768 + Alpha virt. eigenvalues -- 0.54054 0.60700 0.63645 0.64287 0.85500 + Alpha virt. eigenvalues -- 0.85733 0.97226 1.08072 1.41592 1.51319 + Alpha virt. eigenvalues -- 1.58579 1.61078 1.67784 1.76361 1.99464 + Alpha virt. eigenvalues -- 2.00361 2.29986 2.31255 2.36741 2.82234 + Alpha virt. eigenvalues -- 3.01861 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O + Eigenvalues -- -11.27314 -0.94246 -0.62511 -0.44784 -0.40170 + 1 1 C 1S 0.99781 -0.18216 0.00000 -0.08200 0.00000 + 2 2S 0.01922 0.37714 0.00000 0.20803 0.00000 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-0.00003 + 37 4PY 0.00000 0.00010 0.00001 -0.00002 0.00000 + 38 4PZ 0.00000 -0.00001 0.00004 -0.00004 0.00000 + 39 5PX 0.00005 0.00000 0.00000 0.00000 0.00000 + 40 5PY 0.00000 0.00154 0.00000 0.00000 0.00000 + 41 5PZ 0.00000 -0.00004 -0.00028 0.00003 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00108 + 17 8D+2 0.00000 0.00067 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00038 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 -0.00065 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 -0.00013 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00398 0.00228 0.00000 -0.00079 0.00000 + 25 2S 0.00061 0.00019 0.00000 -0.00014 0.00000 + 26 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00017 0.00003 0.00000 0.00011 0.00000 + 29 4PZ -0.00014 -0.00003 0.00000 -0.00002 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY -0.00004 0.00001 0.00000 -0.00001 0.00000 + 32 5PZ -0.00010 0.00002 0.00000 -0.00010 0.00000 + 33 3 H 1S 0.00398 0.00228 0.00000 -0.00079 0.00000 + 34 2S 0.00061 0.00019 0.00000 -0.00014 0.00000 + 35 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY 0.00017 0.00003 0.00000 0.00011 0.00000 + 38 4PZ -0.00014 -0.00003 0.00000 -0.00002 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY -0.00004 0.00001 0.00000 -0.00001 0.00000 + 41 5PZ -0.00010 0.00002 0.00000 -0.00010 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00153 + 22 9D+2 0.00000 0.00066 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 H 1S -0.00464 -0.00251 0.00000 0.37281 + 25 2S -0.00202 -0.00033 0.00000 0.15491 0.16147 + 26 3S -0.00003 -0.00001 0.00000 0.00977 0.01624 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00002 0.00019 0.00000 0.00000 0.00000 + 29 4PZ 0.00020 -0.00003 0.00000 0.00000 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00031 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00032 -0.00002 0.00000 0.00000 0.00000 + 33 3 H 1S -0.00464 -0.00251 0.00000 -0.00249 -0.02347 + 34 2S -0.00202 -0.00033 0.00000 -0.02347 -0.05368 + 35 3S -0.00003 -0.00001 0.00000 -0.00425 -0.00968 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY 0.00002 0.00019 0.00000 0.00015 -0.00058 + 38 4PZ 0.00020 -0.00003 0.00000 0.00000 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY 0.00031 0.00000 0.00000 -0.01201 -0.01443 + 41 5PZ 0.00032 -0.00002 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3S 0.00331 + 27 4PX 0.00000 0.00045 + 28 4PY 0.00000 0.00000 0.00220 + 29 4PZ 0.00000 0.00000 0.00000 0.00070 + 30 5PX 0.00000 0.00002 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00079 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 0.00012 0.00000 + 33 3 H 1S -0.00425 0.00000 0.00015 0.00000 0.00000 + 34 2S -0.00968 0.00000 -0.00058 0.00000 0.00000 + 35 3S -0.00231 0.00000 -0.00003 0.00000 0.00000 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY -0.00003 0.00000 0.00006 0.00000 0.00000 + 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY -0.00093 0.00000 -0.00037 0.00000 0.00000 + 41 5PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 + 31 32 33 34 35 + 31 5PY 0.00532 + 32 5PZ 0.00000 0.00072 + 33 3 H 1S -0.01201 0.00000 0.37281 + 34 2S -0.01443 0.00000 0.15491 0.16147 + 35 3S -0.00093 0.00000 0.00977 0.01624 0.00331 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY -0.00037 0.00000 0.00000 0.00000 0.00000 + 38 4PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY -0.00193 0.00000 0.00000 0.00000 0.00000 + 41 5PZ 0.00000 0.00004 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 4PX 0.00045 + 37 4PY 0.00000 0.00220 + 38 4PZ 0.00000 0.00000 0.00070 + 39 5PX 0.00002 0.00000 0.00000 0.00000 + 40 5PY 0.00000 0.00079 0.00000 0.00000 0.00532 + 41 5PZ 0.00000 0.00000 0.00012 0.00000 0.00000 + 41 + 41 5PZ 0.00072 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99919 0.99971 0.99948 0.00023 + 2 2S 0.69404 0.38032 0.31372 0.06660 + 3 3S 0.57946 0.34059 0.23887 0.10171 + 4 4S -0.03272 -0.01231 -0.02041 0.00810 + 5 5PX 0.55737 0.55737 0.00000 0.55737 + 6 5PY 0.71027 0.35514 0.35514 0.00000 + 7 5PZ 0.52670 0.49772 0.02898 0.46874 + 8 6PX 0.40608 0.40608 0.00000 0.40608 + 9 6PY 0.07207 0.03604 0.03604 0.00000 + 10 6PZ 0.34557 0.33298 0.01259 0.32039 + 11 7PX 0.02133 0.02133 0.00000 0.02133 + 12 7PY -0.02777 -0.01388 -0.01388 0.00000 + 13 7PZ 0.01263 0.01206 0.00057 0.01149 + 14 8D 0 0.00093 0.00072 0.00021 0.00052 + 15 8D+1 -0.00001 -0.00001 0.00000 -0.00001 + 16 8D-1 0.00937 0.00469 0.00469 0.00000 + 17 8D+2 0.00555 0.00384 0.00171 0.00214 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00163 -0.00097 -0.00066 -0.00031 + 20 9D+1 0.00001 0.00001 0.00000 0.00001 + 21 9D-1 -0.01081 -0.00541 -0.00541 0.00000 + 22 9D+2 -0.00487 -0.00218 -0.00269 0.00051 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.74091 0.37849 0.36242 0.01607 + 25 2S 0.30694 0.15270 0.15424 -0.00153 + 26 3S 0.01567 0.00758 0.00809 -0.00051 + 27 4PX 0.00658 0.00658 0.00000 0.00658 + 28 4PY 0.01968 0.01000 0.00968 0.00033 + 29 4PZ 0.00777 0.00566 0.00211 0.00355 + 30 5PX 0.00104 0.00104 0.00000 0.00104 + 31 5PY -0.02540 -0.01259 -0.01280 0.00021 + 32 5PZ -0.00456 -0.00636 0.00180 -0.00816 + 33 3 H 1S 0.74091 0.37849 0.36242 0.01607 + 34 2S 0.30694 0.15270 0.15424 -0.00153 + 35 3S 0.01567 0.00758 0.00809 -0.00051 + 36 4PX 0.00658 0.00658 0.00000 0.00658 + 37 4PY 0.01968 0.01000 0.00968 0.00033 + 38 4PZ 0.00777 0.00566 0.00211 0.00355 + 39 5PX 0.00104 0.00104 0.00000 0.00104 + 40 5PY -0.02540 -0.01259 -0.01280 0.00021 + 41 5PZ -0.00456 -0.00636 0.00180 -0.00816 + Condensed to atoms (all electrons): + 1 2 3 + 1 C 5.163735 0.349514 0.349514 + 2 H 0.349514 0.910681 -0.191577 + 3 H 0.349514 -0.191577 0.910681 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 C 2.019250 -0.027183 -0.027183 + 2 H -0.027183 0.036836 0.007906 + 3 H -0.027183 0.007906 0.036836 + Mulliken charges and spin densities: + 1 2 + 1 C 0.137237 1.964884 + 2 H -0.068618 0.017558 + 3 H -0.068618 0.017558 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 2.000000 + Electronic spatial extent (au): = 24.3272 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -0.5864 Tot= 0.5864 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -8.2978 YY= -5.8818 ZZ= -7.7475 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.9888 YY= 1.4273 ZZ= -0.4385 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -1.0220 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.3657 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.9589 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -10.5836 YYYY= -13.2267 ZZZZ= -10.7763 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -4.5588 XXZZ= -3.5811 YYZZ= -4.1881 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 6.140519694204D+00 E-N=-1.027200208366D+02 KE= 3.887628213514D+01 + Symmetry A1 KE= 3.580721078546D+01 + Symmetry A2 KE= 3.055774892793D-34 + Symmetry B1 KE= 1.139521298109D+00 + Symmetry B2 KE= 1.929550051572D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -11.273136 16.040118 + 2 (A1)--O -0.942461 1.251698 + 3 (B2)--O -0.625106 0.964775 + 4 (A1)--O -0.447835 1.223578 + 5 (B1)--O -0.401698 1.139521 + 6 (A1)--V 0.037985 0.079116 + 7 (B2)--V 0.056175 0.075671 + 8 (A1)--V 0.111475 0.170800 + 9 (B1)--V 0.115970 0.189126 + 10 (B2)--V 0.159784 0.199197 + 11 (A1)--V 0.173388 0.284234 + 12 (A1)--V 0.244108 0.579796 + 13 (B2)--V 0.298768 0.569366 + 14 (A2)--V 0.344895 0.422482 + 15 (A1)--V 0.393741 0.531627 + 16 (B1)--V 0.407718 0.508781 + 17 (B2)--V 0.460201 0.593017 + 18 (A1)--V 0.489863 0.663483 + 19 (B2)--V 0.515457 0.583813 + 20 (B1)--V 0.517682 0.669457 + 21 (A1)--V 0.540544 0.829741 + 22 (A1)--V 0.607005 1.081355 + 23 (B2)--V 0.636449 0.797979 + 24 (A2)--V 0.642865 0.715913 + 25 (A1)--V 0.855001 1.829155 + 26 (B1)--V 0.857327 1.964334 + 27 (B2)--V 0.972258 2.177753 + 28 (A1)--V 1.080724 1.995283 + 29 (B2)--V 1.415918 2.060791 + 30 (A2)--V 1.513194 2.013106 + 31 (B1)--V 1.585785 2.135315 + 32 (A1)--V 1.610775 2.143909 + 33 (A1)--V 1.677839 2.294223 + 34 (B2)--V 1.763609 2.289399 + 35 (A1)--V 1.994645 2.584811 + 36 (B1)--V 2.003611 2.495092 + 37 (B2)--V 2.299855 3.042974 + 38 (A2)--V 2.312554 2.766510 + 39 (A1)--V 2.367407 3.109649 + 40 (B2)--V 2.822345 4.440330 + 41 (A1)--V 3.018613 4.257728 + Total kinetic energy from orbitals= 4.123938112663D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.38760 217.86915 77.74113 72.67333 + 2 H(1) 0.01179 26.34870 9.40187 8.78898 + 3 H(1) 0.01179 26.34870 9.40187 8.78898 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.671162 -1.051853 0.380691 + 2 Atom -0.051798 0.093043 -0.041245 + 3 Atom -0.051798 0.093043 -0.041245 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 -0.079381 + 3 Atom 0.000000 0.000000 0.079381 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -1.0519 -141.149 -50.365 -47.082 0.0000 1.0000 0.0000 + 1 C(13) Bbb 0.3807 51.085 18.228 17.040 0.0000 0.0000 1.0000 + Bcc 0.6712 90.063 32.137 30.042 1.0000 0.0000 0.0000 + + Baa -0.0781 -41.654 -14.863 -13.894 0.0000 0.4208 0.9071 + 2 H(1) Bbb -0.0518 -27.637 -9.862 -9.219 1.0000 0.0000 0.0000 + Bcc 0.1299 69.292 24.725 23.113 0.0000 0.9071 -0.4208 + + Baa -0.0781 -41.654 -14.863 -13.894 0.0000 -0.4208 0.9071 + 3 H(1) Bbb -0.0518 -27.637 -9.862 -9.219 1.0000 0.0000 0.0000 + Bcc 0.1299 69.292 24.725 23.113 0.0000 0.9071 0.4208 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 18:17:26 2019, MaxMem= 13421772800 cpu: 6.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\C1H2(3)\LOOS\04-Apr-2 + 019\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,3\C\H,1,1.0809 + 7342\H,1,1.08097342,2,133.83742404\\Version=ES64L-G09RevD.01\State=3-B + 1\HF=-38.9228832\MP2=-39.0247545\MP3=-39.0423574\PUHF=-38.9228832\PMP2 + -0=-39.0247545\MP4SDQ=-39.0450333\CCSD=-39.0457687\CCSD(T)=-39.048075\ + RMSD=7.197e-09\PG=C02V [C2(C1),SGV(H2)]\\@ + + + WHEN ALL ELSE FAILS, LOOK AT THE SCHRODINGER EQUATION. + -- RUSSELL T. PACK, APRIL 1978 + Job cpu time: 0 days 0 hours 18 minutes 57.6 seconds. + File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 18:17:26 2019. diff --git a/G09/Large_core/Molecules/avdz/CH3.out b/G09/Large_core/Molecules/avdz/CH3.out new file mode 100644 index 0000000..4004a11 --- /dev/null +++ b/G09/Large_core/Molecules/avdz/CH3.out @@ -0,0 +1,2278 @@ + Entering Gaussian System, Link 0=g09 + Input=CH3.inp + Output=CH3.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-100250.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 100251. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 18:17:26 2019, MaxMem= 13421772800 cpu: 1.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + C + H 1 CH + H 1 CH 2 120. + H 1 CH 2 120. 3 180. 0 + Variables: + CH 1.08131 + + NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 + IAtWgt= 12 1 1 1 + AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 + NucSpn= 0 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Thu Apr 4 18:17:26 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.081308 + 3 1 0 0.936440 0.000000 -0.540654 + 4 1 0 -0.936440 0.000000 -0.540654 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 + 1 C 0.000000 + 2 H 1.081308 0.000000 + 3 H 1.081308 1.872881 0.000000 + 4 H 1.081308 1.872881 1.872881 0.000000 + Stoichiometry CH3(2) + Framework group D3H[O(C),3C2(H)] + Deg. of freedom 1 + Full point group D3H NOp 12 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 1.081308 0.000000 + 3 1 0 0.936440 -0.540654 0.000000 + 4 1 0 -0.936440 -0.540654 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 285.9181841 285.9181841 142.9590920 + Leave Link 202 at Thu Apr 4 18:17:26 2019, MaxMem= 13421772800 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 46 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.4690000000D-01 0.1000000000D+01 + Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 + 0.4041000000D-01 0.1000000000D+01 + Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.5500000000D+00 0.1000000000D+01 + Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000 + 0.1510000000D+00 0.1000000000D+01 + Atom H2 Shell 10 S 3 bf 24 - 24 0.000000000000 2.043376419935 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 11 S 1 bf 25 - 25 0.000000000000 2.043376419935 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 12 S 1 bf 26 - 26 0.000000000000 2.043376419935 0.000000000000 + 0.2974000000D-01 0.1000000000D+01 + Atom H2 Shell 13 P 1 bf 27 - 29 0.000000000000 2.043376419935 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + Atom H2 Shell 14 P 1 bf 30 - 32 0.000000000000 2.043376419935 0.000000000000 + 0.1410000000D+00 0.1000000000D+01 + Atom H3 Shell 15 S 3 bf 33 - 33 1.769615889158 -1.021688209968 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 16 S 1 bf 34 - 34 1.769615889158 -1.021688209968 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 17 S 1 bf 35 - 35 1.769615889158 -1.021688209968 0.000000000000 + 0.2974000000D-01 0.1000000000D+01 + Atom H3 Shell 18 P 1 bf 36 - 38 1.769615889158 -1.021688209968 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 19 P 1 bf 39 - 41 1.769615889158 -1.021688209968 0.000000000000 + 0.1410000000D+00 0.1000000000D+01 + Atom H4 Shell 20 S 3 bf 42 - 42 -1.769615889158 -1.021688209968 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 21 S 1 bf 43 - 43 -1.769615889158 -1.021688209968 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 22 S 1 bf 44 - 44 -1.769615889158 -1.021688209968 0.000000000000 + 0.2974000000D-01 0.1000000000D+01 + Atom H4 Shell 23 P 1 bf 45 - 47 -1.769615889158 -1.021688209968 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 24 P 1 bf 48 - 50 -1.769615889158 -1.021688209968 0.000000000000 + 0.1410000000D+00 0.1000000000D+01 + There are 25 symmetry adapted cartesian basis functions of A1 symmetry. + There are 4 symmetry adapted cartesian basis functions of A2 symmetry. + There are 14 symmetry adapted cartesian basis functions of B1 symmetry. + There are 9 symmetry adapted cartesian basis functions of B2 symmetry. + There are 23 symmetry adapted basis functions of A1 symmetry. + There are 4 symmetry adapted basis functions of A2 symmetry. + There are 14 symmetry adapted basis functions of B1 symmetry. + There are 9 symmetry adapted basis functions of B2 symmetry. + 50 basis functions, 76 primitive gaussians, 52 cartesian basis functions + 5 alpha electrons 4 beta electrons + nuclear repulsion energy 9.6565912257 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 18:17:26 2019, MaxMem= 13421772800 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 50 RedAO= T EigKep= 1.01D-03 NBF= 23 4 14 9 + NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 23 4 14 9 + Leave Link 302 at Thu Apr 4 18:17:26 2019, MaxMem= 13421772800 cpu: 3.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 18:17:27 2019, MaxMem= 13421772800 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.97D-02 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -39.6280298327329 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1') (A1') (E') (E') (A2") + Virtual (A1') (E') (E') (A2") (E') (E') (A1') (E') (E') + (A1') (E") (E") (E') (E') (A2") (A2') (A1') (A1') + (E') (E') (E") (E") (E') (E') (A1') (A2") (E') + (E') (E') (E') (E") (E") (A1') (A2') (A2") (E') + (E') (A1') (E") (E") (E') (E') (A1') (E') (E') + The electronic state of the initial guess is 2-A2". + Leave Link 401 at Thu Apr 4 18:17:27 2019, MaxMem= 13421772800 cpu: 3.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1688438. + IVT= 28630 IEndB= 28630 NGot= 13421772800 MDV= 13421303931 + LenX= 13421303931 LenY= 13421300786 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -39.5034702008599 + DIIS: error= 3.38D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -39.5034702008599 IErMin= 1 ErrMin= 3.38D-02 + ErrMax= 3.38D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-02 BMatP= 6.55D-02 + IDIUse=3 WtCom= 6.62D-01 WtEn= 3.38D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.099 Goal= None Shift= 0.000 + GapD= 0.099 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1. + Damping current iteration by 2.50D-01 + RMSDP=1.04D-02 MaxDP=1.71D-01 OVMax= 2.14D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -39.5186738663292 Delta-E= -0.015203665469 Rises=F Damp=T + DIIS: error= 2.02D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -39.5186738663292 IErMin= 2 ErrMin= 2.02D-02 + ErrMax= 2.02D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-02 BMatP= 6.55D-02 + IDIUse=3 WtCom= 7.98D-01 WtEn= 2.02D-01 + Coeff-Com: -0.120D+01 0.220D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.956D+00 0.196D+01 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=8.67D-03 MaxDP=1.77D-01 DE=-1.52D-02 OVMax= 3.64D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -39.5468525844702 Delta-E= -0.028178718141 Rises=F Damp=F + DIIS: error= 2.26D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -39.5468525844702 IErMin= 2 ErrMin= 2.02D-02 + ErrMax= 2.26D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-03 BMatP= 2.84D-02 + IDIUse=3 WtCom= 7.74D-01 WtEn= 2.26D-01 + Coeff-Com: -0.589D+00 0.905D+00 0.684D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.456D+00 0.701D+00 0.755D+00 + Gap= 0.122 Goal= None Shift= 0.000 + RMSDP=4.46D-03 MaxDP=1.63D-01 DE=-2.82D-02 OVMax= 2.00D-01 + + Cycle 4 Pass 1 IDiag 1: + E= -39.5612976512801 Delta-E= -0.014445066810 Rises=F Damp=F + DIIS: error= 4.97D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -39.5612976512801 IErMin= 4 ErrMin= 4.97D-03 + ErrMax= 4.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-04 BMatP= 4.64D-03 + IDIUse=3 WtCom= 9.50D-01 WtEn= 4.97D-02 + Coeff-Com: -0.167D+00 0.228D+00 0.920D-01 0.847D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.159D+00 0.216D+00 0.875D-01 0.855D+00 + Gap= 0.116 Goal= None Shift= 0.000 + RMSDP=4.68D-04 MaxDP=9.98D-03 DE=-1.44D-02 OVMax= 1.32D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -39.5614456471473 Delta-E= -0.000147995867 Rises=F Damp=F + DIIS: error= 3.52D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -39.5614456471473 IErMin= 5 ErrMin= 3.52D-03 + ErrMax= 3.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-05 BMatP= 1.83D-04 + IDIUse=3 WtCom= 9.65D-01 WtEn= 3.52D-02 + Coeff-Com: -0.653D-01 0.959D-01-0.500D-01-0.275D+00 0.129D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.630D-01 0.925D-01-0.482D-01-0.265D+00 0.128D+01 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=2.61D-04 MaxDP=8.41D-03 DE=-1.48D-04 OVMax= 1.37D-02 + + Cycle 6 Pass 1 IDiag 1: + E= -39.5615999832043 Delta-E= -0.000154336057 Rises=F Damp=F + DIIS: error= 1.61D-03 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -39.5615999832043 IErMin= 6 ErrMin= 1.61D-03 + ErrMax= 1.61D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-05 BMatP= 6.40D-05 + IDIUse=3 WtCom= 9.84D-01 WtEn= 1.61D-02 + Coeff-Com: -0.125D-01 0.213D-01-0.237D-02-0.724D-01-0.471D+00 0.154D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.123D-01 0.209D-01-0.233D-02-0.713D-01-0.463D+00 0.153D+01 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.51D-04 MaxDP=5.13D-03 DE=-1.54D-04 OVMax= 8.72D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -39.5616383346618 Delta-E= -0.000038351457 Rises=F Damp=F + DIIS: error= 3.96D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -39.5616383346618 IErMin= 7 ErrMin= 3.96D-04 + ErrMax= 3.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.02D-07 BMatP= 1.28D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.96D-03 + Coeff-Com: -0.429D-02 0.506D-02 0.141D-02 0.237D-01 0.924D-01-0.570D+00 + Coeff-Com: 0.145D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: -0.428D-02 0.504D-02 0.140D-02 0.236D-01 0.921D-01-0.568D+00 + Coeff: 0.145D+01 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=4.53D-05 MaxDP=1.36D-03 DE=-3.84D-05 OVMax= 2.30D-03 + + Cycle 8 Pass 1 IDiag 1: + E= -39.5616407814671 Delta-E= -0.000002446805 Rises=F Damp=F + DIIS: error= 8.17D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -39.5616407814671 IErMin= 8 ErrMin= 8.17D-05 + ErrMax= 8.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-08 BMatP= 8.02D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.720D-03 0.110D-02-0.955D-03-0.511D-02-0.163D-02 0.684D-01 + Coeff-Com: -0.360D+00 0.130D+01 + Coeff: -0.720D-03 0.110D-02-0.955D-03-0.511D-02-0.163D-02 0.684D-01 + Coeff: -0.360D+00 0.130D+01 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=8.05D-06 MaxDP=2.51D-04 DE=-2.45D-06 OVMax= 4.49D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -39.5616408826853 Delta-E= -0.000000101218 Rises=F Damp=F + DIIS: error= 1.84D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -39.5616408826853 IErMin= 9 ErrMin= 1.84D-05 + ErrMax= 1.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-09 BMatP= 3.50D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.249D-03-0.321D-03 0.105D-04 0.942D-03-0.772D-03-0.157D-01 + Coeff-Com: 0.432D-01-0.304D+00 0.128D+01 + Coeff: 0.249D-03-0.321D-03 0.105D-04 0.942D-03-0.772D-03-0.157D-01 + Coeff: 0.432D-01-0.304D+00 0.128D+01 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=3.28D-06 MaxDP=1.06D-04 DE=-1.01D-07 OVMax= 1.82D-04 + + Cycle 10 Pass 1 IDiag 1: + E= -39.5616408884282 Delta-E= -0.000000005743 Rises=F Damp=F + DIIS: error= 5.00D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -39.5616408884282 IErMin=10 ErrMin= 5.00D-06 + ErrMax= 5.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-10 BMatP= 1.77D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.145D-04 0.136D-04 0.458D-04-0.123D-03 0.450D-03 0.346D-02 + Coeff-Com: -0.536D-02 0.672D-01-0.249D+00 0.118D+01 + Coeff: -0.145D-04 0.136D-04 0.458D-04-0.123D-03 0.450D-03 0.346D-02 + Coeff: -0.536D-02 0.672D-01-0.249D+00 0.118D+01 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=6.72D-07 MaxDP=2.21D-05 DE=-5.74D-09 OVMax= 3.77D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -39.5616408888389 Delta-E= -0.000000000411 Rises=F Damp=F + DIIS: error= 7.98D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -39.5616408888389 IErMin=11 ErrMin= 7.98D-08 + ErrMax= 7.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-13 BMatP= 1.27D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.193D-05 0.206D-05 0.301D-05 0.194D-05-0.673D-04 0.846D-04 + Coeff-Com: 0.113D-02-0.600D-02 0.110D-01 0.304D-01 0.963D+00 + Coeff: -0.193D-05 0.206D-05 0.301D-05 0.194D-05-0.673D-04 0.846D-04 + Coeff: 0.113D-02-0.600D-02 0.110D-01 0.304D-01 0.963D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.55D-08 MaxDP=2.09D-07 DE=-4.11D-10 OVMax= 1.81D-07 + + Cycle 12 Pass 1 IDiag 1: + E= -39.5616408888390 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 3.03D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -39.5616408888390 IErMin=12 ErrMin= 3.03D-08 + ErrMax= 3.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-15 BMatP= 1.78D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.333D-06 0.478D-06-0.383D-06-0.199D-05 0.203D-04 0.217D-04 + Coeff-Com: -0.294D-03 0.216D-02-0.654D-02 0.740D-02-0.254D+00 0.125D+01 + Coeff: -0.333D-06 0.478D-06-0.383D-06-0.199D-05 0.203D-04 0.217D-04 + Coeff: -0.294D-03 0.216D-02-0.654D-02 0.740D-02-0.254D+00 0.125D+01 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=3.14D-09 MaxDP=1.06D-07 DE=-6.39D-14 OVMax= 1.67D-07 + + SCF Done: E(ROHF) = -39.5616408888 A.U. after 12 cycles + NFock= 12 Conv=0.31D-08 -V/T= 2.0019 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 3.948602555422D+01 PE=-1.109855831513D+02 EE= 2.228132548257D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Thu Apr 4 18:17:27 2019, MaxMem= 13421772800 cpu: 11.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 12 NOp2=4 NOpUse= 12 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 2.97D-02 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.00D-04 + Largest core mixing into a valence orbital is 2.71D-05 + Largest valence mixing into a core orbital is 1.21D-04 + Largest core mixing into a valence orbital is 4.80D-05 + Range of M.O.s used for correlation: 2 50 + NBasis= 50 NAE= 5 NBE= 4 NFC= 1 NFV= 0 + NROrb= 49 NOA= 4 NOB= 3 NVA= 45 NVB= 46 + + **** Warning!!: The largest alpha MO coefficient is 0.14528615D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.13699968D+02 + + Singles contribution to E2= -0.2405339951D-02 + Leave Link 801 at Thu Apr 4 18:17:28 2019, MaxMem= 13421772800 cpu: 4.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 13421554009 + LASXX= 57272 LTotXX= 57272 LenRXX= 119506 + LTotAB= 62234 MaxLAS= 205408 LenRXY= 0 + NonZer= 176778 LenScr= 720896 LnRSAI= 205408 + LnScr1= 720896 LExtra= 0 Total= 1766706 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 3 LenV= 13421554009 + LASXX= 45248 LTotXX= 45248 LenRXX= 86835 + LTotAB= 41587 MaxLAS= 154056 LenRXY= 0 + NonZer= 132083 LenScr= 720896 LnRSAI= 154056 + LnScr1= 720896 LExtra= 0 Total= 1682683 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7216422976D-02 E2= -0.1897177102D-01 + alpha-beta T2 = 0.3668623256D-01 E2= -0.1083286200D+00 + beta-beta T2 = 0.2483177328D-02 E2= -0.7008723005D-02 + ANorm= 0.1023670260D+01 + E2 = -0.1367144540D+00 EUMP2 = -0.39698355342821D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.39561640889D+02 E(PMP2)= -0.39698355343D+02 + Leave Link 804 at Thu Apr 4 18:17:28 2019, MaxMem= 13421772800 cpu: 4.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1639028. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + MP4(R+Q)= 0.22145321D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.0050528D-02 conv= 1.00D-05. + RLE energy= -0.1343501666 + E3= -0.19736332D-01 EROMP3= -0.39718091675D+02 + E4(SDQ)= -0.24866059D-02 ROMP4(SDQ)= -0.39720578281D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.13430682 E(Corr)= -39.695947704 + NORM(A)= 0.10227405D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.5820330D-01 conv= 1.00D-05. + RLE energy= -0.1376211067 + DE(Corr)= -0.15371499 E(CORR)= -39.715355883 Delta=-1.94D-02 + NORM(A)= 0.10239018D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.3899024D-01 conv= 1.00D-05. + RLE energy= -0.1490433042 + DE(Corr)= -0.15439171 E(CORR)= -39.716032596 Delta=-6.77D-04 + NORM(A)= 0.10286197D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 6.7690254D-02 conv= 1.00D-05. + RLE energy= -0.1636620399 + DE(Corr)= -0.15698494 E(CORR)= -39.718625829 Delta=-2.59D-03 + NORM(A)= 0.10360438D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 2.7189699D-02 conv= 1.00D-05. + RLE energy= -0.1598131610 + DE(Corr)= -0.16035659 E(CORR)= -39.721997474 Delta=-3.37D-03 + NORM(A)= 0.10340428D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 2.8438681D-03 conv= 1.00D-05. + RLE energy= -0.1594331064 + DE(Corr)= -0.15951126 E(CORR)= -39.721152146 Delta= 8.45D-04 + NORM(A)= 0.10338585D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 4.6592822D-04 conv= 1.00D-05. + RLE energy= -0.1594375126 + DE(Corr)= -0.15943238 E(CORR)= -39.721073267 Delta= 7.89D-05 + NORM(A)= 0.10338616D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.2605132D-04 conv= 1.00D-05. + RLE energy= -0.1594319387 + DE(Corr)= -0.15943355 E(CORR)= -39.721074435 Delta=-1.17D-06 + NORM(A)= 0.10338577D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 4.2454339D-05 conv= 1.00D-05. + RLE energy= -0.1594319750 + DE(Corr)= -0.15943195 E(CORR)= -39.721072843 Delta= 1.59D-06 + NORM(A)= 0.10338575D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.5587202D-05 conv= 1.00D-05. + RLE energy= -0.1594320099 + DE(Corr)= -0.15943201 E(CORR)= -39.721072898 Delta=-5.54D-08 + NORM(A)= 0.10338576D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 6.6602831D-06 conv= 1.00D-05. + RLE energy= -0.1594321117 + DE(Corr)= -0.15943205 E(CORR)= -39.721072935 Delta=-3.71D-08 + NORM(A)= 0.10338577D+01 + CI/CC converged in 11 iterations to DelEn=-3.71D-08 Conv= 1.00D-07 ErrA1= 6.66D-06 Conv= 1.00D-05 + Largest amplitude= 3.08D-02 + Time for triples= 1512.64 seconds. + T4(CCSD)= -0.33765430D-02 + T5(CCSD)= 0.37065075D-04 + CCSD(T)= -0.39724412413D+02 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 18:18:41 2019, MaxMem= 13421772800 cpu: 1682.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1') (A1') (E') (E') (A2") + Virtual (A1') (E') (E') (A2") (E') (E') (A1') (E') (E') + (A1') (E") (E") (E') (E') (A2") (A2') (A1') (E') + (E') (A1') (E") (E") (E') (E') (A2") (A1') (E') + (E') (E') (E') (E") (E") (A1') (A2') (A2") (E') + (E') (A1') (E") (E") (E') (E') (A1') (E') (E') + The electronic state is 2-A2". + Alpha occ. eigenvalues -- -11.24251 -0.94145 -0.58340 -0.58340 -0.37366 + Alpha virt. eigenvalues -- 0.03745 0.05995 0.05995 0.11692 0.15074 + Alpha virt. eigenvalues -- 0.15074 0.17398 0.28474 0.28474 0.28652 + Alpha virt. eigenvalues -- 0.36132 0.36132 0.44473 0.44473 0.48526 + Alpha virt. eigenvalues -- 0.50911 0.53774 0.56651 0.56834 0.56834 + Alpha virt. eigenvalues -- 0.62335 0.62335 0.66236 0.66236 0.90968 + Alpha virt. eigenvalues -- 0.92949 1.12128 1.12128 1.45236 1.45236 + Alpha virt. eigenvalues -- 1.51819 1.51819 1.74618 1.83246 1.96648 + Alpha virt. eigenvalues -- 1.98055 1.98055 2.10585 2.27235 2.27235 + Alpha virt. eigenvalues -- 2.48420 2.48420 2.82594 3.01096 3.01096 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1')--O (A1')--O (E')--O (E')--O (A2")--O + Eigenvalues -- -11.24251 -0.94145 -0.58340 -0.58340 -0.37366 + 1 1 C 1S 0.99767 -0.18970 0.00000 0.00000 0.00000 + 2 2S 0.02025 0.38306 0.00000 0.00000 0.00000 + 3 3S -0.02837 0.21566 0.00000 0.00000 0.00000 + 4 4S -0.00803 -0.01687 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.43196 0.00000 + 6 5PY 0.00000 0.00000 0.43196 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.59604 + 8 6PX 0.00000 0.00000 0.00000 0.10127 0.00000 + 9 6PY 0.00000 0.00000 0.10127 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.48328 + 11 7PX 0.00000 0.00000 0.00000 -0.00483 0.00000 + 12 7PY 0.00000 0.00000 -0.00483 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.06609 + 14 8D 0 -0.00071 -0.00425 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 -0.02692 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 -0.02692 0.00000 + 19 9D 0 0.00161 0.00776 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.05767 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.05767 0.00000 + 24 2 H 1S 0.00023 0.20840 0.38442 0.00000 0.00000 + 25 2S 0.00941 0.05378 0.29910 0.00000 0.00000 + 26 3S 0.00098 0.00444 0.01030 0.00000 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.01198 0.00000 + 28 4PY 0.00043 -0.02816 -0.02044 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 0.00000 0.00000 0.02041 + 30 5PX 0.00000 0.00000 0.00000 -0.03269 0.00000 + 31 5PY -0.00282 -0.01218 -0.04829 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00407 + 33 3 H 1S 0.00023 0.20840 -0.19221 0.33292 0.00000 + 34 2S 0.00941 0.05378 -0.14955 0.25903 0.00000 + 35 3S 0.00098 0.00444 -0.00515 0.00892 0.00000 + 36 4PX 0.00037 -0.02438 0.01404 -0.01234 0.00000 + 37 4PY -0.00022 0.01408 0.00388 0.01404 0.00000 + 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.02041 + 39 5PX -0.00244 -0.01055 0.00676 -0.04439 0.00000 + 40 5PY 0.00141 0.00609 -0.03659 0.00676 0.00000 + 41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00407 + 42 4 H 1S 0.00023 0.20840 -0.19221 -0.33292 0.00000 + 43 2S 0.00941 0.05378 -0.14955 -0.25903 0.00000 + 44 3S 0.00098 0.00444 -0.00515 -0.00892 0.00000 + 45 4PX -0.00037 0.02438 -0.01404 -0.01234 0.00000 + 46 4PY -0.00022 0.01408 0.00388 -0.01404 0.00000 + 47 4PZ 0.00000 0.00000 0.00000 0.00000 0.02041 + 48 5PX 0.00244 0.01055 -0.00676 -0.04439 0.00000 + 49 5PY 0.00141 0.00609 -0.03659 -0.00676 0.00000 + 50 5PZ 0.00000 0.00000 0.00000 0.00000 0.00407 + 6 7 8 9 10 + (A1')--V (E')--V (E')--V (A2")--V (E')--V + Eigenvalues -- 0.03745 0.05995 0.05995 0.11692 0.15074 + 1 1 C 1S -0.03808 0.00000 0.00000 0.00000 0.00000 + 2 2S 0.03390 0.00000 0.00000 0.00000 0.00000 + 3 3S 0.98455 0.00000 0.00000 0.00000 0.00000 + 4 4S 3.19224 0.00000 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 -0.06647 0.00000 0.00000 + 6 5PY 0.00000 -0.06647 0.00000 0.00000 0.09400 + 7 5PZ 0.00000 0.00000 0.00000 -0.16056 0.00000 + 8 6PX 0.00000 0.00000 -0.33783 0.00000 0.00000 + 9 6PY 0.00000 -0.33783 0.00000 0.00000 -1.66290 + 10 6PZ 0.00000 0.00000 0.00000 -0.17454 0.00000 + 11 7PX 0.00000 0.00000 -1.72522 0.00000 0.00000 + 12 7PY 0.00000 -1.72522 0.00000 0.00000 -4.26970 + 13 7PZ 0.00000 0.00000 0.00000 1.27406 0.00000 + 14 8D 0 0.00311 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00822 0.00000 0.00000 -0.00824 + 18 8D-2 0.00000 0.00000 0.00822 0.00000 0.00000 + 19 9D 0 -0.09158 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 -0.09695 0.00000 0.00000 0.34238 + 23 9D-2 0.00000 0.00000 -0.09695 0.00000 0.00000 + 24 2 H 1S 0.00150 -0.03015 0.00000 0.00000 0.10927 + 25 2S -0.61234 0.36026 0.00000 0.00000 3.58120 + 26 3S -1.12464 4.83957 0.00000 0.00000 5.66228 + 27 4PX 0.00000 0.00000 -0.00432 0.00000 0.00000 + 28 4PY -0.00410 0.00426 0.00000 0.00000 -0.02088 + 29 4PZ 0.00000 0.00000 0.00000 0.00902 0.00000 + 30 5PX 0.00000 0.00000 0.18450 0.00000 0.00000 + 31 5PY 0.14726 -0.16185 0.00000 0.00000 -0.80990 + 32 5PZ 0.00000 0.00000 0.00000 -0.16820 0.00000 + 33 3 H 1S 0.00150 0.01508 -0.02611 0.00000 -0.05464 + 34 2S -0.61234 -0.18013 0.31199 0.00000 -1.79060 + 35 3S -1.12464 -2.41979 4.19119 0.00000 -2.83114 + 36 4PX -0.00355 -0.00371 0.00211 0.00000 0.00424 + 37 4PY 0.00205 -0.00217 -0.00371 0.00000 -0.01353 + 38 4PZ 0.00000 0.00000 0.00000 0.00902 0.00000 + 39 5PX 0.12753 0.14998 -0.07526 0.00000 0.38971 + 40 5PY 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20 9D+1 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 -0.02607 -0.01304 -0.01304 0.00000 + 23 9D-2 -0.02607 -0.01304 -0.01304 0.00000 + 24 2 H 1S 0.75549 0.37775 0.37775 0.00000 + 25 2S 0.33770 0.16885 0.16885 0.00000 + 26 3S 0.00638 0.00319 0.00319 0.00000 + 27 4PX 0.00456 0.00228 0.00228 0.00000 + 28 4PY 0.02181 0.01091 0.01091 0.00000 + 29 4PZ 0.00630 0.00630 0.00000 0.00630 + 30 5PX -0.03019 -0.01509 -0.01509 0.00000 + 31 5PY -0.00909 -0.00455 -0.00455 0.00000 + 32 5PZ 0.00244 0.00244 0.00000 0.00244 + 33 3 H 1S 0.75549 0.37775 0.37775 0.00000 + 34 2S 0.33770 0.16885 0.16885 0.00000 + 35 3S 0.00638 0.00319 0.00319 0.00000 + 36 4PX 0.01750 0.00875 0.00875 0.00000 + 37 4PY 0.00887 0.00444 0.00444 0.00000 + 38 4PZ 0.00630 0.00630 0.00000 0.00630 + 39 5PX -0.01437 -0.00718 -0.00718 0.00000 + 40 5PY -0.02491 -0.01246 -0.01246 0.00000 + 41 5PZ 0.00244 0.00244 0.00000 0.00244 + 42 4 H 1S 0.75549 0.37775 0.37775 0.00000 + 43 2S 0.33770 0.16885 0.16885 0.00000 + 44 3S 0.00638 0.00319 0.00319 0.00000 + 45 4PX 0.01750 0.00875 0.00875 0.00000 + 46 4PY 0.00887 0.00444 0.00444 0.00000 + 47 4PZ 0.00630 0.00630 0.00000 0.00630 + 48 5PX -0.01437 -0.00718 -0.00718 0.00000 + 49 5PY -0.02491 -0.01246 -0.01246 0.00000 + 50 5PZ 0.00244 0.00244 0.00000 0.00244 + Condensed to atoms (all electrons): + 1 2 3 4 + 1 C 4.526414 0.395801 0.395801 0.395801 + 2 H 0.395801 0.940687 -0.120547 -0.120547 + 3 H 0.395801 -0.120547 0.940687 -0.120547 + 4 H 0.395801 -0.120547 -0.120547 0.940687 + Atomic-Atomic Spin Densities. + 1 2 3 4 + 1 C 0.949270 0.008171 0.008171 0.008171 + 2 H 0.008171 0.000511 0.000029 0.000029 + 3 H 0.008171 0.000029 0.000511 0.000029 + 4 H 0.008171 0.000029 0.000029 0.000511 + Mulliken charges and spin densities: + 1 2 + 1 C 0.286182 0.973782 + 2 H -0.095394 0.008739 + 3 H -0.095394 0.008739 + 4 H -0.095394 0.008739 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 1.000000 + Electronic spatial extent (au): = 30.0957 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -7.2408 YY= -7.2408 ZZ= -9.1501 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.6364 YY= 0.6364 ZZ= -1.2728 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.9322 ZZZ= 0.0000 XYY= 0.0000 + XXY= -0.9322 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -14.7332 YYYY= -14.7332 ZZZZ= -11.9217 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -4.9111 XXZZ= -4.8734 YYZZ= -4.8734 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 9.656591225709D+00 E-N=-1.109855828525D+02 KE= 3.948602555422D+01 + Symmetry A1 KE= 3.649639507826D+01 + Symmetry A2 KE= 2.235155163737D-21 + Symmetry B1 KE= 1.912298022999D+00 + Symmetry B2 KE= 1.077332452961D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1')--O -11.242514 16.032107 + 2 (A1')--O -0.941447 1.259942 + 3 (E')--O -0.583405 0.956149 + 4 (E')--O -0.583405 0.956149 + 5 (A2")--O -0.373660 1.077332 + 6 (A1')--V 0.037448 0.079843 + 7 (E')--V 0.059953 0.077550 + 8 (E')--V 0.059953 0.077550 + 9 (A2")--V 0.116924 0.195780 + 10 (E')--V 0.150744 0.184973 + 11 (E')--V 0.150744 0.184973 + 12 (A1')--V 0.173976 0.307243 + 13 (E')--V 0.284736 0.523828 + 14 (E')--V 0.284736 0.523828 + 15 (A1')--V 0.286523 0.627407 + 16 (E")--V 0.361315 0.434269 + 17 (E")--V 0.361315 0.434269 + 18 (E')--V 0.444734 0.604409 + 19 (E')--V 0.444734 0.604409 + 20 (A2")--V 0.485264 0.684391 + 21 (A2')--V 0.509106 0.547491 + 22 (A1')--V 0.537745 0.831348 + 23 (E')--V 0.566515 0.638696 + 24 (E')--V 0.568341 0.638696 + 25 (A1')--V 0.568341 0.798658 + 26 (E")--V 0.623353 0.684007 + 27 (E")--V 0.623353 0.684007 + 28 (E')--V 0.662361 1.082682 + 29 (E')--V 0.662361 1.082682 + 30 (A2")--V 0.909684 2.016143 + 31 (A1')--V 0.929494 1.939289 + 32 (E')--V 1.121282 2.172777 + 33 (E')--V 1.121282 2.172777 + 34 (E')--V 1.452360 2.059105 + 35 (E')--V 1.452360 2.059105 + 36 (E")--V 1.518195 2.008526 + 37 (E")--V 1.518195 2.008526 + 38 (A1')--V 1.746180 2.349648 + 39 (A2')--V 1.832458 2.200256 + 40 (A2")--V 1.966484 2.456293 + 41 (E')--V 1.980548 2.518452 + 42 (E')--V 1.980548 2.518452 + 43 (A1')--V 2.105849 2.798249 + 44 (E")--V 2.272354 2.706061 + 45 (E")--V 2.272354 2.706061 + 46 (E')--V 2.484197 3.327113 + 47 (E')--V 2.484197 3.327113 + 48 (A1')--V 2.825940 4.036723 + 49 (E')--V 3.010955 4.397409 + 50 (E')--V 3.010955 4.397409 + Total kinetic energy from orbitals= 4.056335800718D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.533171 -0.533171 1.066342 + 2 Atom -0.064845 0.061200 0.003646 + 3 Atom 0.029688 -0.033334 0.003646 + 4 Atom 0.029688 -0.033334 0.003646 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom -0.054579 0.000000 0.000000 + 4 Atom 0.054579 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.5332 -71.546 -25.530 -23.865 1.0000 0.0000 0.0000 + 1 C(13) Bbb -0.5332 -71.546 -25.530 -23.865 0.0000 1.0000 0.0000 + Bcc 1.0663 143.093 51.059 47.731 0.0000 0.0000 1.0000 + + Baa -0.0648 -34.598 -12.346 -11.541 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0036 1.945 0.694 0.649 0.0000 0.0000 1.0000 + Bcc 0.0612 32.653 11.651 10.892 0.0000 1.0000 0.0000 + + Baa -0.0648 -34.598 -12.346 -11.541 0.5000 0.8660 0.0000 + 3 H(1) Bbb 0.0036 1.945 0.694 0.649 0.0000 0.0000 1.0000 + Bcc 0.0612 32.653 11.651 10.892 0.8660 -0.5000 0.0000 + + Baa -0.0648 -34.598 -12.346 -11.541 -0.5000 0.8660 0.0000 + 4 H(1) Bbb 0.0036 1.945 0.694 0.649 0.0000 0.0000 1.0000 + Bcc 0.0612 32.653 11.651 10.892 0.8660 0.5000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 18:18:41 2019, MaxMem= 13421772800 cpu: 6.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\C1H3(2)\LOOS\04-Apr-2 + 019\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,2\C\H,1,1.0813 + 0823\H,1,1.08130823,2,120.\H,1,1.08130823,2,120.,3,180.,0\\Version=ES6 + 4L-G09RevD.01\State=2-A2"\HF=-39.5616409\MP2=-39.6983553\MP3=-39.71809 + 17\PUHF=-39.5616409\PMP2-0=-39.6983553\MP4SDQ=-39.7205783\CCSD=-39.721 + 0729\CCSD(T)=-39.7244124\RMSD=3.140e-09\PG=D03H [O(C1),3C2(H1)]\\@ + + + IF IT'S NOT TRUE, IT'S WELL INVENTED -- DANTE + Job cpu time: 0 days 0 hours 28 minutes 48.3 seconds. + File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 18:18:41 2019. diff --git a/G09/Large_core/Molecules/avdz/CH3Cl.out b/G09/Large_core/Molecules/avdz/CH3Cl.out new file mode 100644 index 0000000..ef33059 --- /dev/null +++ b/G09/Large_core/Molecules/avdz/CH3Cl.out @@ -0,0 +1,4233 @@ + Entering Gaussian System, Link 0=g09 + Input=CH3Cl.inp + Output=CH3Cl.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-100554.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 100555. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 18:18:41 2019, MaxMem= 13421772800 cpu: 1.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + Cl 1 CCl + H 1 CH 2 HCCl + H 1 CH 2 HCCl 3 120. 0 + H 1 CH 2 HCCl 3 240. 0 + Variables: + CCl 1.79886 + CH 1.08881 + HCCl 108.3078 + + NAtoms= 5 NQM= 5 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 + IAtWgt= 12 35 1 1 1 + AtmWgt= 12.0000000 34.9688527 1.0078250 1.0078250 1.0078250 + NucSpn= 0 3 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 -8.1650000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.8218740 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 17.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Thu Apr 4 18:18:41 2019, MaxMem= 13421772800 cpu: 1.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 17 0 0.000000 0.000000 1.798856 + 3 1 0 1.033698 0.000000 -0.342019 + 4 1 0 -0.516849 -0.895209 -0.342019 + 5 1 0 -0.516849 0.895209 -0.342019 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 Cl 1.798856 0.000000 + 3 H 1.088811 2.377369 0.000000 + 4 H 1.088811 2.377369 1.790418 0.000000 + 5 H 1.088811 2.377369 1.790418 1.790418 0.000000 + Stoichiometry CH3Cl + Framework group C3V[C3(CCl),3SGV(H)] + Deg. of freedom 3 + Full point group C3V NOp 6 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup CS NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 -1.136712 + 2 17 0 0.000000 0.000000 0.662145 + 3 1 0 0.000000 1.033698 -1.478731 + 4 1 0 0.895209 -0.516849 -1.478731 + 5 1 0 -0.895209 -0.516849 -1.478731 + --------------------------------------------------------------------- + Rotational constants (GHZ): 156.4310754 13.1080532 13.1080532 + Leave Link 202 at Thu Apr 4 18:18:41 2019, MaxMem= 13421772800 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 99 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -2.148073696472 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -2.148073696472 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -2.148073696472 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -2.148073696472 + 0.4690000000D-01 0.1000000000D+01 + Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -2.148073696472 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 -2.148073696472 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -2.148073696472 + 0.4041000000D-01 0.1000000000D+01 + Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -2.148073696472 + 0.5500000000D+00 0.1000000000D+01 + Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -2.148073696472 + 0.1510000000D+00 0.1000000000D+01 + Atom Cl2 Shell 10 S 9 bf 24 - 24 0.000000000000 0.000000000000 1.251272403095 + 0.1279000000D+06 0.2408031561D-03 + 0.1917000000D+05 0.1868281399D-02 + 0.4363000000D+04 0.9694154040D-02 + 0.1236000000D+04 0.3925828587D-01 + 0.4036000000D+03 0.1257356400D+00 + 0.1457000000D+03 0.2988351996D+00 + 0.5681000000D+02 0.4208754485D+00 + 0.2323000000D+02 0.2365405891D+00 + 0.6644000000D+01 0.2173229091D-01 + Atom Cl2 Shell 11 S 8 bf 25 - 25 0.000000000000 0.000000000000 1.251272403095 + 0.4363000000D+04 -0.5509651144D-04 + 0.1236000000D+04 -0.1827052095D-03 + 0.4036000000D+03 -0.3349963673D-02 + 0.1457000000D+03 -0.1551112657D-01 + 0.5681000000D+02 -0.8105480450D-01 + 0.2323000000D+02 -0.6242986825D-01 + 0.6644000000D+01 0.5017502668D+00 + 0.2575000000D+01 0.6035924775D+00 + Atom Cl2 Shell 12 S 8 bf 26 - 26 0.000000000000 0.000000000000 1.251272403095 + 0.4363000000D+04 -0.8775576945D-05 + 0.1236000000D+04 0.3255402581D-04 + 0.1457000000D+03 0.1779675118D-02 + 0.5681000000D+02 0.5055938978D-02 + 0.2323000000D+02 0.1351339040D-01 + 0.6644000000D+01 -0.1324943422D+00 + 0.2575000000D+01 -0.4360576759D+00 + 0.5371000000D+00 0.1237601371D+01 + Atom Cl2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 1.251272403095 + 0.1938000000D+00 0.1000000000D+01 + Atom Cl2 Shell 14 S 1 bf 28 - 28 0.000000000000 0.000000000000 1.251272403095 + 0.6080000000D-01 0.1000000000D+01 + Atom Cl2 Shell 15 P 6 bf 29 - 31 0.000000000000 0.000000000000 1.251272403095 + 0.4176000000D+03 0.5264464995D-02 + 0.9833000000D+02 0.3986808520D-01 + 0.3104000000D+02 0.1648068774D+00 + 0.1119000000D+02 0.3876806852D+00 + 0.4249000000D+01 0.4575650195D+00 + 0.1624000000D+01 0.1513597742D+00 + Atom Cl2 Shell 16 P 6 bf 32 - 34 0.000000000000 0.000000000000 1.251272403095 + 0.9833000000D+02 0.1400555738D-03 + 0.3104000000D+02 -0.3104349717D-02 + 0.1119000000D+02 -0.7983955198D-02 + 0.4249000000D+01 -0.4288879095D-01 + 0.1624000000D+01 0.1968140533D+00 + 0.5322000000D+00 0.8722929134D+00 + Atom Cl2 Shell 17 P 1 bf 35 - 37 0.000000000000 0.000000000000 1.251272403095 + 0.1620000000D+00 0.1000000000D+01 + Atom Cl2 Shell 18 P 1 bf 38 - 40 0.000000000000 0.000000000000 1.251272403095 + 0.4660000000D-01 0.1000000000D+01 + Atom Cl2 Shell 19 D 1 bf 41 - 45 0.000000000000 0.000000000000 1.251272403095 + 0.6000000000D+00 0.1000000000D+01 + Atom Cl2 Shell 20 D 1 bf 46 - 50 0.000000000000 0.000000000000 1.251272403095 + 0.1960000000D+00 0.1000000000D+01 + Atom H3 Shell 21 S 3 bf 51 - 51 0.000000000000 1.953407058067 -2.794396224594 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 22 S 1 bf 52 - 52 0.000000000000 1.953407058067 -2.794396224594 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 23 S 1 bf 53 - 53 0.000000000000 1.953407058067 -2.794396224594 + 0.2974000000D-01 0.1000000000D+01 + Atom H3 Shell 24 P 1 bf 54 - 56 0.000000000000 1.953407058067 -2.794396224594 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 25 P 1 bf 57 - 59 0.000000000000 1.953407058067 -2.794396224594 + 0.1410000000D+00 0.1000000000D+01 + Atom H4 Shell 26 S 3 bf 60 - 60 1.691700136218 -0.976703529034 -2.794396224594 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 27 S 1 bf 61 - 61 1.691700136218 -0.976703529034 -2.794396224594 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 28 S 1 bf 62 - 62 1.691700136218 -0.976703529034 -2.794396224594 + 0.2974000000D-01 0.1000000000D+01 + Atom H4 Shell 29 P 1 bf 63 - 65 1.691700136218 -0.976703529034 -2.794396224594 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 30 P 1 bf 66 - 68 1.691700136218 -0.976703529034 -2.794396224594 + 0.1410000000D+00 0.1000000000D+01 + Atom H5 Shell 31 S 3 bf 69 - 69 -1.691700136218 -0.976703529034 -2.794396224594 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H5 Shell 32 S 1 bf 70 - 70 -1.691700136218 -0.976703529034 -2.794396224594 + 0.1220000000D+00 0.1000000000D+01 + Atom H5 Shell 33 S 1 bf 71 - 71 -1.691700136218 -0.976703529034 -2.794396224594 + 0.2974000000D-01 0.1000000000D+01 + Atom H5 Shell 34 P 1 bf 72 - 74 -1.691700136218 -0.976703529034 -2.794396224594 + 0.7270000000D+00 0.1000000000D+01 + Atom H5 Shell 35 P 1 bf 75 - 77 -1.691700136218 -0.976703529034 -2.794396224594 + 0.1410000000D+00 0.1000000000D+01 + There are 55 symmetry adapted cartesian basis functions of A' symmetry. + There are 26 symmetry adapted cartesian basis functions of A" symmetry. + There are 51 symmetry adapted basis functions of A' symmetry. + There are 26 symmetry adapted basis functions of A" symmetry. + 77 basis functions, 157 primitive gaussians, 81 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 50.9927639643 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 18:18:42 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 77 RedAO= T EigKep= 5.97D-04 NBF= 51 26 + NBsUse= 77 1.00D-06 EigRej= -1.00D+00 NBFU= 51 26 + Leave Link 302 at Thu Apr 4 18:18:42 2019, MaxMem= 13421772800 cpu: 4.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 18:18:42 2019, MaxMem= 13421772800 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.97D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -498.769325027558 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) + (A1) (E) (E) + Virtual (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) + (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) + (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) + (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) + (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) + (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Thu Apr 4 18:18:42 2019, MaxMem= 13421772800 cpu: 4.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=6908429. + IVT= 41041 IEndB= 41041 NGot= 13421772800 MDV= 13417151253 + LenX= 13417151253 LenY= 13417144251 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -499.043037614881 + DIIS: error= 2.37D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -499.043037614881 IErMin= 1 ErrMin= 2.37D-02 + ErrMax= 2.37D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-01 BMatP= 1.18D-01 + IDIUse=3 WtCom= 7.63D-01 WtEn= 2.37D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.577 Goal= None Shift= 0.000 + GapD= 0.577 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=7.00D-03 MaxDP=1.01D-01 OVMax= 1.32D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -499.107387554722 Delta-E= -0.064349939841 Rises=F Damp=F + DIIS: error= 1.17D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -499.107387554722 IErMin= 2 ErrMin= 1.17D-02 + ErrMax= 1.17D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-02 BMatP= 1.18D-01 + IDIUse=3 WtCom= 8.83D-01 WtEn= 1.17D-01 + Coeff-Com: 0.206D+00 0.794D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.182D+00 0.818D+00 + Gap= 0.491 Goal= None Shift= 0.000 + RMSDP=1.51D-03 MaxDP=2.96D-02 DE=-6.43D-02 OVMax= 4.42D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -499.121119694080 Delta-E= -0.013732139359 Rises=F Damp=F + DIIS: error= 2.78D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -499.121119694080 IErMin= 3 ErrMin= 2.78D-03 + ErrMax= 2.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.72D-04 BMatP= 1.47D-02 + IDIUse=3 WtCom= 9.72D-01 WtEn= 2.78D-02 + Coeff-Com: -0.227D-01 0.152D+00 0.870D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.220D-01 0.148D+00 0.874D+00 + Gap= 0.472 Goal= None Shift= 0.000 + RMSDP=4.10D-04 MaxDP=7.99D-03 DE=-1.37D-02 OVMax= 1.45D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -499.122155053334 Delta-E= -0.001035359254 Rises=F Damp=F + DIIS: error= 4.33D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -499.122155053334 IErMin= 4 ErrMin= 4.33D-04 + ErrMax= 4.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-05 BMatP= 8.72D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.33D-03 + Coeff-Com: -0.233D-02-0.316D-01-0.273D-01 0.106D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.232D-02-0.315D-01-0.272D-01 0.106D+01 + Gap= 0.470 Goal= None Shift= 0.000 + RMSDP=7.45D-05 MaxDP=9.37D-04 DE=-1.04D-03 OVMax= 2.44D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -499.122187345744 Delta-E= -0.000032292410 Rises=F Damp=F + DIIS: error= 1.04D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -499.122187345744 IErMin= 5 ErrMin= 1.04D-04 + ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-06 BMatP= 1.74D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 + Coeff-Com: 0.161D-02-0.990D-02-0.548D-01-0.114D+00 0.118D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.161D-02-0.989D-02-0.548D-01-0.114D+00 0.118D+01 + Gap= 0.470 Goal= None Shift= 0.000 + RMSDP=3.11D-05 MaxDP=6.39D-04 DE=-3.23D-05 OVMax= 1.11D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -499.122190735517 Delta-E= -0.000003389772 Rises=F Damp=F + DIIS: error= 2.55D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -499.122190735517 IErMin= 6 ErrMin= 2.55D-05 + ErrMax= 2.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-08 BMatP= 1.17D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.429D-03 0.380D-02 0.185D-01 0.330D-02-0.381D+00 0.136D+01 + Coeff: -0.429D-03 0.380D-02 0.185D-01 0.330D-02-0.381D+00 0.136D+01 + Gap= 0.470 Goal= None Shift= 0.000 + RMSDP=1.01D-05 MaxDP=2.13D-04 DE=-3.39D-06 OVMax= 3.12D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -499.122190953499 Delta-E= -0.000000217982 Rises=F Damp=F + DIIS: error= 6.61D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -499.122190953499 IErMin= 7 ErrMin= 6.61D-06 + ErrMax= 6.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-09 BMatP= 6.07D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.962D-04 0.862D-03 0.447D-02 0.631D-02-0.990D-01 0.660D-01 + Coeff-Com: 0.102D+01 + Coeff: -0.962D-04 0.862D-03 0.447D-02 0.631D-02-0.990D-01 0.660D-01 + Coeff: 0.102D+01 + Gap= 0.470 Goal= None Shift= 0.000 + RMSDP=2.22D-06 MaxDP=3.62D-05 DE=-2.18D-07 OVMax= 6.70D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -499.122190966670 Delta-E= -0.000000013171 Rises=F Damp=F + DIIS: error= 1.62D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -499.122190966670 IErMin= 8 ErrMin= 1.62D-06 + ErrMax= 1.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-10 BMatP= 4.50D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.221D-04-0.325D-03-0.141D-02-0.317D-03 0.349D-01-0.115D+00 + Coeff-Com: -0.111D+00 0.119D+01 + Coeff: 0.221D-04-0.325D-03-0.141D-02-0.317D-03 0.349D-01-0.115D+00 + Coeff: -0.111D+00 0.119D+01 + Gap= 0.470 Goal= None Shift= 0.000 + RMSDP=6.38D-07 MaxDP=8.51D-06 DE=-1.32D-08 OVMax= 2.25D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -499.122190967668 Delta-E= -0.000000000997 Rises=F Damp=F + DIIS: error= 2.65D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -499.122190967668 IErMin= 9 ErrMin= 2.65D-07 + ErrMax= 2.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-12 BMatP= 3.00D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.320D-05 0.588D-04 0.237D-03-0.414D-03-0.484D-02 0.272D-01 + Coeff-Com: -0.149D-01-0.265D+00 0.126D+01 + Coeff: -0.320D-05 0.588D-04 0.237D-03-0.414D-03-0.484D-02 0.272D-01 + Coeff: -0.149D-01-0.265D+00 0.126D+01 + Gap= 0.470 Goal= None Shift= 0.000 + RMSDP=1.02D-07 MaxDP=1.56D-06 DE=-9.97D-10 OVMax= 2.77D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -499.122190967682 Delta-E= -0.000000000014 Rises=F Damp=F + DIIS: error= 2.52D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -499.122190967682 IErMin=10 ErrMin= 2.52D-08 + ErrMax= 2.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-14 BMatP= 7.06D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.683D-07-0.301D-05-0.946D-05 0.714D-04 0.114D-03-0.198D-02 + Coeff-Com: 0.345D-02 0.200D-01-0.175D+00 0.115D+01 + Coeff: 0.683D-07-0.301D-05-0.946D-05 0.714D-04 0.114D-03-0.198D-02 + Coeff: 0.345D-02 0.200D-01-0.175D+00 0.115D+01 + Gap= 0.470 Goal= None Shift= 0.000 + RMSDP=1.08D-08 MaxDP=1.13D-07 DE=-1.41D-11 OVMax= 1.83D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -499.122190967679 Delta-E= 0.000000000003 Rises=F Damp=F + DIIS: error= 5.45D-09 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=10 EnMin= -499.122190967682 IErMin=11 ErrMin= 5.45D-09 + ErrMax= 5.45D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-15 BMatP= 5.36D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.130D-07-0.197D-06-0.457D-06-0.581D-05 0.165D-04 0.111D-03 + Coeff-Com: -0.656D-03-0.298D-03 0.188D-01-0.263D+00 0.125D+01 + Coeff: 0.130D-07-0.197D-06-0.457D-06-0.581D-05 0.165D-04 0.111D-03 + Coeff: -0.656D-03-0.298D-03 0.188D-01-0.263D+00 0.125D+01 + Gap= 0.470 Goal= None Shift= 0.000 + RMSDP=1.73D-09 MaxDP=2.38D-08 DE= 2.61D-12 OVMax= 3.68D-08 + + SCF Done: E(ROHF) = -499.122190968 A.U. after 11 cycles + NFock= 11 Conv=0.17D-08 -V/T= 2.0002 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 4.990410120764D+02 PE=-1.288435796128D+03 EE= 2.392798291195D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Thu Apr 4 18:18:43 2019, MaxMem= 13421772800 cpu: 15.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.97D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.89D-04 + Largest core mixing into a valence orbital is 1.13D-04 + Largest valence mixing into a core orbital is 2.89D-04 + Largest core mixing into a valence orbital is 1.13D-04 + Range of M.O.s used for correlation: 7 77 + NBasis= 77 NAE= 13 NBE= 13 NFC= 6 NFV= 0 + NROrb= 71 NOA= 7 NOB= 7 NVA= 64 NVB= 64 + + **** Warning!!: The largest alpha MO coefficient is 0.17292028D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.17292028D+02 + + Singles contribution to E2= -0.1119238284D-15 + Leave Link 801 at Thu Apr 4 18:18:43 2019, MaxMem= 13421772800 cpu: 5.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 13421469979 + LASXX= 582989 LTotXX= 582989 LenRXX= 1199253 + LTotAB= 616264 MaxLAS= 1377684 LenRXY= 0 + NonZer= 1782242 LenScr= 3276800 LnRSAI= 1377684 + LnScr1= 2621440 LExtra= 0 Total= 8475177 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 13421469979 + LASXX= 582989 LTotXX= 582989 LenRXX= 1084043 + LTotAB= 501054 MaxLAS= 1377684 LenRXY= 0 + NonZer= 1667032 LenScr= 2949120 LnRSAI= 1377684 + LnScr1= 2621440 LExtra= 0 Total= 8032287 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1421104966D-01 E2= -0.3603273846D-01 + alpha-beta T2 = 0.8486845870D-01 E2= -0.2309507522D+00 + beta-beta T2 = 0.1421104966D-01 E2= -0.3603273846D-01 + ANorm= 0.1055125849D+01 + E2 = -0.3030162291D+00 EUMP2 = -0.49942520719682D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.49912219097D+03 E(PMP2)= -0.49942520720D+03 + Leave Link 804 at Thu Apr 4 18:18:44 2019, MaxMem= 13421772800 cpu: 14.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=6868930. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.34139964D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.4845200D-02 conv= 1.00D-05. + RLE energy= -0.2966204794 + E3= -0.27606309D-01 EROMP3= -0.49945281351D+03 + E4(SDQ)= -0.23051087D-02 ROMP4(SDQ)= -0.49945511861D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.29648257 E(Corr)= -499.41867354 + NORM(A)= 0.10525843D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.1516480D-01 conv= 1.00D-05. + RLE energy= -0.3032171139 + DE(Corr)= -0.32363422 E(CORR)= -499.44582519 Delta=-2.72D-02 + NORM(A)= 0.10548464D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.3880984D-01 conv= 1.00D-05. + RLE energy= -0.3189017516 + DE(Corr)= -0.32531811 E(CORR)= -499.44750908 Delta=-1.68D-03 + NORM(A)= 0.10613299D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.6841758D-01 conv= 1.00D-05. + RLE energy= -0.3336138282 + DE(Corr)= -0.32913237 E(CORR)= -499.45132334 Delta=-3.81D-03 + NORM(A)= 0.10687470D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.2161514D-02 conv= 1.00D-05. + RLE energy= -0.3329714095 + DE(Corr)= -0.33309132 E(CORR)= -499.45528229 Delta=-3.96D-03 + NORM(A)= 0.10684686D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.3660300D-03 conv= 1.00D-05. + RLE energy= -0.3329253037 + DE(Corr)= -0.33293171 E(CORR)= -499.45512268 Delta= 1.60D-04 + NORM(A)= 0.10684562D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 6.6536916D-04 conv= 1.00D-05. + RLE energy= -0.3329250613 + DE(Corr)= -0.33292465 E(CORR)= -499.45511562 Delta= 7.06D-06 + NORM(A)= 0.10684571D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.4603769D-04 conv= 1.00D-05. + RLE energy= -0.3329253015 + DE(Corr)= -0.33292596 E(CORR)= -499.45511693 Delta=-1.31D-06 + NORM(A)= 0.10684562D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 7.1256102D-05 conv= 1.00D-05. + RLE energy= -0.3329254383 + DE(Corr)= -0.33292509 E(CORR)= -499.45511606 Delta= 8.69D-07 + NORM(A)= 0.10684563D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.2310219D-05 conv= 1.00D-05. + RLE energy= -0.3329252533 + DE(Corr)= -0.33292530 E(CORR)= -499.45511627 Delta=-2.08D-07 + NORM(A)= 0.10684562D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 6.9278922D-06 conv= 1.00D-05. + RLE energy= -0.3329252408 + DE(Corr)= -0.33292524 E(CORR)= -499.45511621 Delta= 6.51D-08 + NORM(A)= 0.10684562D+01 + CI/CC converged in 11 iterations to DelEn= 6.51D-08 Conv= 1.00D-07 ErrA1= 6.93D-06 Conv= 1.00D-05 + Largest amplitude= 4.69D-02 + Time for triples= 2439.71 seconds. + T4(CCSD)= -0.97360391D-02 + T5(CCSD)= 0.24430768D-03 + CCSD(T)= -0.49946460794D+03 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 18:20:52 2019, MaxMem= 13421772800 cpu: 2968.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) + (A1) (E) (E) + Virtual (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) + (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) + (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) + (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) + (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) + (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -104.82435 -11.30165 -10.55029 -8.01799 -8.01472 + Alpha occ. eigenvalues -- -8.01472 -1.12612 -0.91736 -0.61730 -0.61730 + Alpha occ. eigenvalues -- -0.54342 -0.43617 -0.43617 + Alpha virt. eigenvalues -- 0.03356 0.05748 0.05748 0.07652 0.13836 + Alpha virt. eigenvalues -- 0.15039 0.15039 0.15927 0.16784 0.16784 + Alpha virt. eigenvalues -- 0.23168 0.26807 0.26807 0.29964 0.35393 + Alpha virt. eigenvalues -- 0.35393 0.38148 0.44074 0.44074 0.46558 + Alpha virt. eigenvalues -- 0.48261 0.48261 0.50309 0.55243 0.57735 + Alpha virt. eigenvalues -- 0.57735 0.64293 0.65803 0.65803 0.66774 + Alpha virt. eigenvalues -- 0.66774 0.71718 0.79263 0.79263 0.97235 + Alpha virt. eigenvalues -- 1.00049 1.00049 1.07462 1.07462 1.08836 + Alpha virt. eigenvalues -- 1.30132 1.32461 1.32461 1.43082 1.44954 + Alpha virt. eigenvalues -- 1.44954 1.50905 1.50905 1.73561 1.76338 + Alpha virt. eigenvalues -- 1.76338 1.84756 2.04212 2.04459 2.04459 + Alpha virt. eigenvalues -- 2.19794 2.19794 2.23221 2.40117 2.50005 + Alpha virt. eigenvalues -- 2.50005 2.81793 2.89436 2.89436 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (A1)--O (A1)--O (E)--O + Eigenvalues -- -104.82435 -11.30165 -10.55029 -8.01799 -8.01472 + 1 1 C 1S -0.00001 0.99766 -0.00036 0.00015 0.00000 + 2 2S -0.00008 0.02027 -0.00086 0.00000 0.00000 + 3 3S 0.00031 -0.02913 0.00400 -0.00058 0.00000 + 4 4S -0.00040 -0.01002 -0.00749 0.00073 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00002 0.00067 -0.00008 -0.00026 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00140 + 10 6PZ 0.00152 -0.00134 0.02293 -0.00181 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00037 + 13 7PZ 0.00009 -0.00068 0.00086 -0.00003 0.00000 + 14 8D 0 0.00002 -0.00044 0.00003 -0.00033 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00012 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00001 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00048 -0.00010 0.00735 -0.00034 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00077 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00016 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 Cl 1S 1.00145 -0.00005 -0.27891 -0.00146 0.00000 + 25 2S -0.00482 -0.00006 1.03918 0.00511 0.00000 + 26 3S 0.00128 -0.00037 0.04326 -0.00126 0.00000 + 27 4S -0.00223 0.00308 -0.03863 0.00211 0.00000 + 28 5S -0.00020 0.00396 -0.00116 -0.00010 0.00000 + 29 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 6PY 0.00000 0.00000 0.00000 0.00000 0.99975 + 31 6PZ -0.00005 0.00006 -0.00467 0.99913 0.00000 + 32 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 7PY 0.00000 0.00000 0.00000 0.00000 0.00025 + 34 7PZ -0.00004 -0.00038 -0.00171 0.00228 0.00000 + 35 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 8PY 0.00000 0.00000 0.00000 0.00000 0.00232 + 37 8PZ 0.00118 -0.00264 0.01870 -0.00022 0.00000 + 38 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 9PY 0.00000 0.00000 0.00000 0.00000 -0.00073 + 40 9PZ -0.00003 -0.00062 -0.00078 -0.00012 0.00000 + 41 10D 0 0.00001 0.00001 0.00058 -0.00039 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00027 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00001 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 -0.00039 0.00068 -0.00638 0.00052 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 0.00000 0.00000 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5PZ 0.00001 0.00140 0.00034 0.00018 0.00006 + 69 5 H 1S 0.00000 0.00047 -0.00011 -0.00005 0.00001 + 70 2S 0.00055 0.00826 0.00880 -0.00047 0.00167 + 71 3S 0.00006 0.00090 0.00088 -0.00009 -0.00005 + 72 4PX 0.00000 -0.00012 0.00000 -0.00002 0.00000 + 73 4PY 0.00000 -0.00007 0.00000 -0.00001 -0.00002 + 74 4PZ -0.00003 -0.00008 -0.00046 0.00003 0.00001 + 75 5PX 0.00010 0.00201 0.00166 -0.00007 0.00052 + 76 5PY 0.00006 0.00116 0.00096 -0.00004 0.00033 + 77 5PZ 0.00001 0.00140 0.00034 0.00018 0.00006 + 6 7 8 9 10 + (E)--O (A1)--O (A1)--O (E)--O (E)--O + Eigenvalues -- -8.01472 -1.12612 -0.91736 -0.61730 -0.61730 + 1 1 C 1S 0.00000 -0.10389 0.15513 0.00000 0.00000 + 2 2S 0.00000 0.20656 -0.32232 0.00000 0.00000 + 3 3S 0.00000 0.13055 -0.17997 0.00000 0.00000 + 4 4S 0.00000 0.03402 -0.01000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.42199 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.42199 + 7 5PZ 0.00000 0.07381 0.09743 0.00000 0.00000 + 8 6PX 0.00140 0.00000 0.00000 0.15694 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.15694 + 10 6PZ 0.00000 0.02261 -0.02202 0.00000 0.00000 + 11 7PX 0.00037 0.00000 0.00000 -0.00651 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 -0.00651 + 13 7PZ 0.00000 0.00804 -0.01177 0.00000 0.00000 + 14 8D 0 0.00000 0.02067 0.00822 0.00000 0.00000 + 15 8D+1 0.00012 0.00000 0.00000 -0.00228 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00228 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.02242 + 18 8D-2 -0.00001 0.00000 0.00000 -0.02242 0.00000 + 19 9D 0 0.00000 -0.00917 -0.01567 0.00000 0.00000 + 20 9D+1 -0.00077 0.00000 0.00000 0.00808 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00808 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.01709 + 23 9D-2 -0.00016 0.00000 0.00000 0.01709 0.00000 + 24 2 Cl 1S 0.00000 0.06845 0.04441 0.00000 0.00000 + 25 2S 0.00000 -0.25243 -0.16057 0.00000 0.00000 + 26 3S 0.00000 0.40179 0.27173 0.00000 0.00000 + 27 4S 0.00000 0.45103 0.34175 0.00000 0.00000 + 28 5S 0.00000 -0.00435 0.04760 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8D+2 0.01041 0.00520 0.00520 0.00000 + 18 8D-2 0.01041 0.00520 0.00520 0.00000 + 19 9D 0 -0.01380 -0.00690 -0.00690 0.00000 + 20 9D+1 0.00512 0.00256 0.00256 0.00000 + 21 9D-1 0.00512 0.00256 0.00256 0.00000 + 22 9D+2 -0.00957 -0.00479 -0.00479 0.00000 + 23 9D-2 -0.00957 -0.00479 -0.00479 0.00000 + 24 2 Cl 1S 2.00014 1.00007 1.00007 0.00000 + 25 2S 2.01073 1.00537 1.00537 0.00000 + 26 3S 0.92823 0.46411 0.46411 0.00000 + 27 4S 1.01739 0.50870 0.50870 0.00000 + 28 5S 0.02709 0.01354 0.01354 0.00000 + 29 6PX 2.00035 1.00017 1.00017 0.00000 + 30 6PY 2.00035 1.00017 1.00017 0.00000 + 31 6PZ 1.99942 0.99971 0.99971 0.00000 + 32 7PX 1.11770 0.55885 0.55885 0.00000 + 33 7PY 1.11770 0.55885 0.55885 0.00000 + 34 7PZ 0.79681 0.39840 0.39840 0.00000 + 35 8PX 0.82731 0.41365 0.41365 0.00000 + 36 8PY 0.82731 0.41365 0.41365 0.00000 + 37 8PZ 0.42456 0.21228 0.21228 0.00000 + 38 9PX 0.02988 0.01494 0.01494 0.00000 + 39 9PY 0.02988 0.01494 0.01494 0.00000 + 40 9PZ -0.00813 -0.00406 -0.00406 0.00000 + 41 10D 0 0.02327 0.01164 0.01164 0.00000 + 42 10D+1 0.00496 0.00248 0.00248 0.00000 + 43 10D-1 0.00496 0.00248 0.00248 0.00000 + 44 10D+2 0.00002 0.00001 0.00001 0.00000 + 45 10D-2 0.00002 0.00001 0.00001 0.00000 + 46 11D 0 0.00987 0.00493 0.00493 0.00000 + 47 11D+1 0.00279 0.00140 0.00140 0.00000 + 48 11D-1 0.00279 0.00140 0.00140 0.00000 + 49 11D+2 0.00034 0.00017 0.00017 0.00000 + 50 11D-2 0.00034 0.00017 0.00017 0.00000 + 51 3 H 1S 0.75551 0.37776 0.37776 0.00000 + 52 2S 0.22114 0.11057 0.11057 0.00000 + 53 3S 0.00389 0.00194 0.00194 0.00000 + 54 4PX 0.00543 0.00271 0.00271 0.00000 + 55 4PY 0.02072 0.01036 0.01036 0.00000 + 56 4PZ 0.00469 0.00235 0.00235 0.00000 + 57 5PX -0.00942 -0.00471 -0.00471 0.00000 + 58 5PY -0.00453 -0.00227 -0.00227 0.00000 + 59 5PZ -0.02358 -0.01179 -0.01179 0.00000 + 60 4 H 1S 0.75551 0.37776 0.37776 0.00000 + 61 2S 0.22114 0.11057 0.11057 0.00000 + 62 3S 0.00389 0.00194 0.00194 0.00000 + 63 4PX 0.01690 0.00845 0.00845 0.00000 + 64 4PY 0.00925 0.00462 0.00462 0.00000 + 65 4PZ 0.00469 0.00235 0.00235 0.00000 + 66 5PX -0.00576 -0.00288 -0.00288 0.00000 + 67 5PY -0.00820 -0.00410 -0.00410 0.00000 + 68 5PZ -0.02358 -0.01179 -0.01179 0.00000 + 69 5 H 1S 0.75551 0.37776 0.37776 0.00000 + 70 2S 0.22114 0.11057 0.11057 0.00000 + 71 3S 0.00389 0.00194 0.00194 0.00000 + 72 4PX 0.01690 0.00845 0.00845 0.00000 + 73 4PY 0.00925 0.00462 0.00462 0.00000 + 74 4PZ 0.00469 0.00235 0.00235 0.00000 + 75 5PX -0.00576 -0.00288 -0.00288 0.00000 + 76 5PY -0.00820 -0.00410 -0.00410 0.00000 + 77 5PZ -0.02358 -0.01179 -0.01179 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 + 1 C 4.453957 0.265955 0.387499 0.387499 0.387499 + 2 Cl 0.265955 17.182847 -0.084242 -0.084242 -0.084242 + 3 H 0.387499 -0.084242 0.842644 -0.086032 -0.086032 + 4 H 0.387499 -0.084242 -0.086032 0.842644 -0.086032 + 5 H 0.387499 -0.084242 -0.086032 -0.086032 0.842644 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C 0.117589 0.000000 + 2 Cl -0.196076 0.000000 + 3 H 0.026162 0.000000 + 4 H 0.026162 0.000000 + 5 H 0.026162 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.196076 0.000000 + 2 Cl -0.196076 0.000000 + Electronic spatial extent (au): = 132.5862 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -2.2254 Tot= 2.2254 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -20.1122 YY= -20.1122 ZZ= -18.1647 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.6492 YY= -0.6492 ZZ= 1.2983 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.8656 ZZZ= 1.4684 XYY= 0.0000 + XXY= -0.8656 XXZ= -1.2588 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.2588 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -28.8144 YYYY= -28.8144 ZZZZ= -117.9063 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -1.2701 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -9.6048 XXZZ= -24.5223 YYZZ= -24.5223 + XXYZ= 1.2701 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 5.099276396429D+01 E-N=-1.288435796030D+03 KE= 4.990410120764D+02 + Symmetry A' KE= 4.512851780810D+02 + Symmetry A" KE= 4.775583399539D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -104.824352 137.135517 + 2 (A1)--O -11.301653 16.031488 + 3 (A1)--O -10.550295 21.770887 + 4 (A1)--O -8.017987 20.627800 + 5 (E)--O -8.014724 20.650589 + 6 (E)--O -8.014724 20.650589 + 7 (A1)--O -1.126117 2.418015 + 8 (A1)--O -0.917359 1.852212 + 9 (E)--O -0.617298 1.055602 + 10 (E)--O -0.617298 1.055602 + 11 (A1)--O -0.543424 1.928754 + 12 (E)--O -0.436167 2.171726 + 13 (E)--O -0.436167 2.171726 + 14 (A1)--V 0.033559 0.104054 + 15 (E)--V 0.057479 0.083340 + 16 (E)--V 0.057479 0.083340 + 17 (A1)--V 0.076520 0.215681 + 18 (A1)--V 0.138365 0.232171 + 19 (E)--V 0.150391 0.194343 + 20 (E)--V 0.150391 0.194343 + 21 (A1)--V 0.159271 0.495589 + 22 (E)--V 0.167835 0.292475 + 23 (E)--V 0.167835 0.292475 + 24 (A1)--V 0.231680 1.486464 + 25 (E)--V 0.268071 0.577021 + 26 (E)--V 0.268071 0.577021 + 27 (A1)--V 0.299640 0.668811 + 28 (E)--V 0.353934 0.542421 + 29 (E)--V 0.353934 0.542421 + 30 (A1)--V 0.381477 0.873872 + 31 (E)--V 0.440737 0.654892 + 32 (E)--V 0.440737 0.654892 + 33 (A1)--V 0.465577 0.783266 + 34 (E)--V 0.482611 0.714205 + 35 (E)--V 0.482611 0.714205 + 36 (A2)--V 0.503094 0.553979 + 37 (A1)--V 0.552429 0.952096 + 38 (E)--V 0.577347 0.786273 + 39 (E)--V 0.577347 0.786273 + 40 (A1)--V 0.642931 0.795396 + 41 (E)--V 0.658031 0.977639 + 42 (E)--V 0.658031 0.977639 + 43 (E)--V 0.667736 1.024180 + 44 (E)--V 0.667736 1.024180 + 45 (A1)--V 0.717180 1.765692 + 46 (E)--V 0.792627 1.444103 + 47 (E)--V 0.792627 1.444103 + 48 (A1)--V 0.972353 2.761515 + 49 (E)--V 1.000494 2.061458 + 50 (E)--V 1.000494 2.061458 + 51 (E)--V 1.074624 2.983525 + 52 (E)--V 1.074624 2.983525 + 53 (A1)--V 1.088360 2.452689 + 54 (A1)--V 1.301320 2.640989 + 55 (E)--V 1.324605 2.020554 + 56 (E)--V 1.324605 2.020554 + 57 (A1)--V 1.430821 2.772074 + 58 (E)--V 1.449541 2.434317 + 59 (E)--V 1.449541 2.434317 + 60 (E)--V 1.509046 2.420089 + 61 (E)--V 1.509046 2.420089 + 62 (A1)--V 1.735605 3.831299 + 63 (E)--V 1.763375 2.341601 + 64 (E)--V 1.763375 2.341601 + 65 (A2)--V 1.847563 2.236080 + 66 (A1)--V 2.042119 2.838801 + 67 (E)--V 2.044586 2.514236 + 68 (E)--V 2.044586 2.514236 + 69 (E)--V 2.197936 3.026060 + 70 (E)--V 2.197936 3.026060 + 71 (A1)--V 2.232210 3.233842 + 72 (A1)--V 2.401168 3.528689 + 73 (E)--V 2.500052 3.007135 + 74 (E)--V 2.500052 3.007135 + 75 (A1)--V 2.817927 4.166435 + 76 (E)--V 2.894359 4.423651 + 77 (E)--V 2.894359 4.423651 + Total kinetic energy from orbitals= 4.990410120764D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 Cl(35) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 18:20:52 2019, MaxMem= 13421772800 cpu: 5.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\C1H3Cl1\LOOS\04-Apr-2 + 019\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\C\Cl,1,1.798 + 85648\H,1,1.08881113,2,108.3077969\H,1,1.08881113,2,108.3077969,3,120. + ,0\H,1,1.08881113,2,108.3077969,3,240.,0\\Version=ES64L-G09RevD.01\Sta + te=1-A1\HF=-499.122191\MP2=-499.4252072\MP3=-499.4528135\PUHF=-499.122 + 191\PMP2-0=-499.4252072\MP4SDQ=-499.4551186\CCSD=-499.4551162\CCSD(T)= + -499.4646079\RMSD=1.726e-09\PG=C03V [C3(C1Cl1),3SGV(H1)]\\@ + + + NO SCIENCE HAS EVER MADE MORE RAPID PROGRESS IN A + SHORTER TIME THAN CHEMISTRY. + -- MARTIN HEINRICH KLOPROTH, 1791 + (FIRST PROFESSOR OF CHEMISTRY AT THE UNIVERSITY OF BERLIN) + Job cpu time: 0 days 0 hours 50 minutes 29.8 seconds. + File lengths (MBytes): RWF= 149 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 18:20:53 2019. diff --git a/G09/Large_core/Molecules/avdz/CH3SH.out b/G09/Large_core/Molecules/avdz/CH3SH.out new file mode 100644 index 0000000..ac07a13 --- /dev/null +++ b/G09/Large_core/Molecules/avdz/CH3SH.out @@ -0,0 +1,5079 @@ + Entering Gaussian System, Link 0=g09 + Input=CH3SH.inp + Output=CH3SH.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-100865.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 100866. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 18:20:53 2019, MaxMem= 13421772800 cpu: 1.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + S 1 CS + H 2 SH 1 CSH + H 1 CHA 2 HACS 3 180. 0 + X 1 1. 2 XCS 3 0. 0 + H 1 CHB 5 HALF 2 90. 0 + H 1 CHB 5 HALF 2 -90. 0 + Variables: + CS 1.82939 + SH 1.34584 + CHA 1.0914 + CHB 1.0907 + CSH 97.10359 + HACS 106.02326 + XCS 129.48465 + HALF 55.21416 + + NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 + IAtWgt= 12 32 1 1 1 1 + AtmWgt= 12.0000000 31.9720718 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 16.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Thu Apr 4 18:20:53 2019, MaxMem= 13421772800 cpu: 1.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 16 0 0.000000 0.000000 1.829390 + 3 1 0 1.335512 0.000000 1.995822 + 4 1 0 -1.048998 0.000000 -0.301256 + 5 1 0 0.480253 0.895780 -0.395674 + 6 1 0 0.480253 -0.895780 -0.395674 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 S 1.829390 0.000000 + 3 H 2.401437 1.345843 0.000000 + 4 H 1.091399 2.374879 3.310960 0.000000 + 5 H 1.090698 2.446217 2.693166 1.774808 0.000000 + 6 H 1.090698 2.446217 2.693166 1.774808 1.791560 + 6 + 6 H 0.000000 + Stoichiometry CH4S + Framework group CS[SG(CH2S),X(H2)] + Deg. of freedom 8 + Full point group CS NOp 2 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup CS NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.047962 1.160518 0.000000 + 2 16 0 -0.047962 -0.668872 0.000000 + 3 1 0 1.287550 -0.835304 0.000000 + 4 1 0 -1.096960 1.461774 0.000000 + 5 1 0 0.432291 1.556192 0.895780 + 6 1 0 0.432291 1.556192 -0.895780 + --------------------------------------------------------------------- + Rotational constants (GHZ): 102.6550132 12.7717235 12.2491091 + Leave Link 202 at Thu Apr 4 18:20:53 2019, MaxMem= 13421772800 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 106 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 -0.090635670085 2.193060453655 0.000000000000 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 -0.090635670085 2.193060453655 0.000000000000 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 -0.090635670085 2.193060453655 0.000000000000 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 -0.090635670085 2.193060453655 0.000000000000 + 0.4690000000D-01 0.1000000000D+01 + Atom C1 Shell 5 P 3 bf 5 - 7 -0.090635670085 2.193060453655 0.000000000000 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 6 P 1 bf 8 - 10 -0.090635670085 2.193060453655 0.000000000000 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 7 P 1 bf 11 - 13 -0.090635670085 2.193060453655 0.000000000000 + 0.4041000000D-01 0.1000000000D+01 + Atom C1 Shell 8 D 1 bf 14 - 18 -0.090635670085 2.193060453655 0.000000000000 + 0.5500000000D+00 0.1000000000D+01 + Atom C1 Shell 9 D 1 bf 19 - 23 -0.090635670085 2.193060453655 0.000000000000 + 0.1510000000D+00 0.1000000000D+01 + Atom S2 Shell 10 S 9 bf 24 - 24 -0.090635670085 -1.263985693276 0.000000000000 + 0.1108000000D+06 0.2473264502D-03 + 0.1661000000D+05 0.1917849609D-02 + 0.3781000000D+04 0.9949164926D-02 + 0.1071000000D+04 0.4024606574D-01 + 0.3498000000D+03 0.1284272288D+00 + 0.1263000000D+03 0.3030281224D+00 + 0.4926000000D+02 0.4205361301D+00 + 0.2016000000D+02 0.2302228118D+00 + 0.5720000000D+01 0.2021310901D-01 + Atom S2 Shell 11 S 8 bf 25 - 25 -0.090635670085 -1.263985693276 0.000000000000 + 0.3781000000D+04 -0.5704258203D-04 + 0.1071000000D+04 -0.1860388020D-03 + 0.3498000000D+03 -0.3427009259D-02 + 0.1263000000D+03 -0.1562304640D-01 + 0.4926000000D+02 -0.8130386109D-01 + 0.2016000000D+02 -0.5831059483D-01 + 0.5720000000D+01 0.5046764331D+00 + 0.2182000000D+01 0.5994579212D+00 + Atom S2 Shell 12 S 8 bf 26 - 26 -0.090635670085 -1.263985693276 0.000000000000 + 0.3781000000D+04 -0.7060308248D-05 + 0.1071000000D+04 0.2628275250D-04 + 0.1263000000D+03 0.1430252033D-02 + 0.4926000000D+02 0.4150870042D-02 + 0.2016000000D+02 0.1071433285D-01 + 0.5720000000D+01 -0.1137041117D+00 + 0.2182000000D+01 -0.4134807352D+00 + 0.4327000000D+00 0.1219112878D+01 + Atom S2 Shell 13 S 1 bf 27 - 27 -0.090635670085 -1.263985693276 0.000000000000 + 0.1570000000D+00 0.1000000000D+01 + Atom S2 Shell 14 S 1 bf 28 - 28 -0.090635670085 -1.263985693276 0.000000000000 + 0.5070000000D-01 0.1000000000D+01 + Atom S2 Shell 15 P 6 bf 29 - 31 -0.090635670085 -1.263985693276 0.000000000000 + 0.3997000000D+03 0.4492098529D-02 + 0.9419000000D+02 0.3429423432D-01 + 0.2975000000D+02 0.1448173162D+00 + 0.1077000000D+02 0.3552755390D+00 + 0.4119000000D+01 0.4613191954D+00 + 0.1625000000D+01 0.2056299248D+00 + Atom S2 Shell 16 P 6 bf 32 - 34 -0.090635670085 -1.263985693276 0.000000000000 + 0.9419000000D+02 0.3591120971D-03 + 0.2975000000D+02 -0.2649934096D-02 + 0.1077000000D+02 -0.2500977796D-02 + 0.4119000000D+01 -0.4704960514D-01 + 0.1625000000D+01 0.1371651777D+00 + 0.4726000000D+00 0.9235408885D+00 + Atom S2 Shell 17 P 1 bf 35 - 37 -0.090635670085 -1.263985693276 0.000000000000 + 0.1407000000D+00 0.1000000000D+01 + Atom S2 Shell 18 P 1 bf 38 - 40 -0.090635670085 -1.263985693276 0.000000000000 + 0.3990000000D-01 0.1000000000D+01 + Atom S2 Shell 19 D 1 bf 41 - 45 -0.090635670085 -1.263985693276 0.000000000000 + 0.4790000000D+00 0.1000000000D+01 + Atom S2 Shell 20 D 1 bf 46 - 50 -0.090635670085 -1.263985693276 0.000000000000 + 0.1520000000D+00 0.1000000000D+01 + Atom H3 Shell 21 S 3 bf 51 - 51 2.433116402610 -1.578496271018 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 22 S 1 bf 52 - 52 2.433116402610 -1.578496271018 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 23 S 1 bf 53 - 53 2.433116402610 -1.578496271018 0.000000000000 + 0.2974000000D-01 0.1000000000D+01 + Atom H3 Shell 24 P 1 bf 54 - 56 2.433116402610 -1.578496271018 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 25 P 1 bf 57 - 59 2.433116402610 -1.578496271018 0.000000000000 + 0.1410000000D+00 0.1000000000D+01 + Atom H4 Shell 26 S 3 bf 60 - 60 -2.072954395657 2.762352079608 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 27 S 1 bf 61 - 61 -2.072954395657 2.762352079608 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 28 S 1 bf 62 - 62 -2.072954395657 2.762352079608 0.000000000000 + 0.2974000000D-01 0.1000000000D+01 + Atom H4 Shell 29 P 1 bf 63 - 65 -2.072954395657 2.762352079608 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 30 P 1 bf 66 - 68 -2.072954395657 2.762352079608 0.000000000000 + 0.1410000000D+00 0.1000000000D+01 + Atom H5 Shell 31 S 3 bf 69 - 69 0.816911367463 2.940776280946 1.692778433249 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H5 Shell 32 S 1 bf 70 - 70 0.816911367463 2.940776280946 1.692778433249 + 0.1220000000D+00 0.1000000000D+01 + Atom H5 Shell 33 S 1 bf 71 - 71 0.816911367463 2.940776280946 1.692778433249 + 0.2974000000D-01 0.1000000000D+01 + Atom H5 Shell 34 P 1 bf 72 - 74 0.816911367463 2.940776280946 1.692778433249 + 0.7270000000D+00 0.1000000000D+01 + Atom H5 Shell 35 P 1 bf 75 - 77 0.816911367463 2.940776280946 1.692778433249 + 0.1410000000D+00 0.1000000000D+01 + Atom H6 Shell 36 S 3 bf 78 - 78 0.816911367463 2.940776280946 -1.692778433249 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H6 Shell 37 S 1 bf 79 - 79 0.816911367463 2.940776280946 -1.692778433249 + 0.1220000000D+00 0.1000000000D+01 + Atom H6 Shell 38 S 1 bf 80 - 80 0.816911367463 2.940776280946 -1.692778433249 + 0.2974000000D-01 0.1000000000D+01 + Atom H6 Shell 39 P 1 bf 81 - 83 0.816911367463 2.940776280946 -1.692778433249 + 0.7270000000D+00 0.1000000000D+01 + Atom H6 Shell 40 P 1 bf 84 - 86 0.816911367463 2.940776280946 -1.692778433249 + 0.1410000000D+00 0.1000000000D+01 + There are 62 symmetry adapted cartesian basis functions of A' symmetry. + There are 28 symmetry adapted cartesian basis functions of A" symmetry. + There are 58 symmetry adapted basis functions of A' symmetry. + There are 28 symmetry adapted basis functions of A" symmetry. + 86 basis functions, 168 primitive gaussians, 90 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 56.0459244567 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 18:20:53 2019, MaxMem= 13421772800 cpu: 0.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 86 RedAO= T EigKep= 5.42D-04 NBF= 58 28 + NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 58 28 + Leave Link 302 at Thu Apr 4 18:20:53 2019, MaxMem= 13421772800 cpu: 4.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 18:20:53 2019, MaxMem= 13421772800 cpu: 0.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.97D-02 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -437.486433364715 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") + (A') (A') (A") + Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') + (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') + (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") + (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') + (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') + (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') + (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') + (A') (A") (A') + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Thu Apr 4 18:20:54 2019, MaxMem= 13421772800 cpu: 4.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=10738605. + IVT= 45818 IEndB= 45818 NGot= 13421772800 MDV= 13414595685 + LenX= 13414595685 LenY= 13414587144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -437.629973771833 + DIIS: error= 2.55D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -437.629973771833 IErMin= 1 ErrMin= 2.55D-02 + ErrMax= 2.55D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-01 BMatP= 1.28D-01 + IDIUse=3 WtCom= 7.45D-01 WtEn= 2.55D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.483 Goal= None Shift= 0.000 + GapD= 0.483 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=6.94D-03 MaxDP=1.14D-01 OVMax= 1.26D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -437.710564347174 Delta-E= -0.080590575342 Rises=F Damp=F + DIIS: error= 1.49D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -437.710564347174 IErMin= 2 ErrMin= 1.49D-02 + ErrMax= 1.49D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-02 BMatP= 1.28D-01 + IDIUse=3 WtCom= 8.51D-01 WtEn= 1.49D-01 + Coeff-Com: 0.234D+00 0.766D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.199D+00 0.801D+00 + Gap= 0.398 Goal= None Shift= 0.000 + RMSDP=1.46D-03 MaxDP=3.38D-02 DE=-8.06D-02 OVMax= 4.49D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -437.729134424728 Delta-E= -0.018570077554 Rises=F Damp=F + DIIS: error= 3.06D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -437.729134424728 IErMin= 3 ErrMin= 3.06D-03 + ErrMax= 3.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.85D-04 BMatP= 1.89D-02 + IDIUse=3 WtCom= 9.69D-01 WtEn= 3.06D-02 + Coeff-Com: -0.253D-01 0.130D+00 0.896D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.245D-01 0.126D+00 0.899D+00 + Gap= 0.394 Goal= None Shift= 0.000 + RMSDP=3.70D-04 MaxDP=7.72D-03 DE=-1.86D-02 OVMax= 1.17D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -437.730223981720 Delta-E= -0.001089556992 Rises=F Damp=F + DIIS: error= 6.36D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -437.730223981720 IErMin= 4 ErrMin= 6.36D-04 + ErrMax= 6.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-05 BMatP= 8.85D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.36D-03 + Coeff-Com: -0.544D-03-0.349D-01-0.930D-01 0.113D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.541D-03-0.347D-01-0.924D-01 0.113D+01 + Gap= 0.392 Goal= None Shift= 0.000 + RMSDP=7.32D-05 MaxDP=1.00D-03 DE=-1.09D-03 OVMax= 2.44D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -437.730262177149 Delta-E= -0.000038195429 Rises=F Damp=F + DIIS: error= 1.11D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -437.730262177149 IErMin= 5 ErrMin= 1.11D-04 + ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-06 BMatP= 1.62D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 + Coeff-Com: 0.127D-02-0.783D-02-0.523D-01-0.774D-01 0.114D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.127D-02-0.783D-02-0.523D-01-0.773D-01 0.114D+01 + Gap= 0.392 Goal= None Shift= 0.000 + RMSDP=2.86D-05 MaxDP=5.44D-04 DE=-3.82D-05 OVMax= 8.83D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -437.730265399952 Delta-E= -0.000003222803 Rises=F Damp=F + DIIS: error= 2.52D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -437.730265399952 IErMin= 6 ErrMin= 2.52D-05 + ErrMax= 2.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-08 BMatP= 1.01D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.778D-04 0.220D-02 0.108D-01-0.178D-01-0.226D+00 0.123D+01 + Coeff: -0.778D-04 0.220D-02 0.108D-01-0.178D-01-0.226D+00 0.123D+01 + Gap= 0.392 Goal= None Shift= 0.000 + RMSDP=7.39D-06 MaxDP=9.66D-05 DE=-3.22D-06 OVMax= 1.99D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -437.730265554104 Delta-E= -0.000000154152 Rises=F Damp=F + DIIS: error= 7.26D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -437.730265554104 IErMin= 7 ErrMin= 7.26D-06 + ErrMax= 7.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-09 BMatP= 4.04D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.110D-03 0.449D-03 0.363D-02 0.688D-02-0.741D-01-0.372D-01 + Coeff-Com: 0.110D+01 + Coeff: -0.110D-03 0.449D-03 0.363D-02 0.688D-02-0.741D-01-0.372D-01 + Coeff: 0.110D+01 + Gap= 0.392 Goal= None Shift= 0.000 + RMSDP=1.90D-06 MaxDP=2.89D-05 DE=-1.54D-07 OVMax= 5.81D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -437.730265565752 Delta-E= -0.000000011648 Rises=F Damp=F + DIIS: error= 1.88D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -437.730265565752 IErMin= 8 ErrMin= 1.88D-06 + ErrMax= 1.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-10 BMatP= 3.40D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.224D-04-0.248D-03-0.140D-02-0.860D-04 0.332D-01-0.117D+00 + Coeff-Com: -0.107D+00 0.119D+01 + Coeff: 0.224D-04-0.248D-03-0.140D-02-0.860D-04 0.332D-01-0.117D+00 + Coeff: -0.107D+00 0.119D+01 + Gap= 0.392 Goal= None Shift= 0.000 + RMSDP=6.47D-07 MaxDP=8.17D-06 DE=-1.16D-08 OVMax= 2.38D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -437.730265566879 Delta-E= -0.000000001127 Rises=F Damp=F + DIIS: error= 3.99D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -437.730265566879 IErMin= 9 ErrMin= 3.99D-07 + ErrMax= 3.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-11 BMatP= 2.88D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.161D-05 0.474D-04 0.227D-03-0.724D-03-0.397D-02 0.339D-01 + Coeff-Com: -0.439D-01-0.301D+00 0.132D+01 + Coeff: -0.161D-05 0.474D-04 0.227D-03-0.724D-03-0.397D-02 0.339D-01 + Coeff: -0.439D-01-0.301D+00 0.132D+01 + Gap= 0.392 Goal= None Shift= 0.000 + RMSDP=1.74D-07 MaxDP=2.27D-06 DE=-1.13D-09 OVMax= 5.85D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -437.730265566938 Delta-E= -0.000000000059 Rises=F Damp=F + DIIS: error= 7.08D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -437.730265566938 IErMin=10 ErrMin= 7.08D-08 + ErrMax= 7.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-13 BMatP= 1.57D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.975D-06 0.113D-04 0.658D-04-0.298D-04-0.140D-02 0.549D-02 + Coeff-Com: 0.369D-02-0.549D-01 0.302D-01 0.102D+01 + Coeff: -0.975D-06 0.113D-04 0.658D-04-0.298D-04-0.140D-02 0.549D-02 + Coeff: 0.369D-02-0.549D-01 0.302D-01 0.102D+01 + Gap= 0.392 Goal= None Shift= 0.000 + RMSDP=2.44D-08 MaxDP=3.27D-07 DE=-5.87D-11 OVMax= 7.97D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -437.730265566936 Delta-E= 0.000000000001 Rises=F Damp=F + DIIS: error= 2.84D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=10 EnMin= -437.730265566938 IErMin=11 ErrMin= 2.84D-08 + ErrMax= 2.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-14 BMatP= 4.76D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.249D-06-0.526D-05-0.251D-04 0.588D-04 0.488D-03-0.336D-02 + Coeff-Com: 0.308D-02 0.296D-01-0.102D+00-0.136D+00 0.121D+01 + Coeff: 0.249D-06-0.526D-05-0.251D-04 0.588D-04 0.488D-03-0.336D-02 + Coeff: 0.308D-02 0.296D-01-0.102D+00-0.136D+00 0.121D+01 + Gap= 0.392 Goal= None Shift= 0.000 + RMSDP=8.07D-09 MaxDP=1.09D-07 DE= 1.36D-12 OVMax= 1.93D-07 + + SCF Done: E(ROHF) = -437.730265567 A.U. after 11 cycles + NFock= 11 Conv=0.81D-08 -V/T= 2.0003 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 4.375977579290D+02 PE=-1.152059838926D+03 EE= 2.206858909730D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Thu Apr 4 18:20:54 2019, MaxMem= 13421772800 cpu: 16.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.97D-02 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.33D-04 + Largest core mixing into a valence orbital is 9.98D-05 + Largest valence mixing into a core orbital is 3.33D-04 + Largest core mixing into a valence orbital is 9.98D-05 + Range of M.O.s used for correlation: 7 86 + NBasis= 86 NAE= 13 NBE= 13 NFC= 6 NFV= 0 + NROrb= 80 NOA= 7 NOB= 7 NVA= 73 NVB= 73 + + **** Warning!!: The largest alpha MO coefficient is 0.16086998D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.16086998D+02 + + Singles contribution to E2= -0.3121496582D-14 + Leave Link 801 at Thu Apr 4 18:20:55 2019, MaxMem= 13421772800 cpu: 5.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 13421425424 + LASXX= 845490 LTotXX= 845490 LenRXX= 1733223 + LTotAB= 887733 MaxLAS= 1943760 LenRXY= 0 + NonZer= 2578713 LenScr= 4325376 LnRSAI= 1943760 + LnScr1= 3604480 LExtra= 0 Total= 11606839 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 13421425424 + LASXX= 845490 LTotXX= 845490 LenRXX= 1584998 + LTotAB= 739508 MaxLAS= 1943760 LenRXY= 0 + NonZer= 2430488 LenScr= 4325376 LnRSAI= 1943760 + LnScr1= 3604480 LExtra= 0 Total= 11458614 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1437372360D-01 E2= -0.3388666165D-01 + alpha-beta T2 = 0.9164011999D-01 E2= -0.2343761034D+00 + beta-beta T2 = 0.1437372360D-01 E2= -0.3388666165D-01 + ANorm= 0.1058483617D+01 + E2 = -0.3021494267D+00 EUMP2 = -0.43803241499361D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.43773026557D+03 E(PMP2)= -0.43803241499D+03 + Leave Link 804 at Thu Apr 4 18:20:55 2019, MaxMem= 13421772800 cpu: 17.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=10694217. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.38792516D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 8.5164376D-02 conv= 1.00D-05. + RLE energy= -0.2952982185 + E3= -0.31782353D-01 EROMP3= -0.43806419735D+03 + E4(SDQ)= -0.32355134D-02 ROMP4(SDQ)= -0.43806743286D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.29513926 E(Corr)= -438.02540483 + NORM(A)= 0.10555414D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.6600372D-01 conv= 1.00D-05. + RLE energy= -0.3026853238 + DE(Corr)= -0.32639173 E(CORR)= -438.05665729 Delta=-3.13D-02 + NORM(A)= 0.10583091D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.8429609D-01 conv= 1.00D-05. + RLE energy= -0.3213778899 + DE(Corr)= -0.32828557 E(CORR)= -438.05855113 Delta=-1.89D-03 + NORM(A)= 0.10667457D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.8518207D-01 conv= 1.00D-05. + RLE energy= -0.3384404042 + DE(Corr)= -0.33295533 E(CORR)= -438.06322090 Delta=-4.67D-03 + NORM(A)= 0.10761949D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.6164039D-02 conv= 1.00D-05. + RLE energy= -0.3375044409 + DE(Corr)= -0.33758809 E(CORR)= -438.06785366 Delta=-4.63D-03 + NORM(A)= 0.10757324D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.3295796D-03 conv= 1.00D-05. + RLE energy= -0.3373073693 + DE(Corr)= -0.33735355 E(CORR)= -438.06761911 Delta= 2.35D-04 + NORM(A)= 0.10756330D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 7.6160225D-04 conv= 1.00D-05. + RLE energy= -0.3373082851 + DE(Corr)= -0.33730707 E(CORR)= -438.06757264 Delta= 4.65D-05 + NORM(A)= 0.10756369D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.9865302D-04 conv= 1.00D-05. + RLE energy= -0.3373081348 + DE(Corr)= -0.33730907 E(CORR)= -438.06757464 Delta=-2.00D-06 + NORM(A)= 0.10756360D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 9.4668634D-05 conv= 1.00D-05. + RLE energy= -0.3373081836 + DE(Corr)= -0.33730776 E(CORR)= -438.06757333 Delta= 1.31D-06 + NORM(A)= 0.10756363D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.6248672D-05 conv= 1.00D-05. + RLE energy= -0.3373080221 + DE(Corr)= -0.33730802 E(CORR)= -438.06757358 Delta=-2.54D-07 + NORM(A)= 0.10756362D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.1178752D-05 conv= 1.00D-05. + RLE energy= -0.3373079249 + DE(Corr)= -0.33730793 E(CORR)= -438.06757350 Delta= 8.37D-08 + NORM(A)= 0.10756362D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.5346253D-06 conv= 1.00D-05. + RLE energy= -0.3373079106 + DE(Corr)= -0.33730791 E(CORR)= -438.06757348 Delta= 1.95D-08 + NORM(A)= 0.10756362D+01 + CI/CC converged in 12 iterations to DelEn= 1.95D-08 Conv= 1.00D-07 ErrA1= 3.53D-06 Conv= 1.00D-05 + Largest amplitude= 2.61D-02 + Time for triples= 3688.46 seconds. + T4(CCSD)= -0.10825693D-01 + T5(CCSD)= 0.23189776D-03 + CCSD(T)= -0.43807816728D+03 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 18:24:08 2019, MaxMem= 13421772800 cpu: 4442.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") + (A') (A') (A") + Virtual (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') + (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') + (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') + (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') + (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') + (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') + (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') + (A') (A") (A') + The electronic state is 1-A'. + Alpha occ. eigenvalues -- -91.95683 -11.26799 -8.95834 -6.64046 -6.63908 + Alpha occ. eigenvalues -- -6.63691 -1.03650 -0.86844 -0.60675 -0.59114 + Alpha occ. eigenvalues -- -0.52676 -0.45871 -0.35725 + Alpha virt. eigenvalues -- 0.03498 0.04972 0.05842 0.06276 0.10284 + Alpha virt. eigenvalues -- 0.11919 0.13821 0.14356 0.16100 0.16257 + Alpha virt. eigenvalues -- 0.16997 0.21460 0.24789 0.26331 0.26595 + Alpha virt. eigenvalues -- 0.28381 0.33141 0.34424 0.37379 0.38412 + Alpha virt. eigenvalues -- 0.41913 0.43988 0.44699 0.48550 0.49354 + Alpha virt. eigenvalues -- 0.51913 0.55121 0.55368 0.57216 0.58931 + Alpha virt. eigenvalues -- 0.60731 0.61854 0.63625 0.64248 0.66382 + Alpha virt. eigenvalues -- 0.66707 0.69239 0.76116 0.77449 0.93034 + Alpha virt. eigenvalues -- 0.95889 0.97802 1.02861 1.08056 1.10376 + Alpha virt. eigenvalues -- 1.16212 1.16655 1.21375 1.23164 1.26057 + Alpha virt. eigenvalues -- 1.32666 1.39838 1.41846 1.42428 1.66584 + Alpha virt. eigenvalues -- 1.77868 1.79794 1.87004 1.89521 1.91226 + Alpha virt. eigenvalues -- 2.05421 2.06417 2.10466 2.20351 2.21183 + Alpha virt. eigenvalues -- 2.22154 2.39100 2.43676 2.50768 2.54256 + Alpha virt. eigenvalues -- 2.82735 2.91682 2.94175 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -91.95683 -11.26799 -8.95834 -6.64046 -6.63908 + 1 1 C 1S -0.00001 0.99764 -0.00015 0.00008 -0.00012 + 2 2S -0.00005 0.02059 -0.00030 -0.00022 0.00014 + 3 3S 0.00012 -0.02904 0.00112 0.00060 -0.00003 + 4 4S -0.00022 -0.01031 -0.00395 0.00036 -0.00010 + 5 5PX -0.00001 -0.00006 -0.00007 0.00003 0.00005 + 6 5PY 0.00002 -0.00039 0.00011 0.00014 -0.00023 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00021 0.00031 0.00324 -0.00013 -0.00051 + 9 6PY -0.00095 0.00300 -0.01260 0.00036 -0.00075 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX -0.00001 0.00003 -0.00051 -0.00002 -0.00026 + 12 7PY -0.00004 0.00111 -0.00012 -0.00031 -0.00007 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00018 0.00015 -0.00001 -0.00009 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00002 0.00031 0.00041 -0.00003 -0.00010 + 18 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-0.049159 -0.049159 + 3 H -0.099250 0.320371 0.703618 0.019484 -0.026789 -0.026789 + 4 H 0.438822 -0.126822 0.019484 0.918720 -0.088930 -0.088930 + 5 H 0.402138 -0.049159 -0.026789 -0.088930 0.962602 -0.134638 + 6 H 0.402138 -0.049159 -0.026789 -0.088930 -0.134638 0.962602 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C -0.005237 0.000000 + 2 S 0.098673 0.000000 + 3 H 0.109355 0.000000 + 4 H -0.072343 0.000000 + 5 H -0.065224 0.000000 + 6 H -0.065224 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C -0.208028 0.000000 + 2 S 0.208028 0.000000 + Electronic spatial extent (au): = 146.0888 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.7912 Y= 1.5292 Z= 0.0000 Tot= 1.7217 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -19.3695 YY= -20.5791 ZZ= -22.9815 + XY= -1.3328 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.6072 YY= 0.3976 ZZ= -2.0048 + XY= -1.3328 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.9338 YYY= 0.2630 ZZZ= 0.0000 XYY= 1.4505 + XXY= 0.0036 XXZ= 0.0000 XZZ= 0.9710 YZZ= 3.0451 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -34.9808 YYYY= -137.1138 ZZZZ= -37.7695 XXXY= -0.9080 + XXXZ= 0.0000 YYYX= 0.4974 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -27.9341 XXZZ= -12.9758 YYZZ= -29.5749 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.6584 + N-N= 5.604592445669D+01 E-N=-1.152059838872D+03 KE= 4.375977579290D+02 + Symmetry A' KE= 3.970558274828D+02 + Symmetry A" KE= 4.054193044619D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -91.956830 121.179076 + 2 O -11.267986 16.030087 + 3 O -8.958340 18.694355 + 4 O -6.640458 17.576367 + 5 O -6.639082 17.587110 + 6 O -6.636911 17.604841 + 7 O -1.036501 1.655207 + 8 O -0.868437 1.734090 + 9 O -0.606748 1.068622 + 10 O -0.591137 0.971356 + 11 O -0.526757 1.334396 + 12 O -0.458712 1.668604 + 13 O -0.357252 1.694769 + 14 V 0.034980 0.107938 + 15 V 0.049723 0.106011 + 16 V 0.058423 0.084191 + 17 V 0.062761 0.113336 + 18 V 0.102844 0.209633 + 19 V 0.119186 0.202634 + 20 V 0.138210 0.184840 + 21 V 0.143557 0.227059 + 22 V 0.160998 0.232640 + 23 V 0.162575 0.420892 + 24 V 0.169970 0.336997 + 25 V 0.214603 0.802929 + 26 V 0.247889 1.022830 + 27 V 0.263313 0.521483 + 28 V 0.265950 0.618438 + 29 V 0.283815 0.761306 + 30 V 0.331410 0.570522 + 31 V 0.344242 0.584366 + 32 V 0.373787 0.508646 + 33 V 0.384116 0.672443 + 34 V 0.419130 0.673060 + 35 V 0.439877 0.725603 + 36 V 0.446993 0.655748 + 37 V 0.485495 0.747583 + 38 V 0.493537 0.568315 + 39 V 0.519126 0.698126 + 40 V 0.551213 1.026087 + 41 V 0.553683 0.766365 + 42 V 0.572158 0.749622 + 43 V 0.589310 1.003754 + 44 V 0.607309 0.953306 + 45 V 0.618538 1.267654 + 46 V 0.636250 0.919394 + 47 V 0.642482 0.928886 + 48 V 0.663817 0.867769 + 49 V 0.667073 0.843616 + 50 V 0.692386 1.046761 + 51 V 0.761164 1.125392 + 52 V 0.774487 1.154560 + 53 V 0.930341 2.402021 + 54 V 0.958891 2.749704 + 55 V 0.978020 2.399192 + 56 V 1.028613 2.032597 + 57 V 1.080562 2.298385 + 58 V 1.103756 2.245481 + 59 V 1.162116 2.235432 + 60 V 1.166551 1.936511 + 61 V 1.213746 1.897655 + 62 V 1.231636 2.196206 + 63 V 1.260565 2.035911 + 64 V 1.326663 2.350652 + 65 V 1.398385 2.752315 + 66 V 1.418457 2.157629 + 67 V 1.424279 2.264237 + 68 V 1.665838 3.263783 + 69 V 1.778683 2.278227 + 70 V 1.797941 2.332298 + 71 V 1.870039 2.245230 + 72 V 1.895214 2.346358 + 73 V 1.912265 2.380280 + 74 V 2.054210 2.495571 + 75 V 2.064167 2.791966 + 76 V 2.104659 2.645636 + 77 V 2.203508 3.049234 + 78 V 2.211831 3.036747 + 79 V 2.221543 3.185452 + 80 V 2.391000 3.553498 + 81 V 2.436763 3.130972 + 82 V 2.507678 2.972749 + 83 V 2.542560 3.068168 + 84 V 2.827350 4.162030 + 85 V 2.916824 4.435308 + 86 V 2.941748 4.417159 + Total kinetic energy from orbitals= 4.375977579290D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 S(33) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + 6 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 S(33) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 18:24:08 2019, MaxMem= 13421772800 cpu: 5.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\C1H4S1\LOOS\04-Apr-20 + 19\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\C\S,1,1.82939 + 003\H,2,1.34584251,1,97.1035912\H,1,1.09139903,2,106.02325623,3,180.,0 + \X,1,1.,2,129.48465195,3,0.,0\H,1,1.09069821,5,55.21415843,2,90.,0\H,1 + ,1.09069821,5,55.21415843,2,-90.,0\\Version=ES64L-G09RevD.01\State=1-A + '\HF=-437.7302656\MP2=-438.032415\MP3=-438.0641973\PUHF=-437.7302656\P + MP2-0=-438.032415\MP4SDQ=-438.0674329\CCSD=-438.0675735\CCSD(T)=-438.0 + 781673\RMSD=8.073e-09\PG=CS [SG(C1H2S1),X(H2)]\\@ + + + WHEN HAVING A MEETING OF THE MINDS, + MAKE SURE YOU HAVE THE EQUIPMENT FOR IT. + Job cpu time: 0 days 1 hours 15 minutes 7.9 seconds. + File lengths (MBytes): RWF= 183 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 18:24:08 2019. diff --git a/G09/Large_core/Molecules/avdz/CH4.out b/G09/Large_core/Molecules/avdz/CH4.out new file mode 100644 index 0000000..866c2e1 --- /dev/null +++ b/G09/Large_core/Molecules/avdz/CH4.out @@ -0,0 +1,2796 @@ + Entering Gaussian System, Link 0=g09 + Input=CH4.inp + Output=CH4.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-101175.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 101176. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 18:24:08 2019, MaxMem= 13421772800 cpu: 2.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + H 1 RCH + H 1 RCH 2 109.47122 + H 1 RCH 2 109.47122 3 109.47122 1 + H 1 RCH 2 109.47122 3 109.47122 -1 + Variables: + RCH 1.09185 + + 5 tetrahedral angles replaced. + NAtoms= 5 NQM= 5 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + 5 tetrahedral angles replaced. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 + IAtWgt= 12 1 1 1 1 + AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Thu Apr 4 18:24:08 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.091854 + 3 1 0 1.029410 0.000000 -0.363951 + 4 1 0 -0.514705 0.891495 -0.363951 + 5 1 0 -0.514705 -0.891495 -0.363951 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.091854 0.000000 + 3 H 1.091854 1.782990 0.000000 + 4 H 1.091854 1.782990 1.782990 0.000000 + 5 H 1.091854 1.782990 1.782990 1.782990 0.000000 + Stoichiometry CH4 + Framework group TD[O(C),4C3(H)] + Deg. of freedom 1 + Full point group TD NOp 24 + Largest Abelian subgroup D2 NOp 4 + Largest concise Abelian subgroup D2 NOp 4 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 1 0 0.630382 0.630382 0.630382 + 3 1 0 -0.630382 -0.630382 0.630382 + 4 1 0 0.630382 -0.630382 -0.630382 + 5 1 0 -0.630382 0.630382 -0.630382 + --------------------------------------------------------------------- + Rotational constants (GHZ): 157.7371648 157.7371648 157.7371648 + Leave Link 202 at Thu Apr 4 18:24:08 2019, MaxMem= 13421772800 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 53 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.4690000000D-01 0.1000000000D+01 + Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 + 0.4041000000D-01 0.1000000000D+01 + Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.5500000000D+00 0.1000000000D+01 + Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000 + 0.1510000000D+00 0.1000000000D+01 + Atom H2 Shell 10 S 3 bf 24 - 24 1.191249925884 1.191249925884 1.191249925884 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 11 S 1 bf 25 - 25 1.191249925884 1.191249925884 1.191249925884 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 12 S 1 bf 26 - 26 1.191249925884 1.191249925884 1.191249925884 + 0.2974000000D-01 0.1000000000D+01 + Atom H2 Shell 13 P 1 bf 27 - 29 1.191249925884 1.191249925884 1.191249925884 + 0.7270000000D+00 0.1000000000D+01 + Atom H2 Shell 14 P 1 bf 30 - 32 1.191249925884 1.191249925884 1.191249925884 + 0.1410000000D+00 0.1000000000D+01 + Atom H3 Shell 15 S 3 bf 33 - 33 -1.191249925884 -1.191249925884 1.191249925884 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 16 S 1 bf 34 - 34 -1.191249925884 -1.191249925884 1.191249925884 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 17 S 1 bf 35 - 35 -1.191249925884 -1.191249925884 1.191249925884 + 0.2974000000D-01 0.1000000000D+01 + Atom H3 Shell 18 P 1 bf 36 - 38 -1.191249925884 -1.191249925884 1.191249925884 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 19 P 1 bf 39 - 41 -1.191249925884 -1.191249925884 1.191249925884 + 0.1410000000D+00 0.1000000000D+01 + Atom H4 Shell 20 S 3 bf 42 - 42 1.191249925884 -1.191249925884 -1.191249925884 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 21 S 1 bf 43 - 43 1.191249925884 -1.191249925884 -1.191249925884 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 22 S 1 bf 44 - 44 1.191249925884 -1.191249925884 -1.191249925884 + 0.2974000000D-01 0.1000000000D+01 + Atom H4 Shell 23 P 1 bf 45 - 47 1.191249925884 -1.191249925884 -1.191249925884 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 24 P 1 bf 48 - 50 1.191249925884 -1.191249925884 -1.191249925884 + 0.1410000000D+00 0.1000000000D+01 + Atom H5 Shell 25 S 3 bf 51 - 51 -1.191249925884 1.191249925884 -1.191249925884 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H5 Shell 26 S 1 bf 52 - 52 -1.191249925884 1.191249925884 -1.191249925884 + 0.1220000000D+00 0.1000000000D+01 + Atom H5 Shell 27 S 1 bf 53 - 53 -1.191249925884 1.191249925884 -1.191249925884 + 0.2974000000D-01 0.1000000000D+01 + Atom H5 Shell 28 P 1 bf 54 - 56 -1.191249925884 1.191249925884 -1.191249925884 + 0.7270000000D+00 0.1000000000D+01 + Atom H5 Shell 29 P 1 bf 57 - 59 -1.191249925884 1.191249925884 -1.191249925884 + 0.1410000000D+00 0.1000000000D+01 + There are 19 symmetry adapted cartesian basis functions of A symmetry. + There are 14 symmetry adapted cartesian basis functions of B1 symmetry. + There are 14 symmetry adapted cartesian basis functions of B2 symmetry. + There are 14 symmetry adapted cartesian basis functions of B3 symmetry. + There are 17 symmetry adapted basis functions of A symmetry. + There are 14 symmetry adapted basis functions of B1 symmetry. + There are 14 symmetry adapted basis functions of B2 symmetry. + There are 14 symmetry adapted basis functions of B3 symmetry. + 59 basis functions, 87 primitive gaussians, 61 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 13.4125731779 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 18:24:08 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 59 RedAO= T EigKep= 4.60D-04 NBF= 17 14 14 14 + NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 17 14 14 14 + Leave Link 302 at Thu Apr 4 18:24:09 2019, MaxMem= 13421772800 cpu: 3.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 18:24:09 2019, MaxMem= 13421772800 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.97D-02 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -40.3716685165543 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (T2) (T2) (T2) + Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) + (T2) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) + (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) + (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) + (T1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) + (A1) (T2) (T2) (T2) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Thu Apr 4 18:24:09 2019, MaxMem= 13421772800 cpu: 4.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2453499. + IVT= 32497 IEndB= 32497 NGot= 13421772800 MDV= 13420949701 + LenX= 13420949701 LenY= 13420945539 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1770 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -40.0762921007766 + DIIS: error= 5.21D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -40.0762921007766 IErMin= 1 ErrMin= 5.21D-02 + ErrMax= 5.21D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-01 BMatP= 1.25D-01 + IDIUse=3 WtCom= 4.79D-01 WtEn= 5.21D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.519 Goal= None Shift= 0.000 + GapD= 0.519 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=9.15D-03 MaxDP=1.34D-01 OVMax= 1.45D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -40.1801335767956 Delta-E= -0.103841476019 Rises=F Damp=F + DIIS: error= 2.30D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -40.1801335767956 IErMin= 2 ErrMin= 2.30D-02 + ErrMax= 2.30D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-02 BMatP= 1.25D-01 + IDIUse=3 WtCom= 7.70D-01 WtEn= 2.30D-01 + Coeff-Com: 0.266D+00 0.734D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.205D+00 0.795D+00 + Gap= 0.591 Goal= None Shift= 0.000 + RMSDP=1.76D-03 MaxDP=3.45D-02 DE=-1.04D-01 OVMax= 4.43D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -40.1992343403468 Delta-E= -0.019100763551 Rises=F Damp=F + DIIS: error= 2.24D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -40.1992343403468 IErMin= 3 ErrMin= 2.24D-03 + ErrMax= 2.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-04 BMatP= 1.98D-02 + IDIUse=3 WtCom= 9.78D-01 WtEn= 2.24D-02 + Coeff-Com: -0.371D-01 0.219D-01 0.102D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.363D-01 0.214D-01 0.101D+01 + Gap= 0.580 Goal= None Shift= 0.000 + RMSDP=2.78D-04 MaxDP=4.89D-03 DE=-1.91D-02 OVMax= 6.51D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -40.1996046406022 Delta-E= -0.000370300255 Rises=F Damp=F + DIIS: error= 4.92D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -40.1996046406022 IErMin= 4 ErrMin= 4.92D-04 + ErrMax= 4.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-06 BMatP= 2.80D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.92D-03 + Coeff-Com: 0.115D-01-0.219D-01-0.405D+00 0.142D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.114D-01-0.218D-01-0.403D+00 0.141D+01 + Gap= 0.580 Goal= None Shift= 0.000 + RMSDP=5.11D-05 MaxDP=5.69D-04 DE=-3.70D-04 OVMax= 1.64D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -40.1996167425889 Delta-E= -0.000012101987 Rises=F Damp=F + DIIS: error= 2.87D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -40.1996167425889 IErMin= 5 ErrMin= 2.87D-05 + ErrMax= 2.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-08 BMatP= 4.41D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.214D-02 0.429D-02 0.815D-01-0.333D+00 0.125D+01 + Coeff: -0.214D-02 0.429D-02 0.815D-01-0.333D+00 0.125D+01 + Gap= 0.580 Goal= None Shift= 0.000 + RMSDP=5.97D-06 MaxDP=7.75D-05 DE=-1.21D-05 OVMax= 1.32D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -40.1996168163879 Delta-E= -0.000000073799 Rises=F Damp=F + DIIS: error= 1.47D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -40.1996168163879 IErMin= 6 ErrMin= 1.47D-06 + ErrMax= 1.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 2.94D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.238D-03-0.446D-03-0.901D-02 0.377D-01-0.165D+00 0.114D+01 + Coeff: 0.238D-03-0.446D-03-0.901D-02 0.377D-01-0.165D+00 0.114D+01 + Gap= 0.580 Goal= None Shift= 0.000 + RMSDP=1.68D-06 MaxDP=2.19D-05 DE=-7.38D-08 OVMax= 6.55D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -40.1996168166433 Delta-E= -0.000000000255 Rises=F Damp=F + DIIS: error= 1.83D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -40.1996168166433 IErMin= 7 ErrMin= 1.83D-07 + ErrMax= 1.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-12 BMatP= 1.06D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.464D-06-0.871D-05-0.455D-04 0.179D-03-0.785D-03-0.131D+00 + Coeff-Com: 0.113D+01 + Coeff: 0.464D-06-0.871D-05-0.455D-04 0.179D-03-0.785D-03-0.131D+00 + Coeff: 0.113D+01 + Gap= 0.580 Goal= None Shift= 0.000 + RMSDP=2.30D-07 MaxDP=2.90D-06 DE=-2.55D-10 OVMax= 9.59D-07 + + Cycle 8 Pass 1 IDiag 1: + E= -40.1996168166476 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 1.64D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -40.1996168166476 IErMin= 8 ErrMin= 1.64D-08 + ErrMax= 1.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-15 BMatP= 1.72D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.257D-07 0.974D-06 0.510D-05-0.271D-04 0.226D-03 0.168D-01 + Coeff-Com: -0.165D+00 0.115D+01 + Coeff: 0.257D-07 0.974D-06 0.510D-05-0.271D-04 0.226D-03 0.168D-01 + Coeff: -0.165D+00 0.115D+01 + Gap= 0.580 Goal= None Shift= 0.000 + RMSDP=6.38D-09 MaxDP=5.56D-08 DE=-4.36D-12 OVMax= 2.86D-08 + + SCF Done: E(ROHF) = -40.1996168166 A.U. after 8 cycles + NFock= 8 Conv=0.64D-08 -V/T= 2.0024 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 4.010502534002D+01 PE=-1.197515769392D+02 EE= 2.603436160464D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Thu Apr 4 18:24:09 2019, MaxMem= 13421772800 cpu: 10.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 24 NOp2=4 NOpUse= 24 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.97D-02 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.04D-04 + Largest core mixing into a valence orbital is 3.24D-05 + Largest valence mixing into a core orbital is 1.04D-04 + Largest core mixing into a valence orbital is 3.24D-05 + Range of M.O.s used for correlation: 2 59 + NBasis= 59 NAE= 5 NBE= 5 NFC= 1 NFV= 0 + NROrb= 58 NOA= 4 NOB= 4 NVA= 54 NVB= 54 + + **** Warning!!: The largest alpha MO coefficient is 0.19023770D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.19023770D+02 + + Singles contribution to E2= -0.4142900049D-16 + Leave Link 801 at Thu Apr 4 18:24:10 2019, MaxMem= 13421772800 cpu: 4.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 13421532384 + LASXX= 91455 LTotXX= 91455 LenRXX= 188173 + LTotAB= 96718 MaxLAS= 183976 LenRXY= 0 + NonZer= 279628 LenScr= 786432 LnRSAI= 183976 + LnScr1= 720896 LExtra= 0 Total= 1879477 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 4 LenV= 13421532384 + LASXX= 91455 LTotXX= 91455 LenRXX= 175401 + LTotAB= 83946 MaxLAS= 183976 LenRXY= 0 + NonZer= 266856 LenScr= 786432 LnRSAI= 183976 + LnScr1= 720896 LExtra= 0 Total= 1866705 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.5809942179D-02 E2= -0.1593332812D-01 + alpha-beta T2 = 0.4578542653D-01 E2= -0.1361399827D+00 + beta-beta T2 = 0.5809942179D-02 E2= -0.1593332812D-01 + ANorm= 0.1028302150D+01 + E2 = -0.1680066390D+00 EUMP2 = -0.40367623455600D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.40199616817D+02 E(PMP2)= -0.40367623456D+02 + Leave Link 804 at Thu Apr 4 18:24:10 2019, MaxMem= 13421772800 cpu: 4.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2394068. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1770 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + MP4(R+Q)= 0.23411181D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.6009626D-02 conv= 1.00D-05. + RLE energy= -0.1650859951 + E3= -0.20438866D-01 EROMP3= -0.40388062321D+02 + E4(SDQ)= -0.26495036D-02 ROMP4(SDQ)= -0.40390711825D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.16503432 E(Corr)= -40.364651141 + NORM(A)= 0.10272193D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.9351957D-01 conv= 1.00D-05. + RLE energy= -0.1684364769 + DE(Corr)= -0.18513709 E(CORR)= -40.384753906 Delta=-2.01D-02 + NORM(A)= 0.10283510D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.7030650D-01 conv= 1.00D-05. + RLE energy= -0.1824582001 + DE(Corr)= -0.18589526 E(CORR)= -40.385512072 Delta=-7.58D-04 + NORM(A)= 0.10339262D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 6.9458084D-02 conv= 1.00D-05. + RLE energy= -0.1932210740 + DE(Corr)= -0.18917488 E(CORR)= -40.388791695 Delta=-3.28D-03 + NORM(A)= 0.10391276D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.3650208D-02 conv= 1.00D-05. + RLE energy= -0.1918451561 + DE(Corr)= -0.19182214 E(CORR)= -40.391438953 Delta=-2.65D-03 + NORM(A)= 0.10384609D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 3.2880969D-03 conv= 1.00D-05. + RLE energy= -0.1913987628 + DE(Corr)= -0.19150331 E(CORR)= -40.391120131 Delta= 3.19D-04 + NORM(A)= 0.10382411D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.1254114D-04 conv= 1.00D-05. + RLE energy= -0.1914019876 + DE(Corr)= -0.19140017 E(CORR)= -40.391016987 Delta= 1.03D-04 + NORM(A)= 0.10382430D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 4.8344061D-05 conv= 1.00D-05. + RLE energy= -0.1914009349 + DE(Corr)= -0.19140139 E(CORR)= -40.391018209 Delta=-1.22D-06 + NORM(A)= 0.10382421D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.1949440D-05 conv= 1.00D-05. + RLE energy= -0.1914009044 + DE(Corr)= -0.19140087 E(CORR)= -40.391017690 Delta= 5.19D-07 + NORM(A)= 0.10382421D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 3.5327922D-06 conv= 1.00D-05. + RLE energy= -0.1914009022 + DE(Corr)= -0.19140090 E(CORR)= -40.391017721 Delta=-3.01D-08 + NORM(A)= 0.10382421D+01 + CI/CC converged in 10 iterations to DelEn=-3.01D-08 Conv= 1.00D-07 ErrA1= 3.53D-06 Conv= 1.00D-05 + Largest amplitude= 2.06D-02 + Time for triples= 2993.25 seconds. + T4(CCSD)= -0.46167363D-02 + T5(CCSD)= 0.10896391D-03 + CCSD(T)= -0.40395525493D+02 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 18:26:28 2019, MaxMem= 13421772800 cpu: 3196.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (T2) (T2) (T2) + Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) + (T2) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) + (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) + (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) + (T1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) + (A1) (T2) (T2) (T2) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -11.21670 -0.94255 -0.54322 -0.54322 -0.54322 + Alpha virt. eigenvalues -- 0.03697 0.06372 0.06372 0.06372 0.14615 + Alpha virt. eigenvalues -- 0.14615 0.14615 0.17426 0.30003 0.30003 + Alpha virt. eigenvalues -- 0.30003 0.30617 0.30617 0.41772 0.44016 + Alpha virt. eigenvalues -- 0.44016 0.44016 0.52242 0.52242 0.52242 + Alpha virt. eigenvalues -- 0.56743 0.60722 0.60722 0.60722 0.66711 + Alpha virt. eigenvalues -- 0.66711 0.66711 0.73355 0.73355 0.98623 + Alpha virt. eigenvalues -- 0.98623 0.98623 1.12279 1.34483 1.34483 + Alpha virt. eigenvalues -- 1.34483 1.74040 1.74040 1.88901 1.88901 + Alpha virt. eigenvalues -- 1.88901 1.98568 2.20795 2.20795 2.20795 + Alpha virt. eigenvalues -- 2.28794 2.28794 2.28794 2.63095 2.63095 + Alpha virt. eigenvalues -- 2.82285 2.92309 2.92309 2.92309 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O + Eigenvalues -- -11.21670 -0.94255 -0.54322 -0.54322 -0.54322 + 1 1 C 1S 0.99757 -0.18675 0.00000 0.00000 0.00000 + 2 2S 0.02078 0.37247 0.00000 0.00000 0.00000 + 3 3S -0.02963 0.13190 0.00000 0.00000 0.00000 + 4 4S -0.00866 0.00158 0.00000 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.42598 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.42598 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.42598 + 8 6PX 0.00000 0.00000 0.10993 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.10993 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.10993 + 11 7PX 0.00000 0.00000 -0.01265 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 -0.01265 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.01265 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.02758 0.00000 + 16 8D-1 0.00000 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17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.01369 0.00685 0.00685 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 -0.01399 -0.00699 -0.00699 0.00000 + 21 9D-1 -0.01399 -0.00699 -0.00699 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 -0.01399 -0.00699 -0.00699 0.00000 + 24 2 H 1S 0.75769 0.37885 0.37885 0.00000 + 25 2S 0.36396 0.18198 0.18198 0.00000 + 26 3S 0.00776 0.00388 0.00388 0.00000 + 27 4PX 0.01055 0.00527 0.00527 0.00000 + 28 4PY 0.01055 0.00527 0.00527 0.00000 + 29 4PZ 0.01055 0.00527 0.00527 0.00000 + 30 5PX -0.00783 -0.00392 -0.00392 0.00000 + 31 5PY -0.00783 -0.00392 -0.00392 0.00000 + 32 5PZ -0.00783 -0.00392 -0.00392 0.00000 + 33 3 H 1S 0.75769 0.37885 0.37885 0.00000 + 34 2S 0.36396 0.18198 0.18198 0.00000 + 35 3S 0.00776 0.00388 0.00388 0.00000 + 36 4PX 0.01055 0.00527 0.00527 0.00000 + 37 4PY 0.01055 0.00527 0.00527 0.00000 + 38 4PZ 0.01055 0.00527 0.00527 0.00000 + 39 5PX -0.00783 -0.00392 -0.00392 0.00000 + 40 5PY -0.00783 -0.00392 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1.044362 -0.098423 -0.098423 + 4 H 0.388469 -0.098423 -0.098423 1.044362 -0.098423 + 5 H 0.388469 -0.098423 -0.098423 -0.098423 1.044362 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C 0.550248 0.000000 + 2 H -0.137562 0.000000 + 3 H -0.137562 0.000000 + 4 H -0.137562 0.000000 + 5 H -0.137562 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 0.000000 + Electronic spatial extent (au): = 35.8601 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -8.4429 YY= -8.4429 ZZ= -8.4429 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0000 YY= 0.0000 ZZ= 0.0000 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.7375 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -16.7901 YYYY= -16.7901 ZZZZ= -16.7901 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -5.0458 XXZZ= -5.0458 YYZZ= -5.0458 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.341257317792D+01 E-N=-1.197515770086D+02 KE= 4.010502534002D+01 + Symmetry A KE= 3.448998313037D+01 + Symmetry B1 KE= 1.871680736549D+00 + Symmetry B2 KE= 1.871680736549D+00 + Symmetry B3 KE= 1.871680736549D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -11.216703 16.027276 + 2 (A1)--O -0.942548 1.217716 + 3 (T2)--O -0.543221 0.935840 + 4 (T2)--O -0.543221 0.935840 + 5 (T2)--O -0.543221 0.935840 + 6 (A1)--V 0.036967 0.077930 + 7 (T2)--V 0.063721 0.081653 + 8 (T2)--V 0.063721 0.081653 + 9 (T2)--V 0.063721 0.081653 + 10 (T2)--V 0.146148 0.176507 + 11 (T2)--V 0.146148 0.176507 + 12 (T2)--V 0.146148 0.176507 + 13 (A1)--V 0.174260 0.329049 + 14 (T2)--V 0.300026 0.595004 + 15 (T2)--V 0.300026 0.595004 + 16 (T2)--V 0.300026 0.595004 + 17 (E)--V 0.306170 0.355456 + 18 (E)--V 0.306170 0.355456 + 19 (A1)--V 0.417723 0.745250 + 20 (T2)--V 0.440160 0.593249 + 21 (T2)--V 0.440160 0.593249 + 22 (T2)--V 0.440160 0.593249 + 23 (T1)--V 0.522419 0.553949 + 24 (T1)--V 0.522419 0.553949 + 25 (T1)--V 0.522419 0.553949 + 26 (A1)--V 0.567427 0.984081 + 27 (T2)--V 0.607216 0.786788 + 28 (T2)--V 0.607216 0.786788 + 29 (T2)--V 0.607216 0.786788 + 30 (T2)--V 0.667111 0.723125 + 31 (T2)--V 0.667111 0.723125 + 32 (T2)--V 0.667111 0.723125 + 33 (E)--V 0.733547 0.871535 + 34 (E)--V 0.733547 0.871535 + 35 (T2)--V 0.986228 2.051208 + 36 (T2)--V 0.986228 2.051208 + 37 (T2)--V 0.986228 2.051208 + 38 (A1)--V 1.122788 2.205882 + 39 (T2)--V 1.344833 2.046483 + 40 (T2)--V 1.344833 2.046483 + 41 (T2)--V 1.344833 2.046483 + 42 (E)--V 1.740400 2.187718 + 43 (E)--V 1.740400 2.187718 + 44 (T1)--V 1.889012 2.240302 + 45 (T1)--V 1.889012 2.240302 + 46 (T1)--V 1.889012 2.240302 + 47 (A1)--V 1.985684 2.635179 + 48 (T2)--V 2.207945 2.829269 + 49 (T2)--V 2.207945 2.829269 + 50 (T2)--V 2.207945 2.829269 + 51 (T2)--V 2.287936 2.884702 + 52 (T2)--V 2.287936 2.884702 + 53 (T2)--V 2.287936 2.884702 + 54 (E)--V 2.630947 3.046728 + 55 (E)--V 2.630947 3.046728 + 56 (A1)--V 2.822855 4.042566 + 57 (T2)--V 2.923091 4.404593 + 58 (T2)--V 2.923091 4.404593 + 59 (T2)--V 2.923091 4.404593 + Total kinetic energy from orbitals= 4.010502534002D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 18:26:29 2019, MaxMem= 13421772800 cpu: 5.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\C1H4\LOOS\04-Apr-2019 + \0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\C\H,1,1.0918541 + 9\H,1,1.09185419,2,109.47122063\H,1,1.09185419,2,109.47122063,3,109.47 + 122063,1\H,1,1.09185419,2,109.47122063,3,109.47122063,-1\\Version=ES64 + L-G09RevD.01\State=1-A1\HF=-40.1996168\MP2=-40.3676235\MP3=-40.3880623 + \PUHF=-40.1996168\PMP2-0=-40.3676235\MP4SDQ=-40.3907118\CCSD=-40.39101 + 77\CCSD(T)=-40.3955255\RMSD=6.384e-09\PG=TD [O(C1),4C3(H1)]\\@ + + + YOU WILL NEVER "FIND" TIME FOR ANYTHING. + IF YOU WANT TIME, YOU MUST MAKE IT. + + -- CHARLES BIXTON + Job cpu time: 0 days 0 hours 54 minutes 1.2 seconds. + File lengths (MBytes): RWF= 90 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 18:26:29 2019. diff --git a/G09/Large_core/Molecules/avdz/CH4O.out b/G09/Large_core/Molecules/avdz/CH4O.out new file mode 100644 index 0000000..8d1f6cc --- /dev/null +++ b/G09/Large_core/Molecules/avdz/CH4O.out @@ -0,0 +1,4683 @@ + Entering Gaussian System, Link 0=g09 + Input=CH4O.inp + Output=CH4O.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-101482.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 101483. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 18:26:29 2019, MaxMem= 13421772800 cpu: 2.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + O 1 AB + H 1 AH3 2 H3AB + H 2 BH9 1 H9BA 3 180. 0 + X 1 1. 2 BAH12 3 180. 0 + H 1 AH1 5 H1AH2 2 90. 0 + H 1 AH1 5 H1AH2 2 -90. 0 + Variables: + AB 1.41527 + AH1 1.10037 + AH3 1.09348 + BH9 0.96129 + H1AH2 54.13726 + BAH12 131.3151 + H3AB 106.94071 + H9BA 107.85114 + + NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 + IAtWgt= 12 16 1 1 1 1 + AtmWgt= 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 8.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Thu Apr 4 18:26:29 2019, MaxMem= 13421772800 cpu: 1.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.415268 + 3 1 0 1.046033 0.000000 -0.318621 + 4 1 0 -0.915011 0.000000 1.709947 + 5 1 0 -0.484190 -0.891768 -0.425597 + 6 1 0 -0.484190 0.891768 -0.425597 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 O 1.415268 0.000000 + 3 H 1.093482 2.024983 0.000000 + 4 H 1.939372 0.961292 2.821486 0.000000 + 5 H 1.100374 2.102017 1.774338 2.354019 0.000000 + 6 H 1.100374 2.102017 1.774338 2.354019 1.783537 + 6 + 6 H 0.000000 + Stoichiometry CH4O + Framework group CS[SG(CH2O),X(H2)] + Deg. of freedom 8 + Full point group CS NOp 2 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup CS NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.046520 0.659015 0.000000 + 2 8 0 -0.046520 -0.756253 0.000000 + 3 1 0 -1.092552 0.977636 0.000000 + 4 1 0 0.868491 -1.050932 0.000000 + 5 1 0 0.437670 1.084612 0.891768 + 6 1 0 0.437670 1.084612 -0.891768 + --------------------------------------------------------------------- + Rotational constants (GHZ): 127.8905549 24.8667390 23.9865672 + Leave Link 202 at Thu Apr 4 18:26:29 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 78 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 -0.087909850439 1.245358447892 0.000000000000 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 -0.087909850439 1.245358447892 0.000000000000 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 -0.087909850439 1.245358447892 0.000000000000 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 -0.087909850439 1.245358447892 0.000000000000 + 0.4690000000D-01 0.1000000000D+01 + Atom C1 Shell 5 P 3 bf 5 - 7 -0.087909850439 1.245358447892 0.000000000000 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 6 P 1 bf 8 - 10 -0.087909850439 1.245358447892 0.000000000000 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 7 P 1 bf 11 - 13 -0.087909850439 1.245358447892 0.000000000000 + 0.4041000000D-01 0.1000000000D+01 + Atom C1 Shell 8 D 1 bf 14 - 18 -0.087909850439 1.245358447892 0.000000000000 + 0.5500000000D+00 0.1000000000D+01 + Atom C1 Shell 9 D 1 bf 19 - 23 -0.087909850439 1.245358447892 0.000000000000 + 0.1510000000D+00 0.1000000000D+01 + Atom O2 Shell 10 S 7 bf 24 - 24 -0.087909850439 -1.429110438950 0.000000000000 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O2 Shell 11 S 7 bf 25 - 25 -0.087909850439 -1.429110438950 0.000000000000 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O2 Shell 12 S 1 bf 26 - 26 -0.087909850439 -1.429110438950 0.000000000000 + 0.3023000000D+00 0.1000000000D+01 + Atom O2 Shell 13 S 1 bf 27 - 27 -0.087909850439 -1.429110438950 0.000000000000 + 0.7896000000D-01 0.1000000000D+01 + Atom O2 Shell 14 P 3 bf 28 - 30 -0.087909850439 -1.429110438950 0.000000000000 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O2 Shell 15 P 1 bf 31 - 33 -0.087909850439 -1.429110438950 0.000000000000 + 0.2753000000D+00 0.1000000000D+01 + Atom O2 Shell 16 P 1 bf 34 - 36 -0.087909850439 -1.429110438950 0.000000000000 + 0.6856000000D-01 0.1000000000D+01 + Atom O2 Shell 17 D 1 bf 37 - 41 -0.087909850439 -1.429110438950 0.000000000000 + 0.1185000000D+01 0.1000000000D+01 + Atom O2 Shell 18 D 1 bf 42 - 46 -0.087909850439 -1.429110438950 0.000000000000 + 0.3320000000D+00 0.1000000000D+01 + Atom H3 Shell 19 S 3 bf 47 - 47 -2.064624975089 1.847465053989 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 20 S 1 bf 48 - 48 -2.064624975089 1.847465053989 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 21 S 1 bf 49 - 49 -2.064624975089 1.847465053989 0.000000000000 + 0.2974000000D-01 0.1000000000D+01 + Atom H3 Shell 22 P 1 bf 50 - 52 -2.064624975089 1.847465053989 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 23 P 1 bf 53 - 55 -2.064624975089 1.847465053989 0.000000000000 + 0.1410000000D+00 0.1000000000D+01 + Atom H4 Shell 24 S 3 bf 56 - 56 1.641210976726 -1.985973206028 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 25 S 1 bf 57 - 57 1.641210976726 -1.985973206028 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 26 S 1 bf 58 - 58 1.641210976726 -1.985973206028 0.000000000000 + 0.2974000000D-01 0.1000000000D+01 + Atom H4 Shell 27 P 1 bf 59 - 61 1.641210976726 -1.985973206028 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 28 P 1 bf 62 - 64 1.641210976726 -1.985973206028 0.000000000000 + 0.1410000000D+00 0.1000000000D+01 + Atom H5 Shell 29 S 3 bf 65 - 65 0.827075952253 2.049620488145 1.685197975052 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H5 Shell 30 S 1 bf 66 - 66 0.827075952253 2.049620488145 1.685197975052 + 0.1220000000D+00 0.1000000000D+01 + Atom H5 Shell 31 S 1 bf 67 - 67 0.827075952253 2.049620488145 1.685197975052 + 0.2974000000D-01 0.1000000000D+01 + Atom H5 Shell 32 P 1 bf 68 - 70 0.827075952253 2.049620488145 1.685197975052 + 0.7270000000D+00 0.1000000000D+01 + Atom H5 Shell 33 P 1 bf 71 - 73 0.827075952253 2.049620488145 1.685197975052 + 0.1410000000D+00 0.1000000000D+01 + Atom H6 Shell 34 S 3 bf 74 - 74 0.827075952253 2.049620488145 -1.685197975052 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H6 Shell 35 S 1 bf 75 - 75 0.827075952253 2.049620488145 -1.685197975052 + 0.1220000000D+00 0.1000000000D+01 + Atom H6 Shell 36 S 1 bf 76 - 76 0.827075952253 2.049620488145 -1.685197975052 + 0.2974000000D-01 0.1000000000D+01 + Atom H6 Shell 37 P 1 bf 77 - 79 0.827075952253 2.049620488145 -1.685197975052 + 0.7270000000D+00 0.1000000000D+01 + Atom H6 Shell 38 P 1 bf 80 - 82 0.827075952253 2.049620488145 -1.685197975052 + 0.1410000000D+00 0.1000000000D+01 + There are 59 symmetry adapted cartesian basis functions of A' symmetry. + There are 27 symmetry adapted cartesian basis functions of A" symmetry. + There are 55 symmetry adapted basis functions of A' symmetry. + There are 27 symmetry adapted basis functions of A" symmetry. + 82 basis functions, 130 primitive gaussians, 86 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 40.3119179814 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 18:26:29 2019, MaxMem= 13421772800 cpu: 0.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 82 RedAO= T EigKep= 6.03D-04 NBF= 55 27 + NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 55 27 + Leave Link 302 at Thu Apr 4 18:26:29 2019, MaxMem= 13421772800 cpu: 3.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 18:26:29 2019, MaxMem= 13421772800 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -115.223806191480 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") + Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') + (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') + (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") + (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") + (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') + (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') + (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') + (A") (A') (A') + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Thu Apr 4 18:26:30 2019, MaxMem= 13421772800 cpu: 4.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=8882448. + IVT= 43574 IEndB= 43574 NGot= 13421772800 MDV= 13415834111 + LenX= 13415834111 LenY= 13415826274 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -114.958933228830 + DIIS: error= 2.73D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -114.958933228830 IErMin= 1 ErrMin= 2.73D-02 + ErrMax= 2.73D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-01 BMatP= 1.37D-01 + IDIUse=3 WtCom= 7.27D-01 WtEn= 2.73D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.463 Goal= None Shift= 0.000 + GapD= 0.463 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=7.27D-03 MaxDP=1.23D-01 OVMax= 9.91D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -115.039575694285 Delta-E= -0.080642465455 Rises=F Damp=F + DIIS: error= 2.33D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -115.039575694285 IErMin= 2 ErrMin= 2.33D-02 + ErrMax= 2.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-02 BMatP= 1.37D-01 + IDIUse=3 WtCom= 7.67D-01 WtEn= 2.33D-01 + Coeff-Com: 0.275D+00 0.725D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.211D+00 0.789D+00 + Gap= 0.510 Goal= None Shift= 0.000 + RMSDP=1.51D-03 MaxDP=4.06D-02 DE=-8.06D-02 OVMax= 4.29D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -115.059773349079 Delta-E= -0.020197654794 Rises=F Damp=F + DIIS: error= 4.03D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -115.059773349079 IErMin= 3 ErrMin= 4.03D-03 + ErrMax= 4.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-03 BMatP= 2.76D-02 + IDIUse=3 WtCom= 9.60D-01 WtEn= 4.03D-02 + Coeff-Com: -0.110D-01 0.188D+00 0.823D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.105D-01 0.180D+00 0.830D+00 + Gap= 0.484 Goal= None Shift= 0.000 + RMSDP=3.54D-04 MaxDP=1.13D-02 DE=-2.02D-02 OVMax= 1.02D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -115.061295661445 Delta-E= -0.001522312366 Rises=F Damp=F + DIIS: error= 1.21D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -115.061295661445 IErMin= 4 ErrMin= 1.21D-03 + ErrMax= 1.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-05 BMatP= 2.11D-03 + IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02 + Coeff-Com: -0.114D-01 0.139D-01 0.192D+00 0.806D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.113D-01 0.137D-01 0.189D+00 0.808D+00 + Gap= 0.484 Goal= None Shift= 0.000 + RMSDP=7.93D-05 MaxDP=1.78D-03 DE=-1.52D-03 OVMax= 2.64D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -115.061368817020 Delta-E= -0.000073155575 Rises=F Damp=F + DIIS: error= 2.03D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -115.061368817020 IErMin= 5 ErrMin= 2.03D-04 + ErrMax= 2.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-06 BMatP= 7.13D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.03D-03 + Coeff-Com: 0.120D-02-0.150D-01-0.728D-01-0.124D-01 0.110D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.120D-02-0.149D-01-0.726D-01-0.124D-01 0.110D+01 + Gap= 0.484 Goal= None Shift= 0.000 + RMSDP=3.22D-05 MaxDP=6.27D-04 DE=-7.32D-05 OVMax= 8.41D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -115.061375716975 Delta-E= -0.000006899956 Rises=F Damp=F + DIIS: error= 4.77D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -115.061375716975 IErMin= 6 ErrMin= 4.77D-05 + ErrMax= 4.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-07 BMatP= 3.95D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.498D-03-0.279D-04-0.442D-02-0.400D-01-0.121D+00 0.117D+01 + Coeff: 0.498D-03-0.279D-04-0.442D-02-0.400D-01-0.121D+00 0.117D+01 + Gap= 0.484 Goal= None Shift= 0.000 + RMSDP=9.85D-06 MaxDP=1.97D-04 DE=-6.90D-06 OVMax= 2.68D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -115.061376122757 Delta-E= -0.000000405782 Rises=F Damp=F + DIIS: error= 1.21D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -115.061376122757 IErMin= 7 ErrMin= 1.21D-05 + ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.54D-09 BMatP= 1.43D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.220D-03 0.641D-03 0.503D-02 0.129D-01-0.115D-02-0.415D+00 + Coeff-Com: 0.140D+01 + Coeff: -0.220D-03 0.641D-03 0.503D-02 0.129D-01-0.115D-02-0.415D+00 + Coeff: 0.140D+01 + Gap= 0.484 Goal= None Shift= 0.000 + RMSDP=2.58D-06 MaxDP=5.30D-05 DE=-4.06D-07 OVMax= 8.05D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -115.061376144760 Delta-E= -0.000000022002 Rises=F Damp=F + DIIS: error= 1.35D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -115.061376144760 IErMin= 8 ErrMin= 1.35D-06 + ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-10 BMatP= 7.54D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.504D-04-0.172D-03-0.140D-02-0.312D-02 0.199D-02 0.112D+00 + Coeff-Com: -0.475D+00 0.137D+01 + Coeff: 0.504D-04-0.172D-03-0.140D-02-0.312D-02 0.199D-02 0.112D+00 + Coeff: -0.475D+00 0.137D+01 + Gap= 0.484 Goal= None Shift= 0.000 + RMSDP=3.64D-07 MaxDP=8.21D-06 DE=-2.20D-08 OVMax= 1.27D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -115.061376145290 Delta-E= -0.000000000531 Rises=F Damp=F + DIIS: error= 2.46D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -115.061376145290 IErMin= 9 ErrMin= 2.46D-07 + ErrMax= 2.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-12 BMatP= 1.83D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.313D-05 0.142D-04 0.121D-03 0.173D-03-0.638D-03-0.733D-02 + Coeff-Com: 0.439D-01-0.230D+00 0.119D+01 + Coeff: -0.313D-05 0.142D-04 0.121D-03 0.173D-03-0.638D-03-0.733D-02 + Coeff: 0.439D-01-0.230D+00 0.119D+01 + Gap= 0.484 Goal= None Shift= 0.000 + RMSDP=7.07D-08 MaxDP=1.37D-06 DE=-5.31D-10 OVMax= 1.59D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -115.061376145302 Delta-E= -0.000000000012 Rises=F Damp=F + DIIS: error= 4.55D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -115.061376145302 IErMin=10 ErrMin= 4.55D-08 + ErrMax= 4.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-13 BMatP= 4.37D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.245D-05 0.831D-05 0.667D-04 0.158D-03-0.694D-04-0.542D-02 + Coeff-Com: 0.223D-01-0.586D-01-0.106D+00 0.115D+01 + Coeff: -0.245D-05 0.831D-05 0.667D-04 0.158D-03-0.694D-04-0.542D-02 + Coeff: 0.223D-01-0.586D-01-0.106D+00 0.115D+01 + Gap= 0.484 Goal= None Shift= 0.000 + RMSDP=1.49D-08 MaxDP=2.25D-07 DE=-1.18D-11 OVMax= 4.46D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -115.061376145302 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.21D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -115.061376145302 IErMin=11 ErrMin= 1.21D-08 + ErrMax= 1.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-14 BMatP= 2.73D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.798D-06-0.296D-05-0.241D-04-0.490D-04 0.567D-04 0.177D-02 + Coeff-Com: -0.811D-02 0.281D-01-0.376D-01-0.284D+00 0.130D+01 + Coeff: 0.798D-06-0.296D-05-0.241D-04-0.490D-04 0.567D-04 0.177D-02 + Coeff: -0.811D-02 0.281D-01-0.376D-01-0.284D+00 0.130D+01 + Gap= 0.484 Goal= None Shift= 0.000 + RMSDP=4.15D-09 MaxDP=6.70D-08 DE=-3.69D-13 OVMax= 9.79D-08 + + SCF Done: E(ROHF) = -115.061376145 A.U. after 11 cycles + NFock= 11 Conv=0.42D-08 -V/T= 2.0017 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.148617755528D+02 PE=-3.516088953046D+02 EE= 8.137382562510D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Thu Apr 4 18:26:30 2019, MaxMem= 13421772800 cpu: 15.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.10D-04 + Largest core mixing into a valence orbital is 3.56D-05 + Largest valence mixing into a core orbital is 1.10D-04 + Largest core mixing into a valence orbital is 3.56D-05 + Range of M.O.s used for correlation: 3 82 + NBasis= 82 NAE= 9 NBE= 9 NFC= 2 NFV= 0 + NROrb= 80 NOA= 7 NOB= 7 NVA= 73 NVB= 73 + + **** Warning!!: The largest alpha MO coefficient is 0.12707985D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12707985D+02 + + Singles contribution to E2= -0.7621660665D-15 + Leave Link 801 at Thu Apr 4 18:26:31 2019, MaxMem= 13421772800 cpu: 4.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 13421449693 + LASXX= 845490 LTotXX= 845490 LenRXX= 1733223 + LTotAB= 887733 MaxLAS= 1764000 LenRXY= 0 + NonZer= 2578713 LenScr= 4325376 LnRSAI= 1764000 + LnScr1= 3276800 LExtra= 0 Total= 11099399 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 13421449693 + LASXX= 845490 LTotXX= 845490 LenRXX= 1584998 + LTotAB= 739508 MaxLAS= 1764000 LenRXY= 0 + NonZer= 2430488 LenScr= 4325376 LnRSAI= 1764000 + LnScr1= 3276800 LExtra= 0 Total= 10951174 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1293793227D-01 E2= -0.4300458188D-01 + alpha-beta T2 = 0.8055750302D-01 E2= -0.2742463260D+00 + beta-beta T2 = 0.1293793227D-01 E2= -0.4300458188D-01 + ANorm= 0.1051871365D+01 + E2 = -0.3602554897D+00 EUMP2 = -0.11542163163502D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.11506137615D+03 E(PMP2)= -0.11542163164D+03 + Leave Link 804 at Thu Apr 4 18:26:32 2019, MaxMem= 13421772800 cpu: 17.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=8840292. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.23582423D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.6635369D-02 conv= 1.00D-05. + RLE energy= -0.3547420113 + E3= -0.17983253D-01 EROMP3= -0.11543961489D+03 + E4(SDQ)= -0.55519378D-02 ROMP4(SDQ)= -0.11544516683D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.35465632 E(Corr)= -115.41603246 + NORM(A)= 0.10500870D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.4549593D-01 conv= 1.00D-05. + RLE energy= -0.3575644925 + DE(Corr)= -0.37213896 E(CORR)= -115.43351510 Delta=-1.75D-02 + NORM(A)= 0.10508752D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.8664498D-01 conv= 1.00D-05. + RLE energy= -0.3708664832 + DE(Corr)= -0.37359049 E(CORR)= -115.43496663 Delta=-1.45D-03 + NORM(A)= 0.10559216D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.0474780D-01 conv= 1.00D-05. + RLE energy= -0.3931194639 + DE(Corr)= -0.37829987 E(CORR)= -115.43967601 Delta=-4.71D-03 + NORM(A)= 0.10683799D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.5096095D-01 conv= 1.00D-05. + RLE energy= -0.3833924473 + DE(Corr)= -0.38740757 E(CORR)= -115.44878371 Delta=-9.11D-03 + NORM(A)= 0.10625424D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.7207568D-03 conv= 1.00D-05. + RLE energy= -0.3836200139 + DE(Corr)= -0.38350496 E(CORR)= -115.44488111 Delta= 3.90D-03 + NORM(A)= 0.10627085D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.1109262D-03 conv= 1.00D-05. + RLE energy= -0.3836166353 + DE(Corr)= -0.38361682 E(CORR)= -115.44499296 Delta=-1.12D-04 + NORM(A)= 0.10627130D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.4407350D-04 conv= 1.00D-05. + RLE energy= -0.3836163648 + DE(Corr)= -0.38361836 E(CORR)= -115.44499451 Delta=-1.55D-06 + NORM(A)= 0.10627124D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.7471618D-04 conv= 1.00D-05. + RLE energy= -0.3836164980 + DE(Corr)= -0.38361572 E(CORR)= -115.44499186 Delta= 2.64D-06 + NORM(A)= 0.10627137D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 7.2976355D-05 conv= 1.00D-05. + RLE energy= -0.3836159292 + DE(Corr)= -0.38361661 E(CORR)= -115.44499275 Delta=-8.91D-07 + NORM(A)= 0.10627133D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.7768907D-05 conv= 1.00D-05. + RLE energy= -0.3836163399 + DE(Corr)= -0.38361624 E(CORR)= -115.44499238 Delta= 3.71D-07 + NORM(A)= 0.10627135D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 9.2476696D-06 conv= 1.00D-05. + RLE energy= -0.3836162782 + DE(Corr)= -0.38361629 E(CORR)= -115.44499243 Delta=-4.86D-08 + NORM(A)= 0.10627135D+01 + CI/CC converged in 12 iterations to DelEn=-4.86D-08 Conv= 1.00D-07 ErrA1= 9.25D-06 Conv= 1.00D-05 + Largest amplitude= 1.75D-02 + Time for triples= 3466.10 seconds. + T4(CCSD)= -0.11050291D-01 + T5(CCSD)= 0.59009878D-03 + CCSD(T)= -0.11545545262D+03 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 18:29:35 2019, MaxMem= 13421772800 cpu: 4236.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") + Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') + (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") + (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") + (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") + (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') + (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') + (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') + (A") (A') (A') + The electronic state is 1-A'. + Alpha occ. eigenvalues -- -20.57014 -11.28109 -1.36378 -0.92525 -0.69337 + Alpha occ. eigenvalues -- -0.61843 -0.59463 -0.50312 -0.44992 + Alpha virt. eigenvalues -- 0.03449 0.05160 0.05832 0.06573 0.11530 + Alpha virt. eigenvalues -- 0.14015 0.15318 0.17166 0.20820 0.22204 + Alpha virt. eigenvalues -- 0.24418 0.28109 0.28158 0.32613 0.33844 + Alpha virt. eigenvalues -- 0.38386 0.39238 0.41990 0.43687 0.43973 + Alpha virt. eigenvalues -- 0.46338 0.47188 0.51825 0.55307 0.57663 + Alpha virt. eigenvalues -- 0.60960 0.62702 0.63435 0.65531 0.66202 + Alpha virt. eigenvalues -- 0.68225 0.73033 0.74477 0.75632 0.91035 + Alpha virt. eigenvalues -- 0.96380 1.00078 1.04384 1.11154 1.19365 + Alpha virt. eigenvalues -- 1.23169 1.23181 1.37170 1.42867 1.52410 + Alpha virt. eigenvalues -- 1.61340 1.71538 1.76565 1.77701 1.79294 + Alpha virt. eigenvalues -- 1.88014 1.89793 2.08513 2.10471 2.11231 + Alpha virt. eigenvalues -- 2.18121 2.23684 2.25702 2.31389 2.40464 + Alpha virt. eigenvalues -- 2.53095 2.61872 2.69799 2.77224 2.88790 + Alpha virt. eigenvalues -- 2.89467 3.04937 3.15243 3.73638 3.75570 + Alpha virt. eigenvalues -- 3.79098 3.89214 4.27963 + Molecular 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84.5379 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 1.4480 Y= 1.0574 Z= 0.0000 Tot= 1.7929 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -11.7190 YY= -13.5011 ZZ= -13.8156 + XY= -2.1498 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.2929 YY= -0.4892 ZZ= -0.8037 + XY= -2.1498 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 1.2204 YYY= -3.5967 ZZZ= 0.0000 XYY= 2.4153 + XXY= -2.2334 XXZ= 0.0000 XZZ= 0.7157 YZZ= -0.1481 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -19.1447 YYYY= -63.5899 ZZZZ= -20.0164 XXXY= -1.4004 + XXXZ= 0.0000 YYYX= -1.4923 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -12.5444 XXZZ= -6.9609 YYZZ= -14.4494 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.9552 + N-N= 4.031191798138D+01 E-N=-3.516088951552D+02 KE= 1.148617755528D+02 + Symmetry A' KE= 1.083782728428D+02 + Symmetry A" KE= 6.483502710080D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -20.570145 29.199710 + 2 O -11.281092 16.030357 + 3 O -1.363780 2.564537 + 4 O -0.925246 1.506454 + 5 O -0.693370 1.614419 + 6 O -0.618432 1.300091 + 7 O -0.594627 1.653033 + 8 O -0.503119 1.620626 + 9 O -0.449923 1.941660 + 10 V 0.034485 0.087644 + 11 V 0.051599 0.095604 + 12 V 0.058318 0.079624 + 13 V 0.065728 0.089736 + 14 V 0.115302 0.168854 + 15 V 0.140152 0.212078 + 16 V 0.153179 0.191237 + 17 V 0.171664 0.334846 + 18 V 0.208201 0.376452 + 19 V 0.222038 0.398697 + 20 V 0.244181 0.372540 + 21 V 0.281095 0.553354 + 22 V 0.281583 0.610248 + 23 V 0.326125 0.638338 + 24 V 0.338440 0.761722 + 25 V 0.383857 0.565891 + 26 V 0.392383 0.542220 + 27 V 0.419902 0.648046 + 28 V 0.436867 0.666897 + 29 V 0.439733 0.564574 + 30 V 0.463378 1.074943 + 31 V 0.471882 0.582831 + 32 V 0.518246 0.558286 + 33 V 0.553073 1.037611 + 34 V 0.576627 0.808089 + 35 V 0.609596 1.092160 + 36 V 0.627019 0.974463 + 37 V 0.634346 1.013218 + 38 V 0.655309 0.977084 + 39 V 0.662021 0.788636 + 40 V 0.682246 1.105410 + 41 V 0.730332 1.409130 + 42 V 0.744766 1.022446 + 43 V 0.756324 1.166461 + 44 V 0.910353 1.606310 + 45 V 0.963797 1.738576 + 46 V 1.000776 1.560290 + 47 V 1.043842 2.161508 + 48 V 1.111538 1.932507 + 49 V 1.193654 1.758656 + 50 V 1.231694 1.668908 + 51 V 1.231811 1.695262 + 52 V 1.371701 2.442532 + 53 V 1.428672 2.297759 + 54 V 1.524100 2.815426 + 55 V 1.613398 2.480677 + 56 V 1.715380 2.190601 + 57 V 1.765647 2.909009 + 58 V 1.777012 3.513199 + 59 V 1.792942 2.628921 + 60 V 1.880139 2.245080 + 61 V 1.897932 2.714921 + 62 V 2.085133 2.860643 + 63 V 2.104715 2.590239 + 64 V 2.112309 2.764425 + 65 V 2.181206 2.750433 + 66 V 2.236844 3.039329 + 67 V 2.257024 2.952836 + 68 V 2.313889 2.880899 + 69 V 2.404641 3.048132 + 70 V 2.530951 4.503641 + 71 V 2.618715 3.081735 + 72 V 2.697990 3.776055 + 73 V 2.772235 3.838254 + 74 V 2.887898 4.262025 + 75 V 2.894669 4.347136 + 76 V 3.049367 4.603048 + 77 V 3.152431 5.003647 + 78 V 3.736376 4.947714 + 79 V 3.755698 4.998220 + 80 V 3.790982 5.038175 + 81 V 3.892141 5.265127 + 82 V 4.279625 5.764492 + Total kinetic energy from orbitals= 1.148617755528D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 O(17) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + 6 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 18:29:35 2019, MaxMem= 13421772800 cpu: 4.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\C1H4O1\LOOS\04-Apr-20 + 19\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\C\O,1,1.41526 + 798\H,1,1.09348232,2,106.94071399\H,2,0.96129158,1,107.8511363,3,180., + 0\X,1,1.,2,131.31510075,3,180.,0\H,1,1.10037418,5,54.13726394,2,90.,0\ + H,1,1.10037418,5,54.13726394,2,-90.,0\\Version=ES64L-G09RevD.01\State= + 1-A'\HF=-115.0613761\MP2=-115.4216316\MP3=-115.4396149\PUHF=-115.06137 + 61\PMP2-0=-115.4216316\MP4SDQ=-115.4451668\CCSD=-115.4449924\CCSD(T)=- + 115.4554526\RMSD=4.154e-09\PG=CS [SG(C1H2O1),X(H2)]\\@ + + + MATERIAL COPIED FROM ONE SCHOLARLY BOOK WITHOUT CREDIT COMPRISES PLAGIARISM. + MATERIAL COPIED FROM TWO SCHOLARLY BOOKS COMPRISES AN ESSAY. + MATERIAL COPIED FROM THREE SCHOLARLY BOOKS COMPRISES A DISSERTATION. + MATERIAL COPIED FROM FOUR SCHOLARLY BOOKS COMPRISES A FIFTH SCHOLARLY BOOK. + + -- C&EN, 25 FEB 1980 + Job cpu time: 0 days 1 hours 11 minutes 38.2 seconds. + File lengths (MBytes): RWF= 173 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 18:29:35 2019. diff --git a/G09/Large_core/Molecules/avdz/CN.out b/G09/Large_core/Molecules/avdz/CN.out new file mode 100644 index 0000000..2ad7f1c --- /dev/null +++ b/G09/Large_core/Molecules/avdz/CN.out @@ -0,0 +1,2210 @@ + Entering Gaussian System, Link 0=g09 + Input=CN.inp + Output=CN.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-101790.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 101791. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 18:29:35 2019, MaxMem= 13421772800 cpu: 3.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + C + N 1 R + Variables: + R 1.16945 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 12 14 + AtmWgt= 12.0000000 14.0030740 + NucSpn= 0 2 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 2.0440000 + NMagM= 0.0000000 0.4037610 + AtZNuc= 6.0000000 7.0000000 + Leave Link 101 at Thu Apr 4 18:29:35 2019, MaxMem= 13421772800 cpu: 1.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 7 0 0.000000 0.000000 1.169451 + --------------------------------------------------------------------- + Stoichiometry CN(2) + Framework group C*V[C*(CN)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 -0.629705 + 2 7 0 0.000000 0.000000 0.539747 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 57.1838002 57.1838002 + Leave Link 202 at Thu Apr 4 18:29:35 2019, MaxMem= 13421772800 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 50 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -1.189969085987 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -1.189969085987 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -1.189969085987 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -1.189969085987 + 0.4690000000D-01 0.1000000000D+01 + Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -1.189969085987 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 -1.189969085987 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -1.189969085987 + 0.4041000000D-01 0.1000000000D+01 + Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -1.189969085987 + 0.5500000000D+00 0.1000000000D+01 + Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -1.189969085987 + 0.1510000000D+00 0.1000000000D+01 + Atom N2 Shell 10 S 7 bf 24 - 24 0.000000000000 0.000000000000 1.019973502274 + 0.9046000000D+04 0.7017087426D-03 + 0.1357000000D+04 0.5402998803D-02 + 0.3093000000D+03 0.2747295103D-01 + 0.8773000000D+02 0.1035145797D+00 + 0.2856000000D+02 0.2795865786D+00 + 0.1021000000D+02 0.4513172405D+00 + 0.3838000000D+01 0.2806268749D+00 + Atom N2 Shell 11 S 7 bf 25 - 25 0.000000000000 0.000000000000 1.019973502274 + 0.9046000000D+04 0.7774467966D-05 + 0.3093000000D+03 0.3007420716D-03 + 0.8773000000D+02 -0.2800165487D-02 + 0.2856000000D+02 -0.9897085049D-02 + 0.1021000000D+02 -0.1143311135D+00 + 0.3838000000D+01 -0.1181623826D+00 + 0.7466000000D+00 0.1097868854D+01 + Atom N2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 1.019973502274 + 0.2248000000D+00 0.1000000000D+01 + Atom N2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 1.019973502274 + 0.6124000000D-01 0.1000000000D+01 + Atom N2 Shell 14 P 3 bf 28 - 30 0.000000000000 0.000000000000 1.019973502274 + 0.1355000000D+02 0.5890567677D-01 + 0.2917000000D+01 0.3204611067D+00 + 0.7973000000D+00 0.7530420618D+00 + Atom N2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 1.019973502274 + 0.2185000000D+00 0.1000000000D+01 + Atom N2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 1.019973502274 + 0.5611000000D-01 0.1000000000D+01 + Atom N2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 1.019973502274 + 0.8170000000D+00 0.1000000000D+01 + Atom N2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 1.019973502274 + 0.2300000000D+00 0.1000000000D+01 + There are 26 symmetry adapted cartesian basis functions of A1 symmetry. + There are 4 symmetry adapted cartesian basis functions of A2 symmetry. + There are 10 symmetry adapted cartesian basis functions of B1 symmetry. + There are 10 symmetry adapted cartesian basis functions of B2 symmetry. + There are 22 symmetry adapted basis functions of A1 symmetry. + There are 4 symmetry adapted basis functions of A2 symmetry. + There are 10 symmetry adapted basis functions of B1 symmetry. + There are 10 symmetry adapted basis functions of B2 symmetry. + 46 basis functions, 86 primitive gaussians, 50 cartesian basis functions + 7 alpha electrons 6 beta electrons + nuclear repulsion energy 19.0050186023 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 18:29:36 2019, MaxMem= 13421772800 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 46 RedAO= T EigKep= 2.06D-03 NBF= 22 4 10 10 + NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 22 4 10 10 + Leave Link 302 at Thu Apr 4 18:29:36 2019, MaxMem= 13421772800 cpu: 3.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 18:29:36 2019, MaxMem= 13421772800 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 4.04D-02 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -92.1686002726141 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) + Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) + (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) + (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) + (PI) (PI) (SG) + The electronic state of the initial guess is 2-SG. + Leave Link 401 at Thu Apr 4 18:29:36 2019, MaxMem= 13421772800 cpu: 4.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1457095. + IVT= 27684 IEndB= 27684 NGot= 13421772800 MDV= 13421430591 + LenX= 13421430591 LenY= 13421427650 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -92.1384192654766 + DIIS: error= 3.64D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -92.1384192654766 IErMin= 1 ErrMin= 3.64D-02 + ErrMax= 3.64D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.28D-02 BMatP= 8.28D-02 + IDIUse=3 WtCom= 6.36D-01 WtEn= 3.64D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.338 Goal= None Shift= 0.000 + GapD= 0.338 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=7.92D-03 MaxDP=1.02D-01 OVMax= 1.32D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -92.1607526265839 Delta-E= -0.022333361107 Rises=F Damp=T + DIIS: error= 1.85D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -92.1607526265839 IErMin= 2 ErrMin= 1.85D-02 + ErrMax= 1.85D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-02 BMatP= 8.28D-02 + IDIUse=3 WtCom= 8.15D-01 WtEn= 1.85D-01 + Coeff-Com: -0.612D-01 0.106D+01 + Coeff-En: 0.566D-01 0.943D+00 + Coeff: -0.394D-01 0.104D+01 + Gap= 0.298 Goal= None Shift= 0.000 + RMSDP=5.81D-03 MaxDP=9.29D-02 DE=-2.23D-02 OVMax= 1.12D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -92.1908615472880 Delta-E= -0.030108920704 Rises=F Damp=F + DIIS: error= 1.28D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -92.1908615472880 IErMin= 3 ErrMin= 1.28D-02 + ErrMax= 1.28D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.11D-03 BMatP= 1.21D-02 + IDIUse=3 WtCom= 8.72D-01 WtEn= 1.28D-01 + Coeff-Com: -0.243D+00 0.501D+00 0.742D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.212D+00 0.437D+00 0.775D+00 + Gap= 0.313 Goal= None Shift= 0.000 + RMSDP=3.84D-03 MaxDP=8.74D-02 DE=-3.01D-02 OVMax= 7.51D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -92.1991675545915 Delta-E= -0.008306007304 Rises=F Damp=F + DIIS: error= 3.42D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -92.1991675545915 IErMin= 4 ErrMin= 3.42D-03 + ErrMax= 3.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-04 BMatP= 8.11D-03 + IDIUse=3 WtCom= 9.66D-01 WtEn= 3.42D-02 + Coeff-Com: -0.694D-01 0.113D+00 0.954D-01 0.861D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.670D-01 0.109D+00 0.922D-01 0.866D+00 + Gap= 0.308 Goal= None Shift= 0.000 + RMSDP=2.83D-03 MaxDP=5.34D-02 DE=-8.31D-03 OVMax= 1.74D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -92.1998982880103 Delta-E= -0.000730733419 Rises=F Damp=F + DIIS: error= 2.02D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -92.1998982880103 IErMin= 5 ErrMin= 2.02D-03 + ErrMax= 2.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-04 BMatP= 3.71D-04 + IDIUse=3 WtCom= 9.80D-01 WtEn= 2.02D-02 + Coeff-Com: -0.180D-01 0.394D-01-0.133D+00-0.540D-01 0.117D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.176D-01 0.386D-01-0.131D+00-0.529D-01 0.116D+01 + Gap= 0.308 Goal= None Shift= 0.000 + RMSDP=1.65D-03 MaxDP=3.01D-02 DE=-7.31D-04 OVMax= 1.19D-02 + + Cycle 6 Pass 1 IDiag 1: + E= -92.2003944599038 Delta-E= -0.000496171893 Rises=F Damp=F + DIIS: error= 9.15D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -92.2003944599038 IErMin= 6 ErrMin= 9.15D-04 + ErrMax= 9.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-05 BMatP= 2.39D-04 + IDIUse=3 WtCom= 9.91D-01 WtEn= 9.15D-03 + Coeff-Com: -0.113D-01 0.256D-01-0.501D-01-0.136D+00 0.307D+00 0.865D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.112D-01 0.253D-01-0.496D-01-0.135D+00 0.304D+00 0.866D+00 + Gap= 0.309 Goal= None Shift= 0.000 + RMSDP=8.98D-04 MaxDP=1.73D-02 DE=-4.96D-04 OVMax= 4.42D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -92.2005147985616 Delta-E= -0.000120338658 Rises=F Damp=F + DIIS: error= 4.35D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -92.2005147985616 IErMin= 7 ErrMin= 4.35D-04 + ErrMax= 4.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.04D-06 BMatP= 3.72D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.35D-03 + Coeff-Com: -0.228D-02 0.442D-02 0.181D-02-0.349D-01-0.141D+00 0.559D-01 + Coeff-Com: 0.112D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: -0.227D-02 0.440D-02 0.181D-02-0.348D-01-0.140D+00 0.556D-01 + Coeff: 0.112D+01 + Gap= 0.310 Goal= None Shift= 0.000 + RMSDP=2.83D-04 MaxDP=4.52D-03 DE=-1.20D-04 OVMax= 2.79D-03 + + Cycle 8 Pass 1 IDiag 1: + E= -92.2005655499457 Delta-E= -0.000050751384 Rises=F Damp=F + DIIS: error= 2.09D-04 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -92.2005655499457 IErMin= 8 ErrMin= 2.09D-04 + ErrMax= 2.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-06 BMatP= 9.04D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.09D-03 + Coeff-Com: 0.194D-02-0.457D-02 0.135D-01 0.275D-01-0.431D-01-0.345D+00 + Coeff-Com: -0.892D-01 0.144D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.194D-02-0.456D-02 0.135D-01 0.274D-01-0.430D-01-0.344D+00 + Coeff: -0.890D-01 0.144D+01 + Gap= 0.311 Goal= None Shift= 0.000 + RMSDP=1.88D-04 MaxDP=2.88D-03 DE=-5.08D-05 OVMax= 1.33D-03 + + Cycle 9 Pass 1 IDiag 1: + E= -92.2005747087723 Delta-E= -0.000009158827 Rises=F Damp=F + DIIS: error= 1.04D-04 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -92.2005747087723 IErMin= 9 ErrMin= 1.04D-04 + ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-07 BMatP= 1.11D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 + Coeff-Com: 0.981D-03-0.215D-02 0.377D-02 0.106D-01 0.141D-01-0.817D-01 + Coeff-Com: -0.148D+00 0.432D+00 0.770D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.980D-03-0.215D-02 0.377D-02 0.106D-01 0.141D-01-0.816D-01 + Coeff: -0.148D+00 0.432D+00 0.770D+00 + Gap= 0.311 Goal= None Shift= 0.000 + RMSDP=3.79D-05 MaxDP=6.41D-04 DE=-9.16D-06 OVMax= 5.98D-04 + + Cycle 10 Pass 1 IDiag 1: + E= -92.2005750229905 Delta-E= -0.000000314218 Rises=F Damp=F + DIIS: error= 2.59D-05 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -92.2005750229905 IErMin=10 ErrMin= 2.59D-05 + ErrMax= 2.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-08 BMatP= 2.88D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.240D-03-0.458D-03-0.836D-03-0.308D-03 0.667D-02 0.312D-01 + Coeff-Com: 0.488D-02-0.109D+00 0.783D-01 0.990D+00 + Coeff: 0.240D-03-0.458D-03-0.836D-03-0.308D-03 0.667D-02 0.312D-01 + Coeff: 0.488D-02-0.109D+00 0.783D-01 0.990D+00 + Gap= 0.311 Goal= None Shift= 0.000 + RMSDP=1.44D-05 MaxDP=2.41D-04 DE=-3.14D-07 OVMax= 1.72D-04 + + Cycle 11 Pass 1 IDiag 1: + E= -92.2005750788895 Delta-E= -0.000000055899 Rises=F Damp=F + DIIS: error= 4.70D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -92.2005750788895 IErMin=11 ErrMin= 4.70D-06 + ErrMax= 4.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.21D-10 BMatP= 3.78D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.554D-04-0.123D-03-0.302D-04-0.115D-03-0.151D-02 0.799D-02 + Coeff-Com: 0.127D-01-0.450D-01-0.269D-01 0.239D+00 0.814D+00 + Coeff: 0.554D-04-0.123D-03-0.302D-04-0.115D-03-0.151D-02 0.799D-02 + Coeff: 0.127D-01-0.450D-01-0.269D-01 0.239D+00 0.814D+00 + Gap= 0.311 Goal= None Shift= 0.000 + RMSDP=5.87D-06 MaxDP=1.19D-04 DE=-5.59D-08 OVMax= 3.32D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -92.2005750802272 Delta-E= -0.000000001338 Rises=F Damp=F + DIIS: error= 1.08D-06 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -92.2005750802272 IErMin=12 ErrMin= 1.08D-06 + ErrMax= 1.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-11 BMatP= 7.21D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.175D-04-0.410D-04 0.115D-03 0.280D-03-0.627D-03-0.284D-02 + Coeff-Com: -0.806D-03 0.838D-02-0.122D-02-0.516D-01-0.102D-01 0.106D+01 + Coeff: 0.175D-04-0.410D-04 0.115D-03 0.280D-03-0.627D-03-0.284D-02 + Coeff: -0.806D-03 0.838D-02-0.122D-02-0.516D-01-0.102D-01 0.106D+01 + Gap= 0.311 Goal= None Shift= 0.000 + RMSDP=8.21D-07 MaxDP=1.64D-05 DE=-1.34D-09 OVMax= 4.21D-06 + + Cycle 13 Pass 1 IDiag 1: + E= -92.2005750802435 Delta-E= -0.000000000016 Rises=F Damp=F + DIIS: error= 5.26D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -92.2005750802435 IErMin=13 ErrMin= 5.26D-07 + ErrMax= 5.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-11 BMatP= 4.41D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.738D-05-0.147D-04 0.773D-05 0.739D-04 0.262D-04-0.505D-03 + Coeff-Com: -0.377D-03 0.234D-02 0.169D-03-0.155D-01-0.296D-01 0.112D+00 + Coeff-Com: 0.931D+00 + Coeff: 0.738D-05-0.147D-04 0.773D-05 0.739D-04 0.262D-04-0.505D-03 + Coeff: -0.377D-03 0.234D-02 0.169D-03-0.155D-01-0.296D-01 0.112D+00 + Coeff: 0.931D+00 + Gap= 0.311 Goal= None Shift= 0.000 + RMSDP=2.80D-07 MaxDP=4.32D-06 DE=-1.63D-11 OVMax= 2.34D-06 + + Cycle 14 Pass 1 IDiag 1: + E= -92.2005750802800 Delta-E= -0.000000000037 Rises=F Damp=F + DIIS: error= 1.45D-07 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -92.2005750802800 IErMin=14 ErrMin= 1.45D-07 + ErrMax= 1.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-12 BMatP= 1.79D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.414D-06-0.898D-06 0.214D-05 0.252D-05 0.789D-05 0.240D-04 + Coeff-Com: 0.884D-04 0.157D-03-0.671D-04-0.123D-02-0.654D-02-0.583D-01 + Coeff-Com: 0.157D+00 0.909D+00 + Coeff: 0.414D-06-0.898D-06 0.214D-05 0.252D-05 0.789D-05 0.240D-04 + Coeff: 0.884D-04 0.157D-03-0.671D-04-0.123D-02-0.654D-02-0.583D-01 + Coeff: 0.157D+00 0.909D+00 + Gap= 0.311 Goal= None Shift= 0.000 + RMSDP=5.88D-08 MaxDP=8.46D-07 DE=-3.65D-11 OVMax= 1.14D-06 + + Cycle 15 Pass 1 IDiag 1: + E= -92.2005750802823 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 1.12D-08 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -92.2005750802823 IErMin=15 ErrMin= 1.12D-08 + ErrMax= 1.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-15 BMatP= 1.01D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.540D-07 0.325D-07-0.503D-06-0.123D-05-0.514D-05 0.159D-04 + Coeff-Com: 0.300D-04-0.865D-04-0.119D-04 0.582D-03 0.151D-02-0.384D-02 + Coeff-Com: -0.478D-01 0.657D-02 0.104D+01 + Coeff: -0.540D-07 0.325D-07-0.503D-06-0.123D-05-0.514D-05 0.159D-04 + Coeff: 0.300D-04-0.865D-04-0.119D-04 0.582D-03 0.151D-02-0.384D-02 + Coeff: -0.478D-01 0.657D-02 0.104D+01 + Gap= 0.311 Goal= None Shift= 0.000 + RMSDP=1.03D-08 MaxDP=1.42D-07 DE=-2.29D-12 OVMax= 7.42D-08 + + Cycle 16 Pass 1 IDiag 1: + E= -92.2005750802825 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 2.98D-09 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -92.2005750802825 IErMin=16 ErrMin= 2.98D-09 + ErrMax= 2.98D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-16 BMatP= 7.82D-15 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-8.84D-16 + Inversion failed. Reducing to 15 matrices. + Coeff-Com: 0.190D-08-0.685D-09 0.257D-06 0.255D-06-0.294D-05-0.715D-05 + Coeff-Com: 0.271D-05 0.982D-05 0.802D-05-0.584D-04 0.122D-02 0.290D-02 + Coeff-Com: -0.263D-01-0.985D-01 0.112D+01 + Coeff: 0.190D-08-0.685D-09 0.257D-06 0.255D-06-0.294D-05-0.715D-05 + Coeff: 0.271D-05 0.982D-05 0.802D-05-0.584D-04 0.122D-02 0.290D-02 + Coeff: -0.263D-01-0.985D-01 0.112D+01 + Gap= 0.311 Goal= None Shift= 0.000 + RMSDP=1.83D-09 MaxDP=2.35D-08 DE=-1.56D-13 OVMax= 1.93D-08 + + SCF Done: E(ROHF) = -92.2005750803 A.U. after 16 cycles + NFock= 16 Conv=0.18D-08 -V/T= 2.0030 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 9.192405039286D+01 PE=-2.538370883199D+02 EE= 5.070744424437D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Thu Apr 4 18:29:37 2019, MaxMem= 13421772800 cpu: 15.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 4.04D-02 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.12D-04 + Largest core mixing into a valence orbital is 4.81D-05 + Largest valence mixing into a core orbital is 1.25D-04 + Largest core mixing into a valence orbital is 5.23D-05 + Range of M.O.s used for correlation: 3 46 + NBasis= 46 NAE= 7 NBE= 6 NFC= 2 NFV= 0 + NROrb= 44 NOA= 5 NOB= 4 NVA= 39 NVB= 40 + + **** Warning!!: The largest alpha MO coefficient is 0.10699791D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.10587444D+02 + + Singles contribution to E2= -0.2572228015D-02 + Leave Link 801 at Thu Apr 4 18:29:37 2019, MaxMem= 13421772800 cpu: 3.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 5 LenV= 13421562908 + LASXX= 50118 LTotXX= 50118 LenRXX= 50118 + LTotAB= 55470 MaxLAS= 280500 LenRXY= 280500 + NonZer= 297660 LenScr= 786432 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1117050 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 4 LenV= 13421562908 + LASXX= 40508 LTotXX= 40508 LenRXX= 224400 + LTotAB= 34826 MaxLAS= 224400 LenRXY= 34826 + NonZer= 238128 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 980122 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1577586348D-01 E2= -0.3946924490D-01 + alpha-beta T2 = 0.8380920076D-01 E2= -0.2010855377D+00 + beta-beta T2 = 0.1502491322D-01 E2= -0.3412836975D-01 + ANorm= 0.1056919858D+01 + E2 = -0.2772553803D+00 EUMP2 = -0.92477830460622D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.92200575080D+02 E(PMP2)= -0.92477830461D+02 + Leave Link 804 at Thu Apr 4 18:29:37 2019, MaxMem= 13421772800 cpu: 7.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1409935. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + MP4(R+Q)= 0.35139504D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.1722239D-02 conv= 1.00D-05. + RLE energy= -0.2707116655 + E3= 0.30341712D-02 EROMP3= -0.92474796289D+02 + E4(SDQ)= -0.11371581D-01 ROMP4(SDQ)= -0.92486167871D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.27054896 E(Corr)= -92.471124044 + NORM(A)= 0.10536563D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 3.8054395D-01 conv= 1.00D-05. + RLE energy= -0.2700868392 + DE(Corr)= -0.26711349 E(CORR)= -92.467688568 Delta= 3.44D-03 + NORM(A)= 0.10533914D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 3.1914701D-01 conv= 1.00D-05. + RLE energy= -0.2784597011 + DE(Corr)= -0.26962385 E(CORR)= -92.470198931 Delta=-2.51D-03 + NORM(A)= 0.10612977D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.5368041D-01 conv= 1.00D-05. + RLE energy= -0.3000873954 + DE(Corr)= -0.27757970 E(CORR)= -92.478154783 Delta=-7.96D-03 + NORM(A)= 0.11292830D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 3.4982733D-01 conv= 1.00D-05. + RLE energy= -0.2889874149 + DE(Corr)= -0.30345966 E(CORR)= -92.504034741 Delta=-2.59D-02 + NORM(A)= 0.10894835D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 3.6569169D-02 conv= 1.00D-05. + RLE energy= -0.2878546354 + DE(Corr)= -0.28857041 E(CORR)= -92.489145492 Delta= 1.49D-02 + NORM(A)= 0.10907947D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.4711107D-02 conv= 1.00D-05. + RLE energy= -0.2879285371 + DE(Corr)= -0.28781777 E(CORR)= -92.488392851 Delta= 7.53D-04 + NORM(A)= 0.10941477D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 8.9732975D-03 conv= 1.00D-05. + RLE energy= -0.2879778003 + DE(Corr)= -0.28807998 E(CORR)= -92.488655057 Delta=-2.62D-04 + NORM(A)= 0.10943040D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 3.9618699D-03 conv= 1.00D-05. + RLE energy= -0.2879776663 + DE(Corr)= -0.28794396 E(CORR)= -92.488519039 Delta= 1.36D-04 + NORM(A)= 0.10946765D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 2.2836179D-03 conv= 1.00D-05. + RLE energy= -0.2879519262 + DE(Corr)= -0.28797565 E(CORR)= -92.488550727 Delta=-3.17D-05 + NORM(A)= 0.10945897D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.0965207D-03 conv= 1.00D-05. + RLE energy= -0.2879850645 + DE(Corr)= -0.28795994 E(CORR)= -92.488535025 Delta= 1.57D-05 + NORM(A)= 0.10947543D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 4.4892894D-04 conv= 1.00D-05. + RLE energy= -0.2879805149 + DE(Corr)= -0.28797822 E(CORR)= -92.488553303 Delta=-1.83D-05 + NORM(A)= 0.10947519D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 2.1672551D-04 conv= 1.00D-05. + RLE energy= -0.2879827050 + DE(Corr)= -0.28797955 E(CORR)= -92.488554632 Delta=-1.33D-06 + NORM(A)= 0.10947737D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.3542015D-04 conv= 1.00D-05. + RLE energy= -0.2879816812 + DE(Corr)= -0.28798190 E(CORR)= -92.488556977 Delta=-2.35D-06 + NORM(A)= 0.10947702D+01 + Iteration Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 6.8532606D-05 conv= 1.00D-05. + RLE energy= -0.2879801527 + DE(Corr)= -0.28798054 E(CORR)= -92.488555625 Delta= 1.35D-06 + NORM(A)= 0.10947688D+01 + Iteration Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 3.4116999D-05 conv= 1.00D-05. + RLE energy= -0.2879797551 + DE(Corr)= -0.28797998 E(CORR)= -92.488555061 Delta= 5.64D-07 + NORM(A)= 0.10947679D+01 + Iteration Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.6438905D-05 conv= 1.00D-05. + RLE energy= -0.2879795333 + DE(Corr)= -0.28797964 E(CORR)= -92.488554724 Delta= 3.37D-07 + NORM(A)= 0.10947680D+01 + Iteration Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.0256868D-05 conv= 1.00D-05. + RLE energy= -0.2879794059 + DE(Corr)= -0.28797949 E(CORR)= -92.488554573 Delta= 1.51D-07 + NORM(A)= 0.10947685D+01 + Iteration Nr. 19 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 6.8776814D-06 conv= 1.00D-05. + RLE energy= -0.2879795172 + DE(Corr)= -0.28797950 E(CORR)= -92.488554579 Delta=-5.22D-09 + NORM(A)= 0.10947690D+01 + CI/CC converged in 19 iterations to DelEn=-5.22D-09 Conv= 1.00D-07 ErrA1= 6.88D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + BB 4 7 -0.207544D+00 + Largest amplitude= 2.08D-01 + Time for triples= 1365.82 seconds. + T4(CCSD)= -0.18676852D-01 + T5(CCSD)= 0.35854706D-02 + CCSD(T)= -0.92503645960D+02 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 18:30:51 2019, MaxMem= 13421772800 cpu: 1706.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) + Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) + (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) + (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) + (PI) (PI) (SG) + The electronic state is 2-SG. + Alpha occ. eigenvalues -- -15.64348 -11.37947 -1.27370 -0.73069 -0.58960 + Alpha occ. eigenvalues -- -0.52418 -0.52418 + Alpha virt. eigenvalues -- 0.07864 0.08332 0.08332 0.08628 0.14772 + Alpha virt. eigenvalues -- 0.14772 0.19154 0.23303 0.23303 0.31342 + Alpha virt. eigenvalues -- 0.42467 0.42467 0.47380 0.56766 0.56766 + Alpha virt. eigenvalues -- 0.62685 0.68836 0.68836 0.76087 0.80861 + Alpha virt. eigenvalues -- 0.80861 0.97080 0.97080 1.00384 1.25462 + Alpha virt. eigenvalues -- 1.48389 1.48389 1.60695 1.60695 1.72983 + Alpha virt. eigenvalues -- 1.76523 1.76523 1.96804 2.55975 2.55975 + Alpha virt. eigenvalues -- 2.63068 2.79854 2.79854 3.23764 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -15.64348 -11.37947 -1.27370 -0.73069 -0.58960 + 1 1 C 1S 0.00016 0.99757 -0.13610 0.11134 0.00000 + 2 2S 0.00002 0.01723 0.28416 -0.26183 0.00000 + 3 3S 0.01078 -0.01585 0.19969 -0.29488 0.00000 + 4 4S 0.00232 -0.00522 0.07611 -0.09311 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.40611 + 7 5PZ -0.00033 -0.00044 0.22267 -0.10024 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.19293 + 10 6PZ 0.00634 -0.00698 0.03808 -0.05100 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00409 + 13 7PZ 0.00031 -0.00167 0.01686 -0.02262 0.00000 + 14 8D 0 -0.00095 0.00006 0.03011 -0.00676 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.04207 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00187 -0.00263 -0.00477 -0.00943 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00569 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 0.99756 -0.00098 -0.17983 -0.12280 0.00000 + 25 2S 0.01741 -0.00063 0.37680 0.27702 0.00000 + 26 3S -0.01520 0.01098 0.26073 0.51153 0.00000 + 27 4S -0.00323 0.00841 -0.11776 0.18883 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.43898 + 30 5PZ -0.00272 -0.00078 -0.17887 0.45082 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.29079 + 33 6PZ 0.00548 -0.00325 -0.00173 0.19335 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.03146 + 36 7PZ 0.00061 -0.00153 0.03487 -0.01237 0.00000 + 37 8D 0 0.00087 0.00098 0.02398 -0.02263 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 -0.03676 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00125 -0.00089 -0.01491 0.00483 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 -0.02476 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + O O V V V + Eigenvalues -- -0.52418 -0.52418 0.07864 0.08332 0.08332 + 1 1 C 1S 0.00000 0.12196 0.03207 0.00000 0.00000 + 2 2S 0.00000 -0.29332 -0.07934 0.00000 0.00000 + 3 3S 0.00000 -0.49161 0.86549 0.00000 0.00000 + 4 4S 0.00000 0.00591 5.20973 0.00000 0.00000 + 5 5PX 0.40611 0.00000 0.00000 0.00000 0.08295 + 6 5PY 0.00000 0.00000 0.00000 0.08295 0.00000 + 7 5PZ 0.00000 0.53089 0.11121 0.00000 0.00000 + 8 6PX 0.19293 0.00000 0.00000 0.00000 0.01462 + 9 6PY 0.00000 0.00000 0.00000 0.01462 0.00000 + 10 6PZ 0.00000 0.14870 0.99817 0.00000 0.00000 + 11 7PX 0.00409 0.00000 0.00000 0.00000 1.58753 + 12 7PY 0.00000 0.00000 0.00000 1.58753 0.00000 + 13 7PZ 0.00000 0.00006 0.75026 0.00000 0.00000 + 14 8D 0 0.00000 -0.01990 0.01834 0.00000 0.00000 + 15 8D+1 0.04207 0.00000 0.00000 0.00000 -0.03552 + 16 8D-1 0.00000 0.00000 0.00000 -0.03552 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 -0.04343 0.16918 0.00000 0.00000 + 20 9D+1 -0.00569 0.00000 0.00000 0.00000 -0.00483 + 21 9D-1 0.00000 0.00000 0.00000 -0.00483 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 0.00000 -0.01978 0.02369 0.00000 0.00000 + 25 2S 0.00000 0.04843 0.00165 0.00000 0.00000 + 26 3S 0.00000 0.06005 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0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.08628 0.14772 0.14772 0.19154 0.23303 + 1 1 C 1S 0.02342 0.00000 0.00000 -0.03340 0.00000 + 2 2S -0.02057 0.00000 0.00000 0.07384 0.00000 + 3 3S -0.73721 0.00000 0.00000 0.87247 0.00000 + 4 4S -3.03292 0.00000 0.00000 -0.00566 0.00000 + 5 5PX 0.00000 0.00000 -0.35890 0.00000 0.00000 + 6 5PY 0.00000 -0.35890 0.00000 0.00000 0.21657 + 7 5PZ 0.02583 0.00000 0.00000 0.01057 0.00000 + 8 6PX 0.00000 0.00000 -0.82593 0.00000 0.00000 + 9 6PY 0.00000 -0.82593 0.00000 0.00000 -0.02029 + 10 6PZ -0.19915 0.00000 0.00000 -0.34729 0.00000 + 11 7PX 0.00000 0.00000 -0.02991 0.00000 0.00000 + 12 7PY 0.00000 -0.02991 0.00000 0.00000 -1.57965 + 13 7PZ -2.25452 0.00000 0.00000 -0.99076 0.00000 + 14 8D 0 0.01064 0.00000 0.00000 0.01203 0.00000 + 15 8D+1 0.00000 0.00000 0.01612 0.00000 0.00000 + 16 8D-1 0.00000 0.01612 0.00000 0.00000 -0.03114 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 + 46 9D-2 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99905 0.99983 0.99922 0.00062 + 2 2S 0.73165 0.44019 0.29146 0.14873 + 3 3S 0.67157 0.47871 0.19286 0.28585 + 4 4S 0.06127 0.02927 0.03199 -0.00272 + 5 5PX 0.55729 0.27865 0.27865 0.00000 + 6 5PY 0.55729 0.27865 0.27865 0.00000 + 7 5PZ 0.63612 0.51740 0.11872 0.39867 + 8 6PX 0.27738 0.13869 0.13869 0.00000 + 9 6PY 0.27738 0.13869 0.13869 0.00000 + 10 6PZ 0.07087 0.07129 -0.00042 0.07172 + 11 7PX 0.00293 0.00147 0.00147 0.00000 + 12 7PY 0.00293 0.00147 0.00147 0.00000 + 13 7PZ -0.00808 -0.00404 -0.00404 0.00001 + 14 8D 0 0.01346 0.00632 0.00714 -0.00082 + 15 8D+1 0.02550 0.01275 0.01275 0.00000 + 16 8D-1 0.02550 0.01275 0.01275 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00571 -0.00072 -0.00498 0.00426 + 20 9D+1 -0.00386 -0.00193 -0.00193 0.00000 + 21 9D-1 -0.00386 -0.00193 -0.00193 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 1.99949 0.99976 0.99973 0.00002 + 25 2S 0.84846 0.42560 0.42286 0.00274 + 26 3S 0.86336 0.42816 0.43520 -0.00704 + 27 4S -0.01451 0.00230 -0.01681 0.01911 + 28 5PX 0.61713 0.30857 0.30857 0.00000 + 29 5PY 0.61713 0.30857 0.30857 0.00000 + 30 5PZ 0.85752 0.46868 0.38884 0.07984 + 31 6PX 0.46271 0.23136 0.23136 0.00000 + 32 6PY 0.46271 0.23136 0.23136 0.00000 + 33 6PZ 0.28101 0.13557 0.14544 -0.00987 + 34 7PX 0.02857 0.01429 0.01429 0.00000 + 35 7PY 0.02857 0.01429 0.01429 0.00000 + 36 7PZ -0.01865 -0.00781 -0.01083 0.00302 + 37 8D 0 0.01378 0.00719 0.00659 0.00059 + 38 8D+1 0.01530 0.00765 0.00765 0.00000 + 39 8D-1 0.01530 0.00765 0.00765 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00066 0.00229 -0.00295 0.00525 + 43 9D+1 0.01704 0.00852 0.00852 0.00000 + 44 9D-1 0.01704 0.00852 0.00852 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 C 5.411692 0.476998 + 2 N 0.476998 6.634312 + Atomic-Atomic Spin Densities. + 1 2 + 1 C 0.922292 -0.015974 + 2 N -0.015974 0.109656 + Mulliken charges and spin densities: + 1 2 + 1 C 0.111310 0.906318 + 2 N -0.111310 0.093682 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.111310 0.906318 + 2 N -0.111310 0.093682 + Electronic spatial extent (au): = 40.0586 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -2.2993 Tot= 2.2993 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -11.2203 YY= -11.2203 ZZ= -10.2170 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.3344 YY= -0.3344 ZZ= 0.6689 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -1.9894 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.1366 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.1366 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -11.6589 YYYY= -11.6589 ZZZZ= -33.1431 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -3.8863 XXZZ= -7.2157 YYZZ= -7.2157 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.900501860234D+01 E-N=-2.538370882933D+02 KE= 9.192405039286D+01 + Symmetry A1 KE= 8.646011016216D+01 + Symmetry A2 KE= 3.673925385578D-52 + Symmetry B1 KE= 2.731970115354D+00 + Symmetry B2 KE= 2.731970115354D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -15.643481 22.135281 + 2 O -11.379468 16.038637 + 3 O -1.273699 2.238857 + 4 O -0.730691 2.033898 + 5 O -0.589602 1.365985 + 6 O -0.524182 1.365985 + 7 O -0.524182 1.566763 + 8 V 0.078642 0.174770 + 9 V 0.083323 0.276501 + 10 V 0.083323 0.276501 + 11 V 0.086277 0.140742 + 12 V 0.147718 0.722006 + 13 V 0.147718 0.722006 + 14 V 0.191544 0.252084 + 15 V 0.233029 0.829002 + 16 V 0.233029 0.829002 + 17 V 0.313421 0.571141 + 18 V 0.424672 0.525110 + 19 V 0.424672 0.525110 + 20 V 0.473803 0.809315 + 21 V 0.567661 0.888969 + 22 V 0.567661 0.888969 + 23 V 0.626848 1.133615 + 24 V 0.688363 1.399271 + 25 V 0.688363 1.399271 + 26 V 0.760871 1.403281 + 27 V 0.808613 0.909146 + 28 V 0.808613 0.909146 + 29 V 0.970805 1.943711 + 30 V 0.970805 1.943711 + 31 V 1.003839 2.838116 + 32 V 1.254618 2.934232 + 33 V 1.483893 3.145885 + 34 V 1.483893 3.145885 + 35 V 1.606954 2.195140 + 36 V 1.606954 2.195140 + 37 V 1.729827 2.675535 + 38 V 1.765230 2.545210 + 39 V 1.765230 2.545210 + 40 V 1.968036 3.349483 + 41 V 2.559751 3.378767 + 42 V 2.559751 3.378767 + 43 V 2.630676 4.622145 + 44 V 2.798544 3.764358 + 45 V 2.798544 3.764358 + 46 V 3.237636 5.035755 + Total kinetic energy from orbitals= 9.349081325889D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.84737 952.60644 339.91366 317.75531 + 2 N(14) 0.03659 11.82390 4.21906 3.94403 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.433717 -0.433717 0.867435 + 2 Atom -0.192406 -0.192406 0.384812 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.4337 -58.201 -20.767 -19.414 1.0000 0.0000 0.0000 + 1 C(13) Bbb -0.4337 -58.201 -20.767 -19.414 0.0000 1.0000 0.0000 + Bcc 0.8674 116.401 41.535 38.827 0.0000 0.0000 1.0000 + + Baa -0.1924 -7.421 -2.648 -2.475 1.0000 0.0000 0.0000 + 2 N(14) Bbb -0.1924 -7.421 -2.648 -2.475 0.0000 1.0000 0.0000 + Bcc 0.3848 14.841 5.296 4.951 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 18:30:52 2019, MaxMem= 13421772800 cpu: 6.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\C1N1(2)\LOOS\04-Apr-2 + 019\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,2\C\N,1,1.1694 + 5125\\Version=ES64L-G09RevD.01\State=2-SG\HF=-92.2005751\MP2=-92.47783 + 05\MP3=-92.4747963\PUHF=-92.2005751\PMP2-0=-92.4778305\MP4SDQ=-92.4861 + 679\CCSD=-92.4885546\CCSD(T)=-92.503646\RMSD=1.827e-09\PG=C*V [C*(C1N1 + )]\\@ + + + CURIOUSER AND CURIOUSER + + -- ALICE, IN WONDERLAND + Job cpu time: 0 days 0 hours 29 minutes 18.3 seconds. + File lengths (MBytes): RWF= 88 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 18:30:52 2019. diff --git a/G09/Large_core/Molecules/avdz/CO.out b/G09/Large_core/Molecules/avdz/CO.out new file mode 100644 index 0000000..990be81 --- /dev/null +++ b/G09/Large_core/Molecules/avdz/CO.out @@ -0,0 +1,2047 @@ + Entering Gaussian System, Link 0=g09 + Input=CO.inp + Output=CO.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-102125.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 102126. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 18:30:52 2019, MaxMem= 13421772800 cpu: 1.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + O + C 1 RCO + Variables: + RCO 1.13091 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 16 12 + AtmWgt= 15.9949146 12.0000000 + NucSpn= 0 0 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 + AtZNuc= 8.0000000 6.0000000 + Leave Link 101 at Thu Apr 4 18:30:52 2019, MaxMem= 13421772800 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + 2 6 0 0.000000 0.000000 1.130911 + --------------------------------------------------------------------- + Stoichiometry CO + Framework group C*V[C*(CO)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.484676 + 2 6 0 0.000000 0.000000 -0.646235 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 57.6336344 57.6336344 + Leave Link 202 at Thu Apr 4 18:30:52 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 50 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.915905497096 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.915905497096 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.915905497096 + 0.3023000000D+00 0.1000000000D+01 + Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.915905497096 + 0.7896000000D-01 0.1000000000D+01 + Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.915905497096 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.915905497096 + 0.2753000000D+00 0.1000000000D+01 + Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.915905497096 + 0.6856000000D-01 0.1000000000D+01 + Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.915905497096 + 0.1185000000D+01 0.1000000000D+01 + Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.915905497096 + 0.3320000000D+00 0.1000000000D+01 + Atom C2 Shell 10 S 7 bf 24 - 24 0.000000000000 0.000000000000 -1.221207329462 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C2 Shell 11 S 7 bf 25 - 25 0.000000000000 0.000000000000 -1.221207329462 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -1.221207329462 + 0.1596000000D+00 0.1000000000D+01 + Atom C2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 -1.221207329462 + 0.4690000000D-01 0.1000000000D+01 + Atom C2 Shell 14 P 3 bf 28 - 30 0.000000000000 0.000000000000 -1.221207329462 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 -1.221207329462 + 0.1517000000D+00 0.1000000000D+01 + Atom C2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 -1.221207329462 + 0.4041000000D-01 0.1000000000D+01 + Atom C2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 -1.221207329462 + 0.5500000000D+00 0.1000000000D+01 + Atom C2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 -1.221207329462 + 0.1510000000D+00 0.1000000000D+01 + There are 26 symmetry adapted cartesian basis functions of A1 symmetry. + There are 4 symmetry adapted cartesian basis functions of A2 symmetry. + There are 10 symmetry adapted cartesian basis functions of B1 symmetry. + There are 10 symmetry adapted cartesian basis functions of B2 symmetry. + There are 22 symmetry adapted basis functions of A1 symmetry. + There are 4 symmetry adapted basis functions of A2 symmetry. + There are 10 symmetry adapted basis functions of B1 symmetry. + There are 10 symmetry adapted basis functions of B2 symmetry. + 46 basis functions, 86 primitive gaussians, 50 cartesian basis functions + 7 alpha electrons 7 beta electrons + nuclear repulsion energy 22.4602086532 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 18:30:52 2019, MaxMem= 13421772800 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 46 RedAO= T EigKep= 4.99D-03 NBF= 22 4 10 10 + NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 22 4 10 10 + Leave Link 302 at Thu Apr 4 18:30:52 2019, MaxMem= 13421772800 cpu: 3.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 18:30:52 2019, MaxMem= 13421772800 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 4.04D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -112.716095399892 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) + Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) + (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) + (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (DLTA) + (DLTA) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) + (PI) (PI) (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Thu Apr 4 18:30:52 2019, MaxMem= 13421772800 cpu: 4.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1457095. + IVT= 27684 IEndB= 27684 NGot= 13421772800 MDV= 13421430591 + LenX= 13421430591 LenY= 13421427650 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -112.728346196535 + DIIS: error= 2.79D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -112.728346196535 IErMin= 1 ErrMin= 2.79D-02 + ErrMax= 2.79D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-02 BMatP= 5.63D-02 + IDIUse=3 WtCom= 7.21D-01 WtEn= 2.79D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.637 Goal= None Shift= 0.000 + GapD= 0.637 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=4.57D-03 MaxDP=5.69D-02 OVMax= 5.36D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -112.749097712335 Delta-E= -0.020751515799 Rises=F Damp=F + DIIS: error= 1.31D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -112.749097712335 IErMin= 2 ErrMin= 1.31D-02 + ErrMax= 1.31D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-03 BMatP= 5.63D-02 + IDIUse=3 WtCom= 8.69D-01 WtEn= 1.31D-01 + Coeff-Com: 0.173D+00 0.827D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.150D+00 0.850D+00 + Gap= 0.629 Goal= None Shift= 0.000 + RMSDP=1.53D-03 MaxDP=2.43D-02 DE=-2.08D-02 OVMax= 3.45D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -112.752692191917 Delta-E= -0.003594479583 Rises=F Damp=F + DIIS: error= 7.69D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -112.752692191917 IErMin= 3 ErrMin= 7.69D-03 + ErrMax= 7.69D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-03 BMatP= 7.15D-03 + IDIUse=3 WtCom= 9.23D-01 WtEn= 7.69D-02 + Coeff-Com: -0.350D-01 0.353D+00 0.682D+00 + Coeff-En: 0.000D+00 0.172D+00 0.828D+00 + Coeff: -0.323D-01 0.339D+00 0.693D+00 + Gap= 0.636 Goal= None Shift= 0.000 + RMSDP=5.90D-04 MaxDP=1.01D-02 DE=-3.59D-03 OVMax= 1.21D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -112.754420367302 Delta-E= -0.001728175385 Rises=F Damp=F + DIIS: error= 5.28D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -112.754420367302 IErMin= 4 ErrMin= 5.28D-04 + ErrMax= 5.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-05 BMatP= 2.49D-03 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.28D-03 + Coeff-Com: -0.385D-02-0.158D-01 0.220D-01 0.998D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.383D-02-0.157D-01 0.219D-01 0.998D+00 + Gap= 0.633 Goal= None Shift= 0.000 + RMSDP=8.69D-05 MaxDP=1.01D-03 DE=-1.73D-03 OVMax= 1.93D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -112.754443599559 Delta-E= -0.000023232256 Rises=F Damp=F + DIIS: error= 1.65D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -112.754443599559 IErMin= 5 ErrMin= 1.65D-04 + ErrMax= 1.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-06 BMatP= 1.33D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.65D-03 + Coeff-Com: 0.267D-02-0.209D-01-0.631D-01-0.104D+00 0.119D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.266D-02-0.208D-01-0.630D-01-0.104D+00 0.119D+01 + Gap= 0.634 Goal= None Shift= 0.000 + RMSDP=3.99D-05 MaxDP=6.49D-04 DE=-2.32D-05 OVMax= 9.46D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -112.754446176810 Delta-E= -0.000002577251 Rises=F Damp=F + DIIS: error= 3.17D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -112.754446176810 IErMin= 6 ErrMin= 3.17D-05 + ErrMax= 3.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-08 BMatP= 1.64D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.431D-03 0.484D-02 0.108D-01 0.120D-01-0.293D+00 0.127D+01 + Coeff: -0.431D-03 0.484D-02 0.108D-01 0.120D-01-0.293D+00 0.127D+01 + Gap= 0.634 Goal= None Shift= 0.000 + RMSDP=7.11D-06 MaxDP=1.16D-04 DE=-2.58D-06 OVMax= 1.23D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -112.754446252698 Delta-E= -0.000000075888 Rises=F Damp=F + DIIS: error= 7.70D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -112.754446252698 IErMin= 7 ErrMin= 7.70D-06 + ErrMax= 7.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-09 BMatP= 4.58D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.596D-04-0.651D-03-0.178D-02 0.100D-02 0.460D-01-0.410D+00 + Coeff-Com: 0.137D+01 + Coeff: 0.596D-04-0.651D-03-0.178D-02 0.100D-02 0.460D-01-0.410D+00 + Coeff: 0.137D+01 + Gap= 0.634 Goal= None Shift= 0.000 + RMSDP=1.66D-06 MaxDP=3.04D-05 DE=-7.59D-08 OVMax= 2.59D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -112.754446256597 Delta-E= -0.000000003899 Rises=F Damp=F + DIIS: error= 9.68D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -112.754446256597 IErMin= 8 ErrMin= 9.68D-07 + ErrMax= 9.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-11 BMatP= 2.72D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D-05-0.188D-04-0.394D-04-0.294D-03-0.100D-02 0.612D-01 + Coeff-Com: -0.341D+00 0.128D+01 + Coeff: 0.100D-05-0.188D-04-0.394D-04-0.294D-03-0.100D-02 0.612D-01 + Coeff: -0.341D+00 0.128D+01 + Gap= 0.634 Goal= None Shift= 0.000 + RMSDP=2.17D-07 MaxDP=4.02D-06 DE=-3.90D-09 OVMax= 3.48D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -112.754446256658 Delta-E= -0.000000000062 Rises=F Damp=F + DIIS: error= 7.64D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -112.754446256658 IErMin= 9 ErrMin= 7.64D-08 + ErrMax= 7.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-13 BMatP= 3.85D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.970D-06 0.124D-04 0.350D-04 0.325D-04-0.510D-03-0.433D-02 + Coeff-Com: 0.370D-01-0.199D+00 0.117D+01 + Coeff: -0.970D-06 0.124D-04 0.350D-04 0.325D-04-0.510D-03-0.433D-02 + Coeff: 0.370D-01-0.199D+00 0.117D+01 + Gap= 0.634 Goal= None Shift= 0.000 + RMSDP=1.84D-08 MaxDP=2.62D-07 DE=-6.15D-11 OVMax= 3.03D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -112.754446256658 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 9.96D-09 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -112.754446256658 IErMin=10 ErrMin= 9.96D-09 + ErrMax= 9.96D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-15 BMatP= 1.51D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.300D-06-0.366D-05-0.107D-04-0.620D-05 0.170D-03 0.745D-03 + Coeff-Com: -0.808D-02 0.481D-01-0.353D+00 0.131D+01 + Coeff: 0.300D-06-0.366D-05-0.107D-04-0.620D-05 0.170D-03 0.745D-03 + Coeff: -0.808D-02 0.481D-01-0.353D+00 0.131D+01 + Gap= 0.634 Goal= None Shift= 0.000 + RMSDP=2.41D-09 MaxDP=4.03D-08 DE=-1.14D-13 OVMax= 4.27D-08 + + SCF Done: E(ROHF) = -112.754446257 A.U. after 10 cycles + NFock= 10 Conv=0.24D-08 -V/T= 2.0017 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.125577582418D+02 PE=-3.105383598394D+02 EE= 6.276594668771D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Thu Apr 4 18:30:53 2019, MaxMem= 13421772800 cpu: 8.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 4.04D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.33D-04 + Largest core mixing into a valence orbital is 3.62D-05 + Largest valence mixing into a core orbital is 1.33D-04 + Largest core mixing into a valence orbital is 3.62D-05 + Range of M.O.s used for correlation: 3 46 + NBasis= 46 NAE= 7 NBE= 7 NFC= 2 NFV= 0 + NROrb= 44 NOA= 5 NOB= 5 NVA= 39 NVB= 39 + Singles contribution to E2= -0.4447978867D-16 + Leave Link 801 at Thu Apr 4 18:30:53 2019, MaxMem= 13421772800 cpu: 3.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 5 LenV= 13421563317 + LASXX= 50118 LTotXX= 50118 LenRXX= 50118 + LTotAB= 55470 MaxLAS= 280500 LenRXY= 280500 + NonZer= 297660 LenScr= 786432 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1117050 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 5 LenV= 13421563317 + LASXX= 50118 LTotXX= 50118 LenRXX= 280500 + LTotAB= 43378 MaxLAS= 280500 LenRXY= 43378 + NonZer= 297660 LenScr= 786432 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1110310 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1285642007D-01 E2= -0.3957816906D-01 + alpha-beta T2 = 0.7258591442D-01 E2= -0.2205931229D+00 + beta-beta T2 = 0.1285642007D-01 E2= -0.3957816906D-01 + ANorm= 0.1047997497D+01 + E2 = -0.2997494610D+00 EUMP2 = -0.11305419571766D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.11275444626D+03 E(PMP2)= -0.11305419572D+03 + Leave Link 804 at Thu Apr 4 18:30:53 2019, MaxMem= 13421772800 cpu: 7.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1409935. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + MP4(R+Q)= 0.40251819D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 5.8664722D-02 conv= 1.00D-05. + RLE energy= -0.2946024612 + E3= 0.12117412D-02 EROMP3= -0.11305298398D+03 + E4(SDQ)= -0.10285359D-01 ROMP4(SDQ)= -0.11306326934D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.29451254 E(Corr)= -113.04895879 + NORM(A)= 0.10459431D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.5711321D-01 conv= 1.00D-05. + RLE energy= -0.2943174101 + DE(Corr)= -0.29249965 E(CORR)= -113.04694591 Delta= 2.01D-03 + NORM(A)= 0.10458304D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.9662289D-01 conv= 1.00D-05. + RLE energy= -0.2996387280 + DE(Corr)= -0.29468104 E(CORR)= -113.04912729 Delta=-2.18D-03 + NORM(A)= 0.10489439D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.9374214D-01 conv= 1.00D-05. + RLE energy= -0.3113930968 + DE(Corr)= -0.29868771 E(CORR)= -113.05313396 Delta=-4.01D-03 + NORM(A)= 0.10656666D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.5937971D-01 conv= 1.00D-05. + RLE energy= -0.3061691544 + DE(Corr)= -0.31292798 E(CORR)= -113.06737424 Delta=-1.42D-02 + NORM(A)= 0.10564468D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.9769307D-02 conv= 1.00D-05. + RLE energy= -0.3066559180 + DE(Corr)= -0.30585003 E(CORR)= -113.06029629 Delta= 7.08D-03 + NORM(A)= 0.10574103D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.0130338D-03 conv= 1.00D-05. + RLE energy= -0.3066594221 + DE(Corr)= -0.30666612 E(CORR)= -113.06111237 Delta=-8.16D-04 + NORM(A)= 0.10574227D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.9430469D-04 conv= 1.00D-05. + RLE energy= -0.3066613032 + DE(Corr)= -0.30666348 E(CORR)= -113.06110974 Delta= 2.64D-06 + NORM(A)= 0.10574225D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 7.8812591D-05 conv= 1.00D-05. + RLE energy= -0.3066605110 + DE(Corr)= -0.30665991 E(CORR)= -113.06110616 Delta= 3.57D-06 + NORM(A)= 0.10574233D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.7087048D-05 conv= 1.00D-05. + RLE energy= -0.3066604428 + DE(Corr)= -0.30666059 E(CORR)= -113.06110684 Delta=-6.81D-07 + NORM(A)= 0.10574232D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 7.2697800D-06 conv= 1.00D-05. + RLE energy= -0.3066604360 + DE(Corr)= -0.30666038 E(CORR)= -113.06110663 Delta= 2.11D-07 + NORM(A)= 0.10574234D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.1168260D-06 conv= 1.00D-05. + RLE energy= -0.3066604570 + DE(Corr)= -0.30666045 E(CORR)= -113.06110671 Delta=-7.61D-08 + NORM(A)= 0.10574234D+01 + CI/CC converged in 12 iterations to DelEn=-7.61D-08 Conv= 1.00D-07 ErrA1= 2.12D-06 Conv= 1.00D-05 + Largest amplitude= 4.62D-02 + Time for triples= 1636.41 seconds. + T4(CCSD)= -0.13891262D-01 + T5(CCSD)= 0.15164444D-02 + CCSD(T)= -0.11307348153D+03 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 18:32:15 2019, MaxMem= 13421772800 cpu: 1870.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) + Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) + 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-0.265086 0.000000 + 2 C 0.265086 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O -0.265086 0.000000 + 2 C 0.265086 0.000000 + Electronic spatial extent (au): = 40.1104 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -0.2725 Tot= 0.2725 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -10.2557 YY= -10.2557 ZZ= -12.3763 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.7069 YY= 0.7069 ZZ= -1.4137 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 6.2964 XYY= 0.0000 + XXY= 0.0000 XXZ= 1.0151 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 1.0151 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -9.1050 YYYY= -9.1050 ZZZZ= -37.6695 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -3.0350 XXZZ= -7.1232 YYZZ= -7.1232 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.246020865323D+01 E-N=-3.105383597607D+02 KE= 1.125577582418D+02 + Symmetry A1 KE= 1.046505975204D+02 + Symmetry A2 KE=-1.190131048775D-50 + Symmetry B1 KE= 3.953580360696D+00 + Symmetry B2 KE= 3.953580360696D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -20.678554 29.200397 + 2 O -11.374899 16.041993 + 3 O -1.528094 2.894328 + 4 O -0.808079 2.620190 + 5 O -0.639867 1.976790 + 6 O -0.639867 1.976790 + 7 O -0.554994 1.568390 + 8 V 0.078818 0.367927 + 9 V 0.078818 0.367927 + 10 V 0.081379 0.163976 + 11 V 0.105608 0.186210 + 12 V 0.170201 1.055345 + 13 V 0.170201 1.055345 + 14 V 0.225220 0.310880 + 15 V 0.247905 0.570071 + 16 V 0.247905 0.570071 + 17 V 0.334983 0.665499 + 18 V 0.433832 0.523111 + 19 V 0.433832 0.523111 + 20 V 0.522353 0.927223 + 21 V 0.602587 0.917596 + 22 V 0.602587 0.917596 + 23 V 0.697458 1.227001 + 24 V 0.746385 1.700165 + 25 V 0.746385 1.700165 + 26 V 0.939873 2.429817 + 27 V 1.054305 1.283080 + 28 V 1.054305 1.283080 + 29 V 1.057466 2.637401 + 30 V 1.206757 2.193456 + 31 V 1.206757 2.193456 + 32 V 1.426702 3.204926 + 33 V 1.652607 2.210850 + 34 V 1.652607 2.210850 + 35 V 1.670957 3.893285 + 36 V 1.670957 3.893285 + 37 V 1.966273 2.651868 + 38 V 1.966273 2.651868 + 39 V 2.137794 3.386328 + 40 V 2.230852 4.539761 + 41 V 2.987837 5.088842 + 42 V 3.550084 4.838402 + 43 V 3.550084 4.838402 + 44 V 3.670677 5.038443 + 45 V 3.670677 5.038443 + 46 V 4.035261 6.029181 + Total kinetic energy from orbitals= 1.125577582418D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + 2 C(13) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 18:32:15 2019, MaxMem= 13421772800 cpu: 4.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\C1O1\LOOS\04-Apr-2019 + \0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\O\C,1,1.1309114 + \\Version=ES64L-G09RevD.01\State=1-SG\HF=-112.7544463\MP2=-113.0541957 + \MP3=-113.052984\PUHF=-112.7544463\PMP2-0=-113.0541957\MP4SDQ=-113.063 + 2693\CCSD=-113.0611067\CCSD(T)=-113.0734815\RMSD=2.407e-09\PG=C*V [C*( + C1O1)]\\@ + + + THE ONLY DIFFERENCE BETWEEN ECCENTRICS AND JOGGERS + IS THAT JOGGERS WEAR SWEATBANDS WHEN THEY RUN IN THE RAIN. + Job cpu time: 0 days 0 hours 31 minutes 51.6 seconds. + File lengths (MBytes): RWF= 88 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 18:32:15 2019. diff --git a/G09/Large_core/Molecules/avdz/CO2.out b/G09/Large_core/Molecules/avdz/CO2.out new file mode 100644 index 0000000..a1b3925 --- /dev/null +++ b/G09/Large_core/Molecules/avdz/CO2.out @@ -0,0 +1,3544 @@ + Entering Gaussian System, Link 0=g09 + Input=CO2.inp + Output=CO2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-102430.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 102431. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 18:32:15 2019, MaxMem= 13421772800 cpu: 2.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + O 1 R + X 1 1. 2 90. + O 1 R 3 90. 2 180. 0 + Variables: + R 1.16288 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 12 16 16 + AtmWgt= 12.0000000 15.9949146 15.9949146 + NucSpn= 0 0 0 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 + AtZNuc= 6.0000000 8.0000000 8.0000000 + Leave Link 101 at Thu Apr 4 18:32:15 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.162879 + 3 8 0 0.000000 0.000000 -1.162879 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 C 0.000000 + 2 O 1.162879 0.000000 + 3 O 1.162879 2.325759 0.000000 + Stoichiometry CO2 + Framework group D*H[O(C),C*(O.O)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.162879 + 3 8 0 0.000000 0.000000 -1.162879 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 11.6825023 11.6825023 + Leave Link 202 at Thu Apr 4 18:32:15 2019, MaxMem= 13421772800 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 75 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.4690000000D-01 0.1000000000D+01 + Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 + 0.4041000000D-01 0.1000000000D+01 + Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.5500000000D+00 0.1000000000D+01 + Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000 + 0.1510000000D+00 0.1000000000D+01 + Atom O2 Shell 10 S 7 bf 24 - 24 0.000000000000 0.000000000000 2.197523704958 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O2 Shell 11 S 7 bf 25 - 25 0.000000000000 0.000000000000 2.197523704958 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 2.197523704958 + 0.3023000000D+00 0.1000000000D+01 + Atom O2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 2.197523704958 + 0.7896000000D-01 0.1000000000D+01 + Atom O2 Shell 14 P 3 bf 28 - 30 0.000000000000 0.000000000000 2.197523704958 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 2.197523704958 + 0.2753000000D+00 0.1000000000D+01 + Atom O2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 2.197523704958 + 0.6856000000D-01 0.1000000000D+01 + Atom O2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 2.197523704958 + 0.1185000000D+01 0.1000000000D+01 + Atom O2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 2.197523704958 + 0.3320000000D+00 0.1000000000D+01 + Atom O3 Shell 19 S 7 bf 47 - 47 0.000000000000 0.000000000000 -2.197523704958 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O3 Shell 20 S 7 bf 48 - 48 0.000000000000 0.000000000000 -2.197523704958 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O3 Shell 21 S 1 bf 49 - 49 0.000000000000 0.000000000000 -2.197523704958 + 0.3023000000D+00 0.1000000000D+01 + Atom O3 Shell 22 S 1 bf 50 - 50 0.000000000000 0.000000000000 -2.197523704958 + 0.7896000000D-01 0.1000000000D+01 + Atom O3 Shell 23 P 3 bf 51 - 53 0.000000000000 0.000000000000 -2.197523704958 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O3 Shell 24 P 1 bf 54 - 56 0.000000000000 0.000000000000 -2.197523704958 + 0.2753000000D+00 0.1000000000D+01 + Atom O3 Shell 25 P 1 bf 57 - 59 0.000000000000 0.000000000000 -2.197523704958 + 0.6856000000D-01 0.1000000000D+01 + Atom O3 Shell 26 D 1 bf 60 - 64 0.000000000000 0.000000000000 -2.197523704958 + 0.1185000000D+01 0.1000000000D+01 + Atom O3 Shell 27 D 1 bf 65 - 69 0.000000000000 0.000000000000 -2.197523704958 + 0.3320000000D+00 0.1000000000D+01 + There are 23 symmetry adapted cartesian basis functions of AG symmetry. + There are 4 symmetry adapted cartesian basis functions of B1G symmetry. + There are 7 symmetry adapted cartesian basis functions of B2G symmetry. + There are 7 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 16 symmetry adapted cartesian basis functions of B1U symmetry. + There are 8 symmetry adapted cartesian basis functions of B2U symmetry. + There are 8 symmetry adapted cartesian basis functions of B3U symmetry. + There are 19 symmetry adapted basis functions of AG symmetry. + There are 4 symmetry adapted basis functions of B1G symmetry. + There are 7 symmetry adapted basis functions of B2G symmetry. + There are 7 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 14 symmetry adapted basis functions of B1U symmetry. + There are 8 symmetry adapted basis functions of B2U symmetry. + There are 8 symmetry adapted basis functions of B3U symmetry. + 69 basis functions, 129 primitive gaussians, 75 cartesian basis functions + 11 alpha electrons 11 beta electrons + nuclear repulsion energy 58.2473807728 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 18:32:15 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 69 RedAO= T EigKep= 2.75D-03 NBF= 19 4 7 7 2 14 8 8 + NBsUse= 69 1.00D-06 EigRej= -1.00D+00 NBFU= 19 4 7 7 2 14 8 8 + Leave Link 302 at Thu Apr 4 18:32:16 2019, MaxMem= 13421772800 cpu: 4.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 18:32:16 2019, MaxMem= 13421772800 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 4.04D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -187.673168976661 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) + (PIU) (PIG) (PIG) + Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGG) + (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (DLTG) (DLTG) + (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (DLTU) + (DLTU) (SGG) (SGU) (PIG) (PIG) (DLTG) (DLTG) (PIU) + (PIU) (SGG) (SGU) (DLTG) (DLTG) (PIG) (PIG) (PIU) + (PIU) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (DLTU) + (DLTU) (PIU) (PIU) (DLTG) (DLTG) (SGG) (PIG) (PIG) + (SGG) (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Thu Apr 4 18:32:16 2019, MaxMem= 13421772800 cpu: 4.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3823303. + IVT= 38063 IEndB= 38063 NGot= 13421772800 MDV= 13420951703 + LenX= 13420951703 LenY= 13420945637 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2415 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -187.592611748308 + DIIS: error= 5.05D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -187.592611748308 IErMin= 1 ErrMin= 5.05D-02 + ErrMax= 5.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-01 BMatP= 1.42D-01 + IDIUse=3 WtCom= 4.95D-01 WtEn= 5.05D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.579 Goal= None Shift= 0.000 + GapD= 0.579 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=4.19D-03 MaxDP=7.29D-02 OVMax= 7.38D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -187.640501708016 Delta-E= -0.047889959708 Rises=F Damp=F + DIIS: error= 2.02D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -187.640501708016 IErMin= 2 ErrMin= 2.02D-02 + ErrMax= 2.02D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-02 BMatP= 1.42D-01 + IDIUse=3 WtCom= 7.98D-01 WtEn= 2.02D-01 + Coeff-Com: 0.272D+00 0.728D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.217D+00 0.783D+00 + Gap= 0.613 Goal= None Shift= 0.000 + RMSDP=1.83D-03 MaxDP=3.06D-02 DE=-4.79D-02 OVMax= 5.22D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -187.659424343585 Delta-E= -0.018922635569 Rises=F Damp=F + DIIS: error= 8.97D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -187.659424343585 IErMin= 3 ErrMin= 8.97D-03 + ErrMax= 8.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-03 BMatP= 3.04D-02 + IDIUse=3 WtCom= 9.10D-01 WtEn= 8.97D-02 + Coeff-Com: -0.384D-01 0.242D+00 0.797D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.349D-01 0.220D+00 0.815D+00 + Gap= 0.601 Goal= None Shift= 0.000 + RMSDP=5.54D-04 MaxDP=1.14D-02 DE=-1.89D-02 OVMax= 1.05D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -187.662267833096 Delta-E= -0.002843489510 Rises=F Damp=F + DIIS: error= 7.03D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -187.662267833096 IErMin= 4 ErrMin= 7.03D-04 + ErrMax= 7.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-05 BMatP= 4.44D-03 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.03D-03 + Coeff-Com: -0.383D-02-0.136D-01 0.111D-01 0.101D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.380D-02-0.135D-01 0.110D-01 0.101D+01 + Gap= 0.599 Goal= None Shift= 0.000 + RMSDP=7.91D-05 MaxDP=1.69D-03 DE=-2.84D-03 OVMax= 2.63D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -187.662307290013 Delta-E= -0.000039456918 Rises=F Damp=F + DIIS: error= 3.50D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -187.662307290013 IErMin= 5 ErrMin= 3.50D-04 + ErrMax= 3.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-06 BMatP= 2.43D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.50D-03 + Coeff-Com: 0.322D-02-0.176D-01-0.810D-01-0.289D-01 0.112D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.321D-02-0.176D-01-0.807D-01-0.288D-01 0.112D+01 + Gap= 0.599 Goal= None Shift= 0.000 + RMSDP=3.82D-05 MaxDP=8.85D-04 DE=-3.95D-05 OVMax= 8.07D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -187.662312151035 Delta-E= -0.000004861022 Rises=F Damp=F + DIIS: error= 4.61D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -187.662312151035 IErMin= 6 ErrMin= 4.61D-05 + ErrMax= 4.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.54D-08 BMatP= 4.07D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.826D-03 0.600D-02 0.247D-01-0.142D-01-0.397D+00 0.138D+01 + Coeff: -0.826D-03 0.600D-02 0.247D-01-0.142D-01-0.397D+00 0.138D+01 + Gap= 0.599 Goal= None Shift= 0.000 + RMSDP=7.68D-06 MaxDP=1.47D-04 DE=-4.86D-06 OVMax= 2.08D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -187.662312335789 Delta-E= -0.000000184755 Rises=F Damp=F + DIIS: error= 6.59D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -187.662312335789 IErMin= 7 ErrMin= 6.59D-06 + ErrMax= 6.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-09 BMatP= 8.54D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.141D-03-0.110D-02-0.463D-02 0.298D-02 0.844D-01-0.387D+00 + Coeff-Com: 0.131D+01 + Coeff: 0.141D-03-0.110D-02-0.463D-02 0.298D-02 0.844D-01-0.387D+00 + Coeff: 0.131D+01 + Gap= 0.599 Goal= None Shift= 0.000 + RMSDP=1.05D-06 MaxDP=1.88D-05 DE=-1.85D-07 OVMax= 2.96D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -187.662312339146 Delta-E= -0.000000003357 Rises=F Damp=F + DIIS: error= 5.57D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -187.662312339146 IErMin= 8 ErrMin= 5.57D-07 + ErrMax= 5.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-11 BMatP= 1.69D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.211D-04 0.164D-03 0.676D-03-0.621D-03-0.129D-01 0.662D-01 + Coeff-Com: -0.298D+00 0.124D+01 + Coeff: -0.211D-04 0.164D-03 0.676D-03-0.621D-03-0.129D-01 0.662D-01 + Coeff: -0.298D+00 0.124D+01 + Gap= 0.599 Goal= None Shift= 0.000 + RMSDP=1.09D-07 MaxDP=1.70D-06 DE=-3.36D-09 OVMax= 2.52D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -187.662312339181 Delta-E= -0.000000000035 Rises=F Damp=F + DIIS: error= 5.93D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -187.662312339181 IErMin= 9 ErrMin= 5.93D-08 + ErrMax= 5.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-13 BMatP= 1.74D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.326D-05-0.238D-04-0.103D-03 0.105D-03 0.199D-02-0.103D-01 + Coeff-Com: 0.491D-01-0.262D+00 0.122D+01 + Coeff: 0.326D-05-0.238D-04-0.103D-03 0.105D-03 0.199D-02-0.103D-01 + Coeff: 0.491D-01-0.262D+00 0.122D+01 + Gap= 0.599 Goal= None Shift= 0.000 + RMSDP=1.04D-08 MaxDP=9.03D-08 DE=-3.47D-11 OVMax= 2.20D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -187.662312339182 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 6.69D-09 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -187.662312339182 IErMin=10 ErrMin= 6.69D-09 + ErrMax= 6.69D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-15 BMatP= 1.99D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.119D-06 0.851D-06 0.353D-05-0.525D-05-0.594D-04 0.227D-03 + Coeff-Com: -0.626D-03 0.818D-02-0.120D+00 0.111D+01 + Coeff: -0.119D-06 0.851D-06 0.353D-05-0.525D-05-0.594D-04 0.227D-03 + Coeff: -0.626D-03 0.818D-02-0.120D+00 0.111D+01 + Gap= 0.599 Goal= None Shift= 0.000 + RMSDP=9.04D-10 MaxDP=1.06D-08 DE=-7.39D-13 OVMax= 1.57D-08 + + SCF Done: E(ROHF) = -187.662312339 A.U. after 10 cycles + NFock= 10 Conv=0.90D-09 -V/T= 2.0020 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.872930054108D+02 PE=-5.593205056044D+02 EE= 1.261178070816D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Thu Apr 4 18:32:17 2019, MaxMem= 13421772800 cpu: 13.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 4.04D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.09D-04 + Largest core mixing into a valence orbital is 4.49D-05 + Largest valence mixing into a core orbital is 1.09D-04 + Largest core mixing into a valence orbital is 4.49D-05 + Range of M.O.s used for correlation: 4 69 + NBasis= 69 NAE= 11 NBE= 11 NFC= 3 NFV= 0 + NROrb= 66 NOA= 8 NOB= 8 NVA= 58 NVB= 58 + + **** Warning!!: The largest alpha MO coefficient is 0.10305265D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.10305265D+02 + + Singles contribution to E2= -0.5323809545D-16 + Leave Link 801 at Thu Apr 4 18:32:17 2019, MaxMem= 13421772800 cpu: 5.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 8 LenV= 13421504898 + LASXX= 135578 LTotXX= 135578 LenRXX= 281262 + LTotAB= 145684 MaxLAS= 906048 LenRXY= 0 + NonZer= 416840 LenScr= 1179648 LnRSAI= 906048 + LnScr1= 1966080 LExtra= 0 Total= 4333038 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 8. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 8 LenV= 13421504898 + LASXX= 135578 LTotXX= 135578 LenRXX= 247886 + LTotAB= 112308 MaxLAS= 906048 LenRXY= 0 + NonZer= 383464 LenScr= 1048576 LnRSAI= 906048 + LnScr1= 1966080 LExtra= 0 Total= 4168590 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 8. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.2187938078D-01 E2= -0.7081411019D-01 + alpha-beta T2 = 0.1085589404D+00 E2= -0.3646068627D+00 + beta-beta T2 = 0.2187938078D-01 E2= -0.7081411019D-01 + ANorm= 0.1073460620D+01 + E2 = -0.5062350831D+00 EUMP2 = -0.18816854742229D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.18766231234D+03 E(PMP2)= -0.18816854742D+03 + Leave Link 804 at Thu Apr 4 18:32:17 2019, MaxMem= 13421772800 cpu: 11.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 3 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=3748581. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2415 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + MP4(R+Q)= -0.43297195D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.1818802D-01 conv= 1.00D-05. + RLE energy= -0.4968205144 + E3= 0.13922691D-01 EROMP3= -0.18815462473D+03 + E4(SDQ)= -0.12891725D-01 ROMP4(SDQ)= -0.18816751646D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.49664211 E(Corr)= -188.15895445 + NORM(A)= 0.10699797D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 6.4548189D-01 conv= 1.00D-05. + RLE energy= -0.4920709468 + DE(Corr)= -0.48257676 E(CORR)= -188.14488910 Delta= 1.41D-02 + NORM(A)= 0.10679882D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 4.1371040D-01 conv= 1.00D-05. + RLE energy= -0.4983146856 + DE(Corr)= -0.48910444 E(CORR)= -188.15141678 Delta=-6.53D-03 + NORM(A)= 0.10706087D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 3.7537386D-01 conv= 1.00D-05. + RLE energy= -0.5029354014 + DE(Corr)= -0.49019189 E(CORR)= -188.15250423 Delta=-1.09D-03 + NORM(A)= 0.10831327D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 2.5206106D-01 conv= 1.00D-05. + RLE energy= -0.5018126310 + DE(Corr)= -0.50930123 E(CORR)= -188.17161357 Delta=-1.91D-02 + NORM(A)= 0.10766512D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 4.2409871D-02 conv= 1.00D-05. + RLE energy= -0.5018328302 + DE(Corr)= -0.50056532 E(CORR)= -188.16287766 Delta= 8.74D-03 + NORM(A)= 0.10775049D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.6030852D-03 conv= 1.00D-05. + RLE energy= -0.5018551526 + DE(Corr)= -0.50186533 E(CORR)= -188.16417767 Delta=-1.30D-03 + NORM(A)= 0.10775323D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 5.6289398D-04 conv= 1.00D-05. + RLE energy= -0.5018575349 + DE(Corr)= -0.50185766 E(CORR)= -188.16417000 Delta= 7.67D-06 + NORM(A)= 0.10775331D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.6664526D-04 conv= 1.00D-05. + RLE energy= -0.5018560581 + DE(Corr)= -0.50185513 E(CORR)= -188.16416747 Delta= 2.53D-06 + NORM(A)= 0.10775335D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 5.3057373D-05 conv= 1.00D-05. + RLE energy= -0.5018560865 + DE(Corr)= -0.50185650 E(CORR)= -188.16416884 Delta=-1.37D-06 + NORM(A)= 0.10775331D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.3458265D-05 conv= 1.00D-05. + RLE energy= -0.5018560246 + DE(Corr)= -0.50185595 E(CORR)= -188.16416829 Delta= 5.48D-07 + NORM(A)= 0.10775331D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 4.4500180D-06 conv= 1.00D-05. + RLE energy= -0.5018560879 + DE(Corr)= -0.50185609 E(CORR)= -188.16416843 Delta=-1.34D-07 + NORM(A)= 0.10775331D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.6585734D-06 conv= 1.00D-05. + RLE energy= -0.5018560958 + DE(Corr)= -0.50185608 E(CORR)= -188.16416842 Delta= 5.49D-09 + NORM(A)= 0.10775331D+01 + CI/CC converged in 13 iterations to DelEn= 5.49D-09 Conv= 1.00D-07 ErrA1= 1.66D-06 Conv= 1.00D-05 + Largest amplitude= 5.32D-02 + Time for triples= 10170.17 seconds. + T4(CCSD)= -0.23328025D-01 + T5(CCSD)= 0.22661023D-02 + CCSD(T)= -0.18818523035D+03 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 18:40:03 2019, MaxMem= 13421772800 cpu: 10750.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) + (PIU) (PIG) (PIG) + Virtual (SGG) (PIU) (PIU) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) (SGG) (SGU) (PIU) (PIU) (SGU) (DLTG) (DLTG) + (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) + (DLTU) (DLTU) (PIG) (PIG) (SGU) (DLTG) (DLTG) + (PIU) (PIU) (SGG) (SGU) (DLTG) (DLTG) (PIG) (PIG) + (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) + (DLTU) (DLTU) (PIU) (PIU) (DLTG) (DLTG) (SGG) + (PIG) (PIG) (SGG) (SGU) + The electronic state is 1-SGG. + Alpha occ. eigenvalues -- -20.66403 -20.66400 -11.47825 -1.53655 -1.48361 + Alpha occ. eigenvalues -- -0.80401 -0.74583 -0.71523 -0.71523 -0.54460 + Alpha occ. eigenvalues -- -0.54460 + Alpha virt. eigenvalues -- 0.05481 0.08594 0.08594 0.09288 0.19917 + Alpha virt. eigenvalues -- 0.20450 0.20450 0.21369 0.21369 0.24930 + Alpha virt. eigenvalues -- 0.26860 0.29907 0.29907 0.36680 0.40328 + Alpha virt. eigenvalues -- 0.40328 0.50027 0.70150 0.70150 0.72438 + Alpha virt. eigenvalues -- 0.72438 0.72690 0.78736 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Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -11.6416 YYYY= -11.6416 ZZZZ= -104.5385 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -3.8805 XXZZ= -19.2878 YYZZ= -19.2878 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 5.824738077283D+01 E-N=-5.593205055457D+02 KE= 1.872930054108D+02 + Symmetry AG KE= 1.013628581338D+02 + Symmetry B1G KE= 2.982868731940D-33 + Symmetry B2G KE= 4.659515500904D+00 + Symmetry B3G KE= 4.659515500904D+00 + Symmetry AU KE= 2.611119444370D-34 + Symmetry B1U KE= 6.929063609689D+01 + Symmetry B2U KE= 3.660240089106D+00 + Symmetry B3U KE= 3.660240089106D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGU)--O -20.664030 29.201044 + 2 (SGG)--O -20.664000 29.200132 + 3 (SGG)--O -11.478250 16.031869 + 4 (SGG)--O -1.536552 2.761509 + 5 (SGU)--O -1.483612 2.866006 + 6 (SGG)--O -0.804011 2.687919 + 7 (SGU)--O -0.745826 2.578267 + 8 (PIU)--O -0.715231 1.830120 + 9 (PIU)--O -0.715231 1.830120 + 10 (PIG)--O -0.544601 2.329758 + 11 (PIG)--O -0.544601 2.329758 + 12 (SGG)--V 0.054812 0.217909 + 13 (PIU)--V 0.085943 0.150728 + 14 (PIU)--V 0.085943 0.150728 + 15 (SGU)--V 0.092882 0.144424 + 16 (SGG)--V 0.199167 0.322563 + 17 (PIU)--V 0.204502 1.875707 + 18 (PIU)--V 0.204502 1.875707 + 19 (PIG)--V 0.213693 0.314028 + 20 (PIG)--V 0.213693 0.314028 + 21 (SGG)--V 0.249299 0.904531 + 22 (SGU)--V 0.268605 0.291781 + 23 (PIU)--V 0.299071 0.635504 + 24 (PIU)--V 0.299071 0.635504 + 25 (SGU)--V 0.366796 0.675749 + 26 (DLTG)--V 0.403278 0.527365 + 27 (DLTG)--V 0.403278 0.527365 + 28 (SGG)--V 0.500275 2.154190 + 29 (PIG)--V 0.701503 1.124023 + 30 (PIG)--V 0.701503 1.124023 + 31 (PIU)--V 0.724384 1.633283 + 32 (PIU)--V 0.724384 1.633283 + 33 (SGG)--V 0.726901 1.806117 + 34 (SGU)--V 0.787365 1.222497 + 35 (SGG)--V 0.947483 1.581408 + 36 (DLTU)--V 0.968254 1.194708 + 37 (DLTU)--V 0.968254 1.194708 + 38 (PIG)--V 1.088306 1.428986 + 39 (PIG)--V 1.088306 1.428986 + 40 (SGU)--V 1.105646 3.191288 + 41 (DLTG)--V 1.165167 1.425047 + 42 (DLTG)--V 1.165167 1.425047 + 43 (PIU)--V 1.313025 2.789043 + 44 (PIU)--V 1.313025 2.789043 + 45 (SGG)--V 1.323659 2.598022 + 46 (SGU)--V 1.585305 4.930233 + 47 (DLTG)--V 1.618535 2.207036 + 48 (DLTG)--V 1.618535 2.207036 + 49 (PIG)--V 1.777243 4.361787 + 50 (PIG)--V 1.777243 4.361787 + 51 (PIU)--V 1.777300 3.582653 + 52 (PIU)--V 1.777300 3.582653 + 53 (SGU)--V 1.910403 3.345785 + 54 (PIG)--V 2.286097 2.998046 + 55 (PIG)--V 2.286097 2.998046 + 56 (SGG)--V 2.614878 4.311103 + 57 (SGU)--V 2.758485 4.773971 + 58 (SGG)--V 2.809619 4.823957 + 59 (DLTU)--V 3.517528 4.790646 + 60 (DLTU)--V 3.517528 4.790646 + 61 (PIU)--V 3.609080 4.956851 + 62 (PIU)--V 3.609080 4.956851 + 63 (DLTG)--V 3.634389 4.902895 + 64 (DLTG)--V 3.634389 4.902895 + 65 (SGG)--V 3.707856 5.856082 + 66 (PIG)--V 3.934828 5.264362 + 67 (PIG)--V 3.934828 5.264362 + 68 (SGG)--V 4.062178 6.582954 + 69 (SGU)--V 4.205089 6.244918 + Total kinetic energy from orbitals= 1.872930054108D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 O(17) 0.00000 0.00000 0.00000 0.00000 + 3 O(17) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 18:40:04 2019, MaxMem= 13421772800 cpu: 5.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\C1O2\LOOS\04-Apr-2019 + \0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\C\O,1,1.1628794 + 6\X,1,1.,2,90.\O,1,1.16287946,3,90.,2,180.,0\\Version=ES64L-G09RevD.01 + \State=1-SGG\HF=-187.6623123\MP2=-188.1685474\MP3=-188.1546247\PUHF=-1 + 87.6623123\PMP2-0=-188.1685474\MP4SDQ=-188.1675165\CCSD=-188.1641684\C + CSD(T)=-188.1852303\RMSD=9.039e-10\PG=D*H [O(C1),C*(O1.O1)]\\@ + + + HERE WE GO...... + SLIDING DOWN THE RAZOR BLADE OF LIFE...... + TOM LEHRER + Job cpu time: 0 days 3 hours 0 minutes 5.8 seconds. + File lengths (MBytes): RWF= 76 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 18:40:04 2019. diff --git a/G09/Large_core/Molecules/avdz/CS.out b/G09/Large_core/Molecules/avdz/CS.out new file mode 100644 index 0000000..6e37146 --- /dev/null +++ b/G09/Large_core/Molecules/avdz/CS.out @@ -0,0 +1,2271 @@ + Entering Gaussian System, Link 0=g09 + Input=CS.inp + Output=CS.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-102757.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 102758. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 18:40:04 2019, MaxMem= 13421772800 cpu: 1.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + S 1 CS + Variables: + CS 1.54093 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 12 32 + AtmWgt= 12.0000000 31.9720718 + NucSpn= 0 0 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 + AtZNuc= 6.0000000 16.0000000 + Leave Link 101 at Thu Apr 4 18:40:04 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 16 0 0.000000 0.000000 1.540932 + --------------------------------------------------------------------- + Stoichiometry CS + Framework group C*V[C*(CS)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 -1.120678 + 2 16 0 0.000000 0.000000 0.420254 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 24.3935529 24.3935529 + Leave Link 202 at Thu Apr 4 18:40:04 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 78 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -2.117774379459 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -2.117774379459 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -2.117774379459 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -2.117774379459 + 0.4690000000D-01 0.1000000000D+01 + Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -2.117774379459 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 -2.117774379459 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -2.117774379459 + 0.4041000000D-01 0.1000000000D+01 + Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -2.117774379459 + 0.5500000000D+00 0.1000000000D+01 + Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -2.117774379459 + 0.1510000000D+00 0.1000000000D+01 + Atom S2 Shell 10 S 9 bf 24 - 24 0.000000000000 0.000000000000 0.794165392297 + 0.1108000000D+06 0.2473264502D-03 + 0.1661000000D+05 0.1917849609D-02 + 0.3781000000D+04 0.9949164926D-02 + 0.1071000000D+04 0.4024606574D-01 + 0.3498000000D+03 0.1284272288D+00 + 0.1263000000D+03 0.3030281224D+00 + 0.4926000000D+02 0.4205361301D+00 + 0.2016000000D+02 0.2302228118D+00 + 0.5720000000D+01 0.2021310901D-01 + Atom S2 Shell 11 S 8 bf 25 - 25 0.000000000000 0.000000000000 0.794165392297 + 0.3781000000D+04 -0.5704258203D-04 + 0.1071000000D+04 -0.1860388020D-03 + 0.3498000000D+03 -0.3427009259D-02 + 0.1263000000D+03 -0.1562304640D-01 + 0.4926000000D+02 -0.8130386109D-01 + 0.2016000000D+02 -0.5831059483D-01 + 0.5720000000D+01 0.5046764331D+00 + 0.2182000000D+01 0.5994579212D+00 + Atom S2 Shell 12 S 8 bf 26 - 26 0.000000000000 0.000000000000 0.794165392297 + 0.3781000000D+04 -0.7060308248D-05 + 0.1071000000D+04 0.2628275250D-04 + 0.1263000000D+03 0.1430252033D-02 + 0.4926000000D+02 0.4150870042D-02 + 0.2016000000D+02 0.1071433285D-01 + 0.5720000000D+01 -0.1137041117D+00 + 0.2182000000D+01 -0.4134807352D+00 + 0.4327000000D+00 0.1219112878D+01 + Atom S2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 0.794165392297 + 0.1570000000D+00 0.1000000000D+01 + Atom S2 Shell 14 S 1 bf 28 - 28 0.000000000000 0.000000000000 0.794165392297 + 0.5070000000D-01 0.1000000000D+01 + Atom S2 Shell 15 P 6 bf 29 - 31 0.000000000000 0.000000000000 0.794165392297 + 0.3997000000D+03 0.4492098529D-02 + 0.9419000000D+02 0.3429423432D-01 + 0.2975000000D+02 0.1448173162D+00 + 0.1077000000D+02 0.3552755390D+00 + 0.4119000000D+01 0.4613191954D+00 + 0.1625000000D+01 0.2056299248D+00 + Atom S2 Shell 16 P 6 bf 32 - 34 0.000000000000 0.000000000000 0.794165392297 + 0.9419000000D+02 0.3591120971D-03 + 0.2975000000D+02 -0.2649934096D-02 + 0.1077000000D+02 -0.2500977796D-02 + 0.4119000000D+01 -0.4704960514D-01 + 0.1625000000D+01 0.1371651777D+00 + 0.4726000000D+00 0.9235408885D+00 + Atom S2 Shell 17 P 1 bf 35 - 37 0.000000000000 0.000000000000 0.794165392297 + 0.1407000000D+00 0.1000000000D+01 + Atom S2 Shell 18 P 1 bf 38 - 40 0.000000000000 0.000000000000 0.794165392297 + 0.3990000000D-01 0.1000000000D+01 + Atom S2 Shell 19 D 1 bf 41 - 45 0.000000000000 0.000000000000 0.794165392297 + 0.4790000000D+00 0.1000000000D+01 + Atom S2 Shell 20 D 1 bf 46 - 50 0.000000000000 0.000000000000 0.794165392297 + 0.1520000000D+00 0.1000000000D+01 + There are 28 symmetry adapted cartesian basis functions of A1 symmetry. + There are 4 symmetry adapted cartesian basis functions of A2 symmetry. + There are 11 symmetry adapted cartesian basis functions of B1 symmetry. + There are 11 symmetry adapted cartesian basis functions of B2 symmetry. + There are 24 symmetry adapted basis functions of A1 symmetry. + There are 4 symmetry adapted basis functions of A2 symmetry. + There are 11 symmetry adapted basis functions of B1 symmetry. + There are 11 symmetry adapted basis functions of B2 symmetry. + 50 basis functions, 124 primitive gaussians, 54 cartesian basis functions + 11 alpha electrons 11 beta electrons + nuclear repulsion energy 32.9677148309 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 18:40:04 2019, MaxMem= 13421772800 cpu: 0.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 50 RedAO= T EigKep= 1.01D-03 NBF= 24 4 11 11 + NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 24 4 11 11 + Leave Link 302 at Thu Apr 4 18:40:04 2019, MaxMem= 13421772800 cpu: 3.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 18:40:04 2019, MaxMem= 13421772800 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 3.99D-02 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -434.938478876014 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (SG) + Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) + (DLTA) (DLTA) (SG) (PI) (PI) (SG) (DLTA) (DLTA) + (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (PI) + (PI) (DLTA) (DLTA) (SG) (SG) (DLTA) (DLTA) (PI) + (PI) (SG) (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Thu Apr 4 18:40:05 2019, MaxMem= 13421772800 cpu: 3.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1704058. + IVT= 29064 IEndB= 29064 NGot= 13421772800 MDV= 13421305981 + LenX= 13421305981 LenY= 13421302624 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -435.220798987527 + DIIS: error= 4.02D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -435.220798987527 IErMin= 1 ErrMin= 4.02D-02 + ErrMax= 4.02D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-01 BMatP= 1.23D-01 + IDIUse=3 WtCom= 5.98D-01 WtEn= 4.02D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.418 Goal= None Shift= 0.000 + GapD= 0.418 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=1.04D-02 MaxDP=1.04D-01 OVMax= 2.32D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -435.257737772909 Delta-E= -0.036938785382 Rises=F Damp=F + DIIS: error= 3.52D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -435.257737772909 IErMin= 2 ErrMin= 3.52D-02 + ErrMax= 3.52D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-02 BMatP= 1.23D-01 + IDIUse=3 WtCom= 6.48D-01 WtEn= 3.52D-01 + Coeff-Com: 0.402D+00 0.598D+00 + Coeff-En: 0.381D+00 0.619D+00 + Coeff: 0.394D+00 0.606D+00 + Gap= 0.510 Goal= None Shift= 0.000 + RMSDP=5.44D-03 MaxDP=6.45D-02 DE=-3.69D-02 OVMax= 1.08D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -435.331109180288 Delta-E= -0.073371407378 Rises=F Damp=F + DIIS: error= 6.34D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -435.331109180288 IErMin= 3 ErrMin= 6.34D-03 + ErrMax= 6.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-03 BMatP= 6.35D-02 + IDIUse=3 WtCom= 9.37D-01 WtEn= 6.34D-02 + Coeff-Com: -0.568D-01 0.552D-01 0.100D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.532D-01 0.517D-01 0.100D+01 + Gap= 0.512 Goal= None Shift= 0.000 + RMSDP=9.12D-04 MaxDP=1.12D-02 DE=-7.34D-02 OVMax= 2.71D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -435.333604293583 Delta-E= -0.002495113296 Rises=F Damp=F + DIIS: error= 1.60D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -435.333604293583 IErMin= 4 ErrMin= 1.60D-03 + ErrMax= 1.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-04 BMatP= 1.28D-03 + IDIUse=3 WtCom= 9.84D-01 WtEn= 1.60D-02 + Coeff-Com: 0.154D-01-0.767D-01-0.371D+00 0.143D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.151D-01-0.754D-01-0.365D+00 0.143D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=5.90D-04 MaxDP=7.93D-03 DE=-2.50D-03 OVMax= 1.06D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -435.333900689888 Delta-E= -0.000296396305 Rises=F Damp=F + DIIS: error= 5.24D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -435.333900689888 IErMin= 5 ErrMin= 5.24D-04 + ErrMax= 5.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-06 BMatP= 1.30D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.24D-03 + Coeff-Com: -0.261D-02 0.127D-01 0.693D-01-0.444D+00 0.136D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.259D-02 0.126D-01 0.689D-01-0.442D+00 0.136D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=1.96D-04 MaxDP=2.30D-03 DE=-2.96D-04 OVMax= 2.90D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -435.333919681394 Delta-E= -0.000018991506 Rises=F Damp=F + DIIS: error= 1.06D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -435.333919681394 IErMin= 6 ErrMin= 1.06D-04 + ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-07 BMatP= 6.07D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 + Coeff-Com: -0.735D-03 0.547D-02 0.253D-01-0.798D-01-0.149D+00 0.120D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.735D-03 0.547D-02 0.253D-01-0.797D-01-0.149D+00 0.120D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=5.04D-05 MaxDP=5.36D-04 DE=-1.90D-05 OVMax= 6.57D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -435.333920839532 Delta-E= -0.000001158138 Rises=F Damp=F + DIIS: error= 3.58D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -435.333920839532 IErMin= 7 ErrMin= 3.58D-05 + ErrMax= 3.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-08 BMatP= 3.14D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.212D-03-0.143D-02-0.632D-02 0.394D-01-0.800D-01-0.145D+00 + Coeff-Com: 0.119D+01 + Coeff: 0.212D-03-0.143D-02-0.632D-02 0.394D-01-0.800D-01-0.145D+00 + Coeff: 0.119D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=9.20D-06 MaxDP=1.24D-04 DE=-1.16D-06 OVMax= 1.70D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -435.333920892757 Delta-E= -0.000000053225 Rises=F Damp=F + DIIS: error= 6.27D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -435.333920892757 IErMin= 8 ErrMin= 6.27D-06 + ErrMax= 6.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-10 BMatP= 1.42D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.181D-04 0.443D-04 0.475D-03-0.544D-02 0.191D-01-0.679D-02 + Coeff-Com: -0.238D+00 0.123D+01 + Coeff: -0.181D-04 0.443D-04 0.475D-03-0.544D-02 0.191D-01-0.679D-02 + Coeff: -0.238D+00 0.123D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=1.29D-06 MaxDP=1.44D-05 DE=-5.32D-08 OVMax= 2.91D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -435.333920894027 Delta-E= -0.000000001270 Rises=F Damp=F + DIIS: error= 2.41D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -435.333920894027 IErMin= 9 ErrMin= 2.41D-07 + ErrMax= 2.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-12 BMatP= 5.54D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.743D-06 0.171D-04 0.605D-05 0.352D-03-0.206D-02 0.355D-02 + Coeff-Com: 0.206D-01-0.184D+00 0.116D+01 + Coeff: 0.743D-06 0.171D-04 0.605D-05 0.352D-03-0.206D-02 0.355D-02 + Coeff: 0.206D-01-0.184D+00 0.116D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=1.11D-07 MaxDP=1.53D-06 DE=-1.27D-09 OVMax= 2.15D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -435.333920894035 Delta-E= -0.000000000008 Rises=F Damp=F + DIIS: error= 5.57D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -435.333920894035 IErMin=10 ErrMin= 5.57D-08 + ErrMax= 5.57D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.76D-14 BMatP= 3.67D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.202D-06-0.333D-05-0.106D-04 0.516D-04-0.397D-05-0.641D-03 + Coeff-Com: 0.136D-02 0.689D-02-0.197D+00 0.119D+01 + Coeff: 0.202D-06-0.333D-05-0.106D-04 0.516D-04-0.397D-05-0.641D-03 + Coeff: 0.136D-02 0.689D-02-0.197D+00 0.119D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=2.21D-08 MaxDP=4.70D-07 DE=-7.90D-12 OVMax= 3.33D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -435.333920894034 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 8.85D-09 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=10 EnMin= -435.333920894035 IErMin=11 ErrMin= 8.85D-09 + ErrMax= 8.85D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-15 BMatP= 8.76D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.573D-07 0.192D-06 0.195D-05-0.191D-04 0.485D-04 0.252D-04 + Coeff-Com: -0.653D-03 0.344D-02-0.175D-02-0.171D+00 0.117D+01 + Coeff: -0.573D-07 0.192D-06 0.195D-05-0.191D-04 0.485D-04 0.252D-04 + Coeff: -0.653D-03 0.344D-02-0.175D-02-0.171D+00 0.117D+01 + Gap= 0.511 Goal= None Shift= 0.000 + RMSDP=3.86D-09 MaxDP=7.70D-08 DE= 3.98D-13 OVMax= 4.45D-08 + + SCF Done: E(ROHF) = -435.333920894 A.U. after 11 cycles + NFock= 11 Conv=0.39D-08 -V/T= 2.0002 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 4.352466853670D+02 PE=-1.100519924754D+03 EE= 1.969716036619D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Thu Apr 4 18:40:05 2019, MaxMem= 13421772800 cpu: 10.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 3.99D-02 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.24D-04 + Largest core mixing into a valence orbital is 1.41D-04 + Largest valence mixing into a core orbital is 3.24D-04 + Largest core mixing into a valence orbital is 1.41D-04 + Range of M.O.s used for correlation: 7 50 + NBasis= 50 NAE= 11 NBE= 11 NFC= 6 NFV= 0 + NROrb= 44 NOA= 5 NOB= 5 NVA= 39 NVB= 39 + + **** Warning!!: The largest alpha MO coefficient is 0.14128085D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.14128085D+02 + + Singles contribution to E2= -0.1143063500D-15 + Leave Link 801 at Thu Apr 4 18:40:05 2019, MaxMem= 13421772800 cpu: 4.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 5 LenV= 13421545666 + LASXX= 50118 LTotXX= 50118 LenRXX= 50118 + LTotAB= 55470 MaxLAS= 326700 LenRXY= 326700 + NonZer= 344520 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1294322 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 5 LenV= 13421545666 + LASXX= 50118 LTotXX= 50118 LenRXX= 326700 + LTotAB= 43378 MaxLAS= 326700 LenRXY= 43378 + NonZer= 344520 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1287582 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1767936254D-01 E2= -0.3311630432D-01 + alpha-beta T2 = 0.9618669192D-01 E2= -0.1880682780D+00 + beta-beta T2 = 0.1767936254D-01 E2= -0.3311630432D-01 + ANorm= 0.1063741236D+01 + E2 = -0.2543008867D+00 EUMP2 = -0.43558822178071D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.43533392089D+03 E(PMP2)= -0.43558822178D+03 + Leave Link 804 at Thu Apr 4 18:40:06 2019, MaxMem= 13421772800 cpu: 9.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1639108. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + MP4(R+Q)= 0.19278425D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 8.9680209D-02 conv= 1.00D-05. + RLE energy= -0.2461058408 + E3= -0.10810493D-01 EROMP3= -0.43559903227D+03 + E4(SDQ)= -0.74995443D-02 ROMP4(SDQ)= -0.43560653182D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.24583295 E(Corr)= -435.57975385 + NORM(A)= 0.10591753D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 4.1748994D-01 conv= 1.00D-05. + RLE energy= -0.2485905798 + DE(Corr)= -0.25607529 E(CORR)= -435.58999618 Delta=-1.02D-02 + NORM(A)= 0.10601456D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.2812334D-01 conv= 1.00D-05. + RLE energy= -0.2598892707 + DE(Corr)= -0.25909456 E(CORR)= -435.59301546 Delta=-3.02D-03 + NORM(A)= 0.10675169D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.9084995D-01 conv= 1.00D-05. + RLE energy= -0.2715879832 + DE(Corr)= -0.26382740 E(CORR)= -435.59774830 Delta=-4.73D-03 + NORM(A)= 0.10811725D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.5500288D-02 conv= 1.00D-05. + RLE energy= -0.2710019366 + DE(Corr)= -0.27145653 E(CORR)= -435.60537743 Delta=-7.63D-03 + NORM(A)= 0.10809257D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 6.5023540D-03 conv= 1.00D-05. + RLE energy= -0.2710870684 + DE(Corr)= -0.27097429 E(CORR)= -435.60489519 Delta= 4.82D-04 + NORM(A)= 0.10813307D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.7019177D-03 conv= 1.00D-05. + RLE energy= -0.2710695945 + DE(Corr)= -0.27107198 E(CORR)= -435.60499287 Delta=-9.77D-05 + NORM(A)= 0.10813627D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 6.7139578D-04 conv= 1.00D-05. + RLE energy= -0.2710749066 + DE(Corr)= -0.27107923 E(CORR)= -435.60500013 Delta=-7.25D-06 + NORM(A)= 0.10813621D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.7941278D-04 conv= 1.00D-05. + RLE energy= -0.2710731063 + DE(Corr)= -0.27107222 E(CORR)= -435.60499312 Delta= 7.01D-06 + NORM(A)= 0.10813629D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 7.0015821D-05 conv= 1.00D-05. + RLE energy= -0.2710733593 + DE(Corr)= -0.27107330 E(CORR)= -435.60499419 Delta=-1.07D-06 + NORM(A)= 0.10813632D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.3024305D-05 conv= 1.00D-05. + RLE energy= -0.2710733999 + DE(Corr)= -0.27107322 E(CORR)= -435.60499412 Delta= 7.29D-08 + NORM(A)= 0.10813639D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 7.7152089D-06 conv= 1.00D-05. + RLE energy= -0.2710735559 + DE(Corr)= -0.27107353 E(CORR)= -435.60499442 Delta=-3.05D-07 + NORM(A)= 0.10813641D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.4601891D-06 conv= 1.00D-05. + RLE energy= -0.2710735331 + DE(Corr)= -0.27107351 E(CORR)= -435.60499440 Delta= 2.00D-08 + NORM(A)= 0.10813642D+01 + CI/CC converged in 13 iterations to DelEn= 2.00D-08 Conv= 1.00D-07 ErrA1= 3.46D-06 Conv= 1.00D-05 + Largest amplitude= 7.82D-02 + Time for triples= 1490.84 seconds. + T4(CCSD)= -0.17676813D-01 + T5(CCSD)= 0.17154236D-02 + CCSD(T)= -0.43562095579D+03 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 18:41:21 2019, MaxMem= 13421772800 cpu: 1737.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + 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0.00000 0.00000 0.00000 0.00000 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 6PZ 2.08656 + 32 7PX 0.00000 0.49294 + 33 7PY 0.00000 0.00000 0.49294 + 34 7PZ -0.06654 0.00000 0.00000 0.49175 + 35 8PX 0.00000 0.23401 0.00000 0.00000 0.28473 + 36 8PY 0.00000 0.00000 0.23401 0.00000 0.00000 + 37 8PZ -0.00769 0.00000 0.00000 0.11653 0.00000 + 38 9PX 0.00000 0.00273 0.00000 0.00000 0.00648 + 39 9PY 0.00000 0.00000 0.00273 0.00000 0.00000 + 40 9PZ 0.00017 0.00000 0.00000 -0.00361 0.00000 + 41 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 8PY 0.28473 + 37 8PZ 0.00000 0.08866 + 38 9PX 0.00000 0.00000 0.00038 + 39 9PY 0.00648 0.00000 0.00000 0.00038 + 40 9PZ 0.00000 -0.00202 0.00000 0.00000 0.00154 + 41 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 10D 0 0.00885 + 42 10D+1 0.00000 0.00589 + 43 10D-1 0.00000 0.00000 0.00589 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 -0.00174 0.00000 0.00000 0.00000 0.00000 + 47 11D+1 0.00000 0.00036 0.00000 0.00000 0.00000 + 48 11D-1 0.00000 0.00000 0.00036 0.00000 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 11D 0 0.00143 + 47 11D+1 0.00000 0.00007 + 48 11D-1 0.00000 0.00000 0.00007 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99969 0.99984 0.99984 0.00000 + 2 2S 0.85023 0.42512 0.42512 0.00000 + 3 3S 1.03826 0.51913 0.51913 0.00000 + 4 4S 0.11838 0.05919 0.05919 0.00000 + 5 5PX 0.27801 0.13900 0.13900 0.00000 + 6 5PY 0.27801 0.13900 0.13900 0.00000 + 7 5PZ 0.86941 0.43471 0.43471 0.00000 + 8 6PX 0.23598 0.11799 0.11799 0.00000 + 9 6PY 0.23598 0.11799 0.11799 0.00000 + 10 6PZ 0.31902 0.15951 0.15951 0.00000 + 11 7PX 0.00916 0.00458 0.00458 0.00000 + 12 7PY 0.00916 0.00458 0.00458 0.00000 + 13 7PZ 0.00447 0.00223 0.00223 0.00000 + 14 8D 0 0.02069 0.01034 0.01034 0.00000 + 15 8D+1 0.02271 0.01136 0.01136 0.00000 + 16 8D-1 0.02271 0.01136 0.01136 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.01223 -0.00611 -0.00611 0.00000 + 20 9D+1 0.02399 0.01200 0.01200 0.00000 + 21 9D-1 0.02399 0.01200 0.01200 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 2 S 1S 2.00011 1.00005 1.00005 0.00000 + 25 2S 2.00803 1.00401 1.00401 0.00000 + 26 3S 0.93403 0.46701 0.46701 0.00000 + 27 4S 0.89479 0.44740 0.44740 0.00000 + 28 5S -0.01752 -0.00876 -0.00876 0.00000 + 29 6PX 1.99607 0.99803 0.99803 0.00000 + 30 6PY 1.99607 0.99803 0.99803 0.00000 + 31 6PZ 1.99649 0.99824 0.99824 0.00000 + 32 7PX 0.75532 0.37766 0.37766 0.00000 + 33 7PY 0.75532 0.37766 0.37766 0.00000 + 34 7PZ 0.79435 0.39718 0.39718 0.00000 + 35 8PX 0.64326 0.32163 0.32163 0.00000 + 36 8PY 0.64326 0.32163 0.32163 0.00000 + 37 8PZ 0.18334 0.09167 0.09167 0.00000 + 38 9PX 0.01294 0.00647 0.00647 0.00000 + 39 9PY 0.01294 0.00647 0.00647 0.00000 + 40 9PZ -0.02062 -0.01031 -0.01031 0.00000 + 41 10D 0 0.03722 0.01861 0.01861 0.00000 + 42 10D+1 0.01964 0.00982 0.00982 0.00000 + 43 10D-1 0.01964 0.00982 0.00982 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 -0.01815 -0.00908 -0.00908 0.00000 + 47 11D+1 0.00291 0.00146 0.00146 0.00000 + 48 11D-1 0.00291 0.00146 0.00146 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 C 5.988203 0.359434 + 2 S 0.359434 15.292929 + Atomic-Atomic Spin Densities. + 1 2 + 1 C 0.000000 0.000000 + 2 S 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C -0.347637 0.000000 + 2 S 0.347637 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C -0.347637 0.000000 + 2 S 0.347637 0.000000 + Electronic spatial extent (au): = 80.1118 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 1.5278 Tot= 1.5278 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -18.7962 YY= -18.7962 ZZ= -20.3932 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.5323 YY= 0.5323 ZZ= -1.0647 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 12.5555 XYY= 0.0000 + XXY= 0.0000 XXZ= 1.7360 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 1.7360 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -24.3371 YYYY= -24.3371 ZZZZ= -96.6010 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -8.1124 XXZZ= -17.7772 YYZZ= -17.7772 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 3.296771483090D+01 E-N=-1.100519924642D+03 KE= 4.352466853670D+02 + Symmetry A1 KE= 3.588578467733D+02 + Symmetry A2 KE=-2.167553375817D-52 + Symmetry B1 KE= 3.819441929686D+01 + Symmetry B2 KE= 3.819441929686D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -92.005932 121.178022 + 2 O -11.367315 16.046246 + 3 O -9.013255 18.698082 + 4 O -6.694212 17.581072 + 5 O -6.691986 17.589166 + 6 O -6.691986 17.589166 + 7 O -1.105683 2.184011 + 8 O -0.694804 2.139572 + 9 O -0.472573 1.601917 + 10 O -0.463635 1.508044 + 11 O -0.463635 1.508044 + 12 V 0.047390 0.927323 + 13 V 0.047390 0.927323 + 14 V 0.065350 0.160195 + 15 V 0.111132 0.224554 + 16 V 0.111132 0.224554 + 17 V 0.114370 0.289858 + 18 V 0.127921 0.217377 + 19 V 0.166296 0.563048 + 20 V 0.166296 0.563048 + 21 V 0.247258 0.552139 + 22 V 0.319477 1.157461 + 23 V 0.332610 0.547449 + 24 V 0.332610 0.547449 + 25 V 0.465860 0.743765 + 26 V 0.465860 0.743765 + 27 V 0.501697 0.818148 + 28 V 0.537593 0.629538 + 29 V 0.537593 0.629538 + 30 V 0.647940 1.052751 + 31 V 0.647940 1.052751 + 32 V 0.655436 1.579036 + 33 V 0.789737 2.681281 + 34 V 0.789737 2.681281 + 35 V 0.831365 2.160349 + 36 V 0.891914 2.891274 + 37 V 0.956657 2.147565 + 38 V 0.956657 2.147565 + 39 V 1.104448 1.914932 + 40 V 1.104448 1.914932 + 41 V 1.108129 2.058376 + 42 V 1.108129 2.058376 + 43 V 1.134561 2.561971 + 44 V 1.434298 3.054589 + 45 V 1.675573 2.245426 + 46 V 1.675573 2.245426 + 47 V 1.858971 2.640541 + 48 V 1.858971 2.640541 + 49 V 1.881526 3.376120 + 50 V 2.297987 3.753694 + Total kinetic energy from orbitals= 4.352466853670D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 S(33) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 S(33) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 18:41:21 2019, MaxMem= 13421772800 cpu: 4.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\C1S1\LOOS\04-Apr-2019 + \0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\C\S,1,1.5409321 + 6\\Version=ES64L-G09RevD.01\State=1-SG\HF=-435.3339209\MP2=-435.588221 + 8\MP3=-435.5990323\PUHF=-435.3339209\PMP2-0=-435.5882218\MP4SDQ=-435.6 + 065318\CCSD=-435.6049944\CCSD(T)=-435.6209558\RMSD=3.858e-09\PG=C*V [C + *(C1S1)]\\@ + + + WE STILL HAVE JUDGEMENT HERE, + THAT WE TEACH BUT BLOODY INSTRUCTIONS, + WHICH, BEING TAUGHT, + RETURN TO PLAGUE THE INVENTOR. + MACBETH ACT I, SCENE VII + Job cpu time: 0 days 0 hours 29 minutes 41.6 seconds. + File lengths (MBytes): RWF= 89 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 18:41:21 2019. diff --git a/G09/Large_core/Molecules/avdz/Cl2.out b/G09/Large_core/Molecules/avdz/Cl2.out new file mode 100644 index 0000000..88c297e --- /dev/null +++ b/G09/Large_core/Molecules/avdz/Cl2.out @@ -0,0 +1,2504 @@ + Entering Gaussian System, Link 0=g09 + Input=Cl2.inp + Output=Cl2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-103058.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 103059. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 18:41:22 2019, MaxMem= 13421772800 cpu: 1.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Cl + Cl 1 R + Variables: + R 2.01648 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 35 35 + AtmWgt= 34.9688527 34.9688527 + NucSpn= 3 3 + AtZEff= 0.0000000 0.0000000 + NQMom= -8.1650000 -8.1650000 + NMagM= 0.8218740 0.8218740 + AtZNuc= 17.0000000 17.0000000 + Leave Link 101 at Thu Apr 4 18:41:22 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 17 0 0.000000 0.000000 0.000000 + 2 17 0 0.000000 0.000000 2.016482 + --------------------------------------------------------------------- + Stoichiometry Cl2 + Framework group D*H[C*(Cl.Cl)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 17 0 0.000000 0.000000 1.008241 + 2 17 0 0.000000 0.000000 -1.008241 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 7.1084842 7.1084842 + Leave Link 202 at Thu Apr 4 18:41:22 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 20 primitive shells out of 106 were deleted. + AO basis set (Overlap normalization): + Atom Cl1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 1.905299592714 + 0.1279000000D+06 0.2408031561D-03 + 0.1917000000D+05 0.1868281399D-02 + 0.4363000000D+04 0.9694154040D-02 + 0.1236000000D+04 0.3925828587D-01 + 0.4036000000D+03 0.1257356400D+00 + 0.1457000000D+03 0.2988351996D+00 + 0.5681000000D+02 0.4208754485D+00 + 0.2323000000D+02 0.2365405891D+00 + 0.6644000000D+01 0.2173229091D-01 + Atom Cl1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 1.905299592714 + 0.4363000000D+04 -0.5509651144D-04 + 0.1236000000D+04 -0.1827052095D-03 + 0.4036000000D+03 -0.3349963673D-02 + 0.1457000000D+03 -0.1551112657D-01 + 0.5681000000D+02 -0.8105480450D-01 + 0.2323000000D+02 -0.6242986825D-01 + 0.6644000000D+01 0.5017502668D+00 + 0.2575000000D+01 0.6035924775D+00 + Atom Cl1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 1.905299592714 + 0.4363000000D+04 -0.8775576945D-05 + 0.1236000000D+04 0.3255402581D-04 + 0.1457000000D+03 0.1779675118D-02 + 0.5681000000D+02 0.5055938978D-02 + 0.2323000000D+02 0.1351339040D-01 + 0.6644000000D+01 -0.1324943422D+00 + 0.2575000000D+01 -0.4360576759D+00 + 0.5371000000D+00 0.1237601371D+01 + Atom Cl1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.905299592714 + 0.1938000000D+00 0.1000000000D+01 + Atom Cl1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.905299592714 + 0.6080000000D-01 0.1000000000D+01 + Atom Cl1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 1.905299592714 + 0.4176000000D+03 0.5264464995D-02 + 0.9833000000D+02 0.3986808520D-01 + 0.3104000000D+02 0.1648068774D+00 + 0.1119000000D+02 0.3876806852D+00 + 0.4249000000D+01 0.4575650195D+00 + 0.1624000000D+01 0.1513597742D+00 + Atom Cl1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 1.905299592714 + 0.9833000000D+02 0.1400555738D-03 + 0.3104000000D+02 -0.3104349717D-02 + 0.1119000000D+02 -0.7983955198D-02 + 0.4249000000D+01 -0.4288879095D-01 + 0.1624000000D+01 0.1968140533D+00 + 0.5322000000D+00 0.8722929134D+00 + Atom Cl1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 1.905299592714 + 0.1620000000D+00 0.1000000000D+01 + Atom Cl1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 1.905299592714 + 0.4660000000D-01 0.1000000000D+01 + Atom Cl1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 1.905299592714 + 0.6000000000D+00 0.1000000000D+01 + Atom Cl1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 1.905299592714 + 0.1960000000D+00 0.1000000000D+01 + Atom Cl2 Shell 12 S 9 bf 28 - 28 0.000000000000 0.000000000000 -1.905299592714 + 0.1279000000D+06 0.2408031561D-03 + 0.1917000000D+05 0.1868281399D-02 + 0.4363000000D+04 0.9694154040D-02 + 0.1236000000D+04 0.3925828587D-01 + 0.4036000000D+03 0.1257356400D+00 + 0.1457000000D+03 0.2988351996D+00 + 0.5681000000D+02 0.4208754485D+00 + 0.2323000000D+02 0.2365405891D+00 + 0.6644000000D+01 0.2173229091D-01 + Atom Cl2 Shell 13 S 8 bf 29 - 29 0.000000000000 0.000000000000 -1.905299592714 + 0.4363000000D+04 -0.5509651144D-04 + 0.1236000000D+04 -0.1827052095D-03 + 0.4036000000D+03 -0.3349963673D-02 + 0.1457000000D+03 -0.1551112657D-01 + 0.5681000000D+02 -0.8105480450D-01 + 0.2323000000D+02 -0.6242986825D-01 + 0.6644000000D+01 0.5017502668D+00 + 0.2575000000D+01 0.6035924775D+00 + Atom Cl2 Shell 14 S 8 bf 30 - 30 0.000000000000 0.000000000000 -1.905299592714 + 0.4363000000D+04 -0.8775576945D-05 + 0.1236000000D+04 0.3255402581D-04 + 0.1457000000D+03 0.1779675118D-02 + 0.5681000000D+02 0.5055938978D-02 + 0.2323000000D+02 0.1351339040D-01 + 0.6644000000D+01 -0.1324943422D+00 + 0.2575000000D+01 -0.4360576759D+00 + 0.5371000000D+00 0.1237601371D+01 + Atom Cl2 Shell 15 S 1 bf 31 - 31 0.000000000000 0.000000000000 -1.905299592714 + 0.1938000000D+00 0.1000000000D+01 + Atom Cl2 Shell 16 S 1 bf 32 - 32 0.000000000000 0.000000000000 -1.905299592714 + 0.6080000000D-01 0.1000000000D+01 + Atom Cl2 Shell 17 P 6 bf 33 - 35 0.000000000000 0.000000000000 -1.905299592714 + 0.4176000000D+03 0.5264464995D-02 + 0.9833000000D+02 0.3986808520D-01 + 0.3104000000D+02 0.1648068774D+00 + 0.1119000000D+02 0.3876806852D+00 + 0.4249000000D+01 0.4575650195D+00 + 0.1624000000D+01 0.1513597742D+00 + Atom Cl2 Shell 18 P 6 bf 36 - 38 0.000000000000 0.000000000000 -1.905299592714 + 0.9833000000D+02 0.1400555738D-03 + 0.3104000000D+02 -0.3104349717D-02 + 0.1119000000D+02 -0.7983955198D-02 + 0.4249000000D+01 -0.4288879095D-01 + 0.1624000000D+01 0.1968140533D+00 + 0.5322000000D+00 0.8722929134D+00 + Atom Cl2 Shell 19 P 1 bf 39 - 41 0.000000000000 0.000000000000 -1.905299592714 + 0.1620000000D+00 0.1000000000D+01 + Atom Cl2 Shell 20 P 1 bf 42 - 44 0.000000000000 0.000000000000 -1.905299592714 + 0.4660000000D-01 0.1000000000D+01 + Atom Cl2 Shell 21 D 1 bf 45 - 49 0.000000000000 0.000000000000 -1.905299592714 + 0.6000000000D+00 0.1000000000D+01 + Atom Cl2 Shell 22 D 1 bf 50 - 54 0.000000000000 0.000000000000 -1.905299592714 + 0.1960000000D+00 0.1000000000D+01 + There are 15 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 6 symmetry adapted cartesian basis functions of B2G symmetry. + There are 6 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 15 symmetry adapted cartesian basis functions of B1U symmetry. + There are 6 symmetry adapted cartesian basis functions of B2U symmetry. + There are 6 symmetry adapted cartesian basis functions of B3U symmetry. + There are 13 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 6 symmetry adapted basis functions of B2G symmetry. + There are 6 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 13 symmetry adapted basis functions of B1U symmetry. + There are 6 symmetry adapted basis functions of B2U symmetry. + There are 6 symmetry adapted basis functions of B3U symmetry. + 54 basis functions, 162 primitive gaussians, 58 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 75.8410911085 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 18:41:22 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 54 RedAO= T EigKep= 4.55D-03 NBF= 13 2 6 6 2 13 6 6 + NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 6 6 2 13 6 6 + Leave Link 302 at Thu Apr 4 18:41:22 2019, MaxMem= 13421772800 cpu: 3.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 18:41:22 2019, MaxMem= 13421772800 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 4.66D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -918.068252459974 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) + (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) + Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) + (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) + (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (PIG) (PIG) + (SGU) (SGG) (SGG) (DLTG) (DLTG) (PIU) (PIU) (SGG) + (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Thu Apr 4 18:41:22 2019, MaxMem= 13421772800 cpu: 4.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2010784. + IVT= 30698 IEndB= 30698 NGot= 13421772800 MDV= 13421440317 + LenX= 13421440317 LenY= 13421436512 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -918.936613596804 + DIIS: error= 4.12D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -918.936613596804 IErMin= 1 ErrMin= 4.12D-02 + ErrMax= 4.12D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.18D-02 BMatP= 9.18D-02 + IDIUse=3 WtCom= 5.88D-01 WtEn= 4.12D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.460 Goal= None Shift= 0.000 + GapD= 0.460 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=3.40D-03 MaxDP=3.49D-02 OVMax= 3.34D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -918.964175963010 Delta-E= -0.027562366207 Rises=F Damp=F + DIIS: error= 6.09D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -918.964175963010 IErMin= 2 ErrMin= 6.09D-03 + ErrMax= 6.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-03 BMatP= 9.18D-02 + IDIUse=3 WtCom= 9.39D-01 WtEn= 6.09D-02 + Coeff-Com: 0.367D-01 0.963D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.345D-01 0.966D+00 + Gap= 0.461 Goal= None Shift= 0.000 + RMSDP=9.66D-04 MaxDP=1.06D-02 DE=-2.76D-02 OVMax= 1.54D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -918.965900647851 Delta-E= -0.001724684841 Rises=F Damp=F + DIIS: error= 3.15D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -918.965900647851 IErMin= 3 ErrMin= 3.15D-03 + ErrMax= 3.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-04 BMatP= 1.60D-03 + IDIUse=3 WtCom= 9.69D-01 WtEn= 3.15D-02 + Coeff-Com: -0.118D-01 0.184D+00 0.828D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.114D-01 0.178D+00 0.833D+00 + Gap= 0.462 Goal= None Shift= 0.000 + RMSDP=2.07D-04 MaxDP=1.99D-03 DE=-1.72D-03 OVMax= 2.89D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -918.966098622808 Delta-E= -0.000197974957 Rises=F Damp=F + DIIS: error= 4.36D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -918.966098622808 IErMin= 4 ErrMin= 4.36D-04 + ErrMax= 4.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-06 BMatP= 1.64D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.36D-03 + Coeff-Com: 0.607D-03-0.785D-01-0.140D+00 0.122D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.604D-03-0.781D-01-0.139D+00 0.122D+01 + Gap= 0.462 Goal= None Shift= 0.000 + RMSDP=7.94D-05 MaxDP=6.21D-04 DE=-1.98D-04 OVMax= 1.16D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -918.966109461336 Delta-E= -0.000010838527 Rises=F Damp=F + DIIS: error= 8.80D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -918.966109461336 IErMin= 5 ErrMin= 8.80D-05 + ErrMax= 8.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-08 BMatP= 5.12D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.450D-03-0.235D-02-0.181D-01-0.393D-01 0.106D+01 + Coeff: 0.450D-03-0.235D-02-0.181D-01-0.393D-01 0.106D+01 + Gap= 0.462 Goal= None Shift= 0.000 + RMSDP=6.37D-06 MaxDP=6.38D-05 DE=-1.08D-05 OVMax= 1.52D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -918.966109604552 Delta-E= -0.000000143216 Rises=F Damp=F + DIIS: error= 1.13D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -918.966109604552 IErMin= 6 ErrMin= 1.13D-05 + ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-09 BMatP= 7.15D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.126D-03 0.365D-02 0.870D-02-0.402D-01-0.135D+00 0.116D+01 + Coeff: -0.126D-03 0.365D-02 0.870D-02-0.402D-01-0.135D+00 0.116D+01 + Gap= 0.462 Goal= None Shift= 0.000 + RMSDP=1.99D-06 MaxDP=2.41D-05 DE=-1.43D-07 OVMax= 3.49D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -918.966109610577 Delta-E= -0.000000006024 Rises=F Damp=F + DIIS: error= 1.56D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -918.966109610577 IErMin= 7 ErrMin= 1.56D-06 + ErrMax= 1.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-11 BMatP= 2.67D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.998D-05-0.378D-03-0.682D-03 0.455D-02 0.136D-02-0.183D+00 + Coeff-Com: 0.118D+01 + Coeff: 0.998D-05-0.378D-03-0.682D-03 0.455D-02 0.136D-02-0.183D+00 + Coeff: 0.118D+01 + Gap= 0.462 Goal= None Shift= 0.000 + RMSDP=2.70D-07 MaxDP=2.24D-06 DE=-6.02D-09 OVMax= 6.17D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -918.966109610708 Delta-E= -0.000000000132 Rises=F Damp=F + DIIS: error= 1.67D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -918.966109610708 IErMin= 8 ErrMin= 1.67D-07 + ErrMax= 1.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.57D-13 BMatP= 4.49D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.121D-05 0.558D-04 0.838D-04-0.744D-03 0.122D-02 0.349D-01 + Coeff-Com: -0.326D+00 0.129D+01 + Coeff: -0.121D-05 0.558D-04 0.838D-04-0.744D-03 0.122D-02 0.349D-01 + Coeff: -0.326D+00 0.129D+01 + Gap= 0.462 Goal= None Shift= 0.000 + RMSDP=3.14D-08 MaxDP=2.71D-07 DE=-1.32D-10 OVMax= 7.19D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -918.966109610704 Delta-E= 0.000000000004 Rises=F Damp=F + DIIS: error= 2.51D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 8 EnMin= -918.966109610708 IErMin= 9 ErrMin= 2.51D-08 + ErrMax= 2.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-14 BMatP= 8.57D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.177D-06-0.101D-04-0.142D-04 0.150D-03-0.395D-03-0.674D-02 + Coeff-Com: 0.711D-01-0.352D+00 0.129D+01 + Coeff: 0.177D-06-0.101D-04-0.142D-04 0.150D-03-0.395D-03-0.674D-02 + Coeff: 0.711D-01-0.352D+00 0.129D+01 + Gap= 0.462 Goal= None Shift= 0.000 + RMSDP=3.79D-09 MaxDP=3.98D-08 DE= 4.09D-12 OVMax= 1.08D-07 + + SCF Done: E(ROHF) = -918.966109611 A.U. after 9 cycles + NFock= 9 Conv=0.38D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 9.189894129917D+02 PE=-2.339707896189D+03 EE= 4.259112824779D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Thu Apr 4 18:41:23 2019, MaxMem= 13421772800 cpu: 15.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 4.66D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.10D-04 + Largest core mixing into a valence orbital is 1.81D-04 + Largest valence mixing into a core orbital is 3.10D-04 + Largest core mixing into a valence orbital is 1.81D-04 + Range of M.O.s used for correlation: 11 54 + NBasis= 54 NAE= 17 NBE= 17 NFC= 10 NFV= 0 + NROrb= 44 NOA= 7 NOB= 7 NVA= 37 NVB= 37 + Singles contribution to E2= -0.2132475827D-15 + Leave Link 801 at Thu Apr 4 18:41:23 2019, MaxMem= 13421772800 cpu: 4.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 13421531486 + LASXX= 33515 LTotXX= 33515 LenRXX= 70823 + LTotAB= 37308 MaxLAS= 293524 LenRXY= 0 + NonZer= 104338 LenScr= 720896 LnRSAI= 293524 + LnScr1= 786432 LExtra= 0 Total= 1871675 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 13421531486 + LASXX= 33515 LTotXX= 33515 LenRXX= 59970 + LTotAB= 26455 MaxLAS= 293524 LenRXY= 0 + NonZer= 93485 LenScr= 720896 LnRSAI= 293524 + LnScr1= 786432 LExtra= 0 Total= 1860822 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1637270141D-01 E2= -0.3878681542D-01 + alpha-beta T2 = 0.8862395971D-01 E2= -0.2159398751D+00 + beta-beta T2 = 0.1637270141D-01 E2= -0.3878681542D-01 + ANorm= 0.1058947290D+01 + E2 = -0.2935135059D+00 EUMP2 = -0.91925962311664D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.91896610961D+03 E(PMP2)= -0.91925962312D+03 + Leave Link 804 at Thu Apr 4 18:41:24 2019, MaxMem= 13421772800 cpu: 6.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 10 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1930757. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.32959514D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 8.9853453D-02 conv= 1.00D-05. + RLE energy= -0.2860373256 + E3= -0.25287929D-01 EROMP3= -0.91928491105D+03 + E4(SDQ)= -0.46688413D-03 ROMP4(SDQ)= -0.91928537793D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.28584192 E(Corr)= -919.25195153 + NORM(A)= 0.10555632D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.0457974D-01 conv= 1.00D-05. + RLE energy= -0.2943842190 + DE(Corr)= -0.31082567 E(CORR)= -919.27693528 Delta=-2.50D-02 + NORM(A)= 0.10588307D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.0066108D-01 conv= 1.00D-05. + RLE energy= -0.3025201443 + DE(Corr)= -0.31287906 E(CORR)= -919.27898867 Delta=-2.05D-03 + NORM(A)= 0.10627566D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.0836486D-01 conv= 1.00D-05. + RLE energy= -0.3186220654 + DE(Corr)= -0.31478358 E(CORR)= -919.28089319 Delta=-1.90D-03 + NORM(A)= 0.10717852D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 8.9512968D-03 conv= 1.00D-05. + RLE energy= -0.3188005694 + DE(Corr)= -0.31894427 E(CORR)= -919.28505388 Delta=-4.16D-03 + NORM(A)= 0.10719911D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.2862953D-03 conv= 1.00D-05. + RLE energy= -0.3190562165 + DE(Corr)= -0.31898795 E(CORR)= -919.28509756 Delta=-4.37D-05 + NORM(A)= 0.10721766D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 8.6438874D-04 conv= 1.00D-05. + RLE energy= -0.3190549740 + DE(Corr)= -0.31905527 E(CORR)= -919.28516488 Delta=-6.73D-05 + NORM(A)= 0.10721817D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.6022663D-04 conv= 1.00D-05. + RLE energy= -0.3190557812 + DE(Corr)= -0.31905615 E(CORR)= -919.28516576 Delta=-8.85D-07 + NORM(A)= 0.10721811D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.2440920D-04 conv= 1.00D-05. + RLE energy= -0.3190552038 + DE(Corr)= -0.31905530 E(CORR)= -919.28516492 Delta= 8.49D-07 + NORM(A)= 0.10721809D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.5903327D-05 conv= 1.00D-05. + RLE energy= -0.3190556209 + DE(Corr)= -0.31905551 E(CORR)= -919.28516513 Delta=-2.10D-07 + NORM(A)= 0.10721811D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.4311711D-05 conv= 1.00D-05. + RLE energy= -0.3190556314 + DE(Corr)= -0.31905560 E(CORR)= -919.28516521 Delta=-8.33D-08 + NORM(A)= 0.10721812D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.3526698D-06 conv= 1.00D-05. + RLE energy= -0.3190556712 + DE(Corr)= -0.31905566 E(CORR)= -919.28516527 Delta=-6.00D-08 + NORM(A)= 0.10721812D+01 + CI/CC converged in 12 iterations to DelEn=-6.00D-08 Conv= 1.00D-07 ErrA1= 4.35D-06 Conv= 1.00D-05 + Largest amplitude= 8.05D-02 + Time for triples= 4767.42 seconds. + T4(CCSD)= -0.96568031D-02 + T5(CCSD)= 0.17825992D-03 + CCSD(T)= -0.91929464381D+03 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 18:45:06 2019, MaxMem= 13421772800 cpu: 5145.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) + (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) + Virtual (SGU) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) + (SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (DLTU) (DLTU) + (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (PIG) (PIG) + (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIU) (PIU) (DLTU) + (DLTU) (PIG) (PIG) (SGU) (SGU) + The electronic state is 1-SGG. + Alpha occ. eigenvalues -- -104.90041-104.90041 -10.62372 -10.62363 -8.09190 + Alpha occ. eigenvalues -- -8.09170 -8.08666 -8.08666 -8.08665 -8.08665 + Alpha occ. eigenvalues -- -1.21719 -1.02223 -0.59579 -0.56805 -0.56805 + Alpha occ. eigenvalues -- -0.44913 -0.44913 + Alpha virt. eigenvalues -- 0.01313 0.11755 0.12325 0.13302 0.13302 + Alpha virt. eigenvalues -- 0.15823 0.16210 0.16210 0.29669 0.39615 + Alpha virt. eigenvalues -- 0.39615 0.39965 0.39965 0.52422 0.53239 + Alpha virt. eigenvalues -- 0.53239 0.68282 0.68282 0.70090 0.87082 + Alpha virt. eigenvalues -- 0.87082 0.97078 0.98940 0.98940 1.03775 + Alpha virt. eigenvalues -- 1.16511 1.33769 1.34452 1.34452 1.34572 + Alpha virt. eigenvalues -- 1.34572 1.39345 1.39345 1.45251 1.45251 + Alpha virt. eigenvalues -- 1.55985 1.83121 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O + Eigenvalues -- 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0.00000 + 38 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 4S 0.64719 + 32 5S 0.02452 0.00330 + 33 6PX 0.00000 0.00000 2.14708 + 34 6PY 0.00000 0.00000 0.00000 2.14708 + 35 6PZ 0.00000 0.00000 0.00000 0.00000 2.07065 + 36 7PX 0.00000 0.00000 -0.12384 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 -0.12384 0.00000 + 38 7PZ 0.00000 0.00000 0.00000 0.00000 -0.05806 + 39 8PX 0.00000 0.00000 -0.02273 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 -0.02273 0.00000 + 41 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00917 + 42 9PX 0.00000 0.00000 -0.00035 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 -0.00035 0.00000 + 44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00009 + 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 7PX 0.89663 + 37 7PY 0.00000 0.89663 + 38 7PZ 0.00000 0.00000 0.41723 + 39 8PX 0.39422 0.00000 0.00000 0.45354 + 40 8PY 0.00000 0.39422 0.00000 0.00000 0.45354 + 41 8PZ 0.00000 0.00000 0.14924 0.00000 0.00000 + 42 9PX 0.00771 0.00000 0.00000 0.01783 0.00000 + 43 9PY 0.00000 0.00771 0.00000 0.00000 0.01783 + 44 9PZ 0.00000 0.00000 -0.00219 0.00000 0.00000 + 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8PZ 0.14327 + 42 9PX 0.00000 0.00227 + 43 9PY 0.00000 0.00000 0.00227 + 44 9PZ -0.00380 0.00000 0.00000 0.00034 + 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00927 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00156 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 10D+1 0.00181 + 47 10D-1 0.00000 0.00181 + 48 10D+2 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00110 + 51 11D+1 0.00044 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00044 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 + 51 11D+1 0.00031 + 52 11D-1 0.00000 0.00031 + 53 11D+2 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Cl 1S 2.00012 1.00006 1.00006 0.00000 + 2 2S 2.00831 1.00415 1.00415 0.00000 + 3 3S 0.96923 0.48462 0.48462 0.00000 + 4 4S 0.98398 0.49199 0.49199 0.00000 + 5 5S 0.02191 0.01095 0.01095 0.00000 + 6 6PX 2.00048 1.00024 1.00024 0.00000 + 7 6PY 2.00048 1.00024 1.00024 0.00000 + 8 6PZ 1.99882 0.99941 0.99941 0.00000 + 9 7PX 1.16546 0.58273 0.58273 0.00000 + 10 7PY 1.16546 0.58273 0.58273 0.00000 + 11 7PZ 0.62676 0.31338 0.31338 0.00000 + 12 8PX 0.80341 0.40170 0.40170 0.00000 + 13 8PY 0.80341 0.40170 0.40170 0.00000 + 14 8PZ 0.36861 0.18431 0.18431 0.00000 + 15 9PX 0.01535 0.00768 0.00768 0.00000 + 16 9PY 0.01535 0.00768 0.00768 0.00000 + 17 9PZ -0.00946 -0.00473 -0.00473 0.00000 + 18 10D 0 0.02782 0.01391 0.01391 0.00000 + 19 10D+1 0.00715 0.00357 0.00357 0.00000 + 20 10D-1 0.00715 0.00357 0.00357 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00390 0.00195 0.00195 0.00000 + 24 11D+1 0.00816 0.00408 0.00408 0.00000 + 25 11D-1 0.00816 0.00408 0.00408 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + 28 2 Cl 1S 2.00012 1.00006 1.00006 0.00000 + 29 2S 2.00831 1.00415 1.00415 0.00000 + 30 3S 0.96923 0.48462 0.48462 0.00000 + 31 4S 0.98398 0.49199 0.49199 0.00000 + 32 5S 0.02191 0.01095 0.01095 0.00000 + 33 6PX 2.00048 1.00024 1.00024 0.00000 + 34 6PY 2.00048 1.00024 1.00024 0.00000 + 35 6PZ 1.99882 0.99941 0.99941 0.00000 + 36 7PX 1.16546 0.58273 0.58273 0.00000 + 37 7PY 1.16546 0.58273 0.58273 0.00000 + 38 7PZ 0.62676 0.31338 0.31338 0.00000 + 39 8PX 0.80341 0.40170 0.40170 0.00000 + 40 8PY 0.80341 0.40170 0.40170 0.00000 + 41 8PZ 0.36861 0.18431 0.18431 0.00000 + 42 9PX 0.01535 0.00768 0.00768 0.00000 + 43 9PY 0.01535 0.00768 0.00768 0.00000 + 44 9PZ -0.00946 -0.00473 -0.00473 0.00000 + 45 10D 0 0.02782 0.01391 0.01391 0.00000 + 46 10D+1 0.00715 0.00357 0.00357 0.00000 + 47 10D-1 0.00715 0.00357 0.00357 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00390 0.00195 0.00195 0.00000 + 51 11D+1 0.00816 0.00408 0.00408 0.00000 + 52 11D-1 0.00816 0.00408 0.00408 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Cl 16.975884 0.024116 + 2 Cl 0.024116 16.975884 + Atomic-Atomic Spin Densities. + 1 2 + 1 Cl 0.000000 0.000000 + 2 Cl 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Cl 0.000000 0.000000 + 2 Cl 0.000000 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Cl 0.000000 0.000000 + 2 Cl 0.000000 0.000000 + Electronic spatial extent (au): = 178.1568 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -25.8046 YY= -25.8046 ZZ= -22.0060 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -1.2662 YY= -1.2662 ZZ= 2.5324 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -28.9372 YYYY= -28.9372 ZZZZ= -151.6533 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -9.6457 XXZZ= -35.5806 YYZZ= -35.5806 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 7.584109110850D+01 E-N=-2.339707896534D+03 KE= 9.189894129917D+02 + Symmetry AG KE= 3.694883073666D+02 + Symmetry B1G KE= 1.538774202171D-34 + Symmetry B2G KE= 4.633115711612D+01 + Symmetry B3G KE= 4.633115711612D+01 + Symmetry AU KE= 3.556245356876D-34 + Symmetry B1U KE= 3.656625235200D+02 + Symmetry B2U KE= 4.558813393643D+01 + Symmetry B3U KE= 4.558813393643D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -104.900406 137.134512 + 2 (SGU)--O -104.900405 137.135813 + 3 (SGG)--O -10.623721 21.784358 + 4 (SGU)--O -10.623629 21.779217 + 5 (SGG)--O -8.091900 20.615434 + 6 (SGU)--O -8.091695 20.623852 + 7 (PIU)--O -8.086659 20.654596 + 8 (PIU)--O -8.086659 20.654596 + 9 (PIG)--O -8.086649 20.656110 + 10 (PIG)--O -8.086649 20.656110 + 11 (SGG)--O -1.217195 2.808033 + 12 (SGU)--O -1.022230 3.292380 + 13 (SGG)--O -0.595788 2.401817 + 14 (PIU)--O -0.568054 2.139471 + 15 (PIU)--O -0.568054 2.139471 + 16 (PIG)--O -0.449132 2.509468 + 17 (PIG)--O -0.449132 2.509468 + 18 (SGU)--V 0.013129 1.984033 + 19 (SGU)--V 0.117548 0.996370 + 20 (SGG)--V 0.123250 0.349824 + 21 (PIU)--V 0.133021 0.268698 + 22 (PIU)--V 0.133021 0.268698 + 23 (SGG)--V 0.158226 0.346905 + 24 (PIG)--V 0.162102 0.286694 + 25 (PIG)--V 0.162102 0.286694 + 26 (SGU)--V 0.296690 0.592997 + 27 (DLTG)--V 0.396153 0.705101 + 28 (DLTG)--V 0.396153 0.705101 + 29 (PIU)--V 0.399652 0.907409 + 30 (PIU)--V 0.399652 0.907409 + 31 (SGG)--V 0.524223 1.041362 + 32 (DLTU)--V 0.532392 0.867592 + 33 (DLTU)--V 0.532392 0.867592 + 34 (PIG)--V 0.682815 1.360205 + 35 (PIG)--V 0.682815 1.360205 + 36 (SGU)--V 0.700903 2.063976 + 37 (PIU)--V 0.870818 3.403979 + 38 (PIU)--V 0.870818 3.403979 + 39 (SGU)--V 0.970781 3.152425 + 40 (PIG)--V 0.989404 3.023284 + 41 (PIG)--V 0.989404 3.023284 + 42 (SGG)--V 1.037747 3.597493 + 43 (SGG)--V 1.165111 4.311802 + 44 (SGG)--V 1.337687 2.427303 + 45 (DLTG)--V 1.344524 2.404616 + 46 (DLTG)--V 1.344524 2.404616 + 47 (PIU)--V 1.345720 2.326298 + 48 (PIU)--V 1.345720 2.326298 + 49 (DLTU)--V 1.393451 2.430355 + 50 (DLTU)--V 1.393451 2.430355 + 51 (PIG)--V 1.452513 2.559152 + 52 (PIG)--V 1.452513 2.559152 + 53 (SGU)--V 1.559846 2.964954 + 54 (SGU)--V 1.831214 4.162595 + Total kinetic energy from orbitals= 9.189894129917D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Cl(35) 0.00000 0.00000 0.00000 0.00000 + 2 Cl(35) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 18:45:07 2019, MaxMem= 13421772800 cpu: 5.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\Cl2\LOOS\04-Apr-2019\ + 0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\Cl\Cl,1,2.016482 + 24\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-918.9661096\MP2=-919.2596 + 231\MP3=-919.284911\PUHF=-918.9661096\PMP2-0=-919.2596231\MP4SDQ=-919. + 2853779\CCSD=-919.2851653\CCSD(T)=-919.2946438\RMSD=3.785e-09\PG=D*H [ + C*(Cl1.Cl1)]\\@ + + + Everywhere is walking distance if you have the time. + -- Steven Wright + Job cpu time: 0 days 1 hours 26 minutes 34.6 seconds. + File lengths (MBytes): RWF= 57 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 18:45:07 2019. diff --git a/G09/Large_core/Molecules/avdz/ClF.out b/G09/Large_core/Molecules/avdz/ClF.out new file mode 100644 index 0000000..b300d38 --- /dev/null +++ b/G09/Large_core/Molecules/avdz/ClF.out @@ -0,0 +1,2248 @@ + Entering Gaussian System, Link 0=g09 + Input=ClF.inp + Output=ClF.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-103396.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 103397. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 18:45:07 2019, MaxMem= 13421772800 cpu: 1.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + F + Cl 1 R1 + Variables: + R1 1.64275 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 19 35 + AtmWgt= 18.9984033 34.9688527 + NucSpn= 1 3 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 -8.1650000 + NMagM= 2.6288670 0.8218740 + AtZNuc= 9.0000000 17.0000000 + Leave Link 101 at Thu Apr 4 18:45:07 2019, MaxMem= 13421772800 cpu: 1.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 0 0.000000 0.000000 0.000000 + 2 17 0 0.000000 0.000000 1.642751 + --------------------------------------------------------------------- + Stoichiometry ClF + Framework group C*V[C*(FCl)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 0 0.000000 0.000000 -1.074106 + 2 17 0 0.000000 0.000000 0.568645 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 15.2126782 15.2126782 + Leave Link 202 at Thu Apr 4 18:45:07 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 78 were deleted. + AO basis set (Overlap normalization): + Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -2.029766717715 + 0.1471000000D+05 0.7229535153D-03 + 0.2207000000D+04 0.5569055564D-02 + 0.5028000000D+03 0.2834429748D-01 + 0.1426000000D+03 0.1067956983D+00 + 0.4647000000D+02 0.2878097307D+00 + 0.1670000000D+02 0.4517054881D+00 + 0.6356000000D+01 0.2668829077D+00 + Atom F1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -2.029766717715 + 0.1471000000D+05 0.9329717475D-05 + 0.5028000000D+03 0.3153039638D-03 + 0.1426000000D+03 -0.3125687006D-02 + 0.4647000000D+02 -0.1184270573D-01 + 0.1670000000D+02 -0.1257376908D+00 + 0.6356000000D+01 -0.9650219096D-01 + 0.1316000000D+01 0.1094036315D+01 + Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -2.029766717715 + 0.3897000000D+00 0.1000000000D+01 + Atom F1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -2.029766717715 + 0.9863000000D-01 0.1000000000D+01 + Atom F1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -2.029766717715 + 0.2267000000D+02 0.6483402149D-01 + 0.4977000000D+01 0.3405353598D+00 + 0.1347000000D+01 0.7346464068D+00 + Atom F1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 -2.029766717715 + 0.3471000000D+00 0.1000000000D+01 + Atom F1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -2.029766717715 + 0.8502000000D-01 0.1000000000D+01 + Atom F1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -2.029766717715 + 0.1640000000D+01 0.1000000000D+01 + Atom F1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -2.029766717715 + 0.4640000000D+00 0.1000000000D+01 + Atom Cl2 Shell 10 S 9 bf 24 - 24 0.000000000000 0.000000000000 1.074582379967 + 0.1279000000D+06 0.2408031561D-03 + 0.1917000000D+05 0.1868281399D-02 + 0.4363000000D+04 0.9694154040D-02 + 0.1236000000D+04 0.3925828587D-01 + 0.4036000000D+03 0.1257356400D+00 + 0.1457000000D+03 0.2988351996D+00 + 0.5681000000D+02 0.4208754485D+00 + 0.2323000000D+02 0.2365405891D+00 + 0.6644000000D+01 0.2173229091D-01 + Atom Cl2 Shell 11 S 8 bf 25 - 25 0.000000000000 0.000000000000 1.074582379967 + 0.4363000000D+04 -0.5509651144D-04 + 0.1236000000D+04 -0.1827052095D-03 + 0.4036000000D+03 -0.3349963673D-02 + 0.1457000000D+03 -0.1551112657D-01 + 0.5681000000D+02 -0.8105480450D-01 + 0.2323000000D+02 -0.6242986825D-01 + 0.6644000000D+01 0.5017502668D+00 + 0.2575000000D+01 0.6035924775D+00 + Atom Cl2 Shell 12 S 8 bf 26 - 26 0.000000000000 0.000000000000 1.074582379967 + 0.4363000000D+04 -0.8775576945D-05 + 0.1236000000D+04 0.3255402581D-04 + 0.1457000000D+03 0.1779675118D-02 + 0.5681000000D+02 0.5055938978D-02 + 0.2323000000D+02 0.1351339040D-01 + 0.6644000000D+01 -0.1324943422D+00 + 0.2575000000D+01 -0.4360576759D+00 + 0.5371000000D+00 0.1237601371D+01 + Atom Cl2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 1.074582379967 + 0.1938000000D+00 0.1000000000D+01 + Atom Cl2 Shell 14 S 1 bf 28 - 28 0.000000000000 0.000000000000 1.074582379967 + 0.6080000000D-01 0.1000000000D+01 + Atom Cl2 Shell 15 P 6 bf 29 - 31 0.000000000000 0.000000000000 1.074582379967 + 0.4176000000D+03 0.5264464995D-02 + 0.9833000000D+02 0.3986808520D-01 + 0.3104000000D+02 0.1648068774D+00 + 0.1119000000D+02 0.3876806852D+00 + 0.4249000000D+01 0.4575650195D+00 + 0.1624000000D+01 0.1513597742D+00 + Atom Cl2 Shell 16 P 6 bf 32 - 34 0.000000000000 0.000000000000 1.074582379967 + 0.9833000000D+02 0.1400555738D-03 + 0.3104000000D+02 -0.3104349717D-02 + 0.1119000000D+02 -0.7983955198D-02 + 0.4249000000D+01 -0.4288879095D-01 + 0.1624000000D+01 0.1968140533D+00 + 0.5322000000D+00 0.8722929134D+00 + Atom Cl2 Shell 17 P 1 bf 35 - 37 0.000000000000 0.000000000000 1.074582379967 + 0.1620000000D+00 0.1000000000D+01 + Atom Cl2 Shell 18 P 1 bf 38 - 40 0.000000000000 0.000000000000 1.074582379967 + 0.4660000000D-01 0.1000000000D+01 + Atom Cl2 Shell 19 D 1 bf 41 - 45 0.000000000000 0.000000000000 1.074582379967 + 0.6000000000D+00 0.1000000000D+01 + Atom Cl2 Shell 20 D 1 bf 46 - 50 0.000000000000 0.000000000000 1.074582379967 + 0.1960000000D+00 0.1000000000D+01 + There are 28 symmetry adapted cartesian basis functions of A1 symmetry. + There are 4 symmetry adapted cartesian basis functions of A2 symmetry. + There are 11 symmetry adapted cartesian basis functions of B1 symmetry. + There are 11 symmetry adapted cartesian basis functions of B2 symmetry. + There are 24 symmetry adapted basis functions of A1 symmetry. + There are 4 symmetry adapted basis functions of A2 symmetry. + There are 11 symmetry adapted basis functions of B1 symmetry. + There are 11 symmetry adapted basis functions of B2 symmetry. + 50 basis functions, 124 primitive gaussians, 54 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 49.2856940974 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 18:45:07 2019, MaxMem= 13421772800 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 50 RedAO= T EigKep= 1.45D-02 NBF= 24 4 11 11 + NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 24 4 11 11 + Leave Link 302 at Thu Apr 4 18:45:07 2019, MaxMem= 13421772800 cpu: 3.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 18:45:07 2019, MaxMem= 13421772800 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 4.66D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -558.386819263427 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) + (PI) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) + (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) + (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) + (PI) (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Thu Apr 4 18:45:08 2019, MaxMem= 13421772800 cpu: 4.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1702812. + IVT= 29064 IEndB= 29064 NGot= 13421772800 MDV= 13421305981 + LenX= 13421305981 LenY= 13421302624 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -558.828197274371 + DIIS: error= 2.91D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -558.828197274371 IErMin= 1 ErrMin= 2.91D-02 + ErrMax= 2.91D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.72D-02 BMatP= 8.72D-02 + IDIUse=3 WtCom= 7.09D-01 WtEn= 2.91D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.544 Goal= None Shift= 0.000 + GapD= 0.544 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=3.82D-03 MaxDP=4.82D-02 OVMax= 4.67D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -558.857096313278 Delta-E= -0.028899038907 Rises=F Damp=F + DIIS: error= 6.36D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -558.857096313278 IErMin= 2 ErrMin= 6.36D-03 + ErrMax= 6.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-03 BMatP= 8.72D-02 + IDIUse=3 WtCom= 9.36D-01 WtEn= 6.36D-02 + Coeff-Com: 0.751D-01 0.925D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.704D-01 0.930D+00 + Gap= 0.529 Goal= None Shift= 0.000 + RMSDP=1.32D-03 MaxDP=1.65D-02 DE=-2.89D-02 OVMax= 2.30D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -558.859427893064 Delta-E= -0.002331579786 Rises=F Damp=F + DIIS: error= 4.65D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -558.859427893064 IErMin= 3 ErrMin= 4.65D-03 + ErrMax= 4.65D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-03 BMatP= 3.91D-03 + IDIUse=3 WtCom= 9.53D-01 WtEn= 4.65D-02 + Coeff-Com: -0.133D-01 0.336D+00 0.678D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.127D-01 0.320D+00 0.693D+00 + Gap= 0.530 Goal= None Shift= 0.000 + RMSDP=4.18D-04 MaxDP=8.95D-03 DE=-2.33D-03 OVMax= 1.09D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -558.860242468314 Delta-E= -0.000814575250 Rises=F Damp=F + DIIS: error= 7.34D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -558.860242468314 IErMin= 4 ErrMin= 7.34D-04 + ErrMax= 7.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-05 BMatP= 1.23D-03 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.34D-03 + Coeff-Com: -0.757D-02-0.122D-01 0.107D+00 0.913D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.751D-02-0.122D-01 0.106D+00 0.913D+00 + Gap= 0.530 Goal= None Shift= 0.000 + RMSDP=8.41D-05 MaxDP=1.27D-03 DE=-8.15D-04 OVMax= 1.38D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -558.860271783851 Delta-E= -0.000029315537 Rises=F Damp=F + DIIS: error= 1.69D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -558.860271783851 IErMin= 5 ErrMin= 1.69D-04 + ErrMax= 1.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 3.24D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03 + Coeff-Com: 0.143D-02-0.213D-01-0.433D-01-0.464D-01 0.111D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.143D-02-0.213D-01-0.432D-01-0.463D-01 0.111D+01 + Gap= 0.530 Goal= None Shift= 0.000 + RMSDP=3.25D-05 MaxDP=5.14D-04 DE=-2.93D-05 OVMax= 6.78D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -558.860273897545 Delta-E= -0.000002113694 Rises=F Damp=F + DIIS: error= 3.45D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -558.860273897545 IErMin= 6 ErrMin= 3.45D-05 + ErrMax= 3.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 1.14D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.240D-03 0.810D-02 0.162D-01-0.347D-01-0.407D+00 0.142D+01 + Coeff: -0.240D-03 0.810D-02 0.162D-01-0.347D-01-0.407D+00 0.142D+01 + Gap= 0.530 Goal= None Shift= 0.000 + RMSDP=1.07D-05 MaxDP=1.68D-04 DE=-2.11D-06 OVMax= 2.80D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -558.860274166589 Delta-E= -0.000000269044 Rises=F Damp=F + DIIS: error= 1.48D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -558.860274166589 IErMin= 7 ErrMin= 1.48D-05 + ErrMax= 1.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.94D-09 BMatP= 1.09D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.122D-03 0.572D-03 0.257D-02 0.113D-01-0.393D-01-0.242D+00 + Coeff-Com: 0.127D+01 + Coeff: -0.122D-03 0.572D-03 0.257D-02 0.113D-01-0.393D-01-0.242D+00 + Coeff: 0.127D+01 + Gap= 0.530 Goal= None Shift= 0.000 + RMSDP=3.34D-06 MaxDP=5.47D-05 DE=-2.69D-07 OVMax= 1.08D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -558.860274188302 Delta-E= -0.000000021714 Rises=F Damp=F + DIIS: error= 2.18D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -558.860274188302 IErMin= 8 ErrMin= 2.18D-06 + ErrMax= 2.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-10 BMatP= 6.94D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.376D-04-0.729D-03-0.129D-02 0.746D-03 0.322D-01-0.832D-01 + Coeff-Com: -0.925D-01 0.114D+01 + Coeff: 0.376D-04-0.729D-03-0.129D-02 0.746D-03 0.322D-01-0.832D-01 + Coeff: -0.925D-01 0.114D+01 + Gap= 0.530 Goal= None Shift= 0.000 + RMSDP=6.35D-07 MaxDP=8.82D-06 DE=-2.17D-08 OVMax= 1.73D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -558.860274189064 Delta-E= -0.000000000761 Rises=F Damp=F + DIIS: error= 2.48D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -558.860274189064 IErMin= 9 ErrMin= 2.48D-07 + ErrMax= 2.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-12 BMatP= 3.46D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.435D-05 0.943D-04 0.156D-03-0.279D-03-0.378D-02 0.150D-01 + Coeff-Com: -0.175D-02-0.217D+00 0.121D+01 + Coeff: -0.435D-05 0.943D-04 0.156D-03-0.279D-03-0.378D-02 0.150D-01 + Coeff: -0.175D-02-0.217D+00 0.121D+01 + Gap= 0.530 Goal= None Shift= 0.000 + RMSDP=7.24D-08 MaxDP=6.02D-07 DE=-7.61D-10 OVMax= 1.74D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -558.860274189072 Delta-E= -0.000000000008 Rises=F Damp=F + DIIS: error= 3.33D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -558.860274189072 IErMin=10 ErrMin= 3.33D-08 + ErrMax= 3.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-14 BMatP= 3.84D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.867D-07-0.364D-05-0.140D-05 0.449D-04 0.550D-04-0.141D-02 + Coeff-Com: 0.313D-02 0.190D-01-0.245D+00 0.122D+01 + Coeff: 0.867D-07-0.364D-05-0.140D-05 0.449D-04 0.550D-04-0.141D-02 + Coeff: 0.313D-02 0.190D-01-0.245D+00 0.122D+01 + Gap= 0.530 Goal= None Shift= 0.000 + RMSDP=9.90D-09 MaxDP=1.31D-07 DE=-8.19D-12 OVMax= 1.85D-07 + + SCF Done: E(ROHF) = -558.860274189 A.U. after 10 cycles + NFock= 10 Conv=0.99D-08 -V/T= 2.0003 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 5.586772559949D+02 PE=-1.430470254179D+03 EE= 2.636470298977D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Thu Apr 4 18:45:08 2019, MaxMem= 13421772800 cpu: 9.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 4.66D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.00D-04 + Largest core mixing into a valence orbital is 1.62D-04 + Largest valence mixing into a core orbital is 3.00D-04 + Largest core mixing into a valence orbital is 1.62D-04 + Range of M.O.s used for correlation: 7 50 + NBasis= 50 NAE= 13 NBE= 13 NFC= 6 NFV= 0 + NROrb= 44 NOA= 7 NOB= 7 NVA= 37 NVB= 37 + Singles contribution to E2= -0.1678147963D-14 + Leave Link 801 at Thu Apr 4 18:45:08 2019, MaxMem= 13421772800 cpu: 4.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 7 LenV= 13421547803 + LASXX= 66939 LTotXX= 66939 LenRXX= 66939 + LTotAB= 74550 MaxLAS= 457380 LenRXY= 457380 + NonZer= 482020 LenScr= 1441792 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1966111 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 7 LenV= 13421547803 + LASXX= 66939 LTotXX= 66939 LenRXX= 457380 + LTotAB= 52853 MaxLAS= 457380 LenRXY= 52853 + NonZer= 482020 LenScr= 1441792 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1952025 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1398519256D-01 E2= -0.4753917783D-01 + alpha-beta T2 = 0.7869555393D-01 E2= -0.2632517520D+00 + beta-beta T2 = 0.1398519256D-01 E2= -0.4753917783D-01 + ANorm= 0.1051981910D+01 + E2 = -0.3583301076D+00 EUMP2 = -0.55921860429670D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.55886027419D+03 E(PMP2)= -0.55921860430D+03 + Leave Link 804 at Thu Apr 4 18:45:09 2019, MaxMem= 13421772800 cpu: 10.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1639108. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.16928337D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.6661286D-02 conv= 1.00D-05. + RLE energy= -0.3520117829 + E3= -0.10496604D-01 EROMP3= -0.55922910090D+03 + E4(SDQ)= -0.63921657D-02 ROMP4(SDQ)= -0.55923549307D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.35189837 E(Corr)= -559.21217256 + NORM(A)= 0.10495225D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.3379545D-01 conv= 1.00D-05. + RLE energy= -0.3543104212 + DE(Corr)= -0.36186603 E(CORR)= -559.22214022 Delta=-9.97D-03 + NORM(A)= 0.10503993D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.4256516D-01 conv= 1.00D-05. + RLE energy= -0.3615754551 + DE(Corr)= -0.36418845 E(CORR)= -559.22446264 Delta=-2.32D-03 + NORM(A)= 0.10537293D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.4475632D-01 conv= 1.00D-05. + RLE energy= -0.3768629126 + DE(Corr)= -0.36688568 E(CORR)= -559.22715986 Delta=-2.70D-03 + NORM(A)= 0.10647436D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 7.0991379D-02 conv= 1.00D-05. + RLE energy= -0.3727084438 + DE(Corr)= -0.37552342 E(CORR)= -559.23579760 Delta=-8.64D-03 + NORM(A)= 0.10614674D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.1970866D-02 conv= 1.00D-05. + RLE energy= -0.3737395511 + DE(Corr)= -0.37314084 E(CORR)= -559.23341503 Delta= 2.38D-03 + NORM(A)= 0.10623758D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.7989587D-03 conv= 1.00D-05. + RLE energy= -0.3737335207 + DE(Corr)= -0.37374100 E(CORR)= -559.23401519 Delta=-6.00D-04 + NORM(A)= 0.10623840D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 7.1912324D-04 conv= 1.00D-05. + RLE energy= -0.3737350200 + DE(Corr)= -0.37373689 E(CORR)= -559.23401108 Delta= 4.10D-06 + NORM(A)= 0.10623832D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.1670812D-04 conv= 1.00D-05. + RLE energy= -0.3737348411 + DE(Corr)= -0.37373305 E(CORR)= -559.23400723 Delta= 3.85D-06 + NORM(A)= 0.10623844D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.0370488D-04 conv= 1.00D-05. + RLE energy= -0.3737348443 + DE(Corr)= -0.37373482 E(CORR)= -559.23400901 Delta=-1.78D-06 + NORM(A)= 0.10623844D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.4673906D-05 conv= 1.00D-05. + RLE energy= -0.3737350024 + DE(Corr)= -0.37373470 E(CORR)= -559.23400889 Delta= 1.17D-07 + NORM(A)= 0.10623846D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.3224367D-05 conv= 1.00D-05. + RLE energy= -0.3737349573 + DE(Corr)= -0.37373494 E(CORR)= -559.23400913 Delta=-2.35D-07 + NORM(A)= 0.10623846D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 6.0193895D-06 conv= 1.00D-05. + RLE energy= -0.3737349999 + DE(Corr)= -0.37373498 E(CORR)= -559.23400917 Delta=-4.39D-08 + NORM(A)= 0.10623847D+01 + CI/CC converged in 13 iterations to DelEn=-4.39D-08 Conv= 1.00D-07 ErrA1= 6.02D-06 Conv= 1.00D-05 + Largest amplitude= 6.86D-02 + Time for triples= 1290.93 seconds. + T4(CCSD)= -0.11457155D-01 + T5(CCSD)= 0.93123653D-03 + CCSD(T)= -0.55924453509D+03 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 18:46:17 2019, MaxMem= 13421772800 cpu: 1570.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (SG) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) + (PI) (PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (PI) + (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) + (PI) (SG) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -104.94371 -26.37268 -10.66118 -8.12961 -8.12382 + Alpha occ. eigenvalues -- -8.12382 -1.64302 -1.11068 -0.72446 -0.72446 + Alpha occ. eigenvalues -- -0.69811 -0.49695 -0.49695 + Alpha virt. eigenvalues -- 0.03317 0.12324 0.12885 0.12885 0.15614 + Alpha virt. eigenvalues -- 0.25901 0.28563 0.28563 0.44258 0.44258 + Alpha virt. eigenvalues -- 0.46407 0.52322 0.52322 0.65555 0.86945 + Alpha virt. eigenvalues -- 0.86945 0.91464 1.23571 1.30542 1.30542 + Alpha virt. eigenvalues -- 1.32318 1.32318 1.37090 1.37149 1.37149 + Alpha virt. eigenvalues -- 1.55798 1.55798 1.68083 1.75411 1.75411 + Alpha virt. eigenvalues -- 2.16653 2.98740 4.82985 4.82985 4.93815 + Alpha virt. eigenvalues -- 4.93815 5.02124 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -104.94371 -26.37268 -10.66118 -8.12961 -8.12382 + 1 1 F 1S 0.00000 0.99716 -0.00002 0.00011 0.00000 + 2 2S 0.00000 0.01518 0.00037 -0.00017 0.00000 + 3 3S 0.00006 -0.00510 0.00079 -0.00033 0.00000 + 4 4S 0.00024 0.00042 0.00424 -0.00027 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00006 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00106 0.00032 -0.00041 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.00003 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00005 -0.00177 0.00032 -0.00010 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00003 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00012 -0.00002 0.00229 -0.00001 0.00000 + 14 8D 0 0.00000 -0.00008 0.00005 -0.00027 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00003 -0.00057 -0.00099 0.00027 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00008 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 Cl 1S 1.00144 -0.00001 -0.27915 -0.00217 0.00000 + 25 2S -0.00496 -0.00026 1.03738 0.00789 0.00000 + 26 3S 0.00095 -0.00045 0.03745 -0.00115 0.00000 + 27 4S -0.00083 0.00192 -0.01659 0.00072 0.00000 + 28 5S 0.00003 -0.00013 0.00060 0.00012 0.00000 + 29 6PX 0.00000 0.00000 0.00000 0.00000 1.00002 + 30 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6PZ -0.00006 0.00011 -0.00715 0.99878 0.00000 + 32 7PX 0.00000 0.00000 0.00000 0.00000 -0.00058 + 33 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 7PZ -0.00002 -0.00049 -0.00196 0.00348 0.00000 + 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3S 0.00000 0.54763 -0.18296 0.00000 0.00000 + 4 4S 0.00000 0.06260 -0.00954 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.62590 + 6 5PY 0.00006 0.00000 0.00000 0.62590 0.00000 + 7 5PZ 0.00000 0.04632 0.16555 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.41846 + 9 6PY -0.00003 0.00000 0.00000 0.41846 0.00000 + 10 6PZ 0.00000 0.07120 0.10446 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.03964 + 12 7PY 0.00003 0.00000 0.00000 0.03964 0.00000 + 13 7PZ 0.00000 0.00704 -0.00001 0.00000 0.00000 + 14 8D 0 0.00000 0.00434 0.00738 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00749 + 16 8D-1 0.00001 0.00000 0.00000 0.00749 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.02012 0.01512 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.02771 + 21 9D-1 0.00008 0.00000 0.00000 0.02771 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 Cl 1S 0.00000 0.01861 0.08021 0.00000 0.00000 + 25 2S 0.00000 -0.05901 -0.27980 0.00000 0.00000 + 26 3S 0.00000 0.11782 0.50192 0.00000 0.00000 + 27 4S 0.00000 0.03456 0.48198 0.00000 0.00000 + 28 5S 0.00000 -0.02954 0.00027 0.00000 0.00000 + 29 6PX 0.00000 0.00000 0.00000 0.00000 -0.08650 + 30 6PY 1.00002 0.00000 0.00000 -0.08650 0.00000 + 31 6PZ 0.00000 0.03911 -0.00069 0.00000 0.00000 + 32 7PX 0.00000 0.00000 0.00000 0.00000 0.20790 + 33 7PY -0.00058 0.00000 0.00000 0.20790 0.00000 + 34 7PZ 0.00000 -0.07383 0.00623 0.00000 0.00000 + 35 8PX 0.00000 0.00000 0.00000 0.00000 0.10731 + 36 8PY 0.00213 0.00000 0.00000 0.10731 0.00000 + 37 8PZ 0.00000 0.02991 0.02707 0.00000 0.00000 + 38 9PX 0.00000 0.00000 0.00000 0.00000 -0.00415 + 39 9PY -0.00068 0.00000 0.00000 -0.00415 0.00000 + 40 9PZ 0.00000 0.00676 0.00199 0.00000 0.00000 + 41 10D 0 0.00000 0.02470 0.00398 0.00000 0.00000 + 42 10D+1 0.00000 0.00000 0.00000 0.00000 -0.03130 + 43 10D-1 -0.00048 0.00000 0.00000 -0.03130 0.00000 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 0.00000 -0.02319 -0.01614 0.00000 0.00000 + 47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00181 + 48 11D-1 0.00027 0.00000 0.00000 0.00181 0.00000 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + O O O V V + Eigenvalues -- -0.69811 -0.49695 -0.49695 0.03317 0.12324 + 1 1 F 1S 0.02713 0.00000 0.00000 -0.04403 0.01796 + 2 2S -0.08499 0.00000 0.00000 0.10806 -0.03807 + 3 3S -0.05417 0.00000 0.00000 0.19861 -0.11622 + 4 4S 0.04090 0.00000 0.00000 0.71926 -1.39806 + 5 5PX 0.00000 0.00000 -0.26046 0.00000 0.00000 + 6 5PY 0.00000 -0.26046 0.00000 0.00000 0.00000 + 7 5PZ 0.49172 0.00000 0.00000 0.29243 0.05050 + 8 6PX 0.00000 0.00000 -0.18880 0.00000 0.00000 + 9 6PY 0.00000 -0.18880 0.00000 0.00000 0.00000 + 10 6PZ 0.38465 0.00000 0.00000 0.28983 -0.04442 + 11 7PX 0.00000 0.00000 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0.0000 YZZ= 0.0000 + YYZ= -2.2962 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -16.9739 YYYY= -16.9739 ZZZZ= -64.9172 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -5.6580 XXZZ= -15.2854 YYZZ= -15.2854 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 4.928569409744D+01 E-N=-1.430470254168D+03 KE= 5.586772559949D+02 + Symmetry A1 KE= 4.535520331930D+02 + Symmetry A2 KE= 2.202997297745D-51 + Symmetry B1 KE= 5.256261140093D+01 + Symmetry B2 KE= 5.256261140093D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -104.943712 137.135810 + 2 O -26.372675 37.251450 + 3 O -10.661183 21.787036 + 4 O -8.129611 20.615650 + 5 O -8.123819 20.660765 + 6 O -8.123819 20.660765 + 7 O -1.643023 3.774572 + 8 O -1.110679 3.320371 + 9 O -0.724462 2.982446 + 10 O -0.724462 2.982446 + 11 O -0.698115 2.891128 + 12 O -0.496955 2.638095 + 13 O -0.496955 2.638095 + 14 V 0.033168 1.820114 + 15 V 0.123235 0.380049 + 16 V 0.128855 0.260989 + 17 V 0.128855 0.260989 + 18 V 0.156141 1.382623 + 19 V 0.259014 0.430243 + 20 V 0.285625 0.508018 + 21 V 0.285625 0.508018 + 22 V 0.442578 0.768566 + 23 V 0.442578 0.768566 + 24 V 0.464067 0.961451 + 25 V 0.523219 0.995354 + 26 V 0.523219 0.995354 + 27 V 0.655548 1.977255 + 28 V 0.869446 3.252212 + 29 V 0.869446 3.252212 + 30 V 0.914644 3.020827 + 31 V 1.235709 2.701977 + 32 V 1.305420 2.168043 + 33 V 1.305420 2.168043 + 34 V 1.323183 2.127212 + 35 V 1.323183 2.127212 + 36 V 1.370898 3.387357 + 37 V 1.371489 1.929773 + 38 V 1.371489 1.929773 + 39 V 1.557976 2.706735 + 40 V 1.557976 2.706735 + 41 V 1.680830 3.598031 + 42 V 1.754114 4.207674 + 43 V 1.754114 4.207674 + 44 V 2.166529 4.951661 + 45 V 2.987396 6.490828 + 46 V 4.829847 6.630122 + 47 V 4.829847 6.630122 + 48 V 4.938154 6.772289 + 49 V 4.938154 6.772289 + 50 V 5.021240 6.932673 + Total kinetic energy from orbitals= 5.586772559949D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 F(19) 0.00000 0.00000 0.00000 0.00000 + 2 Cl(35) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 18:46:17 2019, MaxMem= 13421772800 cpu: 4.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\Cl1F1\LOOS\04-Apr-201 + 9\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\F\Cl,1,1.64275 + 079\\Version=ES64L-G09RevD.01\State=1-SG\HF=-558.8602742\MP2=-559.2186 + 043\MP3=-559.2291009\PUHF=-558.8602742\PMP2-0=-559.2186043\MP4SDQ=-559 + .2354931\CCSD=-559.2340092\CCSD(T)=-559.2445351\RMSD=9.899e-09\PG=C*V + [C*(F1Cl1)]\\@ + + + THERE IS NO SCIENCE WITHOUT FANCY, NOR ART WITHOUT FACTS. + -- VLADIMIR NABAKOV + Job cpu time: 0 days 0 hours 26 minutes 55.5 seconds. + File lengths (MBytes): RWF= 90 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 18:46:17 2019. diff --git a/G09/Large_core/Molecules/avdz/ClO.out b/G09/Large_core/Molecules/avdz/ClO.out new file mode 100644 index 0000000..675b0cb --- /dev/null +++ b/G09/Large_core/Molecules/avdz/ClO.out @@ -0,0 +1,2436 @@ + Entering Gaussian System, Link 0=g09 + Input=ClO.inp + Output=ClO.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-103698.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 103699. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 18:46:17 2019, MaxMem= 13421772800 cpu: 1.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + Cl + O 1 R + Variables: + R 1.59263 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 35 16 + AtmWgt= 34.9688527 15.9949146 + NucSpn= 3 0 + AtZEff= 0.0000000 0.0000000 + NQMom= -8.1650000 0.0000000 + NMagM= 0.8218740 0.0000000 + AtZNuc= 17.0000000 8.0000000 + Leave Link 101 at Thu Apr 4 18:46:17 2019, MaxMem= 13421772800 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 17 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.592628 + --------------------------------------------------------------------- + Stoichiometry ClO(2) + Framework group C*V[C*(OCl)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 17 0 0.000000 0.000000 0.509641 + 2 8 0 0.000000 0.000000 -1.082987 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 18.1546075 18.1546075 + Leave Link 202 at Thu Apr 4 18:46:17 2019, MaxMem= 13421772800 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 78 were deleted. + AO basis set (Overlap normalization): + Atom Cl1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.963081677229 + 0.1279000000D+06 0.2408031561D-03 + 0.1917000000D+05 0.1868281399D-02 + 0.4363000000D+04 0.9694154040D-02 + 0.1236000000D+04 0.3925828587D-01 + 0.4036000000D+03 0.1257356400D+00 + 0.1457000000D+03 0.2988351996D+00 + 0.5681000000D+02 0.4208754485D+00 + 0.2323000000D+02 0.2365405891D+00 + 0.6644000000D+01 0.2173229091D-01 + Atom Cl1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.963081677229 + 0.4363000000D+04 -0.5509651144D-04 + 0.1236000000D+04 -0.1827052095D-03 + 0.4036000000D+03 -0.3349963673D-02 + 0.1457000000D+03 -0.1551112657D-01 + 0.5681000000D+02 -0.8105480450D-01 + 0.2323000000D+02 -0.6242986825D-01 + 0.6644000000D+01 0.5017502668D+00 + 0.2575000000D+01 0.6035924775D+00 + Atom Cl1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.963081677229 + 0.4363000000D+04 -0.8775576945D-05 + 0.1236000000D+04 0.3255402581D-04 + 0.1457000000D+03 0.1779675118D-02 + 0.5681000000D+02 0.5055938978D-02 + 0.2323000000D+02 0.1351339040D-01 + 0.6644000000D+01 -0.1324943422D+00 + 0.2575000000D+01 -0.4360576759D+00 + 0.5371000000D+00 0.1237601371D+01 + Atom Cl1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.963081677229 + 0.1938000000D+00 0.1000000000D+01 + Atom Cl1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.963081677229 + 0.6080000000D-01 0.1000000000D+01 + Atom Cl1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.963081677229 + 0.4176000000D+03 0.5264464995D-02 + 0.9833000000D+02 0.3986808520D-01 + 0.3104000000D+02 0.1648068774D+00 + 0.1119000000D+02 0.3876806852D+00 + 0.4249000000D+01 0.4575650195D+00 + 0.1624000000D+01 0.1513597742D+00 + Atom Cl1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.963081677229 + 0.9833000000D+02 0.1400555738D-03 + 0.3104000000D+02 -0.3104349717D-02 + 0.1119000000D+02 -0.7983955198D-02 + 0.4249000000D+01 -0.4288879095D-01 + 0.1624000000D+01 0.1968140533D+00 + 0.5322000000D+00 0.8722929134D+00 + Atom Cl1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.963081677229 + 0.1620000000D+00 0.1000000000D+01 + Atom Cl1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.963081677229 + 0.4660000000D-01 0.1000000000D+01 + Atom Cl1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.963081677229 + 0.6000000000D+00 0.1000000000D+01 + Atom Cl1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.963081677229 + 0.1960000000D+00 0.1000000000D+01 + Atom O2 Shell 12 S 7 bf 28 - 28 0.000000000000 0.000000000000 -2.046548564111 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O2 Shell 13 S 7 bf 29 - 29 0.000000000000 0.000000000000 -2.046548564111 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O2 Shell 14 S 1 bf 30 - 30 0.000000000000 0.000000000000 -2.046548564111 + 0.3023000000D+00 0.1000000000D+01 + Atom O2 Shell 15 S 1 bf 31 - 31 0.000000000000 0.000000000000 -2.046548564111 + 0.7896000000D-01 0.1000000000D+01 + Atom O2 Shell 16 P 3 bf 32 - 34 0.000000000000 0.000000000000 -2.046548564111 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O2 Shell 17 P 1 bf 35 - 37 0.000000000000 0.000000000000 -2.046548564111 + 0.2753000000D+00 0.1000000000D+01 + Atom O2 Shell 18 P 1 bf 38 - 40 0.000000000000 0.000000000000 -2.046548564111 + 0.6856000000D-01 0.1000000000D+01 + Atom O2 Shell 19 D 1 bf 41 - 45 0.000000000000 0.000000000000 -2.046548564111 + 0.1185000000D+01 0.1000000000D+01 + Atom O2 Shell 20 D 1 bf 46 - 50 0.000000000000 0.000000000000 -2.046548564111 + 0.3320000000D+00 0.1000000000D+01 + There are 28 symmetry adapted cartesian basis functions of A1 symmetry. + There are 4 symmetry adapted cartesian basis functions of A2 symmetry. + There are 11 symmetry adapted cartesian basis functions of B1 symmetry. + There are 11 symmetry adapted cartesian basis functions of B2 symmetry. + There are 24 symmetry adapted basis functions of A1 symmetry. + There are 4 symmetry adapted basis functions of A2 symmetry. + There are 11 symmetry adapted basis functions of B1 symmetry. + There are 11 symmetry adapted basis functions of B2 symmetry. + 50 basis functions, 124 primitive gaussians, 54 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 45.1882753343 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 18:46:17 2019, MaxMem= 13421772800 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 50 RedAO= T EigKep= 7.09D-03 NBF= 24 4 11 11 + NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 24 4 11 11 + Leave Link 302 at Thu Apr 4 18:46:18 2019, MaxMem= 13421772800 cpu: 3.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 18:46:18 2019, MaxMem= 13421772800 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 4.66D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -533.805698905125 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) + (PI) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) + (DLTA) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) + (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) + (PI) (SG) + Leave Link 401 at Thu Apr 4 18:46:18 2019, MaxMem= 13421772800 cpu: 3.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1703050. + IVT= 29064 IEndB= 29064 NGot= 13421772800 MDV= 13421305981 + LenX= 13421305981 LenY= 13421302624 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -534.124647486295 + DIIS: error= 4.37D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -534.124647486295 IErMin= 1 ErrMin= 4.37D-02 + ErrMax= 4.37D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-01 BMatP= 1.52D-01 + IDIUse=3 WtCom= 5.63D-01 WtEn= 4.37D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.276 Goal= None Shift= 0.000 + GapD= 0.276 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=8.98D-03 MaxDP=2.12D-01 OVMax= 1.74D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -534.166984080131 Delta-E= -0.042336593835 Rises=F Damp=T + DIIS: error= 2.19D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -534.166984080131 IErMin= 2 ErrMin= 2.19D-02 + ErrMax= 2.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-02 BMatP= 1.52D-01 + IDIUse=3 WtCom= 7.81D-01 WtEn= 2.19D-01 + Coeff-Com: 0.590D-01 0.941D+00 + Coeff-En: 0.828D-01 0.917D+00 + Coeff: 0.642D-01 0.936D+00 + Gap= 0.252 Goal= None Shift= 0.000 + RMSDP=3.15D-03 MaxDP=4.90D-02 DE=-4.23D-02 OVMax= 1.84D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -534.233251488792 Delta-E= -0.066267408661 Rises=F Damp=F + DIIS: error= 8.23D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -534.233251488792 IErMin= 3 ErrMin= 8.23D-03 + ErrMax= 8.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-03 BMatP= 2.83D-02 + IDIUse=3 WtCom= 9.18D-01 WtEn= 8.23D-02 + Coeff-Com: -0.770D-01 0.169D+00 0.908D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.707D-01 0.155D+00 0.915D+00 + Gap= 0.240 Goal= None Shift= 0.000 + RMSDP=2.41D-03 MaxDP=5.74D-02 DE=-6.63D-02 OVMax= 6.38D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -534.245721547122 Delta-E= -0.012470058330 Rises=F Damp=F + DIIS: error= 7.67D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -534.245721547122 IErMin= 4 ErrMin= 7.67D-03 + ErrMax= 7.67D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-03 BMatP= 2.27D-03 + IDIUse=3 WtCom= 1.02D-01 WtEn= 8.98D-01 + Coeff-Com: 0.887D-01-0.183D+00 0.247D+00 0.847D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.909D-02-0.187D-01 0.253D-01 0.984D+00 + Gap= 0.248 Goal= None Shift= 0.000 + RMSDP=1.71D-03 MaxDP=2.74D-02 DE=-1.25D-02 OVMax= 4.56D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -534.253349029624 Delta-E= -0.007627482502 Rises=F Damp=F + DIIS: error= 1.86D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -534.253349029624 IErMin= 5 ErrMin= 1.86D-03 + ErrMax= 1.86D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-04 BMatP= 2.27D-03 + IDIUse=3 WtCom= 9.81D-01 WtEn= 1.86D-02 + Coeff-Com: 0.312D-01-0.594D-01 0.521D-01 0.400D+00 0.577D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.306D-01-0.583D-01 0.512D-01 0.392D+00 0.584D+00 + Gap= 0.234 Goal= None Shift= 0.000 + RMSDP=1.09D-03 MaxDP=2.95D-02 DE=-7.63D-03 OVMax= 1.93D-02 + + Cycle 6 Pass 1 IDiag 1: + E= -534.256654019695 Delta-E= -0.003304990071 Rises=F Damp=F + DIIS: error= 5.25D-03 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -534.256654019695 IErMin= 5 ErrMin= 1.86D-03 + ErrMax= 5.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-03 BMatP= 3.05D-04 + IDIUse=3 WtCom= 9.81D-01 WtEn= 1.86D-02 + Coeff-Com: 0.417D-01-0.776D-01 0.941D-01 0.226D+00 0.385D+00 0.331D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.409D-01-0.762D-01 0.924D-01 0.222D+00 0.378D+00 0.343D+00 + Gap= 0.234 Goal= None Shift= 0.000 + RMSDP=3.08D-04 MaxDP=6.41D-03 DE=-3.30D-03 OVMax= 4.49D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -534.257853147336 Delta-E= -0.001199127641 Rises=F Damp=F + DIIS: error= 4.78D-03 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -534.257853147336 IErMin= 5 ErrMin= 1.86D-03 + ErrMax= 4.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-03 BMatP= 3.05D-04 + IDIUse=3 WtCom= 9.81D-01 WtEn= 1.86D-02 + Coeff-Com: 0.334D-01-0.621D-01 0.172D+00 0.111D+00-0.979D-01-0.418D+01 + Coeff-Com: 0.502D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: 0.328D-01-0.609D-01 0.169D+00 0.109D+00-0.961D-01-0.410D+01 + Coeff: 0.495D+01 + Gap= 0.242 Goal= None Shift= 0.000 + RMSDP=1.26D-03 MaxDP=2.44D-02 DE=-1.20D-03 OVMax= 1.94D-02 + + Cycle 8 Pass 1 IDiag 1: + E= -534.261469467344 Delta-E= -0.003616320008 Rises=F Damp=F + DIIS: error= 2.43D-03 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -534.261469467344 IErMin= 5 ErrMin= 1.86D-03 + ErrMax= 2.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-04 BMatP= 3.05D-04 + IDIUse=3 WtCom= 9.81D-01 WtEn= 1.86D-02 + Coeff-Com: 0.894D-02-0.169D-01 0.519D-01 0.131D+00-0.902D-01-0.365D+01 + Coeff-Com: 0.328D+01 0.128D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.877D-02-0.166D-01 0.510D-01 0.129D+00-0.885D-01-0.358D+01 + Coeff: 0.322D+01 0.128D+01 + Gap= 0.245 Goal= None Shift= 0.000 + RMSDP=1.23D-03 MaxDP=2.15D-02 DE=-3.62D-03 OVMax= 1.93D-02 + + Cycle 9 Pass 1 IDiag 1: + E= -534.262674808557 Delta-E= -0.001205341213 Rises=F Damp=F + DIIS: error= 2.74D-04 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -534.262674808557 IErMin= 9 ErrMin= 2.74D-04 + ErrMax= 2.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-06 BMatP= 3.05D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.74D-03 + Coeff-Com: -0.666D-02 0.131D-01-0.132D-02 0.171D-01 0.961D-01 0.894D+00 + Coeff-Com: -0.108D+01-0.205D-01 0.109D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.664D-02 0.131D-01-0.132D-02 0.170D-01 0.958D-01 0.892D+00 + Coeff: -0.108D+01-0.205D-01 0.109D+01 + Gap= 0.246 Goal= None Shift= 0.000 + RMSDP=2.90D-04 MaxDP=6.95D-03 DE=-1.21D-03 OVMax= 3.64D-03 + + Cycle 10 Pass 1 IDiag 1: + E= -534.262655372912 Delta-E= 0.000019435645 Rises=F Damp=F + DIIS: error= 2.36D-04 at cycle 10 NSaved= 10. + NSaved=10 IEnMin= 9 EnMin= -534.262674808557 IErMin=10 ErrMin= 2.36D-04 + ErrMax= 2.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-06 BMatP= 3.95D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.36D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: 0.240D-04-0.737D-04 0.957D-02-0.304D-01-0.893D-02 0.289D+00 + Coeff-Com: -0.255D+00-0.814D-01 0.400D+00 0.677D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.240D-04-0.737D-04 0.957D-02-0.304D-01-0.893D-02 0.289D+00 + Coeff: -0.255D+00-0.814D-01 0.400D+00 0.677D+00 + Gap= 0.244 Goal= None Shift= 0.000 + RMSDP=1.63D-04 MaxDP=3.87D-03 DE= 1.94D-05 OVMax= 1.90D-03 + + Cycle 11 Pass 1 IDiag 1: + E= -534.262691407426 Delta-E= -0.000036034514 Rises=F Damp=F + DIIS: error= 1.03D-04 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -534.262691407426 IErMin=11 ErrMin= 1.03D-04 + ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-07 BMatP= 2.67D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 + Coeff-Com: -0.245D-03 0.645D-03 0.196D-03-0.449D-02-0.532D-02 0.108D-01 + Coeff-Com: 0.793D-02-0.620D-01-0.687D-01 0.234D-02 0.112D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.245D-03 0.644D-03 0.196D-03-0.449D-02-0.531D-02 0.108D-01 + Coeff: 0.792D-02-0.619D-01-0.686D-01 0.234D-02 0.112D+01 + Gap= 0.244 Goal= None Shift= 0.000 + RMSDP=4.93D-05 MaxDP=8.23D-04 DE=-3.60D-05 OVMax= 9.26D-04 + + Cycle 12 Pass 1 IDiag 1: + E= -534.262692584010 Delta-E= -0.000001176584 Rises=F Damp=F + DIIS: error= 2.78D-05 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -534.262692584010 IErMin=12 ErrMin= 2.78D-05 + ErrMax= 2.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-08 BMatP= 4.19D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.337D-03 0.661D-03-0.463D-03 0.172D-02 0.126D-02-0.278D-01 + Coeff-Com: 0.273D-01 0.420D-02-0.435D-01-0.330D-01 0.114D+00 0.956D+00 + Coeff: -0.337D-03 0.661D-03-0.463D-03 0.172D-02 0.126D-02-0.278D-01 + Coeff: 0.273D-01 0.420D-02-0.435D-01-0.330D-01 0.114D+00 0.956D+00 + Gap= 0.244 Goal= None Shift= 0.000 + RMSDP=1.07D-05 MaxDP=2.40D-04 DE=-1.18D-06 OVMax= 1.18D-04 + + Cycle 13 Pass 1 IDiag 1: + E= -534.262692722941 Delta-E= -0.000000138931 Rises=F Damp=F + DIIS: error= 1.12D-05 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -534.262692722941 IErMin=13 ErrMin= 1.12D-05 + ErrMax= 1.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-09 BMatP= 4.20D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.151D-03 0.285D-03-0.568D-03 0.806D-03 0.117D-02-0.669D-02 + Coeff-Com: 0.333D-02 0.869D-02-0.463D-03-0.151D-01-0.663D-01 0.808D-01 + Coeff-Com: 0.994D+00 + Coeff: -0.151D-03 0.285D-03-0.568D-03 0.806D-03 0.117D-02-0.669D-02 + Coeff: 0.333D-02 0.869D-02-0.463D-03-0.151D-01-0.663D-01 0.808D-01 + Coeff: 0.994D+00 + Gap= 0.244 Goal= None Shift= 0.000 + RMSDP=1.03D-06 MaxDP=2.16D-05 DE=-1.39D-07 OVMax= 2.67D-05 + + Cycle 14 Pass 1 IDiag 1: + E= -534.262692726466 Delta-E= -0.000000003525 Rises=F Damp=F + DIIS: error= 4.64D-06 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -534.262692726466 IErMin=14 ErrMin= 4.64D-06 + ErrMax= 4.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 5.00D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.361D-04 0.712D-04-0.323D-05 0.115D-03 0.262D-04-0.334D-02 + Coeff-Com: 0.281D-02 0.560D-03 0.273D-02 0.423D-03 0.104D-01-0.116D+00 + Coeff-Com: -0.190D+00 0.129D+01 + Coeff: -0.361D-04 0.712D-04-0.323D-05 0.115D-03 0.262D-04-0.334D-02 + Coeff: 0.281D-02 0.560D-03 0.273D-02 0.423D-03 0.104D-01-0.116D+00 + Coeff: -0.190D+00 0.129D+01 + Gap= 0.244 Goal= None Shift= 0.000 + RMSDP=8.98D-07 MaxDP=1.40D-05 DE=-3.52D-09 OVMax= 1.43D-05 + + Cycle 15 Pass 1 IDiag 1: + E= -534.262692728056 Delta-E= -0.000000001590 Rises=F Damp=F + DIIS: error= 9.71D-07 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -534.262692728056 IErMin=15 ErrMin= 9.71D-07 + ErrMax= 9.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-11 BMatP= 1.20D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.734D-05 0.174D-04-0.388D-04-0.797D-04 0.672D-04-0.561D-04 + Coeff-Com: 0.235D-03-0.204D-03-0.157D-02 0.944D-03-0.115D-02 0.238D-01 + Coeff-Com: 0.527D-01-0.463D+00 0.139D+01 + Coeff: -0.734D-05 0.174D-04-0.388D-04-0.797D-04 0.672D-04-0.561D-04 + Coeff: 0.235D-03-0.204D-03-0.157D-02 0.944D-03-0.115D-02 0.238D-01 + Coeff: 0.527D-01-0.463D+00 0.139D+01 + Gap= 0.244 Goal= None Shift= 0.000 + RMSDP=1.61D-07 MaxDP=3.14D-06 DE=-1.59D-09 OVMax= 4.17D-06 + + Cycle 16 Pass 1 IDiag 1: + E= -534.262692728142 Delta-E= -0.000000000086 Rises=F Damp=F + DIIS: error= 3.74D-07 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -534.262692728142 IErMin=16 ErrMin= 3.74D-07 + ErrMax= 3.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.37D-12 BMatP= 4.28D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.154D-05 0.282D-05-0.431D-05 0.221D-05 0.715D-05-0.337D-03 + Coeff-Com: 0.332D-03 0.139D-03-0.400D-03 0.438D-03-0.170D-02 0.615D-02 + Coeff-Com: 0.320D-01-0.160D+00 0.878D-01 0.104D+01 + Coeff: -0.154D-05 0.282D-05-0.431D-05 0.221D-05 0.715D-05-0.337D-03 + Coeff: 0.332D-03 0.139D-03-0.400D-03 0.438D-03-0.170D-02 0.615D-02 + Coeff: 0.320D-01-0.160D+00 0.878D-01 0.104D+01 + Gap= 0.244 Goal= None Shift= 0.000 + RMSDP=1.34D-07 MaxDP=2.85D-06 DE=-8.64D-11 OVMax= 1.85D-06 + + Cycle 17 Pass 1 IDiag 1: + E= -534.262692728170 Delta-E= -0.000000000028 Rises=F Damp=F + DIIS: error= 6.35D-08 at cycle 17 NSaved= 17. + NSaved=17 IEnMin=17 EnMin= -534.262692728170 IErMin=17 ErrMin= 6.35D-08 + ErrMax= 6.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-13 BMatP= 8.37D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.738D-06 0.144D-05-0.251D-05 0.272D-05 0.276D-05-0.595D-04 + Coeff-Com: 0.352D-04 0.340D-04 0.631D-04 0.396D-04-0.166D-03-0.190D-02 + Coeff-Com: 0.108D-02 0.265D-01-0.432D-01-0.234D+00 0.125D+01 + Coeff: -0.738D-06 0.144D-05-0.251D-05 0.272D-05 0.276D-05-0.595D-04 + Coeff: 0.352D-04 0.340D-04 0.631D-04 0.396D-04-0.166D-03-0.190D-02 + Coeff: 0.108D-02 0.265D-01-0.432D-01-0.234D+00 0.125D+01 + Gap= 0.244 Goal= None Shift= 0.000 + RMSDP=1.08D-08 MaxDP=2.85D-07 DE=-2.77D-11 OVMax= 2.35D-07 + + Cycle 18 Pass 1 IDiag 1: + E= -534.262692728168 Delta-E= 0.000000000002 Rises=F Damp=F + DIIS: error= 3.34D-08 at cycle 18 NSaved= 18. + NSaved=18 IEnMin=17 EnMin= -534.262692728170 IErMin=18 ErrMin= 3.34D-08 + ErrMax= 3.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-14 BMatP= 1.78D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-1.95D-15 + Inversion failed. Reducing to 17 matrices. + Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-2.44D-15 + Inversion failed. Reducing to 16 matrices. + Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.49D-15 + Inversion failed. Reducing to 15 matrices. + Coeff-Com: -0.741D-06-0.738D-07 0.242D-05 0.107D-05-0.862D-05 0.313D-05 + Coeff-Com: 0.120D-04 0.755D-04-0.410D-03-0.142D-02 0.413D-02 0.551D-02 + Coeff-Com: -0.864D-01-0.161D+00 0.124D+01 + Coeff: -0.741D-06-0.738D-07 0.242D-05 0.107D-05-0.862D-05 0.313D-05 + Coeff: 0.120D-04 0.755D-04-0.410D-03-0.142D-02 0.413D-02 0.551D-02 + Coeff: -0.864D-01-0.161D+00 0.124D+01 + Gap= 0.244 Goal= None Shift= 0.000 + RMSDP=1.43D-08 MaxDP=3.19D-07 DE= 1.82D-12 OVMax= 2.18D-07 + + Cycle 19 Pass 1 IDiag 1: + E= -534.262692728171 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 1.74D-09 at cycle 19 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -534.262692728171 IErMin=16 ErrMin= 1.74D-09 + ErrMax= 1.74D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-16 BMatP= 5.73D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.65D-16 + Inversion failed. Reducing to 15 matrices. + Coeff-Com: 0.124D-06-0.909D-06 0.153D-05 0.480D-07-0.823D-05-0.187D-05 + Coeff-Com: 0.319D-05 0.144D-03 0.243D-03-0.248D-02 0.457D-02 0.197D-01 + Coeff-Com: -0.637D-01-0.885D-01 0.113D+01 + Coeff: 0.124D-06-0.909D-06 0.153D-05 0.480D-07-0.823D-05-0.187D-05 + Coeff: 0.319D-05 0.144D-03 0.243D-03-0.248D-02 0.457D-02 0.197D-01 + Coeff: -0.637D-01-0.885D-01 0.113D+01 + Gap= 0.244 Goal= None Shift= 0.000 + RMSDP=8.81D-10 MaxDP=1.80D-08 DE=-2.96D-12 OVMax= 1.31D-08 + + SCF Done: E(ROHF) = -534.262692728 A.U. after 19 cycles + NFock= 19 Conv=0.88D-09 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 5.342787919984D+02 PE=-1.361869747137D+03 EE= 2.481399870757D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Thu Apr 4 18:46:19 2019, MaxMem= 13421772800 cpu: 15.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 4.66D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.89D-04 + Largest core mixing into a valence orbital is 1.47D-04 + Largest valence mixing into a core orbital is 2.93D-04 + Largest core mixing into a valence orbital is 1.44D-04 + Range of M.O.s used for correlation: 7 50 + NBasis= 50 NAE= 13 NBE= 12 NFC= 6 NFV= 0 + NROrb= 44 NOA= 7 NOB= 6 NVA= 37 NVB= 38 + Singles contribution to E2= -0.4011005160D-02 + Leave Link 801 at Thu Apr 4 18:46:19 2019, MaxMem= 13421772800 cpu: 4.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 7 LenV= 13421547137 + LASXX= 66939 LTotXX= 66939 LenRXX= 66939 + LTotAB= 74550 MaxLAS= 457380 LenRXY= 457380 + NonZer= 482328 LenScr= 1441792 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1966111 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 6 LenV= 13421547137 + LASXX= 58667 LTotXX= 58667 LenRXX= 392040 + LTotAB= 46154 MaxLAS= 392040 LenRXY= 46154 + NonZer= 413424 LenScr= 1179648 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1617842 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 6. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1457036605D-01 E2= -0.4546984105D-01 + alpha-beta T2 = 0.7559409002D-01 E2= -0.2266381325D+00 + beta-beta T2 = 0.1408317215D-01 E2= -0.3682877929D-01 + ANorm= 0.1051893506D+01 + E2 = -0.3129477580D+00 EUMP2 = -0.53457564048616D+03 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.53426269273D+03 E(PMP2)= -0.53457564049D+03 + Leave Link 804 at Thu Apr 4 18:46:19 2019, MaxMem= 13421772800 cpu: 11.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1639108. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + MP4(R+Q)= 0.24953371D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.4615323D-02 conv= 1.00D-05. + RLE energy= -0.3063819736 + E3= -0.18296904D-01 EROMP3= -0.53459393739D+03 + E4(SDQ)= -0.64664052D-02 ROMP4(SDQ)= -0.53460040380D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.30623809 E(Corr)= -534.56893082 + NORM(A)= 0.10492408D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 3.9281180D-01 conv= 1.00D-05. + RLE energy= -0.3102910615 + DE(Corr)= -0.32427823 E(CORR)= -534.58697096 Delta=-1.80D-02 + NORM(A)= 0.10506819D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 3.2079282D-01 conv= 1.00D-05. + RLE energy= -0.3234213465 + DE(Corr)= -0.32657785 E(CORR)= -534.58927058 Delta=-2.30D-03 + NORM(A)= 0.10579917D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 1.9057488D-01 conv= 1.00D-05. + RLE energy= -0.4615591183 + DE(Corr)= -0.33138485 E(CORR)= -534.59407758 Delta=-4.81D-03 + NORM(A)= 0.13824729D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 1.4060638D+00 conv= 1.00D-05. + RLE energy= -0.3691535070 + DE(Corr)= -0.38990701 E(CORR)= -534.65259973 Delta=-5.85D-02 + NORM(A)= 0.11395712D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 3.7319595D-01 conv= 1.00D-05. + RLE energy= -0.3401284808 + DE(Corr)= -0.35497450 E(CORR)= -534.61766723 Delta= 3.49D-02 + NORM(A)= 0.10852657D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 2.7529259D-02 conv= 1.00D-05. + RLE energy= -0.3414891323 + DE(Corr)= -0.34114329 E(CORR)= -534.60383602 Delta= 1.38D-02 + NORM(A)= 0.10891869D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 8.7563193D-03 conv= 1.00D-05. + RLE energy= -0.3419703281 + DE(Corr)= -0.34165972 E(CORR)= -534.60435245 Delta=-5.16D-04 + NORM(A)= 0.10913996D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 4.4506122D-03 conv= 1.00D-05. + RLE energy= -0.3418754189 + DE(Corr)= -0.34192454 E(CORR)= -534.60461727 Delta=-2.65D-04 + NORM(A)= 0.10911313D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 2.1041937D-03 conv= 1.00D-05. + RLE energy= -0.3418441795 + DE(Corr)= -0.34187024 E(CORR)= -534.60456297 Delta= 5.43D-05 + NORM(A)= 0.10910620D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 7.2913799D-04 conv= 1.00D-05. + RLE energy= -0.3418329705 + DE(Corr)= -0.34184903 E(CORR)= -534.60454176 Delta= 2.12D-05 + NORM(A)= 0.10909793D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 2.4654846D-04 conv= 1.00D-05. + RLE energy= -0.3418377435 + DE(Corr)= -0.34183726 E(CORR)= -534.60452999 Delta= 1.18D-05 + NORM(A)= 0.10909776D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 9.6497887D-05 conv= 1.00D-05. + RLE energy= -0.3418370530 + DE(Corr)= -0.34183693 E(CORR)= -534.60452965 Delta= 3.32D-07 + NORM(A)= 0.10909801D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 5.5833941D-05 conv= 1.00D-05. + RLE energy= -0.3418383843 + DE(Corr)= -0.34183779 E(CORR)= -534.60453052 Delta=-8.67D-07 + NORM(A)= 0.10909837D+01 + Iteration Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 1.9257799D-05 conv= 1.00D-05. + RLE energy= -0.3418383181 + DE(Corr)= -0.34183811 E(CORR)= -534.60453084 Delta=-3.14D-07 + NORM(A)= 0.10909858D+01 + Iteration Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 9.7830069D-06 conv= 1.00D-05. + RLE energy= -0.3418383801 + DE(Corr)= -0.34183837 E(CORR)= -534.60453110 Delta=-2.64D-07 + NORM(A)= 0.10909859D+01 + Iteration Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 4.1300067D-06 conv= 1.00D-05. + RLE energy= -0.3418383866 + DE(Corr)= -0.34183837 E(CORR)= -534.60453110 Delta=-3.46D-09 + NORM(A)= 0.10909861D+01 + CI/CC converged in 17 iterations to DelEn=-3.46D-09 Conv= 1.00D-07 ErrA1= 4.13D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + BB 11 13 0.213625D+00 + Largest amplitude= 2.14D-01 + Time for triples= 1520.95 seconds. + T4(CCSD)= -0.13350689D-01 + T5(CCSD)= 0.21330389D-02 + CCSD(T)= -0.53461574875D+03 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 18:47:40 2019, MaxMem= 13421772800 cpu: 1868.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (?A) (SG) + (?A) (?A) (?A) + Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (?B) (?B) + (?B) (PI) (PI) (SG) (?C) (PI) (PI) (?C) (?C) (?C) + (PI) (PI) (PI) (?D) (?D) (PI) (?D) (SG) (PI) (PI) + (SG) (SG) (?E) (?E) (PI) (PI) (?E) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -104.91689 -20.71252 -10.63935 -8.10738 -8.10476 + Alpha occ. eigenvalues -- -8.10176 -1.47535 -1.06803 -0.73359 -0.66662 + Alpha occ. eigenvalues -- -0.66067 -0.48392 -0.45916 + Alpha virt. eigenvalues -- 0.06711 0.12568 0.12827 0.13138 0.18553 + Alpha virt. eigenvalues -- 0.21421 0.22413 0.23469 0.39169 0.43873 + Alpha virt. eigenvalues -- 0.43884 0.51858 0.53098 0.68771 0.86601 + Alpha virt. eigenvalues -- 0.86616 0.87404 0.98131 0.98169 1.08282 + Alpha virt. eigenvalues -- 1.10891 1.13220 1.31807 1.34768 1.34809 + Alpha virt. eigenvalues -- 1.35000 1.35707 1.49365 1.49930 1.53099 + Alpha virt. eigenvalues -- 1.72423 2.78623 3.46009 3.46677 3.56301 + Alpha virt. eigenvalues -- 3.61353 3.61709 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -104.91689 -20.71252 -10.63935 -8.10738 -8.10476 + 1 1 Cl 1S 1.00144 -0.00002 -0.27913 -0.00207 0.00000 + 2 2S -0.00494 -0.00039 1.03736 0.00749 0.00000 + 3 3S 0.00095 -0.00074 0.03774 -0.00126 0.00000 + 4 4S -0.00084 0.00479 -0.01628 0.00054 0.00000 + 5 5S 0.00000 0.00141 0.00063 -0.00024 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.99980 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ -0.00006 0.00012 -0.00671 0.99890 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00014 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ -0.00001 -0.00091 -0.00194 0.00306 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00181 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00020 -0.00401 0.00324 0.00042 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 -0.00061 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00003 0.00002 0.00038 -0.00016 0.00000 + 18 10D 0 0.00002 0.00042 0.00096 -0.00076 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00047 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00001 0.00004 -0.00003 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00010 0.00166 -0.00189 0.00046 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00028 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 -0.00003 -0.00001 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S 0.00000 0.99740 -0.00003 0.00017 0.00000 + 29 2S -0.00002 0.01591 0.00019 -0.00029 0.00000 + 30 3S 0.00016 -0.00837 0.00196 -0.00032 0.00000 + 31 4S 0.00021 -0.00161 0.00306 0.00022 0.00000 + 32 5PX 0.00000 0.00000 0.00000 0.00000 0.00001 + 33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 5PZ -0.00001 0.00167 0.00018 -0.00054 0.00000 + 35 6PX 0.00000 0.00000 0.00000 0.00000 -0.00006 + 36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 6PZ 0.00010 -0.00411 0.00064 -0.00002 0.00000 + 38 7PX 0.00000 0.00000 0.00000 0.00000 0.00009 + 39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 7PZ 0.00010 -0.00052 0.00165 0.00021 0.00000 + 41 8D 0 -0.00002 0.00005 -0.00030 -0.00029 0.00000 + 42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00005 + 43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 8D+2 0.00000 -0.00027 0.00000 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 -0.00002 -0.00129 -0.00089 0.00026 0.00000 + 47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00008 + 48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 9D+2 0.00000 -0.00001 0.00002 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + O O O O O + Eigenvalues -- -8.10176 -1.47535 -1.06803 -0.73359 -0.66662 + 1 1 Cl 1S 0.00000 0.04081 0.07222 0.00000 -0.01590 + 2 2S 0.00000 -0.13673 -0.25698 0.00000 0.06486 + 3 3S 0.00000 0.25476 0.44747 0.00000 -0.09113 + 4 4S 0.00000 0.12338 0.48682 0.00000 -0.25579 + 5 5S 0.00000 -0.05724 0.02339 0.00000 -0.09342 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.99993 0.00000 0.00000 -0.14474 0.00000 + 8 6PZ 0.00000 0.06089 -0.03183 0.00000 0.18370 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY -0.00029 0.00000 0.00000 0.34988 0.00000 + 11 7PZ 0.00000 -0.11968 0.07085 0.00000 -0.42934 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00198 0.00000 0.00000 0.18625 0.00000 + 14 8PZ 0.00000 0.05063 0.02162 0.00000 -0.13523 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY -0.00069 0.00000 0.00000 -0.00111 0.00000 + 17 9PZ 0.00000 0.01378 -0.00257 0.00000 0.01779 + 18 10D 0 0.00000 0.04147 -0.00916 0.00000 0.06852 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 -0.00049 0.00000 0.00000 -0.04045 0.00000 + 21 10D+2 0.00000 0.00114 0.00041 0.00000 0.00092 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 -0.03654 -0.00112 0.00000 -0.02691 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00031 0.00000 0.00000 0.01285 0.00000 + 26 11D+2 0.00000 0.00082 0.00014 0.00000 0.00108 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S 0.00000 -0.18747 0.12162 0.00000 0.04645 + 29 2S 0.00000 0.39181 -0.27497 0.00000 -0.12800 + 30 3S 0.00000 0.48095 -0.34773 0.00000 -0.11287 + 31 4S 0.00000 0.07644 -0.03595 0.00000 0.03449 + 32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 5PY 0.00010 0.00000 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Symmetry B1 KE= 4.847053033824D+01 + Symmetry B2 KE= 5.099404575406D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -104.916890 137.134924 + 2 O -20.712517 29.213471 + 3 O -10.639351 21.783646 + 4 O -8.107376 20.619868 + 5 O -8.104756 20.652446 + 6 O -8.101757 20.657447 + 7 O -1.475353 2.831849 + 8 O -1.068027 3.295419 + 9 O -0.733588 2.238823 + 10 O -0.666618 2.527931 + 11 O -0.660671 2.225805 + 12 O -0.483923 2.600753 + 13 O -0.459161 2.714029 + 14 V 0.067114 0.753500 + 15 V 0.125680 0.394215 + 16 V 0.128268 0.265988 + 17 V 0.131380 0.261810 + 18 V 0.185532 1.892987 + 19 V 0.214205 0.459113 + 20 V 0.224132 0.352166 + 21 V 0.234691 0.385885 + 22 V 0.391692 0.851367 + 23 V 0.438730 0.764137 + 24 V 0.438840 0.763947 + 25 V 0.518580 1.007200 + 26 V 0.530981 1.032350 + 27 V 0.687715 2.140705 + 28 V 0.866012 2.165743 + 29 V 0.866156 3.246486 + 30 V 0.874045 3.215546 + 31 V 0.981313 1.232120 + 32 V 0.981687 1.221612 + 33 V 1.082821 2.801850 + 34 V 1.108908 1.662526 + 35 V 1.132199 1.668179 + 36 V 1.318074 3.013314 + 37 V 1.347677 2.414611 + 38 V 1.348085 2.404004 + 39 V 1.349997 3.035321 + 40 V 1.357070 3.477622 + 41 V 1.493651 3.420285 + 42 V 1.499302 2.983829 + 43 V 1.530990 3.027262 + 44 V 1.724233 3.968250 + 45 V 2.786228 5.555767 + 46 V 3.460086 4.795409 + 47 V 3.466768 4.790280 + 48 V 3.563012 4.929656 + 49 V 3.613530 4.930069 + 50 V 3.617089 5.041719 + Total kinetic energy from orbitals= 5.369928207070D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Cl(35) 0.00000 0.00000 0.00000 0.00000 + 2 O(17) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.565961 -0.321630 -0.244331 + 2 Atom 3.625334 -1.812450 -1.812884 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.3216 -16.833 -6.007 -5.615 0.0000 1.0000 0.0000 + 1 Cl(35) Bbb -0.2443 -12.788 -4.563 -4.266 0.0000 0.0000 1.0000 + Bcc 0.5660 29.621 10.570 9.881 1.0000 0.0000 0.0000 + + Baa -1.8129 131.179 46.808 43.757 0.0000 0.0000 1.0000 + 2 O(17) Bbb -1.8125 131.148 46.797 43.746 0.0000 1.0000 0.0000 + Bcc 3.6253 -262.327 -93.605 -87.503 1.0000 0.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 18:47:41 2019, MaxMem= 13421772800 cpu: 6.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\Cl1O1(2)\LOOS\04-Apr- + 2019\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,2\Cl\O,1,1.59 + 262773\\Version=ES64L-G09RevD.01\HF=-534.2626927\MP2=-534.5756405\MP3= + -534.5939374\PUHF=-534.2626927\PMP2-0=-534.5756405\MP4SDQ=-534.6004038 + \CCSD=-534.6045311\CCSD(T)=-534.6157488\RMSD=8.812e-10\PG=C*V [C*(O1Cl + 1)]\\@ + + + I do not feel obliged to believe that the same God who + has endowed us with sense, reason, and intellect has + intended us to forgo their use. + --Galileo Galilei + Job cpu time: 0 days 0 hours 32 minutes 3.2 seconds. + File lengths (MBytes): RWF= 90 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 18:47:41 2019. diff --git a/G09/Large_core/Molecules/avdz/F2.out b/G09/Large_core/Molecules/avdz/F2.out new file mode 100644 index 0000000..e3ce984 --- /dev/null +++ b/G09/Large_core/Molecules/avdz/F2.out @@ -0,0 +1,2048 @@ + Entering Gaussian System, Link 0=g09 + Input=F2.inp + Output=F2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-104000.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 104001. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 18:47:41 2019, MaxMem= 13421772800 cpu: 2.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + F + F 1 FF + Variables: + FF 1.38793 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 19 19 + AtmWgt= 18.9984033 18.9984033 + NucSpn= 1 1 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 2.6288670 2.6288670 + AtZNuc= 9.0000000 9.0000000 + Leave Link 101 at Thu Apr 4 18:47:41 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 0 0.000000 0.000000 0.000000 + 2 9 0 0.000000 0.000000 1.387925 + --------------------------------------------------------------------- + Stoichiometry F2 + Framework group D*H[C*(F.F)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 0 0.000000 0.000000 0.693963 + 2 9 0 0.000000 0.000000 -0.693963 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 27.6183676 27.6183676 + Leave Link 202 at Thu Apr 4 18:47:41 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 50 were deleted. + AO basis set (Overlap normalization): + Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.311399203773 + 0.1471000000D+05 0.7229535153D-03 + 0.2207000000D+04 0.5569055564D-02 + 0.5028000000D+03 0.2834429748D-01 + 0.1426000000D+03 0.1067956983D+00 + 0.4647000000D+02 0.2878097307D+00 + 0.1670000000D+02 0.4517054881D+00 + 0.6356000000D+01 0.2668829077D+00 + Atom F1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.311399203773 + 0.1471000000D+05 0.9329717475D-05 + 0.5028000000D+03 0.3153039638D-03 + 0.1426000000D+03 -0.3125687006D-02 + 0.4647000000D+02 -0.1184270573D-01 + 0.1670000000D+02 -0.1257376908D+00 + 0.6356000000D+01 -0.9650219096D-01 + 0.1316000000D+01 0.1094036315D+01 + Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.311399203773 + 0.3897000000D+00 0.1000000000D+01 + Atom F1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.311399203773 + 0.9863000000D-01 0.1000000000D+01 + Atom F1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.311399203773 + 0.2267000000D+02 0.6483402149D-01 + 0.4977000000D+01 0.3405353598D+00 + 0.1347000000D+01 0.7346464068D+00 + Atom F1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 1.311399203773 + 0.3471000000D+00 0.1000000000D+01 + Atom F1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.311399203773 + 0.8502000000D-01 0.1000000000D+01 + Atom F1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.311399203773 + 0.1640000000D+01 0.1000000000D+01 + Atom F1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.311399203773 + 0.4640000000D+00 0.1000000000D+01 + Atom F2 Shell 10 S 7 bf 24 - 24 0.000000000000 0.000000000000 -1.311399203773 + 0.1471000000D+05 0.7229535153D-03 + 0.2207000000D+04 0.5569055564D-02 + 0.5028000000D+03 0.2834429748D-01 + 0.1426000000D+03 0.1067956983D+00 + 0.4647000000D+02 0.2878097307D+00 + 0.1670000000D+02 0.4517054881D+00 + 0.6356000000D+01 0.2668829077D+00 + Atom F2 Shell 11 S 7 bf 25 - 25 0.000000000000 0.000000000000 -1.311399203773 + 0.1471000000D+05 0.9329717475D-05 + 0.5028000000D+03 0.3153039638D-03 + 0.1426000000D+03 -0.3125687006D-02 + 0.4647000000D+02 -0.1184270573D-01 + 0.1670000000D+02 -0.1257376908D+00 + 0.6356000000D+01 -0.9650219096D-01 + 0.1316000000D+01 0.1094036315D+01 + Atom F2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -1.311399203773 + 0.3897000000D+00 0.1000000000D+01 + Atom F2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 -1.311399203773 + 0.9863000000D-01 0.1000000000D+01 + Atom F2 Shell 14 P 3 bf 28 - 30 0.000000000000 0.000000000000 -1.311399203773 + 0.2267000000D+02 0.6483402149D-01 + 0.4977000000D+01 0.3405353598D+00 + 0.1347000000D+01 0.7346464068D+00 + Atom F2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 -1.311399203773 + 0.3471000000D+00 0.1000000000D+01 + Atom F2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 -1.311399203773 + 0.8502000000D-01 0.1000000000D+01 + Atom F2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 -1.311399203773 + 0.1640000000D+01 0.1000000000D+01 + Atom F2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 -1.311399203773 + 0.4640000000D+00 0.1000000000D+01 + There are 13 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 5 symmetry adapted cartesian basis functions of B2G symmetry. + There are 5 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 13 symmetry adapted cartesian basis functions of B1U symmetry. + There are 5 symmetry adapted cartesian basis functions of B2U symmetry. + There are 5 symmetry adapted cartesian basis functions of B3U symmetry. + There are 11 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 5 symmetry adapted basis functions of B2G symmetry. + There are 5 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 11 symmetry adapted basis functions of B1U symmetry. + There are 5 symmetry adapted basis functions of B2U symmetry. + There are 5 symmetry adapted basis functions of B3U symmetry. + 46 basis functions, 86 primitive gaussians, 50 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 30.8830445249 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 18:47:42 2019, MaxMem= 13421772800 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 46 RedAO= T EigKep= 4.84D-03 NBF= 11 2 5 5 2 11 5 5 + NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 5 5 2 11 5 5 + Leave Link 302 at Thu Apr 4 18:47:42 2019, MaxMem= 13421772800 cpu: 4.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 18:47:42 2019, MaxMem= 13421772800 cpu: 0.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 8.50D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -198.661263601244 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) + Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) + (SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (DLTU) (DLTU) + (PIU) (PIU) (SGU) (PIG) (PIG) (SGU) (SGG) (PIG) + (PIG) (SGG) (SGU) (DLTG) (DLTG) (SGG) (DLTU) (DLTU) + (PIU) (PIU) (PIG) (PIG) (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Thu Apr 4 18:47:42 2019, MaxMem= 13421772800 cpu: 4.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1457281. + IVT= 27818 IEndB= 27818 NGot= 13421772800 MDV= 13421584109 + LenX= 13421584109 LenY= 13421581168 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -198.674615870642 + DIIS: error= 4.47D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -198.674615870642 IErMin= 1 ErrMin= 4.47D-02 + ErrMax= 4.47D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-02 BMatP= 6.82D-02 + IDIUse=3 WtCom= 5.53D-01 WtEn= 4.47D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.744 Goal= None Shift= 0.000 + GapD= 0.744 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=2.99D-03 MaxDP=2.66D-02 OVMax= 3.72D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -198.699503521372 Delta-E= -0.024887650730 Rises=F Damp=F + DIIS: error= 8.50D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -198.699503521372 IErMin= 2 ErrMin= 8.50D-03 + ErrMax= 8.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-03 BMatP= 6.82D-02 + IDIUse=3 WtCom= 9.15D-01 WtEn= 8.50D-02 + Coeff-Com: 0.421D-01 0.958D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.385D-01 0.961D+00 + Gap= 0.740 Goal= None Shift= 0.000 + RMSDP=7.49D-04 MaxDP=8.21D-03 DE=-2.49D-02 OVMax= 1.10D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -198.700979658946 Delta-E= -0.001476137574 Rises=F Damp=F + DIIS: error= 2.04D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -198.700979658946 IErMin= 3 ErrMin= 2.04D-03 + ErrMax= 2.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-04 BMatP= 2.46D-03 + IDIUse=3 WtCom= 9.80D-01 WtEn= 2.04D-02 + Coeff-Com: -0.280D-01 0.151D+00 0.877D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.274D-01 0.148D+00 0.880D+00 + Gap= 0.738 Goal= None Shift= 0.000 + RMSDP=2.11D-04 MaxDP=2.48D-03 DE=-1.48D-03 OVMax= 3.19D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -198.701123096641 Delta-E= -0.000143437695 Rises=F Damp=F + DIIS: error= 5.31D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -198.701123096641 IErMin= 4 ErrMin= 5.31D-04 + ErrMax= 5.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-06 BMatP= 1.97D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.31D-03 + Coeff-Com: -0.328D-03-0.338D-01 0.196D-02 0.103D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.326D-03-0.336D-01 0.195D-02 0.103D+01 + Gap= 0.738 Goal= None Shift= 0.000 + RMSDP=3.81D-05 MaxDP=4.30D-04 DE=-1.43D-04 OVMax= 6.07D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -198.701126678426 Delta-E= -0.000003581785 Rises=F Damp=F + DIIS: error= 4.25D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -198.701126678426 IErMin= 5 ErrMin= 4.25D-05 + ErrMax= 4.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-08 BMatP= 4.59D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.607D-03-0.585D-02-0.191D-01 0.409D-01 0.983D+00 + Coeff: 0.607D-03-0.585D-02-0.191D-01 0.409D-01 0.983D+00 + Gap= 0.738 Goal= None Shift= 0.000 + RMSDP=5.63D-06 MaxDP=4.21D-05 DE=-3.58D-06 OVMax= 9.40D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -198.701126749142 Delta-E= -0.000000070716 Rises=F Damp=F + DIIS: error= 7.96D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -198.701126749142 IErMin= 6 ErrMin= 7.96D-06 + ErrMax= 7.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-09 BMatP= 5.74D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.141D-03 0.204D-02 0.530D-02-0.288D-01-0.257D+00 0.128D+01 + Coeff: -0.141D-03 0.204D-02 0.530D-02-0.288D-01-0.257D+00 0.128D+01 + Gap= 0.738 Goal= None Shift= 0.000 + RMSDP=1.10D-06 MaxDP=9.72D-06 DE=-7.07D-08 OVMax= 2.61D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -198.701126751641 Delta-E= -0.000000002499 Rises=F Damp=F + DIIS: error= 5.87D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -198.701126751641 IErMin= 7 ErrMin= 5.87D-07 + ErrMax= 5.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-12 BMatP= 1.79D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.278D-04-0.426D-03-0.104D-02 0.650D-02 0.464D-01-0.264D+00 + Coeff-Com: 0.121D+01 + Coeff: 0.278D-04-0.426D-03-0.104D-02 0.650D-02 0.464D-01-0.264D+00 + Coeff: 0.121D+01 + Gap= 0.738 Goal= None Shift= 0.000 + RMSDP=4.78D-08 MaxDP=3.32D-07 DE=-2.50D-09 OVMax= 1.11D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -198.701126751647 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 3.52D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -198.701126751647 IErMin= 8 ErrMin= 3.52D-08 + ErrMax= 3.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-14 BMatP= 6.13D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.515D-05 0.784D-04 0.195D-03-0.119D-02-0.853D-02 0.494D-01 + Coeff-Com: -0.267D+00 0.123D+01 + Coeff: -0.515D-05 0.784D-04 0.195D-03-0.119D-02-0.853D-02 0.494D-01 + Coeff: -0.267D+00 0.123D+01 + Gap= 0.738 Goal= None Shift= 0.000 + RMSDP=4.41D-09 MaxDP=4.71D-08 DE=-6.34D-12 OVMax= 1.03D-07 + + SCF Done: E(ROHF) = -198.701126752 A.U. after 8 cycles + NFock= 8 Conv=0.44D-08 -V/T= 2.0011 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.984731572911D+02 PE=-5.378182016503D+02 EE= 1.097608730827D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Thu Apr 4 18:47:43 2019, MaxMem= 13421772800 cpu: 8.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 8.50D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 5.65D-05 + Largest core mixing into a valence orbital is 2.59D-05 + Largest valence mixing into a core orbital is 5.65D-05 + Largest core mixing into a valence orbital is 2.59D-05 + Range of M.O.s used for correlation: 3 46 + NBasis= 46 NAE= 9 NBE= 9 NFC= 2 NFV= 0 + NROrb= 44 NOA= 7 NOB= 7 NVA= 37 NVB= 37 + Singles contribution to E2= -0.1111857306D-14 + Leave Link 801 at Thu Apr 4 18:47:43 2019, MaxMem= 13421772800 cpu: 3.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 13421564611 + LASXX= 33515 LTotXX= 33515 LenRXX= 70823 + LTotAB= 37308 MaxLAS= 224224 LenRXY= 0 + NonZer= 104338 LenScr= 720896 LnRSAI= 224224 + LnScr1= 720896 LExtra= 0 Total= 1736839 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 13421564611 + LASXX= 33515 LTotXX= 33515 LenRXX= 59970 + LTotAB= 26455 MaxLAS= 224224 LenRXY= 0 + NonZer= 93485 LenScr= 720896 LnRSAI= 224224 + LnScr1= 720896 LExtra= 0 Total= 1725986 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1292369057D-01 E2= -0.5587657171D-01 + alpha-beta T2 = 0.7718087774D-01 E2= -0.3131254976D+00 + beta-beta T2 = 0.1292369057D-01 E2= -0.5587657171D-01 + ANorm= 0.1050251522D+01 + E2 = -0.4248786411D+00 EUMP2 = -0.19912600539271D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.19870112675D+03 E(PMP2)= -0.19912600539D+03 + Leave Link 804 at Thu Apr 4 18:47:43 2019, MaxMem= 13421772800 cpu: 5.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1410927. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.85163563D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.6034884D-02 conv= 1.00D-05. + RLE energy= -0.4169847439 + E3= -0.47302056D-03 EROMP3= -0.19912647841D+03 + E4(SDQ)= -0.80188126D-02 ROMP4(SDQ)= -0.19913449723D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.41683531 E(Corr)= -199.11796206 + NORM(A)= 0.10474659D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.2878202D-01 conv= 1.00D-05. + RLE energy= -0.4170422585 + DE(Corr)= -0.41714860 E(CORR)= -199.11827535 Delta=-3.13D-04 + NORM(A)= 0.10474662D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.1954393D-01 conv= 1.00D-05. + RLE energy= -0.4237999660 + DE(Corr)= -0.42061884 E(CORR)= -199.12174560 Delta=-3.47D-03 + NORM(A)= 0.10504481D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.2403104D-01 conv= 1.00D-05. + RLE energy= -0.4327702355 + DE(Corr)= -0.42406995 E(CORR)= -199.12519670 Delta=-3.45D-03 + NORM(A)= 0.10581495D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.8957194D-02 conv= 1.00D-05. + RLE energy= -0.4321183813 + DE(Corr)= -0.43302198 E(CORR)= -199.13414873 Delta=-8.95D-03 + NORM(A)= 0.10575539D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 8.9173207D-03 conv= 1.00D-05. + RLE energy= -0.4323207405 + DE(Corr)= -0.43205983 E(CORR)= -199.13318659 Delta= 9.62D-04 + NORM(A)= 0.10578360D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.6123034D-03 conv= 1.00D-05. + RLE energy= -0.4323145151 + DE(Corr)= -0.43232175 E(CORR)= -199.13344850 Delta=-2.62D-04 + NORM(A)= 0.10578421D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 8.2272701D-04 conv= 1.00D-05. + RLE energy= -0.4323246017 + DE(Corr)= -0.43232493 E(CORR)= -199.13345168 Delta=-3.17D-06 + NORM(A)= 0.10578431D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.1688929D-04 conv= 1.00D-05. + RLE energy= -0.4323214924 + DE(Corr)= -0.43232068 E(CORR)= -199.13344743 Delta= 4.25D-06 + NORM(A)= 0.10578426D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.0891809D-04 conv= 1.00D-05. + RLE energy= -0.4323227128 + DE(Corr)= -0.43232190 E(CORR)= -199.13344865 Delta=-1.22D-06 + NORM(A)= 0.10578439D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.0203125D-05 conv= 1.00D-05. + RLE energy= -0.4323223403 + DE(Corr)= -0.43232219 E(CORR)= -199.13344894 Delta=-2.88D-07 + NORM(A)= 0.10578442D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.7237751D-05 conv= 1.00D-05. + RLE energy= -0.4323225232 + DE(Corr)= -0.43232250 E(CORR)= -199.13344925 Delta=-3.15D-07 + NORM(A)= 0.10578444D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 6.0217224D-06 conv= 1.00D-05. + RLE energy= -0.4323225570 + DE(Corr)= -0.43232252 E(CORR)= -199.13344928 Delta=-2.17D-08 + NORM(A)= 0.10578445D+01 + CI/CC converged in 13 iterations to DelEn=-2.17D-08 Conv= 1.00D-07 ErrA1= 6.02D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 7 7 10 10 -0.110976D+00 + Largest amplitude= 1.11D-01 + Time for triples= 3645.84 seconds. + T4(CCSD)= -0.13217738D-01 + T5(CCSD)= 0.91184444D-03 + CCSD(T)= -0.19914575517D+03 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 18:50:39 2019, MaxMem= 13421772800 cpu: 4059.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) + (PIG) + Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) + (SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (DLTU) (DLTU) + (PIU) (PIU) (PIG) (PIG) (SGU) (SGU) (SGG) (PIG) + (PIG) (SGG) (SGU) (DLTG) (DLTG) (SGG) (PIU) (PIU) + (DLTU) (DLTU) (PIG) (PIG) (SGU) + The electronic state is 1-SGG. + Alpha occ. eigenvalues -- -26.44427 -26.44402 -1.78763 -1.50128 -0.81917 + Alpha occ. eigenvalues -- -0.81917 -0.76655 -0.66478 -0.66478 + Alpha virt. eigenvalues -- 0.07353 0.21189 0.21420 0.23383 0.23383 + Alpha virt. eigenvalues -- 0.29235 0.29235 0.31826 0.52403 1.17871 + Alpha virt. eigenvalues -- 1.17871 1.24707 1.24707 1.41236 1.48901 + Alpha virt. eigenvalues -- 1.48901 1.56123 1.56123 1.57075 1.57075 + Alpha virt. eigenvalues -- 1.59032 1.84002 2.06935 2.10360 2.10360 + Alpha virt. eigenvalues -- 2.35871 4.11838 4.74383 4.74383 4.76820 + Alpha virt. eigenvalues -- 4.82417 4.82417 4.83266 4.83266 4.91861 + Alpha virt. eigenvalues -- 4.91861 5.16750 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O + Eigenvalues -- -26.44427 -26.44402 -1.78763 -1.50128 -0.81917 + 1 1 F 1S 0.70508 0.70522 -0.15801 -0.16968 0.00000 + 2 2S 0.01033 0.01143 0.34291 0.37329 0.00000 + 3 3S -0.00223 -0.00662 0.34349 0.44297 0.00000 + 4 4S 0.00051 0.00008 0.00548 0.03270 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.47207 + 7 5PZ -0.00083 -0.00066 -0.06891 0.06588 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.28645 + 10 6PZ 0.00027 0.00428 -0.03509 -0.00331 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.01704 + 13 7PZ -0.00016 -0.00022 0.00495 -0.00166 0.00000 + 14 8D 0 -0.00008 -0.00018 0.00888 -0.00462 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00859 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00026 -0.00177 0.01096 0.01044 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.01047 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 F 1S 0.70508 -0.70522 -0.15801 0.16968 0.00000 + 25 2S 0.01033 -0.01143 0.34291 -0.37329 0.00000 + 26 3S -0.00223 0.00662 0.34349 -0.44297 0.00000 + 27 4S 0.00051 -0.00008 0.00548 -0.03270 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.47207 + 30 5PZ 0.00083 -0.00066 0.06891 0.06588 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.28645 + 33 6PZ -0.00027 0.00428 0.03509 -0.00331 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.01704 + 36 7PZ 0.00016 -0.00022 -0.00495 -0.00166 0.00000 + 37 8D 0 -0.00008 0.00018 0.00888 0.00462 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00859 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00026 0.00177 0.01096 -0.01044 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.01047 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00023 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 F 1S 0.00000 0.00000 0.00000 2.09889 + 25 2S 0.00000 0.00000 0.00000 -0.04882 0.53247 + 26 3S 0.00000 0.00000 0.00000 -0.05188 0.46644 + 27 4S 0.00000 0.00000 0.00000 -0.00097 0.01282 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00115 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00181 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00003 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00003 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00009 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3S 0.66217 + 27 4S 0.02915 0.00400 + 28 5PX 0.00000 0.00000 0.97962 + 29 5PY 0.00000 0.00000 0.00000 0.97962 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.41190 + 31 6PX 0.00000 0.00000 0.30426 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.30426 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.12582 + 34 7PX 0.00000 0.00000 0.00719 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00719 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00130 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 6PX 0.39361 + 32 6PY 0.00000 0.39361 + 33 6PZ 0.00000 0.00000 0.16406 + 34 7PX 0.02089 0.00000 0.00000 0.00383 + 35 7PY 0.00000 0.02089 0.00000 0.00000 0.00383 + 36 7PZ 0.00000 0.00000 0.00389 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 7PZ 0.00038 + 37 8D 0 0.00000 0.00088 + 38 8D+1 0.00000 0.00000 0.00015 + 39 8D-1 0.00000 0.00000 0.00000 0.00015 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00058 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00009 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00009 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8D-2 0.00000 + 42 9D 0 0.00000 0.00200 + 43 9D+1 0.00000 0.00000 0.00023 + 44 9D-1 0.00000 0.00000 0.00000 0.00023 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 + 46 9D-2 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 F 1S 1.99925 0.99962 0.99962 0.00000 + 2 2S 0.93995 0.46998 0.46998 0.00000 + 3 3S 1.02748 0.51374 0.51374 0.00000 + 4 4S 0.02749 0.01374 0.01374 0.00000 + 5 5PX 1.28439 0.64220 0.64220 0.00000 + 6 5PY 1.28439 0.64220 0.64220 0.00000 + 7 5PZ 0.61508 0.30754 0.30754 0.00000 + 8 6PX 0.68937 0.34469 0.34469 0.00000 + 9 6PY 0.68937 0.34469 0.34469 0.00000 + 10 6PZ 0.38062 0.19031 0.19031 0.00000 + 11 7PX 0.02195 0.01097 0.01097 0.00000 + 12 7PY 0.02195 0.01097 0.01097 0.00000 + 13 7PZ -0.00133 -0.00067 -0.00067 0.00000 + 14 8D 0 0.00445 0.00223 0.00223 0.00000 + 15 8D+1 0.00085 0.00042 0.00042 0.00000 + 16 8D-1 0.00085 0.00042 0.00042 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00702 0.00351 0.00351 0.00000 + 20 9D+1 0.00344 0.00172 0.00172 0.00000 + 21 9D-1 0.00344 0.00172 0.00172 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 2 F 1S 1.99925 0.99962 0.99962 0.00000 + 25 2S 0.93995 0.46998 0.46998 0.00000 + 26 3S 1.02748 0.51374 0.51374 0.00000 + 27 4S 0.02749 0.01374 0.01374 0.00000 + 28 5PX 1.28439 0.64220 0.64220 0.00000 + 29 5PY 1.28439 0.64220 0.64220 0.00000 + 30 5PZ 0.61508 0.30754 0.30754 0.00000 + 31 6PX 0.68937 0.34469 0.34469 0.00000 + 32 6PY 0.68937 0.34469 0.34469 0.00000 + 33 6PZ 0.38062 0.19031 0.19031 0.00000 + 34 7PX 0.02195 0.01097 0.01097 0.00000 + 35 7PY 0.02195 0.01097 0.01097 0.00000 + 36 7PZ -0.00133 -0.00067 -0.00067 0.00000 + 37 8D 0 0.00445 0.00223 0.00223 0.00000 + 38 8D+1 0.00085 0.00042 0.00042 0.00000 + 39 8D-1 0.00085 0.00042 0.00042 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00702 0.00351 0.00351 0.00000 + 43 9D+1 0.00344 0.00172 0.00172 0.00000 + 44 9D-1 0.00344 0.00172 0.00172 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 F 9.038012 -0.038012 + 2 F -0.038012 9.038012 + Atomic-Atomic Spin Densities. + 1 2 + 1 F 0.000000 0.000000 + 2 F 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 F 0.000000 0.000000 + 2 F 0.000000 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 F 0.000000 0.000000 + 2 F 0.000000 0.000000 + Electronic spatial extent (au): = 51.6962 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -9.5806 YY= -9.5806 ZZ= -8.7352 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.2818 YY= -0.2818 ZZ= 0.5636 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -5.5507 YYYY= -5.5507 ZZZZ= -28.4892 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -1.8502 XXZZ= -6.4611 YYZZ= -6.4611 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 3.088304452486D+01 E-N=-5.378182014552D+02 KE= 1.984731572911D+02 + Symmetry AG KE= 8.809710692953D+01 + Symmetry B1G KE= 2.453359700428D-34 + Symmetry B2G KE= 7.348524257060D+00 + Symmetry B3G KE= 7.348524257060D+00 + Symmetry AU KE= 5.084492815847D-34 + Symmetry B1U KE= 8.334767908018D+01 + Symmetry B2U KE= 6.165661383622D+00 + Symmetry B3U KE= 6.165661383622D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -26.444273 37.253892 + 2 (SGU)--O -26.444024 37.255961 + 3 (SGG)--O -1.787627 3.688598 + 4 (SGU)--O -1.501279 4.417878 + 5 (PIU)--O -0.819167 3.082831 + 6 (PIU)--O -0.819167 3.082831 + 7 (SGG)--O -0.766547 3.106064 + 8 (PIG)--O -0.664782 3.674262 + 9 (PIG)--O -0.664782 3.674262 + 10 (SGU)--V 0.073529 2.729678 + 11 (SGG)--V 0.211894 0.543807 + 12 (SGU)--V 0.214201 1.808906 + 13 (PIU)--V 0.233832 0.458432 + 14 (PIU)--V 0.233832 0.458432 + 15 (PIG)--V 0.292346 0.436562 + 16 (PIG)--V 0.292346 0.436562 + 17 (SGG)--V 0.318259 0.516055 + 18 (SGU)--V 0.524031 0.912769 + 19 (DLTG)--V 1.178714 1.482845 + 20 (DLTG)--V 1.178714 1.482845 + 21 (PIU)--V 1.247068 1.884632 + 22 (PIU)--V 1.247068 1.884632 + 23 (SGG)--V 1.412359 2.405597 + 24 (DLTU)--V 1.489008 1.796919 + 25 (DLTU)--V 1.489008 1.796919 + 26 (PIU)--V 1.561233 4.493905 + 27 (PIU)--V 1.561233 4.493905 + 28 (PIG)--V 1.570752 3.522890 + 29 (PIG)--V 1.570752 3.522890 + 30 (SGU)--V 1.590319 3.498537 + 31 (SGU)--V 1.840023 4.021738 + 32 (SGG)--V 2.069349 4.917581 + 33 (PIG)--V 2.103601 3.316203 + 34 (PIG)--V 2.103601 3.316203 + 35 (SGG)--V 2.358707 6.325700 + 36 (SGU)--V 4.118376 6.329003 + 37 (DLTG)--V 4.743831 6.582366 + 38 (DLTG)--V 4.743831 6.582366 + 39 (SGG)--V 4.768198 6.623940 + 40 (PIU)--V 4.824166 6.659107 + 41 (PIU)--V 4.824166 6.659107 + 42 (DLTU)--V 4.832663 6.664682 + 43 (DLTU)--V 4.832663 6.664682 + 44 (PIG)--V 4.918613 6.810749 + 45 (PIG)--V 4.918613 6.810749 + 46 (SGU)--V 5.167498 7.170657 + Total kinetic energy from orbitals= 1.984731572911D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 F(19) 0.00000 0.00000 0.00000 0.00000 + 2 F(19) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 18:50:39 2019, MaxMem= 13421772800 cpu: 4.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\F2\LOOS\04-Apr-2019\0 + \\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\F\F,1,1.38792514\ + \Version=ES64L-G09RevD.01\State=1-SGG\HF=-198.7011268\MP2=-199.1260054 + \MP3=-199.1264784\PUHF=-198.7011268\PMP2-0=-199.1260054\MP4SDQ=-199.13 + 44972\CCSD=-199.1334493\CCSD(T)=-199.1457552\RMSD=4.409e-09\PG=D*H [C* + (F1.F1)]\\@ + + + We make a living by what we get, + we make a life by what we give. + -- Sir Winston Churchill + Job cpu time: 0 days 1 hours 8 minutes 20.4 seconds. + File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 18:50:39 2019. diff --git a/G09/Large_core/Molecules/avdz/H2CO.out b/G09/Large_core/Molecules/avdz/H2CO.out new file mode 100644 index 0000000..a14759d --- /dev/null +++ b/G09/Large_core/Molecules/avdz/H2CO.out @@ -0,0 +1,3188 @@ + Entering Gaussian System, Link 0=g09 + Input=H2CO.inp + Output=H2CO.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-104314.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 104315. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 18:50:39 2019, MaxMem= 13421772800 cpu: 1.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + O + C 1 RCO + H 2 RH 1 THETA + H 2 RH 1 THETA 3 180. 0 + Variables: + RCO 1.19996 + THETA 122.47953 + RH 1.11087 + + NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 + IAtWgt= 16 12 1 1 + AtmWgt= 15.9949146 12.0000000 1.0078250 1.0078250 + NucSpn= 0 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 + AtZNuc= 8.0000000 6.0000000 1.0000000 1.0000000 + Leave Link 101 at Thu Apr 4 18:50:39 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + 2 6 0 0.000000 0.000000 1.199960 + 3 1 0 0.937109 0.000000 1.796494 + 4 1 0 -0.937109 0.000000 1.796494 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 + 1 O 0.000000 + 2 C 1.199960 0.000000 + 3 H 2.026219 1.110868 0.000000 + 4 H 2.026219 1.110868 1.874219 0.000000 + Stoichiometry CH2O + Framework group C2V[C2(CO),SGV(H2)] + Deg. of freedom 3 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.674547 + 2 6 0 0.000000 0.000000 -0.525413 + 3 1 0 0.000000 0.937109 -1.121947 + 4 1 0 0.000000 -0.937109 -1.121947 + --------------------------------------------------------------------- + Rotational constants (GHZ): 285.5101038 38.9857334 34.3018908 + Leave Link 202 at Thu Apr 4 18:50:40 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 64 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.274708188799 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.274708188799 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.274708188799 + 0.3023000000D+00 0.1000000000D+01 + Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.274708188799 + 0.7896000000D-01 0.1000000000D+01 + Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.274708188799 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 1.274708188799 + 0.2753000000D+00 0.1000000000D+01 + Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.274708188799 + 0.6856000000D-01 0.1000000000D+01 + Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.274708188799 + 0.1185000000D+01 0.1000000000D+01 + Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.274708188799 + 0.3320000000D+00 0.1000000000D+01 + Atom C2 Shell 10 S 7 bf 24 - 24 0.000000000000 0.000000000000 -0.992886712345 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C2 Shell 11 S 7 bf 25 - 25 0.000000000000 0.000000000000 -0.992886712345 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -0.992886712345 + 0.1596000000D+00 0.1000000000D+01 + Atom C2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 -0.992886712345 + 0.4690000000D-01 0.1000000000D+01 + Atom C2 Shell 14 P 3 bf 28 - 30 0.000000000000 0.000000000000 -0.992886712345 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 -0.992886712345 + 0.1517000000D+00 0.1000000000D+01 + Atom C2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 -0.992886712345 + 0.4041000000D-01 0.1000000000D+01 + Atom C2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 -0.992886712345 + 0.5500000000D+00 0.1000000000D+01 + Atom C2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 -0.992886712345 + 0.1510000000D+00 0.1000000000D+01 + Atom H3 Shell 19 S 3 bf 47 - 47 0.000000000000 1.770880095692 -2.120172618162 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 20 S 1 bf 48 - 48 0.000000000000 1.770880095692 -2.120172618162 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 21 S 1 bf 49 - 49 0.000000000000 1.770880095692 -2.120172618162 + 0.2974000000D-01 0.1000000000D+01 + Atom H3 Shell 22 P 1 bf 50 - 52 0.000000000000 1.770880095692 -2.120172618162 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 23 P 1 bf 53 - 55 0.000000000000 1.770880095692 -2.120172618162 + 0.1410000000D+00 0.1000000000D+01 + Atom H4 Shell 24 S 3 bf 56 - 56 0.000000000000 -1.770880095692 -2.120172618162 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 25 S 1 bf 57 - 57 0.000000000000 -1.770880095692 -2.120172618162 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 26 S 1 bf 58 - 58 0.000000000000 -1.770880095692 -2.120172618162 + 0.2974000000D-01 0.1000000000D+01 + Atom H4 Shell 27 P 1 bf 59 - 61 0.000000000000 -1.770880095692 -2.120172618162 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 28 P 1 bf 62 - 64 0.000000000000 -1.770880095692 -2.120172618162 + 0.1410000000D+00 0.1000000000D+01 + There are 33 symmetry adapted cartesian basis functions of A1 symmetry. + There are 6 symmetry adapted cartesian basis functions of A2 symmetry. + There are 12 symmetry adapted cartesian basis functions of B1 symmetry. + There are 17 symmetry adapted cartesian basis functions of B2 symmetry. + There are 29 symmetry adapted basis functions of A1 symmetry. + There are 6 symmetry adapted basis functions of A2 symmetry. + There are 12 symmetry adapted basis functions of B1 symmetry. + There are 17 symmetry adapted basis functions of B2 symmetry. + 64 basis functions, 108 primitive gaussians, 68 cartesian basis functions + 8 alpha electrons 8 beta electrons + nuclear repulsion energy 31.3451521897 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 18:50:40 2019, MaxMem= 13421772800 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 64 RedAO= T EigKep= 8.93D-04 NBF= 29 6 12 17 + NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 12 17 + Leave Link 302 at Thu Apr 4 18:50:40 2019, MaxMem= 13421772800 cpu: 3.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 18:50:40 2019, MaxMem= 13421772800 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -113.952908899702 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) + Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) + (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) + (A2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) + (B2) (A2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) + (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) + (A1) (A2) (A1) (B1) (B2) (A1) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Thu Apr 4 18:50:40 2019, MaxMem= 13421772800 cpu: 4.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3059080. + IVT= 34722 IEndB= 34722 NGot= 13421772800 MDV= 13420593309 + LenX= 13420593309 LenY= 13420588244 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -113.827517146504 + DIIS: error= 3.75D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -113.827517146504 IErMin= 1 ErrMin= 3.75D-02 + ErrMax= 3.75D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.22D-02 BMatP= 9.22D-02 + IDIUse=3 WtCom= 6.25D-01 WtEn= 3.75D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.427 Goal= None Shift= 0.000 + GapD= 0.427 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=7.17D-03 MaxDP=9.18D-02 OVMax= 1.06D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -113.869152349097 Delta-E= -0.041635202593 Rises=F Damp=F + DIIS: error= 2.21D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -113.869152349097 IErMin= 2 ErrMin= 2.21D-02 + ErrMax= 2.21D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-02 BMatP= 9.22D-02 + IDIUse=3 WtCom= 7.79D-01 WtEn= 2.21D-01 + Coeff-Com: 0.282D+00 0.718D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.219D+00 0.781D+00 + Gap= 0.500 Goal= None Shift= 0.000 + RMSDP=1.76D-03 MaxDP=4.35D-02 DE=-4.16D-02 OVMax= 5.54D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -113.882674664633 Delta-E= -0.013522315537 Rises=F Damp=F + DIIS: error= 9.92D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -113.882674664633 IErMin= 3 ErrMin= 9.92D-03 + ErrMax= 9.92D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-03 BMatP= 2.20D-02 + IDIUse=3 WtCom= 9.01D-01 WtEn= 9.92D-02 + Coeff-Com: -0.207D-01 0.265D+00 0.755D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.187D-01 0.239D+00 0.780D+00 + Gap= 0.474 Goal= None Shift= 0.000 + RMSDP=5.71D-04 MaxDP=1.58D-02 DE=-1.35D-02 OVMax= 2.22D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -113.885218716000 Delta-E= -0.002544051367 Rises=F Damp=F + DIIS: error= 1.59D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -113.885218716000 IErMin= 4 ErrMin= 1.59D-03 + ErrMax= 1.59D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.90D-05 BMatP= 3.60D-03 + IDIUse=3 WtCom= 9.84D-01 WtEn= 1.59D-02 + Coeff-Com: -0.128D-01 0.149D-01 0.180D+00 0.818D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.126D-01 0.147D-01 0.177D+00 0.821D+00 + Gap= 0.473 Goal= None Shift= 0.000 + RMSDP=1.14D-04 MaxDP=2.27D-03 DE=-2.54D-03 OVMax= 3.19D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -113.885310189756 Delta-E= -0.000091473756 Rises=F Damp=F + DIIS: error= 3.43D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -113.885310189756 IErMin= 5 ErrMin= 3.43D-04 + ErrMax= 3.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-06 BMatP= 9.90D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.43D-03 + Coeff-Com: 0.312D-02-0.179D-01-0.775D-01-0.162D+00 0.125D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.311D-02-0.179D-01-0.772D-01-0.162D+00 0.125D+01 + Gap= 0.473 Goal= None Shift= 0.000 + RMSDP=4.85D-05 MaxDP=1.05D-03 DE=-9.15D-05 OVMax= 1.57D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -113.885318237475 Delta-E= -0.000008047718 Rises=F Damp=F + DIIS: error= 1.18D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -113.885318237475 IErMin= 6 ErrMin= 1.18D-04 + ErrMax= 1.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-07 BMatP= 2.91D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03 + Coeff-Com: -0.532D-03 0.490D-02 0.224D-01 0.297D-03-0.433D+00 0.141D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.531D-03 0.490D-02 0.224D-01 0.296D-03-0.432D+00 0.141D+01 + Gap= 0.474 Goal= None Shift= 0.000 + RMSDP=1.75D-05 MaxDP=3.61D-04 DE=-8.05D-06 OVMax= 6.65D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -113.885319337391 Delta-E= -0.000001099916 Rises=F Damp=F + DIIS: error= 3.23D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -113.885319337391 IErMin= 7 ErrMin= 3.23D-05 + ErrMax= 3.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-08 BMatP= 3.61D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.122D-03 0.126D-03 0.112D-02 0.643D-02 0.560D-01-0.607D+00 + Coeff-Com: 0.154D+01 + Coeff: -0.122D-03 0.126D-03 0.112D-02 0.643D-02 0.560D-01-0.607D+00 + Coeff: 0.154D+01 + Gap= 0.474 Goal= None Shift= 0.000 + RMSDP=7.97D-06 MaxDP=1.46D-04 DE=-1.10D-06 OVMax= 3.04D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -113.885319473239 Delta-E= -0.000000135848 Rises=F Damp=F + DIIS: error= 5.21D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -113.885319473239 IErMin= 8 ErrMin= 5.21D-06 + ErrMax= 5.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-09 BMatP= 4.39D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.689D-04-0.349D-03-0.150D-02-0.391D-02 0.643D-02 0.154D+00 + Coeff-Com: -0.593D+00 0.144D+01 + Coeff: 0.689D-04-0.349D-03-0.150D-02-0.391D-02 0.643D-02 0.154D+00 + Coeff: -0.593D+00 0.144D+01 + Gap= 0.474 Goal= None Shift= 0.000 + RMSDP=1.27D-06 MaxDP=2.07D-05 DE=-1.36D-07 OVMax= 4.15D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -113.885319476448 Delta-E= -0.000000003209 Rises=F Damp=F + DIIS: error= 7.27D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -113.885319476448 IErMin= 9 ErrMin= 7.27D-07 + ErrMax= 7.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-11 BMatP= 1.31D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.205D-04 0.117D-03 0.546D-03 0.109D-02-0.487D-02-0.311D-01 + Coeff-Com: 0.154D+00-0.490D+00 0.137D+01 + Coeff: -0.205D-04 0.117D-03 0.546D-03 0.109D-02-0.487D-02-0.311D-01 + Coeff: 0.154D+00-0.490D+00 0.137D+01 + Gap= 0.474 Goal= None Shift= 0.000 + RMSDP=1.72D-07 MaxDP=3.51D-06 DE=-3.21D-09 OVMax= 4.23D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -113.885319476503 Delta-E= -0.000000000055 Rises=F Damp=F + DIIS: error= 1.34D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -113.885319476503 IErMin=10 ErrMin= 1.34D-07 + ErrMax= 1.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-13 BMatP= 2.66D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.298D-05-0.178D-04-0.890D-04-0.152D-03 0.938D-03 0.411D-02 + Coeff-Com: -0.231D-01 0.835D-01-0.332D+00 0.127D+01 + Coeff: 0.298D-05-0.178D-04-0.890D-04-0.152D-03 0.938D-03 0.411D-02 + Coeff: -0.231D-01 0.835D-01-0.332D+00 0.127D+01 + Gap= 0.474 Goal= None Shift= 0.000 + RMSDP=3.03D-08 MaxDP=3.84D-07 DE=-5.50D-11 OVMax= 5.80D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -113.885319476502 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.34D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=10 EnMin= -113.885319476503 IErMin=11 ErrMin= 1.34D-08 + ErrMax= 1.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-14 BMatP= 4.06D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.136D-06 0.671D-06 0.605D-05 0.301D-05-0.989D-04 0.100D-03 + Coeff-Com: 0.436D-03-0.359D-02 0.254D-01-0.203D+00 0.118D+01 + Coeff: -0.136D-06 0.671D-06 0.605D-05 0.301D-05-0.989D-04 0.100D-03 + Coeff: 0.436D-03-0.359D-02 0.254D-01-0.203D+00 0.118D+01 + Gap= 0.474 Goal= None Shift= 0.000 + RMSDP=3.53D-09 MaxDP=4.54D-08 DE= 8.53D-14 OVMax= 7.33D-08 + + SCF Done: E(ROHF) = -113.885319477 A.U. after 11 cycles + NFock= 11 Conv=0.35D-08 -V/T= 2.0019 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.136744677838D+02 PE=-3.310156721548D+02 EE= 7.211073270482D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Thu Apr 4 18:50:41 2019, MaxMem= 13421772800 cpu: 14.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.12D-04 + Largest core mixing into a valence orbital is 3.71D-05 + Largest valence mixing into a core orbital is 1.12D-04 + Largest core mixing into a valence orbital is 3.71D-05 + Range of M.O.s used for correlation: 3 64 + NBasis= 64 NAE= 8 NBE= 8 NFC= 2 NFV= 0 + NROrb= 62 NOA= 6 NOB= 6 NVA= 56 NVB= 56 + + **** Warning!!: The largest alpha MO coefficient is 0.11305203D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.11305203D+02 + + Singles contribution to E2= -0.2708425046D-15 + Leave Link 801 at Thu Apr 4 18:50:41 2019, MaxMem= 13421772800 cpu: 5.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 6 LenV= 13421518989 + LASXX= 172357 LTotXX= 172357 LenRXX= 357136 + LTotAB= 184779 MaxLAS= 708660 LenRXY= 0 + NonZer= 529493 LenScr= 1441792 LnRSAI= 708660 + LnScr1= 1572864 LExtra= 0 Total= 4080452 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 6. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 6 LenV= 13421518989 + LASXX= 172357 LTotXX= 172357 LenRXX= 322549 + LTotAB= 150192 MaxLAS= 708660 LenRXY= 0 + NonZer= 494906 LenScr= 1441792 LnRSAI= 708660 + LnScr1= 1572864 LExtra= 0 Total= 4045865 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 6. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1300873024D-01 E2= -0.4146310416D-01 + alpha-beta T2 = 0.7890907892D-01 E2= -0.2497817741D+00 + beta-beta T2 = 0.1300873024D-01 E2= -0.4146310416D-01 + ANorm= 0.1051154860D+01 + E2 = -0.3327079824D+00 EUMP2 = -0.11421802745887D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.11388531948D+03 E(PMP2)= -0.11421802746D+03 + Leave Link 804 at Thu Apr 4 18:50:42 2019, MaxMem= 13421772800 cpu: 9.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2991770. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + MP4(R+Q)= 0.13599040D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.7998560D-02 conv= 1.00D-05. + RLE energy= -0.3268036165 + E3= -0.75880001D-02 EROMP3= -0.11422561546D+03 + E4(SDQ)= -0.78045284D-02 ROMP4(SDQ)= -0.11423341999D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.32669694 E(Corr)= -114.21201642 + NORM(A)= 0.10488662D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 4.1399750D-01 conv= 1.00D-05. + RLE energy= -0.3282984470 + DE(Corr)= -0.33371977 E(CORR)= -114.21903924 Delta=-7.02D-03 + NORM(A)= 0.10492958D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 3.3739901D-01 conv= 1.00D-05. + RLE energy= -0.3360089816 + DE(Corr)= -0.33602989 E(CORR)= -114.22134936 Delta=-2.31D-03 + NORM(A)= 0.10529136D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 2.2583475D-01 conv= 1.00D-05. + RLE energy= -0.3497825648 + DE(Corr)= -0.33960971 E(CORR)= -114.22492919 Delta=-3.58D-03 + NORM(A)= 0.10642602D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 6.5173813D-02 conv= 1.00D-05. + RLE energy= -0.3457826519 + DE(Corr)= -0.34901838 E(CORR)= -114.23433786 Delta=-9.41D-03 + NORM(A)= 0.10607122D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 2.9300557D-02 conv= 1.00D-05. + RLE energy= -0.3471419820 + DE(Corr)= -0.34618216 E(CORR)= -114.23150164 Delta= 2.84D-03 + NORM(A)= 0.10621248D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 1.9021909D-03 conv= 1.00D-05. + RLE energy= -0.3471377176 + DE(Corr)= -0.34714630 E(CORR)= -114.23246578 Delta=-9.64D-04 + NORM(A)= 0.10621390D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 9.5362893D-04 conv= 1.00D-05. + RLE energy= -0.3471395251 + DE(Corr)= -0.34714313 E(CORR)= -114.23246260 Delta= 3.17D-06 + NORM(A)= 0.10621377D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 3.0488761D-04 conv= 1.00D-05. + RLE energy= -0.3471389323 + DE(Corr)= -0.34713691 E(CORR)= -114.23245638 Delta= 6.22D-06 + NORM(A)= 0.10621391D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 8.9222039D-05 conv= 1.00D-05. + RLE energy= -0.3471385866 + DE(Corr)= -0.34713877 E(CORR)= -114.23245825 Delta=-1.86D-06 + NORM(A)= 0.10621392D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 4.4925039D-05 conv= 1.00D-05. + RLE energy= -0.3471387960 + DE(Corr)= -0.34713852 E(CORR)= -114.23245799 Delta= 2.54D-07 + NORM(A)= 0.10621394D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 1.3900828D-05 conv= 1.00D-05. + RLE energy= -0.3471386952 + DE(Corr)= -0.34713870 E(CORR)= -114.23245817 Delta=-1.78D-07 + NORM(A)= 0.10621395D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 5.3945314D-06 conv= 1.00D-05. + RLE energy= -0.3471387724 + DE(Corr)= -0.34713877 E(CORR)= -114.23245825 Delta=-7.93D-08 + NORM(A)= 0.10621395D+01 + CI/CC converged in 13 iterations to DelEn=-7.93D-08 Conv= 1.00D-07 ErrA1= 5.39D-06 Conv= 1.00D-05 + Largest amplitude= 6.23D-02 + Time for triples= 2984.46 seconds. + T4(CCSD)= -0.13022088D-01 + T5(CCSD)= 0.10962709D-02 + CCSD(T)= -0.11424438407D+03 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 18:53:07 2019, MaxMem= 13421772800 cpu: 3350.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) + Virtual (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (A1) (B1) + (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) + (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) + (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B1) (B1) (B2) + (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) + (A1) (A2) (A1) (B1) (B2) (A1) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -20.58955 -11.35355 -1.41638 -0.86934 -0.69278 + Alpha occ. eigenvalues -- -0.65648 -0.54097 -0.44082 + Alpha virt. eigenvalues -- 0.03294 0.05111 0.06950 0.08952 0.14925 + Alpha virt. eigenvalues -- 0.15453 0.16005 0.21956 0.25799 0.26661 + Alpha virt. eigenvalues -- 0.26773 0.32362 0.34318 0.35343 0.44349 + Alpha virt. eigenvalues -- 0.45084 0.46811 0.51228 0.55272 0.55530 + Alpha virt. eigenvalues -- 0.59281 0.62048 0.64925 0.68198 0.75287 + Alpha virt. eigenvalues -- 0.84091 0.90493 0.98724 1.05393 1.21231 + Alpha virt. eigenvalues -- 1.21955 1.22918 1.26975 1.42033 1.49120 + Alpha virt. eigenvalues -- 1.49237 1.62172 1.63625 1.81842 1.82281 + Alpha virt. eigenvalues -- 1.95003 1.95900 2.07644 2.15183 2.20607 + Alpha virt. eigenvalues -- 2.21077 2.36577 2.55261 2.64856 2.93178 + Alpha virt. eigenvalues -- 3.29579 3.68791 3.69889 3.73708 3.88910 + Alpha virt. eigenvalues -- 4.06019 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (A1)--O (A1)--O (B2)--O + Eigenvalues -- -20.58955 -11.35355 -1.41638 -0.86934 -0.69278 + 1 1 O 1S 0.99729 -0.00038 -0.19642 0.08590 0.00000 + 2 2S 0.01692 0.00068 0.40641 -0.19166 0.00000 + 3 3S -0.01114 -0.00115 0.41520 -0.26839 0.00000 + 4 4S -0.00536 -0.00007 0.02651 -0.05163 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.34627 + 7 5PZ -0.00187 -0.00057 -0.13836 -0.15409 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.22775 + 10 6PZ 0.00377 0.00217 -0.03770 -0.09710 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.01299 + 13 7PZ 0.00126 0.00011 0.00195 0.00874 0.00000 + 14 8D 0 0.00027 0.00039 0.01848 0.00624 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.01813 + 17 8D+2 -0.00019 0.00005 -0.00002 0.00131 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00073 -0.00137 -0.00850 0.01504 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.01888 + 22 9D+2 -0.00004 0.00009 -0.00052 -0.00209 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 C 1S 0.00014 0.99772 -0.10656 -0.15715 0.00000 + 25 2S 0.00068 0.02053 0.21844 0.33659 0.00000 + 26 3S 0.00657 -0.01966 0.08542 0.18717 0.00000 + 27 4S 0.00299 -0.00573 -0.00265 -0.00824 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.39887 + 30 5PZ 0.00036 0.00101 0.19067 -0.17323 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00184 + 33 6PZ 0.00556 0.00491 -0.01791 -0.03945 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00000 -0.01472 + 36 7PZ 0.00020 0.00091 -0.00266 -0.00037 0.00000 + 37 8D 0 -0.00056 0.00084 0.04081 -0.00665 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00475 + 40 8D+2 -0.00033 -0.00061 0.00842 -0.00883 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00268 -0.00105 -0.03096 0.03956 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00380 + 45 9D+2 0.00069 0.00100 -0.00655 0.03046 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S -0.00027 0.00026 0.03785 0.24002 0.24476 + 48 2S 0.00124 0.00959 -0.02638 0.08943 0.20747 + 49 3S -0.00041 0.00107 0.00061 0.00350 0.01499 + 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 4PY 0.00016 0.00032 -0.00737 -0.02452 -0.01366 + 52 4PZ -0.00031 -0.00020 0.00933 0.01174 0.01164 + 53 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 5PY 0.00024 -0.00286 -0.00018 0.00190 -0.04434 + 55 5PZ 0.00073 0.00122 -0.01374 0.02986 0.03617 + 56 4 H 1S -0.00027 0.00026 0.03785 0.24002 -0.24476 + 57 2S 0.00124 0.00959 -0.02638 0.08943 -0.20747 + 58 3S -0.00041 0.00107 0.00061 0.00350 -0.01499 + 59 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 4PY -0.00016 -0.00032 0.00737 0.02452 -0.01366 + 61 4PZ -0.00031 -0.00020 0.00933 0.01174 -0.01164 + 62 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 5PY -0.00024 0.00286 0.00018 -0.00190 -0.04434 + 64 5PZ 0.00073 0.00122 -0.01374 0.02986 -0.03617 + 6 7 8 9 10 + (A1)--O (B1)--O (B2)--O (A1)--V (B2)--V + Eigenvalues -- -0.65648 -0.54097 -0.44082 0.03294 0.05111 + 1 1 O 1S -0.06587 0.00000 0.00000 -0.00188 0.00000 + 2 2S 0.14786 0.00000 0.00000 0.01414 0.00000 + 3 3S 0.28658 0.00000 0.00000 -0.06188 0.00000 + 4 4S 0.12244 0.00000 0.00000 -0.86606 0.00000 + 5 5PX 0.00000 0.49008 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.53578 0.00000 0.01010 + 7 5PZ 0.50172 0.00000 0.00000 0.02540 0.00000 + 8 6PX 0.00000 0.35105 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.39804 0.00000 0.03204 + 10 6PZ 0.23704 0.00000 0.00000 0.07183 0.00000 + 11 7PX 0.00000 0.04655 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.10319 0.00000 0.42910 + 13 7PZ 0.00268 0.00000 0.00000 0.29935 0.00000 + 14 8D 0 -0.02469 0.00000 0.00000 0.00051 0.00000 + 15 8D+1 0.00000 -0.02576 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 -0.00807 0.00000 0.00489 + 17 8D+2 -0.00069 0.00000 0.00000 -0.00006 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00804 0.00000 0.00000 -0.00850 0.00000 + 20 9D+1 0.00000 -0.03045 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 -0.00707 0.00000 -0.01924 + 22 9D+2 -0.00254 0.00000 0.00000 0.00223 0.00000 + 23 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densities with hydrogens summed into heavy atoms: + 1 2 + 1 O -0.526320 0.000000 + 2 C 0.526320 0.000000 + Electronic spatial extent (au): = 60.5361 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -2.8252 Tot= 2.8252 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -11.7584 YY= -11.5110 ZZ= -12.1855 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0599 YY= 0.3073 ZZ= -0.3672 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0146 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.4113 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.8414 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -10.5533 YYYY= -17.6132 ZZZZ= -45.6447 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -5.0537 XXZZ= -9.3715 YYZZ= -10.0528 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 3.134515218966D+01 E-N=-3.310156724257D+02 KE= 1.136744677838D+02 + Symmetry A1 KE= 1.035743527485D+02 + Symmetry A2 KE= 8.368068735635D-35 + Symmetry B1 KE= 3.483385492486D+00 + Symmetry B2 KE= 6.616729542822D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -20.589554 29.201264 + 2 (A1)--O -11.353547 16.032327 + 3 (A1)--O -1.416381 2.726365 + 4 (A1)--O -0.869344 1.623890 + 5 (B2)--O -0.692776 1.341852 + 6 (A1)--O -0.656479 2.203329 + 7 (B1)--O -0.540967 1.741693 + 8 (B2)--O -0.440821 1.966513 + 9 (A1)--V 0.032935 0.086080 + 10 (B2)--V 0.051112 0.077449 + 11 (B1)--V 0.069502 0.479857 + 12 (A1)--V 0.089516 0.138671 + 13 (B1)--V 0.149246 0.955563 + 14 (B2)--V 0.154528 0.213655 + 15 (A1)--V 0.160047 0.293616 + 16 (A1)--V 0.219557 0.276659 + 17 (A1)--V 0.257994 0.601363 + 18 (B1)--V 0.266610 0.541400 + 19 (B2)--V 0.267726 0.507291 + 20 (A1)--V 0.323618 0.644532 + 21 (A2)--V 0.343179 0.436338 + 22 (B2)--V 0.353429 0.626640 + 23 (A1)--V 0.443487 0.722858 + 24 (B1)--V 0.450842 0.816129 + 25 (B2)--V 0.468114 0.607693 + 26 (A1)--V 0.512277 0.732259 + 27 (B2)--V 0.552717 0.645123 + 28 (A1)--V 0.555297 0.759960 + 29 (A2)--V 0.592807 0.679913 + 30 (B1)--V 0.620484 0.831095 + 31 (A1)--V 0.649252 1.203539 + 32 (B2)--V 0.681975 1.445810 + 33 (A1)--V 0.752871 1.859993 + 34 (B1)--V 0.840913 1.793555 + 35 (A1)--V 0.904927 2.176059 + 36 (B2)--V 0.987243 1.764960 + 37 (A1)--V 1.053931 1.703750 + 38 (A2)--V 1.212308 1.391748 + 39 (B2)--V 1.219553 1.950659 + 40 (B1)--V 1.229179 1.985699 + 41 (A1)--V 1.269751 1.943317 + 42 (A1)--V 1.420329 2.844860 + 43 (A2)--V 1.491204 2.006739 + 44 (B2)--V 1.492375 2.227682 + 45 (A1)--V 1.621720 2.450855 + 46 (B1)--V 1.636246 3.623788 + 47 (B1)--V 1.818424 2.777726 + 48 (B2)--V 1.822810 3.035601 + 49 (A1)--V 1.950027 3.147280 + 50 (B2)--V 1.959003 3.238094 + 51 (A1)--V 2.076436 3.177977 + 52 (B1)--V 2.151827 2.671081 + 53 (A1)--V 2.206071 3.380036 + 54 (A2)--V 2.210766 2.675526 + 55 (B2)--V 2.365774 3.455894 + 56 (A1)--V 2.552610 3.574940 + 57 (A1)--V 2.648555 4.212416 + 58 (B2)--V 2.931778 4.222477 + 59 (A1)--V 3.295785 5.190548 + 60 (A2)--V 3.687911 4.893554 + 61 (A1)--V 3.698895 4.919340 + 62 (B1)--V 3.737081 5.019418 + 63 (B2)--V 3.889100 5.169817 + 64 (A1)--V 4.060193 5.850003 + Total kinetic energy from orbitals= 1.136744677838D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + 2 C(13) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 18:53:07 2019, MaxMem= 13421772800 cpu: 5.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\C1H2O1\LOOS\04-Apr-20 + 19\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\O\C,1,1.19995 + 954\H,2,1.1108676,1,122.47953272\H,2,1.1108676,1,122.47953272,3,180.,0 + \\Version=ES64L-G09RevD.01\State=1-A1\HF=-113.8853195\MP2=-114.2180275 + \MP3=-114.2256155\PUHF=-113.8853195\PMP2-0=-114.2180275\MP4SDQ=-114.23 + 342\CCSD=-114.2324583\CCSD(T)=-114.2443841\RMSD=3.532e-09\PG=C02V [C2( + C1O1),SGV(H2)]\\@ + + + At the touch of love, everyone becomves a poet. + -- Plato + Job cpu time: 0 days 0 hours 56 minutes 42.0 seconds. + File lengths (MBytes): RWF= 74 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 18:53:07 2019. diff --git a/G09/Large_core/Molecules/avdz/H2O.out b/G09/Large_core/Molecules/avdz/H2O.out new file mode 100644 index 0000000..4b5e6f5 --- /dev/null +++ b/G09/Large_core/Molecules/avdz/H2O.out @@ -0,0 +1,1801 @@ + Entering Gaussian System, Link 0=g09 + Input=H2O.inp + Output=H2O.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-104622.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 104623. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 18:53:07 2019, MaxMem= 13421772800 cpu: 1.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + O + H 1 OH + H 1 OH 2 HOH + Variables: + OH 0.9621 + HOH 103.71685 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 16 1 1 + AtmWgt= 15.9949146 1.0078250 1.0078250 + NucSpn= 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 + AtZNuc= 8.0000000 1.0000000 1.0000000 + Leave Link 101 at Thu Apr 4 18:53:07 2019, MaxMem= 13421772800 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 0.962102 + 3 1 0 0.934663 0.000000 -0.228137 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 O 0.000000 + 2 H 0.962102 0.000000 + 3 H 0.962102 1.513362 0.000000 + Stoichiometry H2O + Framework group C2V[C2(O),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.118840 + 2 1 0 0.000000 0.756681 -0.475361 + 3 1 0 0.000000 -0.756681 -0.475361 + --------------------------------------------------------------------- + Rotational constants (GHZ): 799.6146733 437.9012675 282.9476917 + Leave Link 202 at Thu Apr 4 18:53:07 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 39 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.224575418368 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.224575418368 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.224575418368 + 0.3023000000D+00 0.1000000000D+01 + Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.224575418368 + 0.7896000000D-01 0.1000000000D+01 + Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.224575418368 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.224575418368 + 0.2753000000D+00 0.1000000000D+01 + Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.224575418368 + 0.6856000000D-01 0.1000000000D+01 + Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.224575418368 + 0.1185000000D+01 0.1000000000D+01 + Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.224575418368 + 0.3320000000D+00 0.1000000000D+01 + Atom H2 Shell 10 S 3 bf 24 - 24 0.000000000000 1.429920183864 -0.898301673472 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 11 S 1 bf 25 - 25 0.000000000000 1.429920183864 -0.898301673472 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 12 S 1 bf 26 - 26 0.000000000000 1.429920183864 -0.898301673472 + 0.2974000000D-01 0.1000000000D+01 + Atom H2 Shell 13 P 1 bf 27 - 29 0.000000000000 1.429920183864 -0.898301673472 + 0.7270000000D+00 0.1000000000D+01 + Atom H2 Shell 14 P 1 bf 30 - 32 0.000000000000 1.429920183864 -0.898301673472 + 0.1410000000D+00 0.1000000000D+01 + Atom H3 Shell 15 S 3 bf 33 - 33 0.000000000000 -1.429920183864 -0.898301673472 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 16 S 1 bf 34 - 34 0.000000000000 -1.429920183864 -0.898301673472 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 17 S 1 bf 35 - 35 0.000000000000 -1.429920183864 -0.898301673472 + 0.2974000000D-01 0.1000000000D+01 + Atom H3 Shell 18 P 1 bf 36 - 38 0.000000000000 -1.429920183864 -0.898301673472 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 19 P 1 bf 39 - 41 0.000000000000 -1.429920183864 -0.898301673472 + 0.1410000000D+00 0.1000000000D+01 + There are 20 symmetry adapted cartesian basis functions of A1 symmetry. + There are 4 symmetry adapted cartesian basis functions of A2 symmetry. + There are 7 symmetry adapted cartesian basis functions of B1 symmetry. + There are 12 symmetry adapted cartesian basis functions of B2 symmetry. + There are 18 symmetry adapted basis functions of A1 symmetry. + There are 4 symmetry adapted basis functions of A2 symmetry. + There are 7 symmetry adapted basis functions of B1 symmetry. + There are 12 symmetry adapted basis functions of B2 symmetry. + 41 basis functions, 65 primitive gaussians, 43 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 9.1500165173 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 18:53:07 2019, MaxMem= 13421772800 cpu: 0.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 41 RedAO= T EigKep= 2.82D-03 NBF= 18 4 7 12 + NBsUse= 41 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 7 12 + Leave Link 302 at Thu Apr 4 18:53:08 2019, MaxMem= 13421772800 cpu: 3.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 18:53:08 2019, MaxMem= 13421772800 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -76.1247990015993 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) + (B1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (A1) + (B1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) + (A1) (B1) (A1) (A2) (A1) (B2) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Thu Apr 4 18:53:08 2019, MaxMem= 13421772800 cpu: 3.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1236311. + IVT= 25563 IEndB= 25563 NGot= 13421772800 MDV= 13421546991 + LenX= 13421546991 LenY= 13421544701 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -75.9655260171302 + DIIS: error= 5.33D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -75.9655260171302 IErMin= 1 ErrMin= 5.33D-02 + ErrMax= 5.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-01 BMatP= 1.16D-01 + IDIUse=3 WtCom= 4.67D-01 WtEn= 5.33D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.459 Goal= None Shift= 0.000 + GapD= 0.459 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=6.24D-03 MaxDP=1.16D-01 OVMax= 1.19D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -76.0093037618101 Delta-E= -0.043777744680 Rises=F Damp=F + DIIS: error= 4.17D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -76.0093037618101 IErMin= 2 ErrMin= 4.17D-02 + ErrMax= 4.17D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-02 BMatP= 1.16D-01 + IDIUse=3 WtCom= 5.83D-01 WtEn= 4.17D-01 + Coeff-Com: 0.373D+00 0.627D+00 + Coeff-En: 0.212D+00 0.788D+00 + Coeff: 0.306D+00 0.694D+00 + Gap= 0.562 Goal= None Shift= 0.000 + RMSDP=2.94D-03 MaxDP=5.43D-02 DE=-4.38D-02 OVMax= 5.87D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -76.0401309718495 Delta-E= -0.030827210039 Rises=F Damp=F + DIIS: error= 6.05D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -76.0401309718495 IErMin= 3 ErrMin= 6.05D-03 + ErrMax= 6.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-03 BMatP= 4.49D-02 + IDIUse=3 WtCom= 9.39D-01 WtEn= 6.05D-02 + Coeff-Com: -0.379D-01 0.966D-01 0.941D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.356D-01 0.907D-01 0.945D+00 + Gap= 0.543 Goal= None Shift= 0.000 + RMSDP=4.82D-04 MaxDP=8.40D-03 DE=-3.08D-02 OVMax= 9.55D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -76.0410401003371 Delta-E= -0.000909128488 Rises=F Damp=F + DIIS: error= 7.11D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -76.0410401003371 IErMin= 4 ErrMin= 7.11D-04 + ErrMax= 7.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.79D-06 BMatP= 1.21D-03 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.11D-03 + Coeff-Com: 0.909D-02-0.461D-01-0.326D+00 0.136D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.902D-02-0.458D-01-0.324D+00 0.136D+01 + Gap= 0.544 Goal= None Shift= 0.000 + RMSDP=1.10D-04 MaxDP=1.22D-03 DE=-9.09D-04 OVMax= 2.13D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -76.0410581496106 Delta-E= -0.000018049273 Rises=F Damp=F + DIIS: error= 1.75D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -76.0410581496106 IErMin= 5 ErrMin= 1.75D-04 + ErrMax= 1.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-07 BMatP= 7.79D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.75D-03 + Coeff-Com: -0.414D-03 0.522D-02 0.332D-01-0.309D+00 0.127D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.413D-03 0.521D-02 0.331D-01-0.308D+00 0.127D+01 + Gap= 0.544 Goal= None Shift= 0.000 + RMSDP=2.53D-05 MaxDP=3.83D-04 DE=-1.80D-05 OVMax= 5.16D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -76.0410590396190 Delta-E= -0.000000890008 Rises=F Damp=F + DIIS: error= 3.23D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -76.0410590396190 IErMin= 6 ErrMin= 3.23D-05 + ErrMax= 3.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 2.98D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.314D-03 0.119D-02 0.867D-02-0.120D-01-0.221D+00 0.122D+01 + Coeff: -0.314D-03 0.119D-02 0.867D-02-0.120D-01-0.221D+00 0.122D+01 + Gap= 0.545 Goal= None Shift= 0.000 + RMSDP=4.11D-06 MaxDP=8.58D-05 DE=-8.90D-07 OVMax= 1.12D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -76.0410590721182 Delta-E= -0.000000032499 Rises=F Damp=F + DIIS: error= 5.28D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -76.0410590721182 IErMin= 7 ErrMin= 5.28D-06 + ErrMax= 5.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-10 BMatP= 1.07D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.125D-03-0.670D-03-0.485D-02 0.221D-01 0.278D-02-0.358D+00 + Coeff-Com: 0.134D+01 + Coeff: 0.125D-03-0.670D-03-0.485D-02 0.221D-01 0.278D-02-0.358D+00 + Coeff: 0.134D+01 + Gap= 0.545 Goal= None Shift= 0.000 + RMSDP=8.42D-07 MaxDP=1.59D-05 DE=-3.25D-08 OVMax= 2.35D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -76.0410590734609 Delta-E= -0.000000001343 Rises=F Damp=F + DIIS: error= 8.36D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -76.0410590734609 IErMin= 8 ErrMin= 8.36D-07 + ErrMax= 8.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-11 BMatP= 5.33D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.246D-04 0.148D-03 0.111D-02-0.621D-02 0.679D-02 0.672D-01 + Coeff-Com: -0.411D+00 0.134D+01 + Coeff: -0.246D-04 0.148D-03 0.111D-02-0.621D-02 0.679D-02 0.672D-01 + Coeff: -0.411D+00 0.134D+01 + Gap= 0.545 Goal= None Shift= 0.000 + RMSDP=1.93D-07 MaxDP=2.53D-06 DE=-1.34D-09 OVMax= 3.60D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -76.0410590734965 Delta-E= -0.000000000036 Rises=F Damp=F + DIIS: error= 9.69D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -76.0410590734965 IErMin= 9 ErrMin= 9.69D-08 + ErrMax= 9.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-13 BMatP= 1.40D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.290D-05-0.195D-04-0.156D-03 0.106D-02-0.174D-02-0.918D-02 + Coeff-Com: 0.789D-01-0.354D+00 0.129D+01 + Coeff: 0.290D-05-0.195D-04-0.156D-03 0.106D-02-0.174D-02-0.918D-02 + Coeff: 0.789D-01-0.354D+00 0.129D+01 + Gap= 0.545 Goal= None Shift= 0.000 + RMSDP=2.61D-08 MaxDP=2.70D-07 DE=-3.56D-11 OVMax= 4.26D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -76.0410590734971 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 2.93D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -76.0410590734971 IErMin=10 ErrMin= 2.93D-08 + ErrMax= 2.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-14 BMatP= 2.63D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.136D-06 0.163D-05 0.182D-04-0.190D-03 0.527D-03 0.683D-03 + Coeff-Com: -0.141D-01 0.802D-01-0.472D+00 0.141D+01 + Coeff: -0.136D-06 0.163D-05 0.182D-04-0.190D-03 0.527D-03 0.683D-03 + Coeff: -0.141D-01 0.802D-01-0.472D+00 0.141D+01 + Gap= 0.545 Goal= None Shift= 0.000 + RMSDP=6.13D-09 MaxDP=5.82D-08 DE=-5.54D-13 OVMax= 1.37D-07 + + SCF Done: E(ROHF) = -76.0410590735 A.U. after 10 cycles + NFock= 10 Conv=0.61D-08 -V/T= 2.0017 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.590924909450D+01 PE=-1.988038654184D+02 EE= 3.770354073308D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Thu Apr 4 18:53:08 2019, MaxMem= 13421772800 cpu: 8.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 6.16D-05 + Largest core mixing into a valence orbital is 1.77D-05 + Largest valence mixing into a core orbital is 6.16D-05 + Largest core mixing into a valence orbital is 1.77D-05 + Range of M.O.s used for correlation: 2 41 + NBasis= 41 NAE= 5 NBE= 5 NFC= 1 NFV= 0 + NROrb= 40 NOA= 4 NOB= 4 NVA= 36 NVB= 36 + Singles contribution to E2= -0.2715489703D-15 + Leave Link 801 at Thu Apr 4 18:53:08 2019, MaxMem= 13421772800 cpu: 3.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 13421573861 + LASXX= 30213 LTotXX= 30213 LenRXX= 63640 + LTotAB= 33427 MaxLAS= 110560 LenRXY= 0 + NonZer= 93853 LenScr= 720896 LnRSAI= 110560 + LnScr1= 720896 LExtra= 0 Total= 1615992 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 4 LenV= 13421573861 + LASXX= 30213 LTotXX= 30213 LenRXX= 57322 + LTotAB= 27109 MaxLAS= 110560 LenRXY= 0 + NonZer= 87535 LenScr= 720896 LnRSAI= 110560 + LnScr1= 720896 LExtra= 0 Total= 1609674 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7758765215D-02 E2= -0.2796493401D-01 + alpha-beta T2 = 0.4389325471D-01 E2= -0.1638911295D+00 + beta-beta T2 = 0.7758765215D-02 E2= -0.2796493401D-01 + ANorm= 0.1029276826D+01 + E2 = -0.2198209976D+00 EUMP2 = -0.76260880071061D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.76041059073D+02 E(PMP2)= -0.76260880071D+02 + Leave Link 804 at Thu Apr 4 18:53:09 2019, MaxMem= 13421772800 cpu: 3.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1195296. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + MP4(R+Q)= 0.71671761D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.4180666D-02 conv= 1.00D-05. + RLE energy= -0.2173548479 + E3= -0.46730450D-02 EROMP3= -0.76265553116D+02 + E4(SDQ)= -0.32639097D-02 ROMP4(SDQ)= -0.76268817026D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.21732687 E(Corr)= -76.258385940 + NORM(A)= 0.10285399D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.7532133D-01 conv= 1.00D-05. + RLE energy= -0.2180495802 + DE(Corr)= -0.22175583 E(CORR)= -76.262814900 Delta=-4.43D-03 + NORM(A)= 0.10286166D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.5164776D-01 conv= 1.00D-05. + RLE energy= -0.2233847521 + DE(Corr)= -0.22247191 E(CORR)= -76.263530988 Delta=-7.16D-04 + NORM(A)= 0.10305731D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 7.3013144D-02 conv= 1.00D-05. + RLE energy= -0.2338750553 + DE(Corr)= -0.22508885 E(CORR)= -76.266147922 Delta=-2.62D-03 + NORM(A)= 0.10380694D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.1229890D-01 conv= 1.00D-05. + RLE energy= -0.2272237874 + DE(Corr)= -0.23125666 E(CORR)= -76.272315735 Delta=-6.17D-03 + NORM(A)= 0.10328920D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 7.2001034D-03 conv= 1.00D-05. + RLE energy= -0.2275562720 + DE(Corr)= -0.22732532 E(CORR)= -76.268384393 Delta= 3.93D-03 + NORM(A)= 0.10331499D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 3.5496513D-04 conv= 1.00D-05. + RLE energy= -0.2275566265 + DE(Corr)= -0.22755889 E(CORR)= -76.268617965 Delta=-2.34D-04 + NORM(A)= 0.10331544D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.1586550D-04 conv= 1.00D-05. + RLE energy= -0.2275574540 + DE(Corr)= -0.22755818 E(CORR)= -76.268617258 Delta= 7.07D-07 + NORM(A)= 0.10331552D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 4.2991703D-05 conv= 1.00D-05. + RLE energy= -0.2275573261 + DE(Corr)= -0.22755712 E(CORR)= -76.268616196 Delta= 1.06D-06 + NORM(A)= 0.10331557D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.3493078D-05 conv= 1.00D-05. + RLE energy= -0.2275572816 + DE(Corr)= -0.22755739 E(CORR)= -76.268616459 Delta=-2.63D-07 + NORM(A)= 0.10331556D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 4.3201024D-06 conv= 1.00D-05. + RLE energy= -0.2275573111 + DE(Corr)= -0.22755729 E(CORR)= -76.268616361 Delta= 9.77D-08 + NORM(A)= 0.10331557D+01 + CI/CC converged in 11 iterations to DelEn= 9.77D-08 Conv= 1.00D-07 ErrA1= 4.32D-06 Conv= 1.00D-05 + Largest amplitude= 3.48D-02 + Time for triples= 1107.51 seconds. + T4(CCSD)= -0.56523843D-02 + T5(CCSD)= 0.40498392D-03 + CCSD(T)= -0.76273863762D+02 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 18:54:04 2019, MaxMem= 13421772800 cpu: 1276.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) + (B1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (A1) + (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) + (A1) (B1) (A1) (A2) (A1) (B2) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -20.57844 -1.35470 -0.71507 -0.58628 -0.50927 + Alpha virt. eigenvalues -- 0.03529 0.05797 0.17399 0.19701 0.22241 + Alpha virt. eigenvalues -- 0.23184 0.28896 0.33202 0.38589 0.40184 + Alpha virt. eigenvalues -- 0.43191 0.53928 0.64716 0.65817 0.80756 + Alpha virt. eigenvalues -- 0.93083 1.10227 1.11667 1.14841 1.30221 + Alpha virt. eigenvalues -- 1.46442 1.48075 1.58305 2.00197 2.00666 + Alpha virt. eigenvalues -- 2.10845 2.35723 2.47457 2.61908 2.71144 + Alpha virt. eigenvalues -- 2.97219 3.67331 3.69019 3.70165 4.01626 + Alpha virt. eigenvalues -- 4.30060 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O + Eigenvalues -- -20.57844 -1.35470 -0.71507 -0.58628 -0.50927 + 1 1 O 1S 0.99719 -0.20880 0.00000 -0.06769 0.00000 + 2 2S 0.01629 0.44838 0.00000 0.15252 0.00000 + 3 3S -0.00723 0.37795 0.00000 0.31863 0.00000 + 4 4S -0.00448 0.05827 0.00000 0.07650 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.62870 + 6 5PY 0.00000 0.00000 0.49949 0.00000 0.00000 + 7 5PZ -0.00164 -0.07826 0.00000 0.54752 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.45032 + 9 6PY 0.00000 0.00000 0.19643 0.00000 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0.38072 0.00000 + 9 6PY 0.33738 0.16869 0.16869 0.00000 + 10 6PZ 0.53593 0.26796 0.26796 0.00000 + 11 7PX 0.06075 0.03038 0.03038 0.00000 + 12 7PY 0.01701 0.00850 0.00850 0.00000 + 13 7PZ 0.03619 0.01810 0.01810 0.00000 + 14 8D 0 0.00130 0.00065 0.00065 0.00000 + 15 8D+1 0.00099 0.00049 0.00049 0.00000 + 16 8D-1 0.00922 0.00461 0.00461 0.00000 + 17 8D+2 0.00116 0.00058 0.00058 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00178 0.00089 0.00089 0.00000 + 20 9D+1 0.00200 0.00100 0.00100 0.00000 + 21 9D-1 -0.01545 -0.00773 -0.00773 0.00000 + 22 9D+2 -0.00476 -0.00238 -0.00238 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.72216 0.36108 0.36108 0.00000 + 25 2S 0.02629 0.01315 0.01315 0.00000 + 26 3S -0.00172 -0.00086 -0.00086 0.00000 + 27 4PX 0.01857 0.00928 0.00928 0.00000 + 28 4PY 0.03792 0.01896 0.01896 0.00000 + 29 4PZ 0.02570 0.01285 0.01285 0.00000 + 30 5PX 0.01599 0.00799 0.00799 0.00000 + 31 5PY -0.00656 -0.00328 -0.00328 0.00000 + 32 5PZ 0.00820 0.00410 0.00410 0.00000 + 33 3 H 1S 0.72216 0.36108 0.36108 0.00000 + 34 2S 0.02629 0.01315 0.01315 0.00000 + 35 3S -0.00172 -0.00086 -0.00086 0.00000 + 36 4PX 0.01857 0.00928 0.00928 0.00000 + 37 4PY 0.03792 0.01896 0.01896 0.00000 + 38 4PZ 0.02570 0.01285 0.01285 0.00000 + 39 5PX 0.01599 0.00799 0.00799 0.00000 + 40 5PY -0.00656 -0.00328 -0.00328 0.00000 + 41 5PZ 0.00820 0.00410 0.00410 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 O 7.636941 0.334986 0.334986 + 2 H 0.334986 0.545033 -0.033476 + 3 H 0.334986 -0.033476 0.545033 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 O 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 O -0.306913 0.000000 + 2 H 0.153457 0.000000 + 3 H 0.153457 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O 0.000000 0.000000 + Electronic spatial extent (au): = 19.5966 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -2.0155 Tot= 2.0155 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -7.5993 YY= -4.3027 ZZ= -6.2424 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -1.5512 YY= 1.7455 ZZ= -0.1943 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2100 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.2943 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.4009 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -6.8257 YYYY= -6.0668 ZZZZ= -7.3556 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -2.4639 XXZZ= -2.4173 YYZZ= -1.8983 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 9.150016517281D+00 E-N=-1.988038656357D+02 KE= 7.590924909450D+01 + Symmetry A1 KE= 6.791247440982D+01 + Symmetry A2 KE= 7.319321258310D-34 + Symmetry B1 KE= 4.445967710365D+00 + Symmetry B2 KE= 3.550806974310D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -20.578439 29.199949 + 2 (A1)--O -1.354704 2.628188 + 3 (B2)--O -0.715073 1.775403 + 4 (A1)--O -0.586282 2.128100 + 5 (B1)--O -0.509270 2.222984 + 6 (A1)--V 0.035287 0.118711 + 7 (B2)--V 0.057973 0.093688 + 8 (A1)--V 0.173993 0.363396 + 9 (B1)--V 0.197007 0.351376 + 10 (A1)--V 0.222405 0.533150 + 11 (B2)--V 0.231836 0.369689 + 12 (B2)--V 0.288961 0.652900 + 13 (A1)--V 0.332023 0.454806 + 14 (A2)--V 0.385895 0.442703 + 15 (A1)--V 0.401845 0.655882 + 16 (B1)--V 0.431909 0.617084 + 17 (B2)--V 0.539281 0.615910 + 18 (A1)--V 0.647163 1.439789 + 19 (B2)--V 0.658170 1.081783 + 20 (B2)--V 0.807558 1.610686 + 21 (A1)--V 0.930835 1.466662 + 22 (B1)--V 1.102268 1.375548 + 23 (A1)--V 1.116673 1.414044 + 24 (A2)--V 1.148413 1.384405 + 25 (A1)--V 1.302212 2.403962 + 26 (B2)--V 1.464419 2.574650 + 27 (B1)--V 1.480746 3.832208 + 28 (A1)--V 1.583050 3.302846 + 29 (B2)--V 2.001973 2.546767 + 30 (A2)--V 2.006656 2.349277 + 31 (B1)--V 2.108453 2.456445 + 32 (A1)--V 2.357233 2.786692 + 33 (B2)--V 2.474567 4.376117 + 34 (A1)--V 2.619075 4.980550 + 35 (B2)--V 2.711442 3.786283 + 36 (A1)--V 2.972192 4.143300 + 37 (B1)--V 3.673314 4.884909 + 38 (A1)--V 3.690192 4.933238 + 39 (A2)--V 3.701647 4.930429 + 40 (A1)--V 4.016263 5.473832 + 41 (B2)--V 4.300598 5.885897 + Total kinetic energy from orbitals= 7.590924909450D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 18:54:04 2019, MaxMem= 13421772800 cpu: 4.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\H2O1\LOOS\04-Apr-2019 + \0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\O\H,1,0.9621024 + 8\H,1,0.96210248,2,103.71685008\\Version=ES64L-G09RevD.01\State=1-A1\H + F=-76.0410591\MP2=-76.2608801\MP3=-76.2655531\PUHF=-76.0410591\PMP2-0= + -76.2608801\MP4SDQ=-76.268817\CCSD=-76.2686164\CCSD(T)=-76.2738638\RMS + D=6.131e-09\PG=C02V [C2(O1),SGV(H2)]\\@ + + + THE WORLD IS NOT A HAMBURGER - YOU CAN'T HAVE IT YOUR WAY. + Job cpu time: 0 days 0 hours 21 minutes 54.1 seconds. + File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 18:54:04 2019. diff --git a/G09/Large_core/Molecules/avdz/H2O2.out b/G09/Large_core/Molecules/avdz/H2O2.out new file mode 100644 index 0000000..a037f7a --- /dev/null +++ b/G09/Large_core/Molecules/avdz/H2O2.out @@ -0,0 +1,3197 @@ + Entering Gaussian System, Link 0=g09 + Input=H2O2.inp + Output=H2O2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-104923.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 104924. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 18:54:04 2019, MaxMem= 13421772800 cpu: 1.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + O + O 1 AA + H 1 AH4 2 H4AA + H 2 AH4 1 H4AA 3 H4AAH8 0 + Variables: + AA 1.44583 + AH4 0.96725 + H4AA 100.44937 + H4AAH8 112.3368 + + NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 + IAtWgt= 16 16 1 1 + AtmWgt= 15.9949146 15.9949146 1.0078250 1.0078250 + NucSpn= 0 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 + AtZNuc= 8.0000000 8.0000000 1.0000000 1.0000000 + Leave Link 101 at Thu Apr 4 18:54:05 2019, MaxMem= 13421772800 cpu: 1.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.445828 + 3 1 0 0.951208 0.000000 -0.175427 + 4 1 0 -0.361507 0.879834 1.621254 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 + 1 O 0.000000 + 2 O 1.445828 0.000000 + 3 H 0.967249 1.879697 0.000000 + 4 H 1.879697 0.967249 2.392779 0.000000 + Stoichiometry H2O2 + Framework group C2[X(H2O2)] + Deg. of freedom 4 + Full point group C2 NOp 2 + Largest Abelian subgroup C2 NOp 2 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.722914 -0.058843 + 2 8 0 0.000000 -0.722914 -0.058843 + 3 1 0 0.790147 0.898341 0.470745 + 4 1 0 -0.790147 -0.898341 0.470745 + --------------------------------------------------------------------- + Rotational constants (GHZ): 302.3931524 26.6052275 25.7805318 + Leave Link 202 at Thu Apr 4 18:54:05 2019, MaxMem= 13421772800 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 64 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 1.366109326451 -0.111197460254 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 1.366109326451 -0.111197460254 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 1.366109326451 -0.111197460254 + 0.3023000000D+00 0.1000000000D+01 + Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 1.366109326451 -0.111197460254 + 0.7896000000D-01 0.1000000000D+01 + Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 1.366109326451 -0.111197460254 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O1 Shell 6 P 1 bf 8 - 10 0.000000000000 1.366109326451 -0.111197460254 + 0.2753000000D+00 0.1000000000D+01 + Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 1.366109326451 -0.111197460254 + 0.6856000000D-01 0.1000000000D+01 + Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 1.366109326451 -0.111197460254 + 0.1185000000D+01 0.1000000000D+01 + Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 1.366109326451 -0.111197460254 + 0.3320000000D+00 0.1000000000D+01 + Atom O2 Shell 10 S 7 bf 24 - 24 0.000000000000 -1.366109326451 -0.111197460254 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O2 Shell 11 S 7 bf 25 - 25 0.000000000000 -1.366109326451 -0.111197460254 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O2 Shell 12 S 1 bf 26 - 26 0.000000000000 -1.366109326451 -0.111197460254 + 0.3023000000D+00 0.1000000000D+01 + Atom O2 Shell 13 S 1 bf 27 - 27 0.000000000000 -1.366109326451 -0.111197460254 + 0.7896000000D-01 0.1000000000D+01 + Atom O2 Shell 14 P 3 bf 28 - 30 0.000000000000 -1.366109326451 -0.111197460254 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O2 Shell 15 P 1 bf 31 - 33 0.000000000000 -1.366109326451 -0.111197460254 + 0.2753000000D+00 0.1000000000D+01 + Atom O2 Shell 16 P 1 bf 34 - 36 0.000000000000 -1.366109326451 -0.111197460254 + 0.6856000000D-01 0.1000000000D+01 + Atom O2 Shell 17 D 1 bf 37 - 41 0.000000000000 -1.366109326451 -0.111197460254 + 0.1185000000D+01 0.1000000000D+01 + Atom O2 Shell 18 D 1 bf 42 - 46 0.000000000000 -1.366109326451 -0.111197460254 + 0.3320000000D+00 0.1000000000D+01 + Atom H3 Shell 19 S 3 bf 47 - 47 1.493160871794 1.697617594760 0.889579682035 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 20 S 1 bf 48 - 48 1.493160871794 1.697617594760 0.889579682035 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 21 S 1 bf 49 - 49 1.493160871794 1.697617594760 0.889579682035 + 0.2974000000D-01 0.1000000000D+01 + Atom H3 Shell 22 P 1 bf 50 - 52 1.493160871794 1.697617594760 0.889579682035 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 23 P 1 bf 53 - 55 1.493160871794 1.697617594760 0.889579682035 + 0.1410000000D+00 0.1000000000D+01 + Atom H4 Shell 24 S 3 bf 56 - 56 -1.493160871794 -1.697617594760 0.889579682035 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 25 S 1 bf 57 - 57 -1.493160871794 -1.697617594760 0.889579682035 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 26 S 1 bf 58 - 58 -1.493160871794 -1.697617594760 0.889579682035 + 0.2974000000D-01 0.1000000000D+01 + Atom H4 Shell 27 P 1 bf 59 - 61 -1.493160871794 -1.697617594760 0.889579682035 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 28 P 1 bf 62 - 64 -1.493160871794 -1.697617594760 0.889579682035 + 0.1410000000D+00 0.1000000000D+01 + There are 34 symmetry adapted cartesian basis functions of A symmetry. + There are 34 symmetry adapted cartesian basis functions of B symmetry. + There are 32 symmetry adapted basis functions of A symmetry. + There are 32 symmetry adapted basis functions of B symmetry. + 64 basis functions, 108 primitive gaussians, 68 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 36.9032276141 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 18:54:05 2019, MaxMem= 13421772800 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 64 RedAO= T EigKep= 8.30D-04 NBF= 32 32 + NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 32 32 + Leave Link 302 at Thu Apr 4 18:54:05 2019, MaxMem= 13421772800 cpu: 3.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 18:54:05 2019, MaxMem= 13421772800 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -150.889754749242 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (B) (A) (A) (B) (A) (B) (A) (A) (B) + Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) + (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) + (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) + (B) (A) (B) (B) (A) (A) (B) (A) (A) (A) (B) (A) + (B) (B) (B) (A) (B) (A) (B) + The electronic state of the initial guess is 1-A. + Leave Link 401 at Thu Apr 4 18:54:05 2019, MaxMem= 13421772800 cpu: 4.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3288018. + IVT= 34658 IEndB= 34658 NGot= 13421772800 MDV= 13419567743 + LenX= 13419567743 LenY= 13419562678 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -150.759065213772 + DIIS: error= 2.86D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -150.759065213772 IErMin= 1 ErrMin= 2.86D-02 + ErrMax= 2.86D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.71D-02 BMatP= 8.71D-02 + IDIUse=3 WtCom= 7.14D-01 WtEn= 2.86D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.515 Goal= None Shift= 0.000 + GapD= 0.515 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=3.25D-03 MaxDP=5.52D-02 OVMax= 5.74D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -150.795173456843 Delta-E= -0.036108243071 Rises=F Damp=F + DIIS: error= 1.14D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -150.795173456843 IErMin= 2 ErrMin= 1.14D-02 + ErrMax= 1.14D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.27D-03 BMatP= 8.71D-02 + IDIUse=3 WtCom= 8.86D-01 WtEn= 1.14D-01 + Coeff-Com: 0.170D+00 0.830D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.150D+00 0.850D+00 + Gap= 0.544 Goal= None Shift= 0.000 + RMSDP=1.28D-03 MaxDP=2.06D-02 DE=-3.61D-02 OVMax= 2.25D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -150.801227782547 Delta-E= -0.006054325704 Rises=F Damp=F + DIIS: error= 2.40D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -150.801227782547 IErMin= 3 ErrMin= 2.40D-03 + ErrMax= 2.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.07D-04 BMatP= 9.27D-03 + IDIUse=3 WtCom= 9.76D-01 WtEn= 2.40D-02 + Coeff-Com: -0.230D-01 0.191D+00 0.832D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.225D-01 0.187D+00 0.836D+00 + Gap= 0.525 Goal= None Shift= 0.000 + RMSDP=2.84D-04 MaxDP=4.99D-03 DE=-6.05D-03 OVMax= 6.39D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -150.801844094069 Delta-E= -0.000616311522 Rises=F Damp=F + DIIS: error= 3.94D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -150.801844094069 IErMin= 4 ErrMin= 3.94D-04 + ErrMax= 3.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.37D-06 BMatP= 8.07D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.94D-03 + Coeff-Com: -0.254D-02-0.246D-01-0.376D-01 0.106D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.253D-02-0.245D-01-0.375D-01 0.106D+01 + Gap= 0.526 Goal= None Shift= 0.000 + RMSDP=6.22D-05 MaxDP=5.82D-04 DE=-6.16D-04 OVMax= 1.25D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -150.801860937796 Delta-E= -0.000016843727 Rises=F Damp=F + DIIS: error= 1.08D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -150.801860937796 IErMin= 5 ErrMin= 1.08D-04 + ErrMax= 1.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.49D-07 BMatP= 9.37D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.08D-03 + Coeff-Com: 0.175D-02-0.805D-02-0.474D-01-0.174D+00 0.123D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.175D-02-0.804D-02-0.474D-01-0.174D+00 0.123D+01 + Gap= 0.526 Goal= None Shift= 0.000 + RMSDP=2.89D-05 MaxDP=3.11D-04 DE=-1.68D-05 OVMax= 6.09D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -150.801863204524 Delta-E= -0.000002266728 Rises=F Damp=F + DIIS: error= 2.18D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -150.801863204524 IErMin= 6 ErrMin= 2.18D-05 + ErrMax= 2.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-08 BMatP= 8.49D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.458D-03 0.351D-02 0.189D-01 0.202D-01-0.473D+00 0.143D+01 + Coeff: -0.458D-03 0.351D-02 0.189D-01 0.202D-01-0.473D+00 0.143D+01 + Gap= 0.526 Goal= None Shift= 0.000 + RMSDP=8.97D-06 MaxDP=8.98D-05 DE=-2.27D-06 OVMax= 2.07D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -150.801863345916 Delta-E= -0.000000141392 Rises=F Damp=F + DIIS: error= 3.93D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -150.801863345916 IErMin= 7 ErrMin= 3.93D-06 + ErrMax= 3.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-09 BMatP= 4.42D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.151D-03-0.126D-02-0.699D-02-0.653D-02 0.181D+00-0.620D+00 + Coeff-Com: 0.145D+01 + Coeff: 0.151D-03-0.126D-02-0.699D-02-0.653D-02 0.181D+00-0.620D+00 + Coeff: 0.145D+01 + Gap= 0.526 Goal= None Shift= 0.000 + RMSDP=1.58D-06 MaxDP=1.77D-05 DE=-1.41D-07 OVMax= 5.16D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -150.801863351836 Delta-E= -0.000000005920 Rises=F Damp=F + DIIS: error= 1.56D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -150.801863351836 IErMin= 8 ErrMin= 1.56D-06 + ErrMax= 1.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-10 BMatP= 1.48D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.360D-04 0.345D-03 0.190D-02 0.381D-03-0.468D-01 0.187D+00 + Coeff-Com: -0.768D+00 0.163D+01 + Coeff: -0.360D-04 0.345D-03 0.190D-02 0.381D-03-0.468D-01 0.187D+00 + Coeff: -0.768D+00 0.163D+01 + Gap= 0.526 Goal= None Shift= 0.000 + RMSDP=7.07D-07 MaxDP=1.01D-05 DE=-5.92D-09 OVMax= 2.97D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -150.801863352932 Delta-E= -0.000000001097 Rises=F Damp=F + DIIS: error= 6.04D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -150.801863352932 IErMin= 9 ErrMin= 6.04D-07 + ErrMax= 6.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-11 BMatP= 2.12D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.240D-05-0.664D-05-0.195D-04 0.110D-02-0.260D-02-0.708D-02 + Coeff-Com: 0.206D+00-0.880D+00 0.168D+01 + Coeff: -0.240D-05-0.664D-05-0.195D-04 0.110D-02-0.260D-02-0.708D-02 + Coeff: 0.206D+00-0.880D+00 0.168D+01 + Gap= 0.526 Goal= None Shift= 0.000 + RMSDP=2.93D-07 MaxDP=4.11D-06 DE=-1.10D-09 OVMax= 1.32D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -150.801863353080 Delta-E= -0.000000000148 Rises=F Damp=F + DIIS: error= 1.28D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -150.801863353080 IErMin=10 ErrMin= 1.28D-07 + ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-12 BMatP= 2.68D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.373D-05-0.292D-04-0.155D-03-0.231D-03 0.419D-02-0.120D-01 + Coeff-Com: -0.921D-02 0.159D+00-0.562D+00 0.142D+01 + Coeff: 0.373D-05-0.292D-04-0.155D-03-0.231D-03 0.419D-02-0.120D-01 + Coeff: -0.921D-02 0.159D+00-0.562D+00 0.142D+01 + Gap= 0.526 Goal= None Shift= 0.000 + RMSDP=6.36D-08 MaxDP=7.42D-07 DE=-1.48D-10 OVMax= 2.60D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -150.801863353085 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 1.12D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -150.801863353085 IErMin=11 ErrMin= 1.12D-08 + ErrMax= 1.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-14 BMatP= 1.19D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.112D-05 0.928D-05 0.498D-04 0.504D-04-0.129D-02 0.401D-02 + Coeff-Com: -0.208D-02-0.286D-01 0.135D+00-0.430D+00 0.132D+01 + Coeff: -0.112D-05 0.928D-05 0.498D-04 0.504D-04-0.129D-02 0.401D-02 + Coeff: -0.208D-02-0.286D-01 0.135D+00-0.430D+00 0.132D+01 + Gap= 0.526 Goal= None Shift= 0.000 + RMSDP=4.67D-09 MaxDP=3.75D-08 DE=-4.86D-12 OVMax= 1.00D-07 + + SCF Done: E(ROHF) = -150.801863353 A.U. after 11 cycles + NFock= 11 Conv=0.47D-08 -V/T= 2.0017 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.505505075469D+02 PE=-4.318877697451D+02 EE= 9.363217123110D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Thu Apr 4 18:54:06 2019, MaxMem= 13421772800 cpu: 12.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 7.08D-05 + Largest core mixing into a valence orbital is 2.42D-05 + Largest valence mixing into a core orbital is 7.08D-05 + Largest core mixing into a valence orbital is 2.42D-05 + Range of M.O.s used for correlation: 3 64 + NBasis= 64 NAE= 9 NBE= 9 NFC= 2 NFV= 0 + NROrb= 62 NOA= 7 NOB= 7 NVA= 55 NVB= 55 + + **** Warning!!: The largest alpha MO coefficient is 0.12465456D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12465456D+02 + + Singles contribution to E2= -0.1031695472D-14 + Leave Link 801 at Thu Apr 4 18:54:06 2019, MaxMem= 13421772800 cpu: 4.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 13421522924 + LASXX= 379789 LTotXX= 379789 LenRXX= 783130 + LTotAB= 403341 MaxLAS= 555520 LenRXY= 0 + NonZer= 1162919 LenScr= 2162688 LnRSAI= 555520 + LnScr1= 1441792 LExtra= 0 Total= 4943130 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 13421522924 + LASXX= 379789 LTotXX= 379789 LenRXX= 697841 + LTotAB= 318052 MaxLAS= 555520 LenRXY= 0 + NonZer= 1077630 LenScr= 2162688 LnRSAI= 555520 + LnScr1= 1441792 LExtra= 0 Total= 4857841 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1521910873D-01 E2= -0.5378840144D-01 + alpha-beta T2 = 0.8675090958D-01 E2= -0.3082856206D+00 + beta-beta T2 = 0.1521910873D-01 E2= -0.5378840144D-01 + ANorm= 0.1056971677D+01 + E2 = -0.4158624235D+00 EUMP2 = -0.15121772577658D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.15080186335D+03 E(PMP2)= -0.15121772578D+03 + Leave Link 804 at Thu Apr 4 18:54:06 2019, MaxMem= 13421772800 cpu: 8.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=3254722. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.12663253D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 8.9089546D-02 conv= 1.00D-05. + RLE energy= -0.4086929894 + E3= -0.53680498D-02 EROMP3= -0.15122309383D+03 + E4(SDQ)= -0.71268543D-02 ROMP4(SDQ)= -0.15123022068D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.40856722 E(Corr)= -151.21043057 + NORM(A)= 0.10545865D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.8506677D-01 conv= 1.00D-05. + RLE energy= -0.4097820090 + DE(Corr)= -0.41365375 E(CORR)= -151.21551710 Delta=-5.09D-03 + NORM(A)= 0.10547083D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.9429526D-01 conv= 1.00D-05. + RLE energy= -0.4185814809 + DE(Corr)= -0.41615264 E(CORR)= -151.21801599 Delta=-2.50D-03 + NORM(A)= 0.10583933D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.3253958D-01 conv= 1.00D-05. + RLE energy= -0.4309287007 + DE(Corr)= -0.42091436 E(CORR)= -151.22277771 Delta=-4.76D-03 + NORM(A)= 0.10677009D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 8.4477082D-02 conv= 1.00D-05. + RLE energy= -0.4276498474 + DE(Corr)= -0.43029319 E(CORR)= -151.23215654 Delta=-9.38D-03 + NORM(A)= 0.10650172D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.0787554D-02 conv= 1.00D-05. + RLE energy= -0.4279504998 + DE(Corr)= -0.42766256 E(CORR)= -151.22952592 Delta= 2.63D-03 + NORM(A)= 0.10653525D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.7663594D-03 conv= 1.00D-05. + RLE energy= -0.4279424753 + DE(Corr)= -0.42794790 E(CORR)= -151.22981126 Delta=-2.85D-04 + NORM(A)= 0.10653628D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 8.7570565D-04 conv= 1.00D-05. + RLE energy= -0.4279490684 + DE(Corr)= -0.42795140 E(CORR)= -151.22981475 Delta=-3.50D-06 + NORM(A)= 0.10653646D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.8447903D-04 conv= 1.00D-05. + RLE energy= -0.4279476542 + DE(Corr)= -0.42794583 E(CORR)= -151.22980919 Delta= 5.57D-06 + NORM(A)= 0.10653658D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.6609052D-04 conv= 1.00D-05. + RLE energy= -0.4279471093 + DE(Corr)= -0.42794760 E(CORR)= -151.22981095 Delta=-1.76D-06 + NORM(A)= 0.10653656D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 9.5092472D-05 conv= 1.00D-05. + RLE energy= -0.4279475811 + DE(Corr)= -0.42794723 E(CORR)= -151.22981059 Delta= 3.63D-07 + NORM(A)= 0.10653661D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.9458658D-05 conv= 1.00D-05. + RLE energy= -0.4279475034 + DE(Corr)= -0.42794751 E(CORR)= -151.22981086 Delta=-2.77D-07 + NORM(A)= 0.10653662D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.3571959D-05 conv= 1.00D-05. + RLE energy= -0.4279476592 + DE(Corr)= -0.42794759 E(CORR)= -151.22981094 Delta=-7.67D-08 + NORM(A)= 0.10653664D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.1364996D-05 conv= 1.00D-05. + RLE energy= -0.4279476478 + DE(Corr)= -0.42794764 E(CORR)= -151.22981099 Delta=-4.92D-08 + NORM(A)= 0.10653665D+01 + Iteration Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.9986102D-06 conv= 1.00D-05. + RLE energy= -0.4279476691 + DE(Corr)= -0.42794766 E(CORR)= -151.22981102 Delta=-2.51D-08 + NORM(A)= 0.10653665D+01 + CI/CC converged in 15 iterations to DelEn=-2.51D-08 Conv= 1.00D-07 ErrA1= 5.00D-06 Conv= 1.00D-05 + Largest amplitude= 4.70D-02 + Time for triples= 1713.68 seconds. + T4(CCSD)= -0.13859851D-01 + T5(CCSD)= 0.83891445D-03 + CCSD(T)= -0.15124283195D+03 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 18:55:43 2019, MaxMem= 13421772800 cpu: 2239.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) + Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) + (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) + (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) + (B) (A) (B) (B) (A) (A) (B) (A) (A) (A) (B) (B) + (A) (B) (B) (A) (B) (A) (B) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -20.64219 -20.64190 -1.48337 -1.21884 -0.71810 + Alpha occ. eigenvalues -- -0.71289 -0.61289 -0.51890 -0.48737 + Alpha virt. eigenvalues -- 0.03910 0.04969 0.13461 0.16843 0.19970 + Alpha virt. eigenvalues -- 0.21350 0.23176 0.23398 0.24249 0.28277 + Alpha virt. eigenvalues -- 0.31411 0.35351 0.42122 0.42581 0.45451 + Alpha virt. eigenvalues -- 0.48206 0.49984 0.63197 0.65313 0.84366 + Alpha virt. eigenvalues -- 0.88727 1.05592 1.06415 1.07079 1.14629 + Alpha virt. eigenvalues -- 1.17966 1.23961 1.28590 1.31299 1.43133 + Alpha virt. eigenvalues -- 1.44607 1.51778 1.53919 1.69031 1.77161 + Alpha virt. eigenvalues -- 2.05344 2.07621 2.12956 2.19645 2.29050 + Alpha virt. eigenvalues -- 2.40375 2.54850 2.71155 2.85693 3.38471 + Alpha virt. eigenvalues -- 3.52975 3.54633 3.64119 3.66413 3.66944 + Alpha virt. eigenvalues -- 3.78370 3.79017 4.06885 4.12533 4.32546 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -20.64219 -20.64190 -1.48337 -1.21884 -0.71810 + 1 1 O 1S 0.70514 0.70530 -0.14943 -0.15127 0.01508 + 2 2S 0.01130 0.01224 0.31544 0.32573 -0.02912 + 3 3S -0.00435 -0.00988 0.29018 0.37298 -0.08833 + 4 4S -0.00234 -0.00315 0.04240 0.04937 0.00773 + 5 5PX 0.00077 0.00070 0.02835 0.06562 0.15452 + 6 5PY -0.00092 -0.00068 -0.07175 0.07809 0.20078 + 7 5PZ 0.00060 0.00054 0.02420 0.03741 0.29853 + 8 6PX -0.00094 -0.00028 -0.01276 -0.00578 0.05125 + 9 6PY 0.00036 0.00688 -0.04285 -0.02787 0.11179 + 10 6PZ -0.00070 -0.00045 0.00107 -0.00886 0.15984 + 11 7PX -0.00053 -0.00008 0.00922 0.00260 0.01779 + 12 7PY -0.00006 0.00065 -0.00255 -0.00536 -0.00070 + 13 7PZ -0.00038 0.00004 0.00798 0.00270 0.01562 + 14 8D 0 0.00005 0.00009 -0.00651 0.00243 0.00891 + 15 8D+1 0.00001 0.00004 0.00435 0.00636 0.01129 + 16 8D-1 -0.00002 -0.00001 -0.00051 0.00192 -0.00484 + 17 8D+2 0.00012 0.00019 -0.00802 0.00959 0.01845 + 18 8D-2 0.00001 -0.00002 0.00035 0.00099 0.00506 + 19 9D 0 0.00017 0.00122 -0.00492 -0.00708 0.01116 + 20 9D+1 -0.00006 -0.00013 -0.01491 -0.01486 -0.00681 + 21 9D-1 0.00003 0.00027 -0.00633 -0.00080 -0.00452 + 22 9D+2 0.00016 0.00204 -0.01606 -0.02597 0.00230 + 23 9D-2 0.00007 0.00012 -0.00295 -0.00486 0.00405 + 24 2 O 1S 0.70514 -0.70530 -0.14943 0.15127 0.01508 + 25 2S 0.01130 -0.01224 0.31544 -0.32573 -0.02912 + 26 3S -0.00435 0.00988 0.29018 -0.37298 -0.08833 + 27 4S -0.00234 0.00315 0.04240 -0.04937 0.00773 + 28 5PX -0.00077 0.00070 -0.02835 0.06562 -0.15452 + 29 5PY 0.00092 -0.00068 0.07175 0.07809 -0.20078 + 30 5PZ 0.00060 -0.00054 0.02420 -0.03741 0.29853 + 31 6PX 0.00094 -0.00028 0.01276 -0.00578 -0.05125 + 32 6PY -0.00036 0.00688 0.04285 -0.02787 -0.11179 + 33 6PZ -0.00070 0.00045 0.00107 0.00886 0.15984 + 34 7PX 0.00053 -0.00008 -0.00922 0.00260 -0.01779 + 35 7PY 0.00006 0.00065 0.00255 -0.00536 0.00070 + 36 7PZ -0.00038 -0.00004 0.00798 -0.00270 0.01562 + 37 8D 0 0.00005 -0.00009 -0.00651 -0.00243 0.00891 + 38 8D+1 -0.00001 0.00004 -0.00435 0.00636 -0.01129 + 39 8D-1 0.00002 -0.00001 0.00051 0.00192 0.00484 + 40 8D+2 0.00012 -0.00019 -0.00802 -0.00959 0.01845 + 41 8D-2 0.00001 0.00002 0.00035 -0.00099 0.00506 + 42 9D 0 0.00017 -0.00122 -0.00492 0.00708 0.01116 + 43 9D+1 0.00006 -0.00013 0.01491 -0.01486 0.00681 + 44 9D-1 -0.00003 0.00027 0.00633 -0.00080 0.00452 + 45 9D+2 0.00016 -0.00204 -0.01606 0.02597 0.00230 + 46 9D-2 0.00007 -0.00012 -0.00295 0.00486 0.00405 + 47 3 H 1S 0.00018 0.00013 0.13362 0.19697 0.26028 + 48 2S 0.00398 0.00034 -0.05246 0.00350 0.02377 + 49 3S 0.00027 0.00014 -0.00309 -0.00130 0.00001 + 50 4PX 0.00024 0.00026 -0.02153 -0.02968 -0.03018 + 51 4PY -0.00005 -0.00021 -0.00402 -0.00386 -0.00273 + 52 4PZ 0.00015 0.00021 -0.01390 -0.02006 -0.01375 + 53 5PX -0.00132 -0.00010 0.01347 -0.00122 0.00291 + 54 5PY -0.00049 -0.00012 0.01198 0.00114 0.00315 + 55 5PZ -0.00089 -0.00010 0.00855 -0.00030 0.00237 + 56 4 H 1S 0.00018 -0.00013 0.13362 -0.19697 0.26028 + 57 2S 0.00398 -0.00034 -0.05246 -0.00350 0.02377 + 58 3S 0.00027 -0.00014 -0.00309 0.00130 0.00001 + 59 4PX -0.00024 0.00026 0.02153 -0.02968 0.03018 + 60 4PY 0.00005 -0.00021 0.00402 -0.00386 0.00273 + 61 4PZ 0.00015 -0.00021 -0.01390 0.02006 -0.01375 + 62 5PX 0.00132 -0.00010 -0.01347 -0.00122 -0.00291 + 63 5PY 0.00049 -0.00012 -0.01198 0.00114 -0.00315 + 64 5PZ -0.00089 0.00010 0.00855 0.00030 0.00237 + 6 7 8 9 10 + O O O O V + Eigenvalues -- -0.71289 -0.61289 -0.51890 -0.48737 0.03910 + 1 1 O 1S 0.04872 -0.02800 0.02992 0.01831 -0.01776 + 2 2S -0.11045 0.07499 -0.07084 -0.04133 0.04119 + 3 3S -0.19758 0.10438 -0.14960 -0.09305 0.11792 + 4 4S -0.03068 0.00453 -0.05549 -0.05276 0.98321 + 5 5PX 0.37146 0.07769 0.39397 -0.12715 0.02928 + 6 5PY -0.04217 0.33330 -0.17917 -0.01558 0.03471 + 7 5PZ 0.06898 -0.26549 -0.13912 0.45734 0.02661 + 8 6PX 0.20569 0.04222 0.25566 -0.11297 0.07224 + 9 6PY -0.02420 0.22403 -0.12964 -0.01778 0.03325 + 10 6PZ 0.01868 -0.18144 -0.11433 0.31658 0.07145 + 11 7PX 0.02083 0.00715 0.03869 -0.02014 0.17143 + 12 7PY 0.00321 0.02738 -0.02019 0.00055 0.09093 + 13 7PZ 0.00405 -0.02179 -0.01571 0.05835 0.11185 + 14 8D 0 -0.00300 0.00480 -0.00930 0.00617 0.00026 + 15 8D+1 0.00948 -0.00214 0.00553 0.00798 0.00184 + 16 8D-1 0.00090 0.01074 0.00277 0.00378 -0.00021 + 17 8D+2 0.00706 0.01713 0.00117 -0.00055 0.00040 + 18 8D-2 -0.00958 0.00493 0.00160 0.00411 -0.00039 + 19 9D 0 -0.00004 0.00408 -0.01086 0.00998 -0.00406 + 20 9D+1 -0.00073 -0.00299 -0.00586 -0.00101 0.00259 + 21 9D-1 -0.00064 0.01395 -0.00201 -0.00021 0.00022 + 22 9D+2 -0.00037 0.01668 -0.00678 -0.00812 -0.00050 + 23 9D-2 -0.01357 0.01132 -0.00674 0.00238 0.01184 + 24 2 O 1S -0.04872 -0.02800 0.02992 -0.01831 -0.01776 + 25 2S 0.11045 0.07499 -0.07084 0.04133 0.04119 + 26 3S 0.19758 0.10438 -0.14960 0.09305 0.11792 + 27 4S 0.03068 0.00453 -0.05549 0.05276 0.98321 + 28 5PX 0.37146 -0.07769 -0.39397 -0.12715 -0.02928 + 29 5PY -0.04217 -0.33330 0.17917 -0.01558 -0.03471 + 30 5PZ -0.06898 -0.26549 -0.13912 -0.45734 0.02661 + 31 6PX 0.20569 -0.04222 -0.25566 -0.11297 -0.07224 + 32 6PY -0.02420 -0.22403 0.12964 -0.01778 -0.03325 + 33 6PZ -0.01868 -0.18144 -0.11433 -0.31658 0.07145 + 34 7PX 0.02083 -0.00715 -0.03869 -0.02014 -0.17143 + 35 7PY 0.00321 -0.02738 0.02019 0.00055 -0.09093 + 36 7PZ -0.00405 -0.02179 -0.01571 -0.05835 0.11185 + 37 8D 0 0.00300 0.00480 -0.00930 -0.00617 0.00026 + 38 8D+1 0.00948 0.00214 -0.00553 0.00798 -0.00184 + 39 8D-1 0.00090 -0.01074 -0.00277 0.00378 0.00021 + 40 8D+2 -0.00706 0.01713 0.00117 0.00055 0.00040 + 41 8D-2 0.00958 0.00493 0.00160 -0.00411 -0.00039 + 42 9D 0 0.00004 0.00408 -0.01086 -0.00998 -0.00406 + 43 9D+1 -0.00073 0.00299 0.00586 -0.00101 -0.00259 + 44 9D-1 -0.00064 -0.01395 0.00201 -0.00021 -0.00022 + 45 9D+2 0.00037 0.01668 -0.00678 0.00812 -0.00050 + 46 9D-2 0.01357 0.01132 -0.00674 -0.00238 0.01184 + 47 3 H 1S 0.21591 0.03093 0.15548 0.11820 -0.01709 + 48 2S 0.00854 0.03527 0.04753 0.05722 -0.53625 + 49 3S -0.00636 0.00288 0.00463 0.00738 -0.94964 + 50 4PX -0.01746 -0.00029 -0.00580 -0.02064 -0.00383 + 51 4PY -0.00885 0.00665 -0.00729 -0.00292 -0.00013 + 52 4PZ -0.01853 -0.01244 -0.01960 0.00773 -0.00275 + 53 5PX 0.01239 -0.00447 0.00857 -0.00731 0.12418 + 54 5PY 0.00705 -0.01035 0.00648 0.00107 0.03714 + 55 5PZ 0.00927 -0.00601 -0.00182 0.00652 0.07994 + 56 4 H 1S -0.21591 0.03093 0.15548 -0.11820 -0.01709 + 57 2S -0.00854 0.03527 0.04753 -0.05722 -0.53625 + 58 3S 0.00636 0.00288 0.00463 -0.00738 -0.94964 + 59 4PX -0.01746 0.00029 0.00580 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-0.249016 0.000000 + 2 O -0.249016 0.000000 + 3 H 0.249016 0.000000 + 4 H 0.249016 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O 0.000000 0.000000 + 2 O 0.000000 0.000000 + Electronic spatial extent (au): = 66.1718 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 1.9021 Tot= 1.9021 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -9.5872 YY= -11.3886 ZZ= -11.7198 + XY= 3.0724 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.3114 YY= -0.4901 ZZ= -0.8213 + XY= 3.0724 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2084 XYY= 0.0000 + XXY= 0.0000 XXZ= 1.5960 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 2.0462 XYZ= 1.8198 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -10.2185 YYYY= -45.1419 ZZZZ= -11.0492 XXXY= 0.4899 + XXXZ= 0.0000 YYYX= 1.3652 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -8.4311 XXZZ= -3.1783 YYZZ= -10.0034 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.1672 + N-N= 3.690322761405D+01 E-N=-4.318877699336D+02 KE= 1.505505075469D+02 + Symmetry A KE= 7.703776292476D+01 + Symmetry B KE= 7.351274462215D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -20.642194 29.203207 + 2 O -20.641905 29.207300 + 3 O -1.483371 2.603325 + 4 O -1.218840 2.923267 + 5 O -0.718100 1.972701 + 6 O -0.712895 2.057877 + 7 O -0.612887 2.257886 + 8 O -0.518903 2.481762 + 9 O -0.487366 2.567929 + 10 V 0.039105 0.126275 + 11 V 0.049689 0.134101 + 12 V 0.134608 0.497819 + 13 V 0.168430 0.340511 + 14 V 0.199700 0.759777 + 15 V 0.213496 0.378644 + 16 V 0.231759 0.452484 + 17 V 0.233977 0.341866 + 18 V 0.242489 0.401963 + 19 V 0.282765 0.878096 + 20 V 0.314113 2.186117 + 21 V 0.353510 0.516473 + 22 V 0.421220 0.664550 + 23 V 0.425814 0.697852 + 24 V 0.454511 0.560055 + 25 V 0.482055 0.816531 + 26 V 0.499845 0.714477 + 27 V 0.631968 1.351207 + 28 V 0.653126 1.415276 + 29 V 0.843659 1.427381 + 30 V 0.887267 1.501193 + 31 V 1.055915 1.377145 + 32 V 1.064152 1.440381 + 33 V 1.070786 1.486255 + 34 V 1.146295 1.746692 + 35 V 1.179661 1.729415 + 36 V 1.239609 1.923182 + 37 V 1.285904 2.392247 + 38 V 1.312987 2.355828 + 39 V 1.431329 3.092436 + 40 V 1.446072 3.108490 + 41 V 1.517783 2.759940 + 42 V 1.539192 3.157636 + 43 V 1.690307 3.234939 + 44 V 1.771615 3.507578 + 45 V 2.053440 2.496735 + 46 V 2.076209 2.440795 + 47 V 2.129560 3.288970 + 48 V 2.196450 3.075371 + 49 V 2.290496 3.525716 + 50 V 2.403747 4.354047 + 51 V 2.548499 4.845135 + 52 V 2.711548 4.159603 + 53 V 2.856933 3.981874 + 54 V 3.384714 4.583087 + 55 V 3.529749 4.737020 + 56 V 3.546332 4.903394 + 57 V 3.641187 4.988530 + 58 V 3.664134 4.912145 + 59 V 3.669437 4.926795 + 60 V 3.783703 5.096224 + 61 V 3.790172 5.115396 + 62 V 4.068854 5.465250 + 63 V 4.125329 5.642040 + 64 V 4.325457 5.864861 + Total kinetic energy from orbitals= 1.505505075469D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + 2 O(17) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 18:55:43 2019, MaxMem= 13421772800 cpu: 4.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\H2O2\LOOS\04-Apr-2019 + \0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\O\O,1,1.4458278 + 4\H,1,0.9672488,2,100.44937014\H,2,0.9672488,1,100.44937014,3,112.3367 + 9746,0\\Version=ES64L-G09RevD.01\State=1-A\HF=-150.8018634\MP2=-151.21 + 77258\MP3=-151.2230938\PUHF=-150.8018634\PMP2-0=-151.2177258\MP4SDQ=-1 + 51.2302207\CCSD=-151.229811\CCSD(T)=-151.242832\RMSD=4.668e-09\PG=C02 + [X(H2O2)]\\@ + + + MICHAEL FARADAY, ASKED BY A POLITICIAN WHAT GOOD + HIS ELECTRICAL DISCOVERIES WERE, REPLIED + "AT PRESENT I DO NOT KNOW, BUT ONE DAY YOU WILL BE + ABLE TO TAX THEM." + Job cpu time: 0 days 0 hours 38 minutes 5.0 seconds. + File lengths (MBytes): RWF= 120 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 18:55:44 2019. diff --git a/G09/Large_core/Molecules/avdz/H2S.out b/G09/Large_core/Molecules/avdz/H2S.out new file mode 100644 index 0000000..d4d62c4 --- /dev/null +++ b/G09/Large_core/Molecules/avdz/H2S.out @@ -0,0 +1,1979 @@ + Entering Gaussian System, Link 0=g09 + Input=H2S.inp + Output=H2S.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-105229.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 105230. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 18:55:44 2019, MaxMem= 13421772800 cpu: 1.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + S + X 1 1. + H 1 R 2 A + H 1 R 2 A 3 180. 0 + Variables: + R 1.34532 + A 46.20926 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 32 1 1 + AtmWgt= 31.9720718 1.0078250 1.0078250 + NucSpn= 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 + AtZNuc= 16.0000000 1.0000000 1.0000000 + Leave Link 101 at Thu Apr 4 18:55:44 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 0.000000 0.000000 0.000000 + 2 1 0 0.971148 0.000000 0.930996 + 3 1 0 -0.971148 0.000000 0.930996 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 S 0.000000 + 2 H 1.345318 0.000000 + 3 H 1.345318 1.942295 0.000000 + Stoichiometry H2S + Framework group C2V[C2(S),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 0.000000 0.000000 0.103444 + 2 1 0 0.000000 0.971148 -0.827552 + 3 1 0 0.000000 -0.971148 -0.827552 + --------------------------------------------------------------------- + Rotational constants (GHZ): 307.5089473 265.8468824 142.5821291 + Leave Link 202 at Thu Apr 4 18:55:44 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 67 were deleted. + AO basis set (Overlap normalization): + Atom S1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.195480818068 + 0.1108000000D+06 0.2473264502D-03 + 0.1661000000D+05 0.1917849609D-02 + 0.3781000000D+04 0.9949164926D-02 + 0.1071000000D+04 0.4024606574D-01 + 0.3498000000D+03 0.1284272288D+00 + 0.1263000000D+03 0.3030281224D+00 + 0.4926000000D+02 0.4205361301D+00 + 0.2016000000D+02 0.2302228118D+00 + 0.5720000000D+01 0.2021310901D-01 + Atom S1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.195480818068 + 0.3781000000D+04 -0.5704258203D-04 + 0.1071000000D+04 -0.1860388020D-03 + 0.3498000000D+03 -0.3427009259D-02 + 0.1263000000D+03 -0.1562304640D-01 + 0.4926000000D+02 -0.8130386109D-01 + 0.2016000000D+02 -0.5831059483D-01 + 0.5720000000D+01 0.5046764331D+00 + 0.2182000000D+01 0.5994579212D+00 + Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.195480818068 + 0.3781000000D+04 -0.7060308248D-05 + 0.1071000000D+04 0.2628275250D-04 + 0.1263000000D+03 0.1430252033D-02 + 0.4926000000D+02 0.4150870042D-02 + 0.2016000000D+02 0.1071433285D-01 + 0.5720000000D+01 -0.1137041117D+00 + 0.2182000000D+01 -0.4134807352D+00 + 0.4327000000D+00 0.1219112878D+01 + Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.195480818068 + 0.1570000000D+00 0.1000000000D+01 + Atom S1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.195480818068 + 0.5070000000D-01 0.1000000000D+01 + Atom S1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.195480818068 + 0.3997000000D+03 0.4492098529D-02 + 0.9419000000D+02 0.3429423432D-01 + 0.2975000000D+02 0.1448173162D+00 + 0.1077000000D+02 0.3552755390D+00 + 0.4119000000D+01 0.4613191954D+00 + 0.1625000000D+01 0.2056299248D+00 + Atom S1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.195480818068 + 0.9419000000D+02 0.3591120971D-03 + 0.2975000000D+02 -0.2649934096D-02 + 0.1077000000D+02 -0.2500977796D-02 + 0.4119000000D+01 -0.4704960514D-01 + 0.1625000000D+01 0.1371651777D+00 + 0.4726000000D+00 0.9235408885D+00 + Atom S1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.195480818068 + 0.1407000000D+00 0.1000000000D+01 + Atom S1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.195480818068 + 0.3990000000D-01 0.1000000000D+01 + Atom S1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.195480818068 + 0.4790000000D+00 0.1000000000D+01 + Atom S1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.195480818068 + 0.1520000000D+00 0.1000000000D+01 + Atom H2 Shell 12 S 3 bf 28 - 28 0.000000000000 1.835203005100 -1.563846544547 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 13 S 1 bf 29 - 29 0.000000000000 1.835203005100 -1.563846544547 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 14 S 1 bf 30 - 30 0.000000000000 1.835203005100 -1.563846544547 + 0.2974000000D-01 0.1000000000D+01 + Atom H2 Shell 15 P 1 bf 31 - 33 0.000000000000 1.835203005100 -1.563846544547 + 0.7270000000D+00 0.1000000000D+01 + Atom H2 Shell 16 P 1 bf 34 - 36 0.000000000000 1.835203005100 -1.563846544547 + 0.1410000000D+00 0.1000000000D+01 + Atom H3 Shell 17 S 3 bf 37 - 37 0.000000000000 -1.835203005100 -1.563846544547 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 18 S 1 bf 38 - 38 0.000000000000 -1.835203005100 -1.563846544547 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 19 S 1 bf 39 - 39 0.000000000000 -1.835203005100 -1.563846544547 + 0.2974000000D-01 0.1000000000D+01 + Atom H3 Shell 20 P 1 bf 40 - 42 0.000000000000 -1.835203005100 -1.563846544547 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 21 P 1 bf 43 - 45 0.000000000000 -1.835203005100 -1.563846544547 + 0.1410000000D+00 0.1000000000D+01 + There are 22 symmetry adapted cartesian basis functions of A1 symmetry. + There are 4 symmetry adapted cartesian basis functions of A2 symmetry. + There are 8 symmetry adapted cartesian basis functions of B1 symmetry. + There are 13 symmetry adapted cartesian basis functions of B2 symmetry. + There are 20 symmetry adapted basis functions of A1 symmetry. + There are 4 symmetry adapted basis functions of A2 symmetry. + There are 8 symmetry adapted basis functions of B1 symmetry. + There are 13 symmetry adapted basis functions of B2 symmetry. + 45 basis functions, 103 primitive gaussians, 47 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 12.8595610991 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 18:55:44 2019, MaxMem= 13421772800 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 45 RedAO= T EigKep= 1.09D-03 NBF= 20 4 8 13 + NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 8 13 + Leave Link 302 at Thu Apr 4 18:55:44 2019, MaxMem= 13421772800 cpu: 3.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 18:55:44 2019, MaxMem= 13421772800 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.97D-02 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -398.348007930514 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A2) + (B1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) + (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) + (A2) (B2) (B1) (A1) (A1) (B2) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Thu Apr 4 18:55:44 2019, MaxMem= 13421772800 cpu: 3.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1419662. + IVT= 26779 IEndB= 26779 NGot= 13421772800 MDV= 13421457157 + LenX= 13421457157 LenY= 13421454507 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1035 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -398.680813141523 + DIIS: error= 3.23D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -398.680813141523 IErMin= 1 ErrMin= 3.23D-02 + ErrMax= 3.23D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-02 BMatP= 3.83D-02 + IDIUse=3 WtCom= 6.77D-01 WtEn= 3.23D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.445 Goal= None Shift= 0.000 + GapD= 0.445 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=4.44D-03 MaxDP=5.99D-02 OVMax= 3.79D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -398.697306555487 Delta-E= -0.016493413964 Rises=F Damp=F + DIIS: error= 2.74D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -398.697306555487 IErMin= 2 ErrMin= 2.74D-03 + ErrMax= 2.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-04 BMatP= 3.83D-02 + IDIUse=3 WtCom= 9.73D-01 WtEn= 2.74D-02 + Coeff-Com: -0.223D-01 0.102D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.217D-01 0.102D+01 + Gap= 0.426 Goal= None Shift= 0.000 + RMSDP=8.94D-04 MaxDP=1.96D-02 DE=-1.65D-02 OVMax= 1.13D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -398.697971840692 Delta-E= -0.000665285205 Rises=F Damp=F + DIIS: error= 1.46D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -398.697971840692 IErMin= 3 ErrMin= 1.46D-03 + ErrMax= 1.46D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-05 BMatP= 5.64D-04 + IDIUse=3 WtCom= 9.85D-01 WtEn= 1.46D-02 + Coeff-Com: -0.788D-02 0.168D+00 0.840D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.777D-02 0.165D+00 0.842D+00 + Gap= 0.419 Goal= None Shift= 0.000 + RMSDP=1.81D-04 MaxDP=2.71D-03 DE=-6.65D-04 OVMax= 4.11D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -398.698050067642 Delta-E= -0.000078226950 Rises=F Damp=F + DIIS: error= 5.05D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -398.698050067642 IErMin= 4 ErrMin= 5.05D-04 + ErrMax= 5.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-06 BMatP= 4.97D-05 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.05D-03 + Coeff-Com: 0.203D-02-0.105D+00-0.244D+00 0.135D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.202D-02-0.104D+00-0.243D+00 0.135D+01 + Gap= 0.419 Goal= None Shift= 0.000 + RMSDP=8.34D-05 MaxDP=5.99D-04 DE=-7.82D-05 OVMax= 2.00D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -398.698063611079 Delta-E= -0.000013543436 Rises=F Damp=F + DIIS: error= 9.57D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -398.698063611079 IErMin= 5 ErrMin= 9.57D-05 + ErrMax= 9.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-07 BMatP= 3.97D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.232D-03 0.350D-02-0.343D-02-0.150D+00 0.115D+01 + Coeff: 0.232D-03 0.350D-02-0.343D-02-0.150D+00 0.115D+01 + Gap= 0.419 Goal= None Shift= 0.000 + RMSDP=1.81D-05 MaxDP=1.90D-04 DE=-1.35D-05 OVMax= 4.24D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -398.698064041579 Delta-E= -0.000000430501 Rises=F Damp=F + DIIS: error= 2.29D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -398.698064041579 IErMin= 6 ErrMin= 2.29D-05 + ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-09 BMatP= 1.17D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.118D-03 0.587D-02 0.172D-01-0.705D-01-0.112D+00 0.116D+01 + Coeff: -0.118D-03 0.587D-02 0.172D-01-0.705D-01-0.112D+00 0.116D+01 + Gap= 0.419 Goal= None Shift= 0.000 + RMSDP=3.94D-06 MaxDP=4.10D-05 DE=-4.31D-07 OVMax= 9.39D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -398.698064062862 Delta-E= -0.000000021282 Rises=F Damp=F + DIIS: error= 2.31D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -398.698064062862 IErMin= 7 ErrMin= 2.31D-06 + ErrMax= 2.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-10 BMatP= 6.66D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.116D-04-0.117D-02-0.298D-02 0.182D-01-0.246D-01-0.185D+00 + Coeff-Com: 0.120D+01 + Coeff: 0.116D-04-0.117D-02-0.298D-02 0.182D-01-0.246D-01-0.185D+00 + Coeff: 0.120D+01 + Gap= 0.419 Goal= None Shift= 0.000 + RMSDP=6.44D-07 MaxDP=8.62D-06 DE=-2.13D-08 OVMax= 1.53D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -398.698064063467 Delta-E= -0.000000000605 Rises=F Damp=F + DIIS: error= 5.33D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -398.698064063467 IErMin= 8 ErrMin= 5.33D-07 + ErrMax= 5.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-12 BMatP= 1.76D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.233D-05 0.339D-03 0.720D-03-0.551D-02 0.123D-01 0.492D-01 + Coeff-Com: -0.502D+00 0.145D+01 + Coeff: -0.233D-05 0.339D-03 0.720D-03-0.551D-02 0.123D-01 0.492D-01 + Coeff: -0.502D+00 0.145D+01 + Gap= 0.419 Goal= None Shift= 0.000 + RMSDP=1.51D-07 MaxDP=2.15D-06 DE=-6.05D-10 OVMax= 3.88D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -398.698064063498 Delta-E= -0.000000000030 Rises=F Damp=F + DIIS: error= 7.21D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -398.698064063498 IErMin= 9 ErrMin= 7.21D-08 + ErrMax= 7.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-13 BMatP= 8.09D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.200D-06-0.402D-04-0.740D-04 0.684D-03-0.204D-02-0.546D-02 + Coeff-Com: 0.769D-01-0.332D+00 0.126D+01 + Coeff: 0.200D-06-0.402D-04-0.740D-04 0.684D-03-0.204D-02-0.546D-02 + Coeff: 0.769D-01-0.332D+00 0.126D+01 + Gap= 0.419 Goal= None Shift= 0.000 + RMSDP=2.67D-08 MaxDP=2.36D-07 DE=-3.05D-11 OVMax= 5.18D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -398.698064063500 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 8.65D-09 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -398.698064063500 IErMin=10 ErrMin= 8.65D-09 + ErrMax= 8.65D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-15 BMatP= 1.33D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.322D-07 0.850D-05 0.155D-04-0.151D-03 0.484D-03 0.120D-02 + Coeff-Com: -0.179D-01 0.825D-01-0.366D+00 0.130D+01 + Coeff: -0.322D-07 0.850D-05 0.155D-04-0.151D-03 0.484D-03 0.120D-02 + Coeff: -0.179D-01 0.825D-01-0.366D+00 0.130D+01 + Gap= 0.419 Goal= None Shift= 0.000 + RMSDP=2.56D-09 MaxDP=2.37D-08 DE=-2.16D-12 OVMax= 4.68D-08 + + SCF Done: E(ROHF) = -398.698064063 A.U. after 10 cycles + NFock= 10 Conv=0.26D-08 -V/T= 2.0002 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 3.986107514172D+02 PE=-9.749965739822D+02 EE= 1.648281974025D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Thu Apr 4 18:55:45 2019, MaxMem= 13421772800 cpu: 9.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.97D-02 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.32D-04 + Largest core mixing into a valence orbital is 1.47D-04 + Largest valence mixing into a core orbital is 3.32D-04 + Largest core mixing into a valence orbital is 1.47D-04 + Range of M.O.s used for correlation: 6 45 + NBasis= 45 NAE= 9 NBE= 9 NFC= 5 NFV= 0 + NROrb= 40 NOA= 4 NOB= 4 NVA= 36 NVB= 36 + + **** Warning!!: The largest alpha MO coefficient is 0.13309734D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.13309734D+02 + + Singles contribution to E2= -0.1446554297D-15 + Leave Link 801 at Thu Apr 4 18:55:45 2019, MaxMem= 13421772800 cpu: 4.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 13421556158 + LASXX= 30213 LTotXX= 30213 LenRXX= 63640 + LTotAB= 33427 MaxLAS= 134400 LenRXY= 0 + NonZer= 93853 LenScr= 720896 LnRSAI= 134400 + LnScr1= 720896 LExtra= 0 Total= 1639832 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 4 LenV= 13421556158 + LASXX= 30213 LTotXX= 30213 LenRXX= 57322 + LTotAB= 27109 MaxLAS= 134400 LenRXY= 0 + NonZer= 87535 LenScr= 720896 LnRSAI= 134400 + LnScr1= 720896 LExtra= 0 Total= 1633514 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7954069180D-02 E2= -0.1695051346D-01 + alpha-beta T2 = 0.5248791932D-01 E2= -0.1212353698D+00 + beta-beta T2 = 0.7954069180D-02 E2= -0.1695051346D-01 + ANorm= 0.1033632458D+01 + E2 = -0.1551363967D+00 EUMP2 = -0.39885320046018D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.39869806406D+03 E(PMP2)= -0.39885320046D+03 + Leave Link 804 at Thu Apr 4 18:55:45 2019, MaxMem= 13421772800 cpu: 4.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1360839. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1035 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + MP4(R+Q)= 0.24638931D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 3.6206660D-02 conv= 1.00D-05. + RLE energy= -0.1513955690 + E3= -0.20805672D-01 EROMP3= -0.39887400613D+03 + E4(SDQ)= -0.17525051D-02 ROMP4(SDQ)= -0.39887575864D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.15130314 E(Corr)= -398.84936720 + NORM(A)= 0.10318364D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.0118405D-01 conv= 1.00D-05. + RLE energy= -0.1576747970 + DE(Corr)= -0.17177410 E(CORR)= -398.86983817 Delta=-2.05D-02 + NORM(A)= 0.10345675D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.5539069D-01 conv= 1.00D-05. + RLE energy= -0.1650012385 + DE(Corr)= -0.17310272 E(CORR)= -398.87116679 Delta=-1.33D-03 + NORM(A)= 0.10383144D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 9.9088510D-02 conv= 1.00D-05. + RLE energy= -0.1767222681 + DE(Corr)= -0.17482965 E(CORR)= -398.87289372 Delta=-1.73D-03 + NORM(A)= 0.10452093D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 8.6955295D-03 conv= 1.00D-05. + RLE energy= -0.1780486892 + DE(Corr)= -0.17757016 E(CORR)= -398.87563422 Delta=-2.74D-03 + NORM(A)= 0.10460902D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.9498626D-03 conv= 1.00D-05. + RLE energy= -0.1778133340 + DE(Corr)= -0.17786883 E(CORR)= -398.87593290 Delta=-2.99D-04 + NORM(A)= 0.10459478D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.2667771D-04 conv= 1.00D-05. + RLE energy= -0.1778196329 + DE(Corr)= -0.17781757 E(CORR)= -398.87588163 Delta= 5.13D-05 + NORM(A)= 0.10459545D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 8.1077999D-05 conv= 1.00D-05. + RLE energy= -0.1778193919 + DE(Corr)= -0.17781948 E(CORR)= -398.87588354 Delta=-1.91D-06 + NORM(A)= 0.10459542D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.0784315D-05 conv= 1.00D-05. + RLE energy= -0.1778190168 + DE(Corr)= -0.17781906 E(CORR)= -398.87588312 Delta= 4.20D-07 + NORM(A)= 0.10459540D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 6.8811703D-06 conv= 1.00D-05. + RLE energy= -0.1778190286 + DE(Corr)= -0.17781903 E(CORR)= -398.87588309 Delta= 2.78D-08 + NORM(A)= 0.10459540D+01 + CI/CC converged in 10 iterations to DelEn= 2.78D-08 Conv= 1.00D-07 ErrA1= 6.88D-06 Conv= 1.00D-05 + Largest amplitude= 3.35D-02 + Time for triples= 1180.68 seconds. + T4(CCSD)= -0.49503916D-02 + T5(CCSD)= 0.89994465D-04 + CCSD(T)= -0.39888074349D+03 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 18:56:44 2019, MaxMem= 13421772800 cpu: 1354.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A2) + (B1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) + (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) + (B2) (A2) (B1) (A1) (A1) (B2) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -91.97197 -8.97371 -6.65576 -6.65471 -6.65228 + Alpha occ. eigenvalues -- -0.98257 -0.58798 -0.50095 -0.38480 + Alpha virt. eigenvalues -- 0.03435 0.06177 0.11229 0.11956 0.12483 + Alpha virt. eigenvalues -- 0.17687 0.20918 0.24088 0.27686 0.31395 + Alpha virt. eigenvalues -- 0.31933 0.41588 0.46604 0.48038 0.53558 + Alpha virt. eigenvalues -- 0.53644 0.54055 0.57609 0.60453 0.84012 + Alpha virt. eigenvalues -- 0.87009 0.87208 0.89455 1.12543 1.14798 + Alpha virt. eigenvalues -- 1.16703 1.17547 1.26031 1.39729 1.61486 + Alpha virt. eigenvalues -- 1.84467 1.84911 1.89818 2.00171 2.35670 + Alpha virt. eigenvalues -- 2.43796 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O + Eigenvalues -- -91.97197 -8.97371 -6.65576 -6.65471 -6.65228 + 1 1 S 1S 1.00127 -0.27472 0.00000 -0.00193 0.00000 + 2 2S -0.00432 1.03778 0.00000 0.00683 0.00000 + 3 3S 0.00119 0.04258 0.00000 -0.00195 0.00000 + 4 4S -0.00248 -0.04874 0.00000 0.00365 0.00000 + 5 5S -0.00050 -0.00843 0.00000 0.00145 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.99691 + 7 6PY 0.00000 0.00000 0.99605 0.00000 0.00000 + 8 6PZ -0.00006 -0.00611 0.00000 0.99634 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00924 + 10 7PY 0.00000 0.00000 0.01222 0.00000 0.00000 + 11 7PZ -0.00006 -0.00255 0.00000 0.01102 0.00000 + 12 8PX 0.00000 0.00000 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0.00000 0.00000 0.00033 + 44 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 5PZ 0.00002 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 4PY 0.00157 + 42 4PZ 0.00000 0.00146 + 43 5PX 0.00000 0.00000 0.00072 + 44 5PY 0.00007 0.00000 0.00000 0.00012 + 45 5PZ 0.00000 0.00003 0.00000 0.00000 0.00016 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 S 1S 2.00012 1.00006 1.00006 0.00000 + 2 2S 2.00891 1.00446 1.00446 0.00000 + 3 3S 0.91493 0.45747 0.45747 0.00000 + 4 4S 0.86024 0.43012 0.43012 0.00000 + 5 5S 0.02547 0.01273 0.01273 0.00000 + 6 6PX 1.99754 0.99877 0.99877 0.00000 + 7 6PY 1.99514 0.99757 0.99757 0.00000 + 8 6PZ 1.99610 0.99805 0.99805 0.00000 + 9 7PX 0.96986 0.48493 0.48493 0.00000 + 10 7PY 0.60838 0.30419 0.30419 0.00000 + 11 7PZ 0.74245 0.37122 0.37122 0.00000 + 12 8PX 0.91760 0.45880 0.45880 0.00000 + 13 8PY 0.39912 0.19956 0.19956 0.00000 + 14 8PZ 0.57515 0.28757 0.28757 0.00000 + 15 9PX 0.05416 0.02708 0.02708 0.00000 + 16 9PY -0.02119 -0.01059 -0.01059 0.00000 + 17 9PZ 0.01046 0.00523 0.00523 0.00000 + 18 10D 0 0.00410 0.00205 0.00205 0.00000 + 19 10D+1 0.00107 0.00053 0.00053 0.00000 + 20 10D-1 0.05436 0.02718 0.02718 0.00000 + 21 10D+2 0.00804 0.00402 0.00402 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00205 0.00103 0.00103 0.00000 + 24 11D+1 0.00046 0.00023 0.00023 0.00000 + 25 11D-1 0.00792 0.00396 0.00396 0.00000 + 26 11D+2 0.00228 0.00114 0.00114 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.69306 0.34653 0.34653 0.00000 + 29 2S 0.17267 0.08633 0.08633 0.00000 + 30 3S 0.00940 0.00470 0.00470 0.00000 + 31 4PX 0.00850 0.00425 0.00425 0.00000 + 32 4PY 0.01309 0.00655 0.00655 0.00000 + 33 4PZ 0.01258 0.00629 0.00629 0.00000 + 34 5PX 0.02116 0.01058 0.01058 0.00000 + 35 5PY 0.00180 0.00090 0.00090 0.00000 + 36 5PZ 0.00039 0.00019 0.00019 0.00000 + 37 3 H 1S 0.69306 0.34653 0.34653 0.00000 + 38 2S 0.17267 0.08633 0.08633 0.00000 + 39 3S 0.00940 0.00470 0.00470 0.00000 + 40 4PX 0.00850 0.00425 0.00425 0.00000 + 41 4PY 0.01309 0.00655 0.00655 0.00000 + 42 4PZ 0.01258 0.00629 0.00629 0.00000 + 43 5PX 0.02116 0.01058 0.01058 0.00000 + 44 5PY 0.00180 0.00090 0.00090 0.00000 + 45 5PZ 0.00039 0.00019 0.00019 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 S 15.429748 0.352481 0.352481 + 2 H 0.352481 0.610546 -0.030382 + 3 H 0.352481 -0.030382 0.610546 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 S 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 S -0.134710 0.000000 + 2 H 0.067355 0.000000 + 3 H 0.067355 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 S 0.000000 0.000000 + Electronic spatial extent (au): = 44.1756 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.1377 Tot= 1.1377 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -16.9895 YY= -12.2974 ZZ= -13.6695 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -2.6707 YY= 2.0214 ZZ= 0.6493 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -1.4449 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.3384 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.2064 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -25.4449 YYYY= -22.2962 ZZZZ= -24.5771 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -8.4459 XXZZ= -8.6750 YYZZ= -6.5807 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.285956109908D+01 E-N=-9.749965739607D+02 KE= 3.986107514172D+02 + Symmetry A1 KE= 3.223171145816D+02 + Symmetry A2 KE= 5.336145432834D-33 + Symmetry B1 KE= 3.853697342662D+01 + Symmetry B2 KE= 3.775666340899D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -91.971969 121.178981 + 2 (A1)--O -8.973706 18.693928 + 3 (B2)--O -6.655758 17.576928 + 4 (A1)--O -6.654711 17.587085 + 5 (B1)--O -6.652279 17.604558 + 6 (A1)--O -0.982568 2.036992 + 7 (B2)--O -0.587978 1.301403 + 8 (A1)--O -0.500947 1.661572 + 9 (B1)--O -0.384799 1.663929 + 10 (A1)--V 0.034351 0.131227 + 11 (B2)--V 0.061770 0.124299 + 12 (A1)--V 0.112285 0.203284 + 13 (B2)--V 0.119561 0.289510 + 14 (B1)--V 0.124829 0.260024 + 15 (A1)--V 0.176874 0.607870 + 16 (B2)--V 0.209176 0.934743 + 17 (A1)--V 0.240878 0.654761 + 18 (A1)--V 0.276862 0.502878 + 19 (A2)--V 0.313949 0.486057 + 20 (B1)--V 0.319334 0.510640 + 21 (B2)--V 0.415882 0.644795 + 22 (A1)--V 0.466036 0.701520 + 23 (B2)--V 0.480384 0.601959 + 24 (A1)--V 0.535578 0.827536 + 25 (B1)--V 0.536438 0.776897 + 26 (A2)--V 0.540545 0.656411 + 27 (A1)--V 0.576086 1.122867 + 28 (B2)--V 0.604529 0.782271 + 29 (A1)--V 0.840116 1.995297 + 30 (B1)--V 0.870086 2.930776 + 31 (B2)--V 0.872083 2.352468 + 32 (A1)--V 0.894551 2.760230 + 33 (A2)--V 1.125434 1.863098 + 34 (B1)--V 1.147979 1.882175 + 35 (A1)--V 1.167034 1.913280 + 36 (B2)--V 1.175471 2.322354 + 37 (A1)--V 1.260310 2.183588 + 38 (B2)--V 1.397293 2.408038 + 39 (A1)--V 1.614857 3.162061 + 40 (B2)--V 1.844665 2.269260 + 41 (A2)--V 1.849109 2.307899 + 42 (B1)--V 1.898183 2.394170 + 43 (A1)--V 2.001707 2.704940 + 44 (A1)--V 2.356705 3.754763 + 45 (B2)--V 2.437961 3.901887 + Total kinetic energy from orbitals= 3.986107514172D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 S(33) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 S(33) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 18:56:44 2019, MaxMem= 13421772800 cpu: 4.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\H2S1\LOOS\04-Apr-2019 + \0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\S\X,1,1.\H,1,1. + 34531822,2,46.20925632\H,1,1.34531822,2,46.20925632,3,180.,0\\Version= + ES64L-G09RevD.01\State=1-A1\HF=-398.6980641\MP2=-398.8532005\MP3=-398. + 8740061\PUHF=-398.6980641\PMP2-0=-398.8532005\MP4SDQ=-398.8757586\CCSD + =-398.8758831\CCSD(T)=-398.8807435\RMSD=2.561e-09\PG=C02V [C2(S1),SGV( + H2)]\\@ + + + BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT + THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT. + THE WISE, FOR CURE, ON EXERCISE DEPEND; + GOD NEVER MADE HIS WORK FOR MAN TO MEND. + -- JOHN DRYDEN (1631-1700) + Job cpu time: 0 days 0 hours 23 minutes 11.3 seconds. + File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 18:56:44 2019. diff --git a/G09/Large_core/Molecules/avdz/H3COH.out b/G09/Large_core/Molecules/avdz/H3COH.out new file mode 100644 index 0000000..4289d84 --- /dev/null +++ b/G09/Large_core/Molecules/avdz/H3COH.out @@ -0,0 +1,4681 @@ + Entering Gaussian System, Link 0=g09 + Input=H3COH.inp + Output=H3COH.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-105530.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 105531. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 18:56:44 2019, MaxMem= 13421772800 cpu: 2.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + O 1 AB + H 1 AH3 2 H3AB + H 2 BH9 1 H9BA 3 180. 0 + X 1 1. 2 BAH12 3 180. 0 + H 1 AH1 5 H1AH2 2 90. 0 + H 1 AH1 5 H1AH2 2 -90. 0 + Variables: + AB 1.41527 + AH1 1.10037 + AH3 1.09348 + BH9 0.96129 + H1AH2 54.13726 + BAH12 131.3151 + H3AB 106.94071 + H9BA 107.85114 + + NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 + IAtWgt= 12 16 1 1 1 1 + AtmWgt= 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 8.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Thu Apr 4 18:56:44 2019, MaxMem= 13421772800 cpu: 1.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.415268 + 3 1 0 1.046033 0.000000 -0.318621 + 4 1 0 -0.915011 0.000000 1.709947 + 5 1 0 -0.484190 -0.891768 -0.425597 + 6 1 0 -0.484190 0.891768 -0.425597 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 O 1.415268 0.000000 + 3 H 1.093482 2.024983 0.000000 + 4 H 1.939372 0.961292 2.821486 0.000000 + 5 H 1.100374 2.102017 1.774338 2.354019 0.000000 + 6 H 1.100374 2.102017 1.774338 2.354019 1.783537 + 6 + 6 H 0.000000 + Stoichiometry CH4O + Framework group CS[SG(CH2O),X(H2)] + Deg. of freedom 8 + Full point group CS NOp 2 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup CS NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.046520 0.659015 0.000000 + 2 8 0 -0.046520 -0.756253 0.000000 + 3 1 0 -1.092552 0.977636 0.000000 + 4 1 0 0.868491 -1.050932 0.000000 + 5 1 0 0.437670 1.084612 0.891768 + 6 1 0 0.437670 1.084612 -0.891768 + --------------------------------------------------------------------- + Rotational constants (GHZ): 127.8905549 24.8667390 23.9865672 + Leave Link 202 at Thu Apr 4 18:56:44 2019, MaxMem= 13421772800 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 78 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 -0.087909850439 1.245358447892 0.000000000000 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 -0.087909850439 1.245358447892 0.000000000000 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 -0.087909850439 1.245358447892 0.000000000000 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 -0.087909850439 1.245358447892 0.000000000000 + 0.4690000000D-01 0.1000000000D+01 + Atom C1 Shell 5 P 3 bf 5 - 7 -0.087909850439 1.245358447892 0.000000000000 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 6 P 1 bf 8 - 10 -0.087909850439 1.245358447892 0.000000000000 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 7 P 1 bf 11 - 13 -0.087909850439 1.245358447892 0.000000000000 + 0.4041000000D-01 0.1000000000D+01 + Atom C1 Shell 8 D 1 bf 14 - 18 -0.087909850439 1.245358447892 0.000000000000 + 0.5500000000D+00 0.1000000000D+01 + Atom C1 Shell 9 D 1 bf 19 - 23 -0.087909850439 1.245358447892 0.000000000000 + 0.1510000000D+00 0.1000000000D+01 + Atom O2 Shell 10 S 7 bf 24 - 24 -0.087909850439 -1.429110438950 0.000000000000 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O2 Shell 11 S 7 bf 25 - 25 -0.087909850439 -1.429110438950 0.000000000000 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O2 Shell 12 S 1 bf 26 - 26 -0.087909850439 -1.429110438950 0.000000000000 + 0.3023000000D+00 0.1000000000D+01 + Atom O2 Shell 13 S 1 bf 27 - 27 -0.087909850439 -1.429110438950 0.000000000000 + 0.7896000000D-01 0.1000000000D+01 + Atom O2 Shell 14 P 3 bf 28 - 30 -0.087909850439 -1.429110438950 0.000000000000 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O2 Shell 15 P 1 bf 31 - 33 -0.087909850439 -1.429110438950 0.000000000000 + 0.2753000000D+00 0.1000000000D+01 + Atom O2 Shell 16 P 1 bf 34 - 36 -0.087909850439 -1.429110438950 0.000000000000 + 0.6856000000D-01 0.1000000000D+01 + Atom O2 Shell 17 D 1 bf 37 - 41 -0.087909850439 -1.429110438950 0.000000000000 + 0.1185000000D+01 0.1000000000D+01 + Atom O2 Shell 18 D 1 bf 42 - 46 -0.087909850439 -1.429110438950 0.000000000000 + 0.3320000000D+00 0.1000000000D+01 + Atom H3 Shell 19 S 3 bf 47 - 47 -2.064624975089 1.847465053989 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 20 S 1 bf 48 - 48 -2.064624975089 1.847465053989 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 21 S 1 bf 49 - 49 -2.064624975089 1.847465053989 0.000000000000 + 0.2974000000D-01 0.1000000000D+01 + Atom H3 Shell 22 P 1 bf 50 - 52 -2.064624975089 1.847465053989 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 23 P 1 bf 53 - 55 -2.064624975089 1.847465053989 0.000000000000 + 0.1410000000D+00 0.1000000000D+01 + Atom H4 Shell 24 S 3 bf 56 - 56 1.641210976726 -1.985973206028 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 25 S 1 bf 57 - 57 1.641210976726 -1.985973206028 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 26 S 1 bf 58 - 58 1.641210976726 -1.985973206028 0.000000000000 + 0.2974000000D-01 0.1000000000D+01 + Atom H4 Shell 27 P 1 bf 59 - 61 1.641210976726 -1.985973206028 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 28 P 1 bf 62 - 64 1.641210976726 -1.985973206028 0.000000000000 + 0.1410000000D+00 0.1000000000D+01 + Atom H5 Shell 29 S 3 bf 65 - 65 0.827075952253 2.049620488145 1.685197975052 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H5 Shell 30 S 1 bf 66 - 66 0.827075952253 2.049620488145 1.685197975052 + 0.1220000000D+00 0.1000000000D+01 + Atom H5 Shell 31 S 1 bf 67 - 67 0.827075952253 2.049620488145 1.685197975052 + 0.2974000000D-01 0.1000000000D+01 + Atom H5 Shell 32 P 1 bf 68 - 70 0.827075952253 2.049620488145 1.685197975052 + 0.7270000000D+00 0.1000000000D+01 + Atom H5 Shell 33 P 1 bf 71 - 73 0.827075952253 2.049620488145 1.685197975052 + 0.1410000000D+00 0.1000000000D+01 + Atom H6 Shell 34 S 3 bf 74 - 74 0.827075952253 2.049620488145 -1.685197975052 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H6 Shell 35 S 1 bf 75 - 75 0.827075952253 2.049620488145 -1.685197975052 + 0.1220000000D+00 0.1000000000D+01 + Atom H6 Shell 36 S 1 bf 76 - 76 0.827075952253 2.049620488145 -1.685197975052 + 0.2974000000D-01 0.1000000000D+01 + Atom H6 Shell 37 P 1 bf 77 - 79 0.827075952253 2.049620488145 -1.685197975052 + 0.7270000000D+00 0.1000000000D+01 + Atom H6 Shell 38 P 1 bf 80 - 82 0.827075952253 2.049620488145 -1.685197975052 + 0.1410000000D+00 0.1000000000D+01 + There are 59 symmetry adapted cartesian basis functions of A' symmetry. + There are 27 symmetry adapted cartesian basis functions of A" symmetry. + There are 55 symmetry adapted basis functions of A' symmetry. + There are 27 symmetry adapted basis functions of A" symmetry. + 82 basis functions, 130 primitive gaussians, 86 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 40.3119179814 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 18:56:45 2019, MaxMem= 13421772800 cpu: 0.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 82 RedAO= T EigKep= 6.03D-04 NBF= 55 27 + NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 55 27 + Leave Link 302 at Thu Apr 4 18:56:45 2019, MaxMem= 13421772800 cpu: 3.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 18:56:45 2019, MaxMem= 13421772800 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -115.223806191480 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") + Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') + (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') + (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") + (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") + (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') + (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') + (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') + (A") (A') (A') + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Thu Apr 4 18:56:45 2019, MaxMem= 13421772800 cpu: 4.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=8882448. + IVT= 43574 IEndB= 43574 NGot= 13421772800 MDV= 13415834111 + LenX= 13415834111 LenY= 13415826274 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -114.958933228830 + DIIS: error= 2.73D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -114.958933228830 IErMin= 1 ErrMin= 2.73D-02 + ErrMax= 2.73D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-01 BMatP= 1.37D-01 + IDIUse=3 WtCom= 7.27D-01 WtEn= 2.73D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.463 Goal= None Shift= 0.000 + GapD= 0.463 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=7.27D-03 MaxDP=1.23D-01 OVMax= 9.91D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -115.039575694285 Delta-E= -0.080642465456 Rises=F Damp=F + DIIS: error= 2.33D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -115.039575694285 IErMin= 2 ErrMin= 2.33D-02 + ErrMax= 2.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-02 BMatP= 1.37D-01 + IDIUse=3 WtCom= 7.67D-01 WtEn= 2.33D-01 + Coeff-Com: 0.275D+00 0.725D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.211D+00 0.789D+00 + Gap= 0.510 Goal= None Shift= 0.000 + RMSDP=1.51D-03 MaxDP=4.06D-02 DE=-8.06D-02 OVMax= 4.29D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -115.059773349079 Delta-E= -0.020197654794 Rises=F Damp=F + DIIS: error= 4.03D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -115.059773349079 IErMin= 3 ErrMin= 4.03D-03 + ErrMax= 4.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-03 BMatP= 2.76D-02 + IDIUse=3 WtCom= 9.60D-01 WtEn= 4.03D-02 + Coeff-Com: -0.110D-01 0.188D+00 0.823D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.105D-01 0.180D+00 0.830D+00 + Gap= 0.484 Goal= None Shift= 0.000 + RMSDP=3.54D-04 MaxDP=1.13D-02 DE=-2.02D-02 OVMax= 1.02D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -115.061295661445 Delta-E= -0.001522312366 Rises=F Damp=F + DIIS: error= 1.21D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -115.061295661445 IErMin= 4 ErrMin= 1.21D-03 + ErrMax= 1.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-05 BMatP= 2.11D-03 + IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02 + Coeff-Com: -0.114D-01 0.139D-01 0.192D+00 0.806D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.113D-01 0.137D-01 0.189D+00 0.808D+00 + Gap= 0.484 Goal= None Shift= 0.000 + RMSDP=7.93D-05 MaxDP=1.78D-03 DE=-1.52D-03 OVMax= 2.64D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -115.061368817019 Delta-E= -0.000073155574 Rises=F Damp=F + DIIS: error= 2.03D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -115.061368817019 IErMin= 5 ErrMin= 2.03D-04 + ErrMax= 2.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-06 BMatP= 7.13D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.03D-03 + Coeff-Com: 0.120D-02-0.150D-01-0.728D-01-0.124D-01 0.110D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.120D-02-0.149D-01-0.726D-01-0.124D-01 0.110D+01 + Gap= 0.484 Goal= None Shift= 0.000 + RMSDP=3.22D-05 MaxDP=6.27D-04 DE=-7.32D-05 OVMax= 8.41D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -115.061375716975 Delta-E= -0.000006899956 Rises=F Damp=F + DIIS: error= 4.77D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -115.061375716975 IErMin= 6 ErrMin= 4.77D-05 + ErrMax= 4.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-07 BMatP= 3.95D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.498D-03-0.279D-04-0.442D-02-0.400D-01-0.121D+00 0.117D+01 + Coeff: 0.498D-03-0.279D-04-0.442D-02-0.400D-01-0.121D+00 0.117D+01 + Gap= 0.484 Goal= None Shift= 0.000 + RMSDP=9.85D-06 MaxDP=1.97D-04 DE=-6.90D-06 OVMax= 2.68D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -115.061376122757 Delta-E= -0.000000405781 Rises=F Damp=F + DIIS: error= 1.21D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -115.061376122757 IErMin= 7 ErrMin= 1.21D-05 + ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.54D-09 BMatP= 1.43D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.220D-03 0.641D-03 0.503D-02 0.129D-01-0.115D-02-0.415D+00 + Coeff-Com: 0.140D+01 + Coeff: -0.220D-03 0.641D-03 0.503D-02 0.129D-01-0.115D-02-0.415D+00 + Coeff: 0.140D+01 + Gap= 0.484 Goal= None Shift= 0.000 + RMSDP=2.58D-06 MaxDP=5.30D-05 DE=-4.06D-07 OVMax= 8.05D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -115.061376144759 Delta-E= -0.000000022003 Rises=F Damp=F + DIIS: error= 1.35D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -115.061376144759 IErMin= 8 ErrMin= 1.35D-06 + ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-10 BMatP= 7.54D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.504D-04-0.172D-03-0.140D-02-0.312D-02 0.199D-02 0.112D+00 + Coeff-Com: -0.475D+00 0.137D+01 + Coeff: 0.504D-04-0.172D-03-0.140D-02-0.312D-02 0.199D-02 0.112D+00 + Coeff: -0.475D+00 0.137D+01 + Gap= 0.484 Goal= None Shift= 0.000 + RMSDP=3.64D-07 MaxDP=8.21D-06 DE=-2.20D-08 OVMax= 1.27D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -115.061376145290 Delta-E= -0.000000000530 Rises=F Damp=F + DIIS: error= 2.46D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -115.061376145290 IErMin= 9 ErrMin= 2.46D-07 + ErrMax= 2.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-12 BMatP= 1.83D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.313D-05 0.142D-04 0.121D-03 0.173D-03-0.638D-03-0.733D-02 + Coeff-Com: 0.439D-01-0.230D+00 0.119D+01 + Coeff: -0.313D-05 0.142D-04 0.121D-03 0.173D-03-0.638D-03-0.733D-02 + Coeff: 0.439D-01-0.230D+00 0.119D+01 + Gap= 0.484 Goal= None Shift= 0.000 + RMSDP=7.07D-08 MaxDP=1.37D-06 DE=-5.30D-10 OVMax= 1.59D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -115.061376145302 Delta-E= -0.000000000012 Rises=F Damp=F + DIIS: error= 4.55D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -115.061376145302 IErMin=10 ErrMin= 4.55D-08 + ErrMax= 4.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-13 BMatP= 4.37D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.245D-05 0.831D-05 0.667D-04 0.158D-03-0.694D-04-0.542D-02 + Coeff-Com: 0.223D-01-0.586D-01-0.106D+00 0.115D+01 + Coeff: -0.245D-05 0.831D-05 0.667D-04 0.158D-03-0.694D-04-0.542D-02 + Coeff: 0.223D-01-0.586D-01-0.106D+00 0.115D+01 + Gap= 0.484 Goal= None Shift= 0.000 + RMSDP=1.49D-08 MaxDP=2.25D-07 DE=-1.22D-11 OVMax= 4.46D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -115.061376145302 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.21D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -115.061376145302 IErMin=11 ErrMin= 1.21D-08 + ErrMax= 1.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-14 BMatP= 2.73D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.798D-06-0.296D-05-0.241D-04-0.490D-04 0.567D-04 0.177D-02 + Coeff-Com: -0.811D-02 0.281D-01-0.376D-01-0.284D+00 0.130D+01 + Coeff: 0.798D-06-0.296D-05-0.241D-04-0.490D-04 0.567D-04 0.177D-02 + Coeff: -0.811D-02 0.281D-01-0.376D-01-0.284D+00 0.130D+01 + Gap= 0.484 Goal= None Shift= 0.000 + RMSDP=4.15D-09 MaxDP=6.70D-08 DE=-5.68D-14 OVMax= 9.79D-08 + + SCF Done: E(ROHF) = -115.061376145 A.U. after 11 cycles + NFock= 11 Conv=0.42D-08 -V/T= 2.0017 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.148617755528D+02 PE=-3.516088953046D+02 EE= 8.137382562510D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Thu Apr 4 18:56:46 2019, MaxMem= 13421772800 cpu: 15.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.10D-04 + Largest core mixing into a valence orbital is 3.56D-05 + Largest valence mixing into a core orbital is 1.10D-04 + Largest core mixing into a valence orbital is 3.56D-05 + Range of M.O.s used for correlation: 3 82 + NBasis= 82 NAE= 9 NBE= 9 NFC= 2 NFV= 0 + NROrb= 80 NOA= 7 NOB= 7 NVA= 73 NVB= 73 + + **** Warning!!: The largest alpha MO coefficient is 0.12707985D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12707985D+02 + + Singles contribution to E2= -0.7621657461D-15 + Leave Link 801 at Thu Apr 4 18:56:46 2019, MaxMem= 13421772800 cpu: 4.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 13421449693 + LASXX= 845490 LTotXX= 845490 LenRXX= 1733223 + LTotAB= 887733 MaxLAS= 1764000 LenRXY= 0 + NonZer= 2578713 LenScr= 4325376 LnRSAI= 1764000 + LnScr1= 3276800 LExtra= 0 Total= 11099399 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 13421449693 + LASXX= 845490 LTotXX= 845490 LenRXX= 1584998 + LTotAB= 739508 MaxLAS= 1764000 LenRXY= 0 + NonZer= 2430488 LenScr= 4325376 LnRSAI= 1764000 + LnScr1= 3276800 LExtra= 0 Total= 10951174 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1293793227D-01 E2= -0.4300458188D-01 + alpha-beta T2 = 0.8055750302D-01 E2= -0.2742463260D+00 + beta-beta T2 = 0.1293793227D-01 E2= -0.4300458188D-01 + ANorm= 0.1051871365D+01 + E2 = -0.3602554897D+00 EUMP2 = -0.11542163163502D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.11506137615D+03 E(PMP2)= -0.11542163164D+03 + Leave Link 804 at Thu Apr 4 18:56:47 2019, MaxMem= 13421772800 cpu: 16.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=8840292. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.23582423D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.6635369D-02 conv= 1.00D-05. + RLE energy= -0.3547420113 + E3= -0.17983253D-01 EROMP3= -0.11543961489D+03 + E4(SDQ)= -0.55519378D-02 ROMP4(SDQ)= -0.11544516683D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.35465632 E(Corr)= -115.41603246 + NORM(A)= 0.10500870D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.4549593D-01 conv= 1.00D-05. + RLE energy= -0.3575644925 + DE(Corr)= -0.37213896 E(CORR)= -115.43351510 Delta=-1.75D-02 + NORM(A)= 0.10508752D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.8664498D-01 conv= 1.00D-05. + RLE energy= -0.3708664832 + DE(Corr)= -0.37359049 E(CORR)= -115.43496663 Delta=-1.45D-03 + NORM(A)= 0.10559216D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.0474780D-01 conv= 1.00D-05. + RLE energy= -0.3931194639 + DE(Corr)= -0.37829987 E(CORR)= -115.43967601 Delta=-4.71D-03 + NORM(A)= 0.10683799D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.5096095D-01 conv= 1.00D-05. + RLE energy= -0.3833924473 + DE(Corr)= -0.38740757 E(CORR)= -115.44878371 Delta=-9.11D-03 + NORM(A)= 0.10625424D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.7207569D-03 conv= 1.00D-05. + RLE energy= -0.3836200139 + DE(Corr)= -0.38350496 E(CORR)= -115.44488111 Delta= 3.90D-03 + NORM(A)= 0.10627085D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.1109262D-03 conv= 1.00D-05. + RLE energy= -0.3836166353 + DE(Corr)= -0.38361682 E(CORR)= -115.44499296 Delta=-1.12D-04 + NORM(A)= 0.10627130D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.4407348D-04 conv= 1.00D-05. + RLE energy= -0.3836163648 + DE(Corr)= -0.38361836 E(CORR)= -115.44499451 Delta=-1.55D-06 + NORM(A)= 0.10627124D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.7471621D-04 conv= 1.00D-05. + RLE energy= -0.3836164980 + DE(Corr)= -0.38361572 E(CORR)= -115.44499186 Delta= 2.64D-06 + NORM(A)= 0.10627137D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 7.2976458D-05 conv= 1.00D-05. + RLE energy= -0.3836159292 + DE(Corr)= -0.38361661 E(CORR)= -115.44499275 Delta=-8.91D-07 + NORM(A)= 0.10627133D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.7768833D-05 conv= 1.00D-05. + RLE energy= -0.3836163399 + DE(Corr)= -0.38361624 E(CORR)= -115.44499238 Delta= 3.71D-07 + NORM(A)= 0.10627135D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 9.2472727D-06 conv= 1.00D-05. + RLE energy= -0.3836162782 + DE(Corr)= -0.38361629 E(CORR)= -115.44499243 Delta=-4.86D-08 + NORM(A)= 0.10627135D+01 + CI/CC converged in 12 iterations to DelEn=-4.86D-08 Conv= 1.00D-07 ErrA1= 9.25D-06 Conv= 1.00D-05 + Largest amplitude= 1.75D-02 + Time for triples= 3416.91 seconds. + T4(CCSD)= -0.11050291D-01 + T5(CCSD)= 0.59009878D-03 + CCSD(T)= -0.11545545262D+03 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 18:59:46 2019, MaxMem= 13421772800 cpu: 4148.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") + Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') + (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") + (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") + (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") + (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') + (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') + (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') + (A") (A') (A') + The electronic state is 1-A'. + Alpha occ. eigenvalues -- -20.57014 -11.28109 -1.36378 -0.92525 -0.69337 + Alpha occ. eigenvalues -- -0.61843 -0.59463 -0.50312 -0.44992 + Alpha virt. eigenvalues -- 0.03449 0.05160 0.05832 0.06573 0.11530 + Alpha virt. eigenvalues -- 0.14015 0.15318 0.17166 0.20820 0.22204 + Alpha virt. eigenvalues -- 0.24418 0.28109 0.28158 0.32613 0.33844 + Alpha virt. eigenvalues -- 0.38386 0.39238 0.41990 0.43687 0.43973 + Alpha virt. eigenvalues -- 0.46338 0.47188 0.51825 0.55307 0.57663 + Alpha virt. eigenvalues -- 0.60960 0.62702 0.63435 0.65531 0.66202 + Alpha virt. eigenvalues -- 0.68225 0.73033 0.74477 0.75632 0.91035 + Alpha virt. eigenvalues -- 0.96380 1.00078 1.04384 1.11154 1.19365 + Alpha virt. eigenvalues -- 1.23169 1.23181 1.37170 1.42867 1.52410 + Alpha virt. eigenvalues -- 1.61340 1.71538 1.76565 1.77701 1.79294 + Alpha virt. eigenvalues -- 1.88014 1.89793 2.08513 2.10471 2.11231 + Alpha virt. eigenvalues -- 2.18121 2.23684 2.25702 2.31389 2.40464 + Alpha virt. eigenvalues -- 2.53095 2.61872 2.69799 2.77224 2.88790 + Alpha virt. eigenvalues -- 2.89467 3.04937 3.15243 3.73638 3.75570 + Alpha virt. eigenvalues -- 3.79098 3.89214 4.27963 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -20.57014 -11.28109 -1.36378 -0.92525 -0.69337 + 1 1 C 1S -0.00003 0.99761 -0.06695 -0.16997 -0.02246 + 2 2S 0.00016 0.02025 0.12805 0.35710 0.04332 + 3 3S 0.00521 -0.02383 -0.03872 0.12712 -0.01201 + 4 4S 0.00160 -0.00710 -0.00850 0.00871 -0.00266 + 5 5PX 0.00001 0.00009 0.00437 -0.01660 0.18801 + 6 5PY -0.00058 -0.00117 -0.09515 0.05586 0.19891 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00068 0.00037 0.01633 0.00163 0.03115 + 9 6PY -0.00551 -0.00415 0.04180 0.02266 0.03928 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00038 -0.00007 -0.00008 0.00969 -0.00653 + 12 7PY -0.00096 -0.00062 0.00862 -0.00310 -0.00746 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 -0.00005 -0.00013 -0.01459 0.00066 0.01995 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 -0.00015 -0.00022 -0.02059 0.00212 0.01968 + 18 8D-2 -0.00002 -0.00001 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0.03042 0.01521 0.01521 0.00000 + 18 8D-2 0.02044 0.01022 0.01022 0.00000 + 19 9D 0 -0.02056 -0.01028 -0.01028 0.00000 + 20 9D+1 -0.01132 -0.00566 -0.00566 0.00000 + 21 9D-1 -0.00564 -0.00282 -0.00282 0.00000 + 22 9D+2 -0.01188 -0.00594 -0.00594 0.00000 + 23 9D-2 -0.01077 -0.00538 -0.00538 0.00000 + 24 2 O 1S 1.99902 0.99951 0.99951 0.00000 + 25 2S 0.82946 0.41473 0.41473 0.00000 + 26 3S 0.94220 0.47110 0.47110 0.00000 + 27 4S 0.07655 0.03827 0.03827 0.00000 + 28 5PX 0.88478 0.44239 0.44239 0.00000 + 29 5PY 0.81498 0.40749 0.40749 0.00000 + 30 5PZ 1.11939 0.55969 0.55969 0.00000 + 31 6PX 0.48331 0.24166 0.24166 0.00000 + 32 6PY 0.55012 0.27506 0.27506 0.00000 + 33 6PZ 0.77928 0.38964 0.38964 0.00000 + 34 7PX 0.02700 0.01350 0.01350 0.00000 + 35 7PY 0.01347 0.00673 0.00673 0.00000 + 36 7PZ 0.04653 0.02327 0.02327 0.00000 + 37 8D 0 0.00234 0.00117 0.00117 0.00000 + 38 8D+1 0.00056 0.00028 0.00028 0.00000 + 39 8D-1 0.00118 0.00059 0.00059 0.00000 + 40 8D+2 0.00782 0.00391 0.00391 0.00000 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0.00000 + 65 5 H 1S 0.77007 0.38504 0.38504 0.00000 + 66 2S 0.32822 0.16411 0.16411 0.00000 + 67 3S 0.00263 0.00132 0.00132 0.00000 + 68 4PX 0.00813 0.00406 0.00406 0.00000 + 69 4PY 0.00577 0.00288 0.00288 0.00000 + 70 4PZ 0.01539 0.00770 0.00770 0.00000 + 71 5PX -0.02024 -0.01012 -0.01012 0.00000 + 72 5PY 0.00854 0.00427 0.00427 0.00000 + 73 5PZ -0.00997 -0.00499 -0.00499 0.00000 + 74 6 H 1S 0.77007 0.38504 0.38504 0.00000 + 75 2S 0.32822 0.16411 0.16411 0.00000 + 76 3S 0.00263 0.00132 0.00132 0.00000 + 77 4PX 0.00813 0.00406 0.00406 0.00000 + 78 4PY 0.00577 0.00288 0.00288 0.00000 + 79 4PZ 0.01539 0.00770 0.00770 0.00000 + 80 5PX -0.02024 -0.01012 -0.01012 0.00000 + 81 5PY 0.00854 0.00427 0.00427 0.00000 + 82 5PZ -0.00997 -0.00499 -0.00499 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 3.901262 0.096986 0.420747 -0.033300 0.378356 0.378356 + 2 O 0.096986 8.314024 -0.106058 0.310466 -0.006914 -0.006914 + 3 H 0.420747 -0.106058 1.074238 0.031743 -0.125119 -0.125119 + 4 H -0.033300 0.310466 0.031743 0.594340 -0.017383 -0.017383 + 5 H 0.378356 -0.006914 -0.125119 -0.017383 0.962060 -0.082456 + 6 H 0.378356 -0.006914 -0.125119 -0.017383 -0.082456 0.962060 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C 0.857593 0.000000 + 2 O -0.601590 0.000000 + 3 H -0.170433 0.000000 + 4 H 0.131518 0.000000 + 5 H -0.108544 0.000000 + 6 H -0.108544 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.470072 0.000000 + 2 O -0.470072 0.000000 + Electronic spatial extent (au): = 84.5379 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 1.4480 Y= 1.0574 Z= 0.0000 Tot= 1.7929 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -11.7190 YY= -13.5011 ZZ= -13.8156 + XY= -2.1498 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.2929 YY= -0.4892 ZZ= -0.8037 + XY= -2.1498 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 1.2204 YYY= -3.5967 ZZZ= 0.0000 XYY= 2.4153 + XXY= -2.2334 XXZ= 0.0000 XZZ= 0.7157 YZZ= -0.1481 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -19.1447 YYYY= -63.5899 ZZZZ= -20.0164 XXXY= -1.4004 + XXXZ= 0.0000 YYYX= -1.4923 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -12.5444 XXZZ= -6.9609 YYZZ= -14.4494 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.9552 + N-N= 4.031191798138D+01 E-N=-3.516088951552D+02 KE= 1.148617755528D+02 + Symmetry A' KE= 1.083782728428D+02 + Symmetry A" KE= 6.483502710080D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -20.570145 29.199710 + 2 O -11.281092 16.030357 + 3 O -1.363780 2.564537 + 4 O -0.925246 1.506454 + 5 O -0.693370 1.614419 + 6 O -0.618432 1.300091 + 7 O -0.594627 1.653033 + 8 O -0.503119 1.620626 + 9 O -0.449923 1.941660 + 10 V 0.034485 0.087644 + 11 V 0.051599 0.095604 + 12 V 0.058318 0.079624 + 13 V 0.065728 0.089736 + 14 V 0.115302 0.168854 + 15 V 0.140152 0.212078 + 16 V 0.153179 0.191237 + 17 V 0.171664 0.334846 + 18 V 0.208201 0.376452 + 19 V 0.222038 0.398697 + 20 V 0.244181 0.372540 + 21 V 0.281095 0.553354 + 22 V 0.281583 0.610248 + 23 V 0.326125 0.638338 + 24 V 0.338440 0.761722 + 25 V 0.383857 0.565891 + 26 V 0.392383 0.542220 + 27 V 0.419902 0.648046 + 28 V 0.436867 0.666897 + 29 V 0.439733 0.564574 + 30 V 0.463378 1.074943 + 31 V 0.471882 0.582831 + 32 V 0.518246 0.558286 + 33 V 0.553073 1.037611 + 34 V 0.576627 0.808089 + 35 V 0.609596 1.092160 + 36 V 0.627019 0.974463 + 37 V 0.634346 1.013218 + 38 V 0.655309 0.977084 + 39 V 0.662021 0.788636 + 40 V 0.682246 1.105410 + 41 V 0.730332 1.409130 + 42 V 0.744766 1.022446 + 43 V 0.756324 1.166461 + 44 V 0.910353 1.606310 + 45 V 0.963797 1.738576 + 46 V 1.000776 1.560290 + 47 V 1.043842 2.161508 + 48 V 1.111538 1.932507 + 49 V 1.193654 1.758656 + 50 V 1.231694 1.668908 + 51 V 1.231811 1.695262 + 52 V 1.371701 2.442532 + 53 V 1.428672 2.297759 + 54 V 1.524100 2.815426 + 55 V 1.613398 2.480677 + 56 V 1.715380 2.190601 + 57 V 1.765647 2.909009 + 58 V 1.777012 3.513199 + 59 V 1.792942 2.628921 + 60 V 1.880139 2.245080 + 61 V 1.897932 2.714921 + 62 V 2.085133 2.860643 + 63 V 2.104715 2.590239 + 64 V 2.112309 2.764425 + 65 V 2.181206 2.750433 + 66 V 2.236844 3.039329 + 67 V 2.257024 2.952836 + 68 V 2.313889 2.880899 + 69 V 2.404641 3.048132 + 70 V 2.530951 4.503641 + 71 V 2.618715 3.081735 + 72 V 2.697990 3.776055 + 73 V 2.772235 3.838254 + 74 V 2.887898 4.262025 + 75 V 2.894669 4.347136 + 76 V 3.049367 4.603048 + 77 V 3.152431 5.003647 + 78 V 3.736376 4.947714 + 79 V 3.755698 4.998220 + 80 V 3.790982 5.038175 + 81 V 3.892141 5.265127 + 82 V 4.279625 5.764492 + Total kinetic energy from orbitals= 1.148617755528D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 O(17) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + 6 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 18:59:46 2019, MaxMem= 13421772800 cpu: 4.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\C1H4O1\LOOS\04-Apr-20 + 19\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\C\O,1,1.41526 + 798\H,1,1.09348232,2,106.94071399\H,2,0.96129158,1,107.8511363,3,180., + 0\X,1,1.,2,131.31510075,3,180.,0\H,1,1.10037418,5,54.13726394,2,90.,0\ + H,1,1.10037418,5,54.13726394,2,-90.,0\\Version=ES64L-G09RevD.01\State= + 1-A'\HF=-115.0613761\MP2=-115.4216316\MP3=-115.4396149\PUHF=-115.06137 + 61\PMP2-0=-115.4216316\MP4SDQ=-115.4451668\CCSD=-115.4449924\CCSD(T)=- + 115.4554526\RMSD=4.154e-09\PG=CS [SG(C1H2O1),X(H2)]\\@ + + + IF NO USE IS MADE OF THE LABOR OF PAST AGES, + THE WORLD MUST REMAIN ALWAYS IN THE INFANCY OF KNOWLEDGE. + + -- CICERO + Job cpu time: 0 days 1 hours 10 minutes 7.1 seconds. + File lengths (MBytes): RWF= 173 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 18:59:46 2019. diff --git a/G09/Large_core/Molecules/avdz/H3CSH.out b/G09/Large_core/Molecules/avdz/H3CSH.out new file mode 100644 index 0000000..108b4b3 --- /dev/null +++ b/G09/Large_core/Molecules/avdz/H3CSH.out @@ -0,0 +1,5079 @@ + Entering Gaussian System, Link 0=g09 + Input=H3CSH.inp + Output=H3CSH.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-105838.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 105839. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 18:59:47 2019, MaxMem= 13421772800 cpu: 1.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + S 1 CS + H 2 SH 1 CSH + H 1 CHA 2 HACS 3 180. 0 + X 1 1. 2 XCS 3 0. 0 + H 1 CHB 5 HALF 2 90. 0 + H 1 CHB 5 HALF 2 -90. 0 + Variables: + CS 1.82939 + SH 1.34584 + CHA 1.0914 + CHB 1.0907 + CSH 97.10359 + HACS 106.02326 + XCS 129.48465 + HALF 55.21416 + + NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 + IAtWgt= 12 32 1 1 1 1 + AtmWgt= 12.0000000 31.9720718 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 16.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Thu Apr 4 18:59:47 2019, MaxMem= 13421772800 cpu: 1.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 16 0 0.000000 0.000000 1.829390 + 3 1 0 1.335512 0.000000 1.995822 + 4 1 0 -1.048998 0.000000 -0.301256 + 5 1 0 0.480253 0.895780 -0.395674 + 6 1 0 0.480253 -0.895780 -0.395674 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 S 1.829390 0.000000 + 3 H 2.401437 1.345843 0.000000 + 4 H 1.091399 2.374879 3.310960 0.000000 + 5 H 1.090698 2.446217 2.693166 1.774808 0.000000 + 6 H 1.090698 2.446217 2.693166 1.774808 1.791560 + 6 + 6 H 0.000000 + Stoichiometry CH4S + Framework group CS[SG(CH2S),X(H2)] + Deg. of freedom 8 + Full point group CS NOp 2 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup CS NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.047962 1.160518 0.000000 + 2 16 0 -0.047962 -0.668872 0.000000 + 3 1 0 1.287550 -0.835304 0.000000 + 4 1 0 -1.096960 1.461774 0.000000 + 5 1 0 0.432291 1.556192 0.895780 + 6 1 0 0.432291 1.556192 -0.895780 + --------------------------------------------------------------------- + Rotational constants (GHZ): 102.6550132 12.7717235 12.2491091 + Leave Link 202 at Thu Apr 4 18:59:47 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 106 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 -0.090635670085 2.193060453655 0.000000000000 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 -0.090635670085 2.193060453655 0.000000000000 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 -0.090635670085 2.193060453655 0.000000000000 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 -0.090635670085 2.193060453655 0.000000000000 + 0.4690000000D-01 0.1000000000D+01 + Atom C1 Shell 5 P 3 bf 5 - 7 -0.090635670085 2.193060453655 0.000000000000 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 6 P 1 bf 8 - 10 -0.090635670085 2.193060453655 0.000000000000 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 7 P 1 bf 11 - 13 -0.090635670085 2.193060453655 0.000000000000 + 0.4041000000D-01 0.1000000000D+01 + Atom C1 Shell 8 D 1 bf 14 - 18 -0.090635670085 2.193060453655 0.000000000000 + 0.5500000000D+00 0.1000000000D+01 + Atom C1 Shell 9 D 1 bf 19 - 23 -0.090635670085 2.193060453655 0.000000000000 + 0.1510000000D+00 0.1000000000D+01 + Atom S2 Shell 10 S 9 bf 24 - 24 -0.090635670085 -1.263985693276 0.000000000000 + 0.1108000000D+06 0.2473264502D-03 + 0.1661000000D+05 0.1917849609D-02 + 0.3781000000D+04 0.9949164926D-02 + 0.1071000000D+04 0.4024606574D-01 + 0.3498000000D+03 0.1284272288D+00 + 0.1263000000D+03 0.3030281224D+00 + 0.4926000000D+02 0.4205361301D+00 + 0.2016000000D+02 0.2302228118D+00 + 0.5720000000D+01 0.2021310901D-01 + Atom S2 Shell 11 S 8 bf 25 - 25 -0.090635670085 -1.263985693276 0.000000000000 + 0.3781000000D+04 -0.5704258203D-04 + 0.1071000000D+04 -0.1860388020D-03 + 0.3498000000D+03 -0.3427009259D-02 + 0.1263000000D+03 -0.1562304640D-01 + 0.4926000000D+02 -0.8130386109D-01 + 0.2016000000D+02 -0.5831059483D-01 + 0.5720000000D+01 0.5046764331D+00 + 0.2182000000D+01 0.5994579212D+00 + Atom S2 Shell 12 S 8 bf 26 - 26 -0.090635670085 -1.263985693276 0.000000000000 + 0.3781000000D+04 -0.7060308248D-05 + 0.1071000000D+04 0.2628275250D-04 + 0.1263000000D+03 0.1430252033D-02 + 0.4926000000D+02 0.4150870042D-02 + 0.2016000000D+02 0.1071433285D-01 + 0.5720000000D+01 -0.1137041117D+00 + 0.2182000000D+01 -0.4134807352D+00 + 0.4327000000D+00 0.1219112878D+01 + Atom S2 Shell 13 S 1 bf 27 - 27 -0.090635670085 -1.263985693276 0.000000000000 + 0.1570000000D+00 0.1000000000D+01 + Atom S2 Shell 14 S 1 bf 28 - 28 -0.090635670085 -1.263985693276 0.000000000000 + 0.5070000000D-01 0.1000000000D+01 + Atom S2 Shell 15 P 6 bf 29 - 31 -0.090635670085 -1.263985693276 0.000000000000 + 0.3997000000D+03 0.4492098529D-02 + 0.9419000000D+02 0.3429423432D-01 + 0.2975000000D+02 0.1448173162D+00 + 0.1077000000D+02 0.3552755390D+00 + 0.4119000000D+01 0.4613191954D+00 + 0.1625000000D+01 0.2056299248D+00 + Atom S2 Shell 16 P 6 bf 32 - 34 -0.090635670085 -1.263985693276 0.000000000000 + 0.9419000000D+02 0.3591120971D-03 + 0.2975000000D+02 -0.2649934096D-02 + 0.1077000000D+02 -0.2500977796D-02 + 0.4119000000D+01 -0.4704960514D-01 + 0.1625000000D+01 0.1371651777D+00 + 0.4726000000D+00 0.9235408885D+00 + Atom S2 Shell 17 P 1 bf 35 - 37 -0.090635670085 -1.263985693276 0.000000000000 + 0.1407000000D+00 0.1000000000D+01 + Atom S2 Shell 18 P 1 bf 38 - 40 -0.090635670085 -1.263985693276 0.000000000000 + 0.3990000000D-01 0.1000000000D+01 + Atom S2 Shell 19 D 1 bf 41 - 45 -0.090635670085 -1.263985693276 0.000000000000 + 0.4790000000D+00 0.1000000000D+01 + Atom S2 Shell 20 D 1 bf 46 - 50 -0.090635670085 -1.263985693276 0.000000000000 + 0.1520000000D+00 0.1000000000D+01 + Atom H3 Shell 21 S 3 bf 51 - 51 2.433116402610 -1.578496271018 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 22 S 1 bf 52 - 52 2.433116402610 -1.578496271018 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 23 S 1 bf 53 - 53 2.433116402610 -1.578496271018 0.000000000000 + 0.2974000000D-01 0.1000000000D+01 + Atom H3 Shell 24 P 1 bf 54 - 56 2.433116402610 -1.578496271018 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 25 P 1 bf 57 - 59 2.433116402610 -1.578496271018 0.000000000000 + 0.1410000000D+00 0.1000000000D+01 + Atom H4 Shell 26 S 3 bf 60 - 60 -2.072954395657 2.762352079608 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 27 S 1 bf 61 - 61 -2.072954395657 2.762352079608 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 28 S 1 bf 62 - 62 -2.072954395657 2.762352079608 0.000000000000 + 0.2974000000D-01 0.1000000000D+01 + Atom H4 Shell 29 P 1 bf 63 - 65 -2.072954395657 2.762352079608 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 30 P 1 bf 66 - 68 -2.072954395657 2.762352079608 0.000000000000 + 0.1410000000D+00 0.1000000000D+01 + Atom H5 Shell 31 S 3 bf 69 - 69 0.816911367463 2.940776280946 1.692778433249 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H5 Shell 32 S 1 bf 70 - 70 0.816911367463 2.940776280946 1.692778433249 + 0.1220000000D+00 0.1000000000D+01 + Atom H5 Shell 33 S 1 bf 71 - 71 0.816911367463 2.940776280946 1.692778433249 + 0.2974000000D-01 0.1000000000D+01 + Atom H5 Shell 34 P 1 bf 72 - 74 0.816911367463 2.940776280946 1.692778433249 + 0.7270000000D+00 0.1000000000D+01 + Atom H5 Shell 35 P 1 bf 75 - 77 0.816911367463 2.940776280946 1.692778433249 + 0.1410000000D+00 0.1000000000D+01 + Atom H6 Shell 36 S 3 bf 78 - 78 0.816911367463 2.940776280946 -1.692778433249 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H6 Shell 37 S 1 bf 79 - 79 0.816911367463 2.940776280946 -1.692778433249 + 0.1220000000D+00 0.1000000000D+01 + Atom H6 Shell 38 S 1 bf 80 - 80 0.816911367463 2.940776280946 -1.692778433249 + 0.2974000000D-01 0.1000000000D+01 + Atom H6 Shell 39 P 1 bf 81 - 83 0.816911367463 2.940776280946 -1.692778433249 + 0.7270000000D+00 0.1000000000D+01 + Atom H6 Shell 40 P 1 bf 84 - 86 0.816911367463 2.940776280946 -1.692778433249 + 0.1410000000D+00 0.1000000000D+01 + There are 62 symmetry adapted cartesian basis functions of A' symmetry. + There are 28 symmetry adapted cartesian basis functions of A" symmetry. + There are 58 symmetry adapted basis functions of A' symmetry. + There are 28 symmetry adapted basis functions of A" symmetry. + 86 basis functions, 168 primitive gaussians, 90 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 56.0459244567 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 18:59:47 2019, MaxMem= 13421772800 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 86 RedAO= T EigKep= 5.42D-04 NBF= 58 28 + NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 58 28 + Leave Link 302 at Thu Apr 4 18:59:47 2019, MaxMem= 13421772800 cpu: 3.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 18:59:47 2019, MaxMem= 13421772800 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.97D-02 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -437.486433364715 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") + (A') (A') (A") + Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') + (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') + (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") + (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') + (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') + (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') + (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') + (A') (A") (A') + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Thu Apr 4 18:59:47 2019, MaxMem= 13421772800 cpu: 4.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=10738605. + IVT= 45818 IEndB= 45818 NGot= 13421772800 MDV= 13414595685 + LenX= 13414595685 LenY= 13414587144 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -437.629973771830 + DIIS: error= 2.55D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -437.629973771830 IErMin= 1 ErrMin= 2.55D-02 + ErrMax= 2.55D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-01 BMatP= 1.28D-01 + IDIUse=3 WtCom= 7.45D-01 WtEn= 2.55D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.483 Goal= None Shift= 0.000 + GapD= 0.483 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=6.94D-03 MaxDP=1.14D-01 OVMax= 1.26D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -437.710564347172 Delta-E= -0.080590575342 Rises=F Damp=F + DIIS: error= 1.49D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -437.710564347172 IErMin= 2 ErrMin= 1.49D-02 + ErrMax= 1.49D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-02 BMatP= 1.28D-01 + IDIUse=3 WtCom= 8.51D-01 WtEn= 1.49D-01 + Coeff-Com: 0.234D+00 0.766D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.199D+00 0.801D+00 + Gap= 0.398 Goal= None Shift= 0.000 + RMSDP=1.46D-03 MaxDP=3.38D-02 DE=-8.06D-02 OVMax= 4.49D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -437.729134424726 Delta-E= -0.018570077554 Rises=F Damp=F + DIIS: error= 3.06D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -437.729134424726 IErMin= 3 ErrMin= 3.06D-03 + ErrMax= 3.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.85D-04 BMatP= 1.89D-02 + IDIUse=3 WtCom= 9.69D-01 WtEn= 3.06D-02 + Coeff-Com: -0.253D-01 0.130D+00 0.896D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.245D-01 0.126D+00 0.899D+00 + Gap= 0.394 Goal= None Shift= 0.000 + RMSDP=3.70D-04 MaxDP=7.72D-03 DE=-1.86D-02 OVMax= 1.17D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -437.730223981726 Delta-E= -0.001089557000 Rises=F Damp=F + DIIS: error= 6.36D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -437.730223981726 IErMin= 4 ErrMin= 6.36D-04 + ErrMax= 6.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-05 BMatP= 8.85D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.36D-03 + Coeff-Com: -0.544D-03-0.349D-01-0.930D-01 0.113D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.541D-03-0.347D-01-0.924D-01 0.113D+01 + Gap= 0.392 Goal= None Shift= 0.000 + RMSDP=7.32D-05 MaxDP=1.00D-03 DE=-1.09D-03 OVMax= 2.44D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -437.730262177148 Delta-E= -0.000038195422 Rises=F Damp=F + DIIS: error= 1.11D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -437.730262177148 IErMin= 5 ErrMin= 1.11D-04 + ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-06 BMatP= 1.62D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 + Coeff-Com: 0.127D-02-0.783D-02-0.523D-01-0.774D-01 0.114D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.127D-02-0.783D-02-0.523D-01-0.773D-01 0.114D+01 + Gap= 0.392 Goal= None Shift= 0.000 + RMSDP=2.86D-05 MaxDP=5.44D-04 DE=-3.82D-05 OVMax= 8.83D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -437.730265399950 Delta-E= -0.000003222802 Rises=F Damp=F + DIIS: error= 2.52D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -437.730265399950 IErMin= 6 ErrMin= 2.52D-05 + ErrMax= 2.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-08 BMatP= 1.01D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.778D-04 0.220D-02 0.108D-01-0.178D-01-0.226D+00 0.123D+01 + Coeff: -0.778D-04 0.220D-02 0.108D-01-0.178D-01-0.226D+00 0.123D+01 + Gap= 0.392 Goal= None Shift= 0.000 + RMSDP=7.39D-06 MaxDP=9.66D-05 DE=-3.22D-06 OVMax= 1.99D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -437.730265554105 Delta-E= -0.000000154155 Rises=F Damp=F + DIIS: error= 7.26D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -437.730265554105 IErMin= 7 ErrMin= 7.26D-06 + ErrMax= 7.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-09 BMatP= 4.04D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.110D-03 0.449D-03 0.363D-02 0.688D-02-0.741D-01-0.372D-01 + Coeff-Com: 0.110D+01 + Coeff: -0.110D-03 0.449D-03 0.363D-02 0.688D-02-0.741D-01-0.372D-01 + Coeff: 0.110D+01 + Gap= 0.392 Goal= None Shift= 0.000 + RMSDP=1.90D-06 MaxDP=2.89D-05 DE=-1.54D-07 OVMax= 5.81D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -437.730265565750 Delta-E= -0.000000011644 Rises=F Damp=F + DIIS: error= 1.88D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -437.730265565750 IErMin= 8 ErrMin= 1.88D-06 + ErrMax= 1.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-10 BMatP= 3.40D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.224D-04-0.248D-03-0.140D-02-0.860D-04 0.332D-01-0.117D+00 + Coeff-Com: -0.107D+00 0.119D+01 + Coeff: 0.224D-04-0.248D-03-0.140D-02-0.860D-04 0.332D-01-0.117D+00 + Coeff: -0.107D+00 0.119D+01 + Gap= 0.392 Goal= None Shift= 0.000 + RMSDP=6.47D-07 MaxDP=8.17D-06 DE=-1.16D-08 OVMax= 2.38D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -437.730265566873 Delta-E= -0.000000001124 Rises=F Damp=F + DIIS: error= 3.99D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -437.730265566873 IErMin= 9 ErrMin= 3.99D-07 + ErrMax= 3.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-11 BMatP= 2.88D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.161D-05 0.474D-04 0.227D-03-0.724D-03-0.397D-02 0.339D-01 + Coeff-Com: -0.439D-01-0.301D+00 0.132D+01 + Coeff: -0.161D-05 0.474D-04 0.227D-03-0.724D-03-0.397D-02 0.339D-01 + Coeff: -0.439D-01-0.301D+00 0.132D+01 + Gap= 0.392 Goal= None Shift= 0.000 + RMSDP=1.74D-07 MaxDP=2.27D-06 DE=-1.12D-09 OVMax= 5.85D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -437.730265566937 Delta-E= -0.000000000063 Rises=F Damp=F + DIIS: error= 7.08D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -437.730265566937 IErMin=10 ErrMin= 7.08D-08 + ErrMax= 7.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-13 BMatP= 1.57D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.975D-06 0.113D-04 0.658D-04-0.298D-04-0.140D-02 0.549D-02 + Coeff-Com: 0.369D-02-0.549D-01 0.302D-01 0.102D+01 + Coeff: -0.975D-06 0.113D-04 0.658D-04-0.298D-04-0.140D-02 0.549D-02 + Coeff: 0.369D-02-0.549D-01 0.302D-01 0.102D+01 + Gap= 0.392 Goal= None Shift= 0.000 + RMSDP=2.44D-08 MaxDP=3.27D-07 DE=-6.33D-11 OVMax= 7.97D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -437.730265566940 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 2.84D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -437.730265566940 IErMin=11 ErrMin= 2.84D-08 + ErrMax= 2.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-14 BMatP= 4.76D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.249D-06-0.526D-05-0.251D-04 0.588D-04 0.488D-03-0.336D-02 + Coeff-Com: 0.308D-02 0.296D-01-0.102D+00-0.136D+00 0.121D+01 + Coeff: 0.249D-06-0.526D-05-0.251D-04 0.588D-04 0.488D-03-0.336D-02 + Coeff: 0.308D-02 0.296D-01-0.102D+00-0.136D+00 0.121D+01 + Gap= 0.392 Goal= None Shift= 0.000 + RMSDP=8.07D-09 MaxDP=1.09D-07 DE=-2.84D-12 OVMax= 1.93D-07 + + SCF Done: E(ROHF) = -437.730265567 A.U. after 11 cycles + NFock= 11 Conv=0.81D-08 -V/T= 2.0003 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 4.375977579290D+02 PE=-1.152059838926D+03 EE= 2.206858909730D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Thu Apr 4 18:59:48 2019, MaxMem= 13421772800 cpu: 18.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.97D-02 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.33D-04 + Largest core mixing into a valence orbital is 9.98D-05 + Largest valence mixing into a core orbital is 3.33D-04 + Largest core mixing into a valence orbital is 9.98D-05 + Range of M.O.s used for correlation: 7 86 + NBasis= 86 NAE= 13 NBE= 13 NFC= 6 NFV= 0 + NROrb= 80 NOA= 7 NOB= 7 NVA= 73 NVB= 73 + + **** Warning!!: The largest alpha MO coefficient is 0.16086998D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.16086998D+02 + + Singles contribution to E2= -0.3121498783D-14 + Leave Link 801 at Thu Apr 4 18:59:49 2019, MaxMem= 13421772800 cpu: 5.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 13421425424 + LASXX= 845490 LTotXX= 845490 LenRXX= 1733223 + LTotAB= 887733 MaxLAS= 1943760 LenRXY= 0 + NonZer= 2578713 LenScr= 4325376 LnRSAI= 1943760 + LnScr1= 3604480 LExtra= 0 Total= 11606839 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 13421425424 + LASXX= 845490 LTotXX= 845490 LenRXX= 1584998 + LTotAB= 739508 MaxLAS= 1943760 LenRXY= 0 + NonZer= 2430488 LenScr= 4325376 LnRSAI= 1943760 + LnScr1= 3604480 LExtra= 0 Total= 11458614 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1437372360D-01 E2= -0.3388666165D-01 + alpha-beta T2 = 0.9164011999D-01 E2= -0.2343761034D+00 + beta-beta T2 = 0.1437372360D-01 E2= -0.3388666165D-01 + ANorm= 0.1058483617D+01 + E2 = -0.3021494267D+00 EUMP2 = -0.43803241499361D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.43773026557D+03 E(PMP2)= -0.43803241499D+03 + Leave Link 804 at Thu Apr 4 18:59:49 2019, MaxMem= 13421772800 cpu: 20.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=10694217. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.38792516D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 8.5164376D-02 conv= 1.00D-05. + RLE energy= -0.2952982185 + E3= -0.31782353D-01 EROMP3= -0.43806419735D+03 + E4(SDQ)= -0.32355134D-02 ROMP4(SDQ)= -0.43806743286D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.29513926 E(Corr)= -438.02540483 + NORM(A)= 0.10555414D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.6600372D-01 conv= 1.00D-05. + RLE energy= -0.3026853238 + DE(Corr)= -0.32639173 E(CORR)= -438.05665729 Delta=-3.13D-02 + NORM(A)= 0.10583091D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.8429609D-01 conv= 1.00D-05. + RLE energy= -0.3213778899 + DE(Corr)= -0.32828557 E(CORR)= -438.05855113 Delta=-1.89D-03 + NORM(A)= 0.10667457D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.8518207D-01 conv= 1.00D-05. + RLE energy= -0.3384404042 + DE(Corr)= -0.33295533 E(CORR)= -438.06322090 Delta=-4.67D-03 + NORM(A)= 0.10761949D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.6164038D-02 conv= 1.00D-05. + RLE energy= -0.3375044409 + DE(Corr)= -0.33758809 E(CORR)= -438.06785366 Delta=-4.63D-03 + NORM(A)= 0.10757324D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.3295795D-03 conv= 1.00D-05. + RLE energy= -0.3373073693 + DE(Corr)= -0.33735355 E(CORR)= -438.06761911 Delta= 2.35D-04 + NORM(A)= 0.10756330D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 7.6160225D-04 conv= 1.00D-05. + RLE energy= -0.3373082851 + DE(Corr)= -0.33730707 E(CORR)= -438.06757264 Delta= 4.65D-05 + NORM(A)= 0.10756369D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.9865302D-04 conv= 1.00D-05. + RLE energy= -0.3373081348 + DE(Corr)= -0.33730907 E(CORR)= -438.06757464 Delta=-2.00D-06 + NORM(A)= 0.10756360D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 9.4668637D-05 conv= 1.00D-05. + RLE energy= -0.3373081836 + DE(Corr)= -0.33730776 E(CORR)= -438.06757333 Delta= 1.31D-06 + NORM(A)= 0.10756363D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.6248723D-05 conv= 1.00D-05. + RLE energy= -0.3373080220 + DE(Corr)= -0.33730802 E(CORR)= -438.06757358 Delta=-2.54D-07 + NORM(A)= 0.10756362D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.1178898D-05 conv= 1.00D-05. + RLE energy= -0.3373079249 + DE(Corr)= -0.33730793 E(CORR)= -438.06757350 Delta= 8.37D-08 + NORM(A)= 0.10756362D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.5335109D-06 conv= 1.00D-05. + RLE energy= -0.3373079106 + DE(Corr)= -0.33730791 E(CORR)= -438.06757348 Delta= 1.95D-08 + NORM(A)= 0.10756362D+01 + CI/CC converged in 12 iterations to DelEn= 1.95D-08 Conv= 1.00D-07 ErrA1= 3.53D-06 Conv= 1.00D-05 + Largest amplitude= 2.61D-02 + Time for triples= 3350.71 seconds. + T4(CCSD)= -0.10825693D-01 + T5(CCSD)= 0.23189776D-03 + CCSD(T)= -0.43807816728D+03 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 19:02:47 2019, MaxMem= 13421772800 cpu: 4096.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") + (A') (A') (A") + Virtual (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') + (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') + (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') + (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') + (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') + (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') + (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') + (A') (A") (A') + The electronic state is 1-A'. + Alpha occ. eigenvalues -- -91.95683 -11.26799 -8.95834 -6.64046 -6.63908 + Alpha occ. eigenvalues -- -6.63691 -1.03650 -0.86844 -0.60675 -0.59114 + Alpha occ. eigenvalues -- -0.52676 -0.45871 -0.35725 + Alpha virt. eigenvalues -- 0.03498 0.04972 0.05842 0.06276 0.10284 + Alpha virt. eigenvalues -- 0.11919 0.13821 0.14356 0.16100 0.16257 + Alpha virt. eigenvalues -- 0.16997 0.21460 0.24789 0.26331 0.26595 + Alpha virt. eigenvalues -- 0.28381 0.33141 0.34424 0.37379 0.38412 + Alpha virt. eigenvalues -- 0.41913 0.43988 0.44699 0.48550 0.49354 + Alpha virt. eigenvalues -- 0.51913 0.55121 0.55368 0.57216 0.58931 + Alpha virt. eigenvalues -- 0.60731 0.61854 0.63625 0.64248 0.66382 + Alpha virt. eigenvalues -- 0.66707 0.69239 0.76116 0.77449 0.93034 + Alpha virt. eigenvalues -- 0.95889 0.97802 1.02861 1.08056 1.10376 + Alpha virt. eigenvalues -- 1.16212 1.16655 1.21375 1.23164 1.26057 + Alpha virt. eigenvalues -- 1.32666 1.39838 1.41846 1.42428 1.66584 + Alpha virt. eigenvalues -- 1.77868 1.79794 1.87004 1.89521 1.91226 + Alpha virt. eigenvalues -- 2.05421 2.06417 2.10466 2.20351 2.21183 + Alpha virt. eigenvalues -- 2.22154 2.39100 2.43676 2.50768 2.54256 + Alpha virt. eigenvalues -- 2.82735 2.91682 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0.00337 0.00337 0.00000 + 44 10D+2 0.05507 0.02753 0.02753 0.00000 + 45 10D-2 0.00935 0.00467 0.00467 0.00000 + 46 11D 0 0.00172 0.00086 0.00086 0.00000 + 47 11D+1 0.00062 0.00031 0.00031 0.00000 + 48 11D-1 -0.00666 -0.00333 -0.00333 0.00000 + 49 11D+2 -0.01075 -0.00538 -0.00538 0.00000 + 50 11D-2 0.00197 0.00099 0.00099 0.00000 + 51 3 H 1S 0.70534 0.35267 0.35267 0.00000 + 52 2S 0.15300 0.07650 0.07650 0.00000 + 53 3S 0.00360 0.00180 0.00180 0.00000 + 54 4PX 0.02125 0.01062 0.01062 0.00000 + 55 4PY 0.00342 0.00171 0.00171 0.00000 + 56 4PZ 0.00849 0.00425 0.00425 0.00000 + 57 5PX -0.01079 -0.00540 -0.00540 0.00000 + 58 5PY -0.01453 -0.00726 -0.00726 0.00000 + 59 5PZ 0.02086 0.01043 0.01043 0.00000 + 60 4 H 1S 0.75440 0.37720 0.37720 0.00000 + 61 2S 0.29888 0.14944 0.14944 0.00000 + 62 3S 0.01415 0.00707 0.00707 0.00000 + 63 4PX 0.02033 0.01017 0.01017 0.00000 + 64 4PY 0.00509 0.00255 0.00255 0.00000 + 65 4PZ 0.00562 0.00281 0.00281 0.00000 + 66 5PX -0.00048 -0.00024 -0.00024 0.00000 + 67 5PY -0.02289 -0.01145 -0.01145 0.00000 + 68 5PZ -0.00276 -0.00138 -0.00138 0.00000 + 69 5 H 1S 0.75781 0.37891 0.37891 0.00000 + 70 2S 0.30659 0.15330 0.15330 0.00000 + 71 3S 0.00546 0.00273 0.00273 0.00000 + 72 4PX 0.00867 0.00433 0.00433 0.00000 + 73 4PY 0.00566 0.00283 0.00283 0.00000 + 74 4PZ 0.01630 0.00815 0.00815 0.00000 + 75 5PX -0.00736 -0.00368 -0.00368 0.00000 + 76 5PY -0.02036 -0.01018 -0.01018 0.00000 + 77 5PZ -0.00755 -0.00378 -0.00378 0.00000 + 78 6 H 1S 0.75781 0.37891 0.37891 0.00000 + 79 2S 0.30659 0.15330 0.15330 0.00000 + 80 3S 0.00546 0.00273 0.00273 0.00000 + 81 4PX 0.00867 0.00433 0.00433 0.00000 + 82 4PY 0.00566 0.00283 0.00283 0.00000 + 83 4PZ 0.01630 0.00815 0.00815 0.00000 + 84 5PX -0.00736 -0.00368 -0.00368 0.00000 + 85 5PY -0.02036 -0.01018 -0.01018 0.00000 + 86 5PZ -0.00755 -0.00378 -0.00378 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.589052 0.272337 -0.099250 0.438822 0.402138 0.402138 + 2 S 0.272337 15.533759 0.320371 -0.126822 -0.049159 -0.049159 + 3 H -0.099250 0.320371 0.703618 0.019484 -0.026789 -0.026789 + 4 H 0.438822 -0.126822 0.019484 0.918720 -0.088930 -0.088930 + 5 H 0.402138 -0.049159 -0.026789 -0.088930 0.962602 -0.134638 + 6 H 0.402138 -0.049159 -0.026789 -0.088930 -0.134638 0.962602 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C -0.005237 0.000000 + 2 S 0.098673 0.000000 + 3 H 0.109355 0.000000 + 4 H -0.072343 0.000000 + 5 H -0.065224 0.000000 + 6 H -0.065224 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C -0.208028 0.000000 + 2 S 0.208028 0.000000 + Electronic spatial extent (au): = 146.0888 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.7912 Y= 1.5292 Z= 0.0000 Tot= 1.7217 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -19.3695 YY= -20.5791 ZZ= -22.9815 + XY= -1.3328 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.6072 YY= 0.3976 ZZ= -2.0048 + XY= -1.3328 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.9338 YYY= 0.2630 ZZZ= 0.0000 XYY= 1.4505 + XXY= 0.0036 XXZ= 0.0000 XZZ= 0.9710 YZZ= 3.0451 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -34.9808 YYYY= -137.1138 ZZZZ= -37.7695 XXXY= -0.9080 + XXXZ= 0.0000 YYYX= 0.4974 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -27.9341 XXZZ= -12.9758 YYZZ= -29.5749 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.6584 + N-N= 5.604592445669D+01 E-N=-1.152059838872D+03 KE= 4.375977579290D+02 + Symmetry A' KE= 3.970558274828D+02 + Symmetry A" KE= 4.054193044619D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -91.956830 121.179076 + 2 O -11.267986 16.030087 + 3 O -8.958340 18.694355 + 4 O -6.640458 17.576367 + 5 O -6.639082 17.587110 + 6 O -6.636911 17.604841 + 7 O -1.036501 1.655207 + 8 O -0.868437 1.734090 + 9 O -0.606748 1.068622 + 10 O -0.591137 0.971356 + 11 O -0.526757 1.334396 + 12 O -0.458712 1.668604 + 13 O -0.357252 1.694769 + 14 V 0.034980 0.107938 + 15 V 0.049723 0.106011 + 16 V 0.058423 0.084191 + 17 V 0.062761 0.113336 + 18 V 0.102844 0.209633 + 19 V 0.119186 0.202634 + 20 V 0.138210 0.184840 + 21 V 0.143557 0.227059 + 22 V 0.160998 0.232640 + 23 V 0.162575 0.420892 + 24 V 0.169970 0.336997 + 25 V 0.214603 0.802929 + 26 V 0.247889 1.022830 + 27 V 0.263313 0.521483 + 28 V 0.265950 0.618438 + 29 V 0.283815 0.761306 + 30 V 0.331410 0.570522 + 31 V 0.344242 0.584366 + 32 V 0.373787 0.508646 + 33 V 0.384116 0.672443 + 34 V 0.419130 0.673060 + 35 V 0.439877 0.725603 + 36 V 0.446993 0.655748 + 37 V 0.485495 0.747583 + 38 V 0.493537 0.568315 + 39 V 0.519126 0.698126 + 40 V 0.551213 1.026087 + 41 V 0.553683 0.766365 + 42 V 0.572158 0.749622 + 43 V 0.589310 1.003754 + 44 V 0.607309 0.953306 + 45 V 0.618538 1.267654 + 46 V 0.636250 0.919394 + 47 V 0.642482 0.928886 + 48 V 0.663817 0.867769 + 49 V 0.667073 0.843616 + 50 V 0.692386 1.046761 + 51 V 0.761164 1.125392 + 52 V 0.774487 1.154560 + 53 V 0.930341 2.402021 + 54 V 0.958891 2.749704 + 55 V 0.978020 2.399192 + 56 V 1.028613 2.032597 + 57 V 1.080562 2.298385 + 58 V 1.103756 2.245481 + 59 V 1.162116 2.235432 + 60 V 1.166551 1.936511 + 61 V 1.213746 1.897655 + 62 V 1.231636 2.196206 + 63 V 1.260565 2.035911 + 64 V 1.326663 2.350652 + 65 V 1.398385 2.752315 + 66 V 1.418457 2.157629 + 67 V 1.424279 2.264237 + 68 V 1.665838 3.263783 + 69 V 1.778683 2.278227 + 70 V 1.797941 2.332298 + 71 V 1.870039 2.245230 + 72 V 1.895214 2.346358 + 73 V 1.912265 2.380280 + 74 V 2.054210 2.495571 + 75 V 2.064167 2.791966 + 76 V 2.104659 2.645636 + 77 V 2.203508 3.049234 + 78 V 2.211831 3.036747 + 79 V 2.221543 3.185452 + 80 V 2.391000 3.553498 + 81 V 2.436763 3.130972 + 82 V 2.507678 2.972749 + 83 V 2.542560 3.068168 + 84 V 2.827350 4.162030 + 85 V 2.916824 4.435308 + 86 V 2.941748 4.417159 + Total kinetic energy from orbitals= 4.375977579290D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 S(33) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + 6 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 S(33) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 19:02:47 2019, MaxMem= 13421772800 cpu: 5.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\C1H4S1\LOOS\04-Apr-20 + 19\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\C\S,1,1.82939 + 003\H,2,1.34584251,1,97.1035912\H,1,1.09139903,2,106.02325623,3,180.,0 + \X,1,1.,2,129.48465195,3,0.,0\H,1,1.09069821,5,55.21415843,2,90.,0\H,1 + ,1.09069821,5,55.21415843,2,-90.,0\\Version=ES64L-G09RevD.01\State=1-A + '\HF=-437.7302656\MP2=-438.032415\MP3=-438.0641973\PUHF=-437.7302656\P + MP2-0=-438.032415\MP4SDQ=-438.0674329\CCSD=-438.0675735\CCSD(T)=-438.0 + 781673\RMSD=8.073e-09\PG=CS [SG(C1H2S1),X(H2)]\\@ + + + Cherishing children is the mark of a civilized society. + -- Joan Ganz Cooney + Job cpu time: 0 days 1 hours 9 minutes 23.9 seconds. + File lengths (MBytes): RWF= 183 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 19:02:47 2019. diff --git a/G09/Large_core/Molecules/avdz/HCN.out b/G09/Large_core/Molecules/avdz/HCN.out new file mode 100644 index 0000000..ec2d483 --- /dev/null +++ b/G09/Large_core/Molecules/avdz/HCN.out @@ -0,0 +1,2545 @@ + Entering Gaussian System, Link 0=g09 + Input=HCN.inp + Output=HCN.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-106194.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 106195. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 19:02:47 2019, MaxMem= 13421772800 cpu: 1.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + N 1 AB + X 1 1. 2 90. + H 1 AH 3 90. 2 180. 0 + Variables: + AB 1.15174 + AH 1.06659 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 12 14 1 + AtmWgt= 12.0000000 14.0030740 1.0078250 + NucSpn= 0 2 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 2.0440000 0.0000000 + NMagM= 0.0000000 0.4037610 2.7928460 + AtZNuc= 6.0000000 7.0000000 1.0000000 + Leave Link 101 at Thu Apr 4 19:02:47 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 7 0 0.000000 0.000000 1.151742 + 3 1 0 0.000000 0.000000 -1.066588 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 C 0.000000 + 2 N 1.151742 0.000000 + 3 H 1.066588 2.218330 0.000000 + Stoichiometry CHN + Framework group C*V[C*(HCN)] + Deg. of freedom 2 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 -0.499686 + 2 7 0 0.000000 0.000000 0.652056 + 3 1 0 0.000000 0.000000 -1.566274 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 44.5944070 44.5944070 + Leave Link 202 at Thu Apr 4 19:02:47 2019, MaxMem= 13421772800 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 57 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -0.944269888159 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -0.944269888159 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -0.944269888159 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -0.944269888159 + 0.4690000000D-01 0.1000000000D+01 + Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -0.944269888159 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 -0.944269888159 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -0.944269888159 + 0.4041000000D-01 0.1000000000D+01 + Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -0.944269888159 + 0.5500000000D+00 0.1000000000D+01 + Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -0.944269888159 + 0.1510000000D+00 0.1000000000D+01 + Atom N2 Shell 10 S 7 bf 24 - 24 0.000000000000 0.000000000000 1.232206897508 + 0.9046000000D+04 0.7017087426D-03 + 0.1357000000D+04 0.5402998803D-02 + 0.3093000000D+03 0.2747295103D-01 + 0.8773000000D+02 0.1035145797D+00 + 0.2856000000D+02 0.2795865786D+00 + 0.1021000000D+02 0.4513172405D+00 + 0.3838000000D+01 0.2806268749D+00 + Atom N2 Shell 11 S 7 bf 25 - 25 0.000000000000 0.000000000000 1.232206897508 + 0.9046000000D+04 0.7774467966D-05 + 0.3093000000D+03 0.3007420716D-03 + 0.8773000000D+02 -0.2800165487D-02 + 0.2856000000D+02 -0.9897085049D-02 + 0.1021000000D+02 -0.1143311135D+00 + 0.3838000000D+01 -0.1181623826D+00 + 0.7466000000D+00 0.1097868854D+01 + Atom N2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 1.232206897508 + 0.2248000000D+00 0.1000000000D+01 + Atom N2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 1.232206897508 + 0.6124000000D-01 0.1000000000D+01 + Atom N2 Shell 14 P 3 bf 28 - 30 0.000000000000 0.000000000000 1.232206897508 + 0.1355000000D+02 0.5890567677D-01 + 0.2917000000D+01 0.3204611067D+00 + 0.7973000000D+00 0.7530420618D+00 + Atom N2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 1.232206897508 + 0.2185000000D+00 0.1000000000D+01 + Atom N2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 1.232206897508 + 0.5611000000D-01 0.1000000000D+01 + Atom N2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 1.232206897508 + 0.8170000000D+00 0.1000000000D+01 + Atom N2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 1.232206897508 + 0.2300000000D+00 0.1000000000D+01 + Atom H3 Shell 19 S 3 bf 47 - 47 0.000000000000 0.000000000000 -2.959828953603 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 20 S 1 bf 48 - 48 0.000000000000 0.000000000000 -2.959828953603 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 21 S 1 bf 49 - 49 0.000000000000 0.000000000000 -2.959828953603 + 0.2974000000D-01 0.1000000000D+01 + Atom H3 Shell 22 P 1 bf 50 - 52 0.000000000000 0.000000000000 -2.959828953603 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 23 P 1 bf 53 - 55 0.000000000000 0.000000000000 -2.959828953603 + 0.1410000000D+00 0.1000000000D+01 + There are 31 symmetry adapted cartesian basis functions of A1 symmetry. + There are 4 symmetry adapted cartesian basis functions of A2 symmetry. + There are 12 symmetry adapted cartesian basis functions of B1 symmetry. + There are 12 symmetry adapted cartesian basis functions of B2 symmetry. + There are 27 symmetry adapted basis functions of A1 symmetry. + There are 4 symmetry adapted basis functions of A2 symmetry. + There are 12 symmetry adapted basis functions of B1 symmetry. + There are 12 symmetry adapted basis functions of B2 symmetry. + 55 basis functions, 97 primitive gaussians, 59 cartesian basis functions + 7 alpha electrons 7 beta electrons + nuclear repulsion energy 23.9439169600 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 19:02:47 2019, MaxMem= 13421772800 cpu: 0.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 55 RedAO= T EigKep= 1.29D-03 NBF= 27 4 12 12 + NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 27 4 12 12 + Leave Link 302 at Thu Apr 4 19:02:47 2019, MaxMem= 13421772800 cpu: 3.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 19:02:48 2019, MaxMem= 13421772800 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.97D-02 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -92.9254355439532 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) + Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) + (PI) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) + (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) + (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) + (SG) (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Thu Apr 4 19:02:48 2019, MaxMem= 13421772800 cpu: 4.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2069411. + IVT= 30928 IEndB= 30928 NGot= 13421772800 MDV= 13421099120 + LenX= 13421099120 LenY= 13421095198 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -92.8308589224720 + DIIS: error= 2.96D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -92.8308589224720 IErMin= 1 ErrMin= 2.96D-02 + ErrMax= 2.96D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.77D-02 BMatP= 7.77D-02 + IDIUse=3 WtCom= 7.04D-01 WtEn= 2.96D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.482 Goal= None Shift= 0.000 + GapD= 0.482 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=9.47D-03 MaxDP=1.01D-01 OVMax= 1.06D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -92.8747054455136 Delta-E= -0.043846523042 Rises=F Damp=F + DIIS: error= 1.64D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -92.8747054455136 IErMin= 2 ErrMin= 1.64D-02 + ErrMax= 1.64D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-02 BMatP= 7.77D-02 + IDIUse=3 WtCom= 8.36D-01 WtEn= 1.64D-01 + Coeff-Com: 0.246D+00 0.754D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.206D+00 0.794D+00 + Gap= 0.536 Goal= None Shift= 0.000 + RMSDP=2.25D-03 MaxDP=3.25D-02 DE=-4.38D-02 OVMax= 5.21D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -92.8846235760376 Delta-E= -0.009918130524 Rises=F Damp=F + DIIS: error= 8.61D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -92.8846235760376 IErMin= 3 ErrMin= 8.61D-03 + ErrMax= 8.61D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-03 BMatP= 1.50D-02 + IDIUse=3 WtCom= 9.14D-01 WtEn= 8.61D-02 + Coeff-Com: -0.342D-02 0.310D+00 0.693D+00 + Coeff-En: 0.000D+00 0.790D-01 0.921D+00 + Coeff: -0.312D-02 0.290D+00 0.713D+00 + Gap= 0.530 Goal= None Shift= 0.000 + RMSDP=7.91D-04 MaxDP=1.31D-02 DE=-9.92D-03 OVMax= 2.16D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -92.8875068307207 Delta-E= -0.002883254683 Rises=F Damp=F + DIIS: error= 1.00D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -92.8875068307207 IErMin= 4 ErrMin= 1.00D-03 + ErrMax= 1.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-04 BMatP= 3.43D-03 + IDIUse=3 WtCom= 9.90D-01 WtEn= 1.00D-02 + Coeff-Com: -0.128D-01 0.799D-02 0.165D+00 0.840D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.126D-01 0.791D-02 0.163D+00 0.841D+00 + Gap= 0.526 Goal= None Shift= 0.000 + RMSDP=2.40D-04 MaxDP=2.38D-03 DE=-2.88D-03 OVMax= 3.00D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -92.8876072991349 Delta-E= -0.000100468414 Rises=F Damp=F + DIIS: error= 1.95D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -92.8876072991349 IErMin= 5 ErrMin= 1.95D-04 + ErrMax= 1.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-06 BMatP= 1.02D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.95D-03 + Coeff-Com: 0.364D-02-0.154D-01-0.743D-01-0.239D+00 0.133D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.363D-02-0.154D-01-0.741D-01-0.239D+00 0.132D+01 + Gap= 0.526 Goal= None Shift= 0.000 + RMSDP=7.42D-05 MaxDP=1.25D-03 DE=-1.00D-04 OVMax= 1.34D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -92.8876113914239 Delta-E= -0.000004092289 Rises=F Damp=F + DIIS: error= 2.83D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -92.8876113914239 IErMin= 6 ErrMin= 2.83D-05 + ErrMax= 2.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-08 BMatP= 1.69D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.542D-03 0.244D-02 0.133D-01 0.343D-01-0.274D+00 0.122D+01 + Coeff: -0.542D-03 0.244D-02 0.133D-01 0.343D-01-0.274D+00 0.122D+01 + Gap= 0.526 Goal= None Shift= 0.000 + RMSDP=8.02D-06 MaxDP=1.13D-04 DE=-4.09D-06 OVMax= 1.71D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -92.8876114559919 Delta-E= -0.000000064568 Rises=F Damp=F + DIIS: error= 5.35D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -92.8876114559919 IErMin= 7 ErrMin= 5.35D-06 + ErrMax= 5.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-09 BMatP= 3.14D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.574D-04-0.234D-03-0.132D-02-0.444D-02 0.396D-01-0.335D+00 + Coeff-Com: 0.130D+01 + Coeff: 0.574D-04-0.234D-03-0.132D-02-0.444D-02 0.396D-01-0.335D+00 + Coeff: 0.130D+01 + Gap= 0.526 Goal= None Shift= 0.000 + RMSDP=1.35D-06 MaxDP=1.88D-05 DE=-6.46D-08 OVMax= 2.47D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -92.8876114582866 Delta-E= -0.000000002295 Rises=F Damp=F + DIIS: error= 1.34D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -92.8876114582866 IErMin= 8 ErrMin= 1.34D-06 + ErrMax= 1.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-11 BMatP= 1.34D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.414D-05-0.990D-05 0.101D-03 0.174D-03-0.440D-02 0.830D-01 + Coeff-Com: -0.486D+00 0.141D+01 + Coeff: -0.414D-05-0.990D-05 0.101D-03 0.174D-03-0.440D-02 0.830D-01 + Coeff: -0.486D+00 0.141D+01 + Gap= 0.526 Goal= None Shift= 0.000 + RMSDP=2.82D-07 MaxDP=4.09D-06 DE=-2.29D-09 OVMax= 4.98D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -92.8876114583756 Delta-E= -0.000000000089 Rises=F Damp=F + DIIS: error= 1.49D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -92.8876114583756 IErMin= 9 ErrMin= 1.49D-07 + ErrMax= 1.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-13 BMatP= 5.91D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.312D-07 0.812D-05 0.591D-05 0.402D-04 0.426D-03-0.176D-01 + Coeff-Com: 0.116D+00-0.410D+00 0.131D+01 + Coeff: 0.312D-07 0.812D-05 0.591D-05 0.402D-04 0.426D-03-0.176D-01 + Coeff: 0.116D+00-0.410D+00 0.131D+01 + Gap= 0.526 Goal= None Shift= 0.000 + RMSDP=3.63D-08 MaxDP=4.49D-07 DE=-8.90D-11 OVMax= 7.29D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -92.8876114583762 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.02D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -92.8876114583762 IErMin=10 ErrMin= 1.02D-08 + ErrMax= 1.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.28D-15 BMatP= 4.66D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.145D-06-0.203D-05-0.529D-05-0.191D-04 0.205D-04 0.270D-02 + Coeff-Com: -0.197D-01 0.775D-01-0.326D+00 0.127D+01 + Coeff: 0.145D-06-0.203D-05-0.529D-05-0.191D-04 0.205D-04 0.270D-02 + Coeff: -0.197D-01 0.775D-01-0.326D+00 0.127D+01 + Gap= 0.526 Goal= None Shift= 0.000 + RMSDP=5.47D-09 MaxDP=1.31D-07 DE=-6.11D-13 OVMax= 6.69D-08 + + SCF Done: E(ROHF) = -92.8876114584 A.U. after 10 cycles + NFock= 10 Conv=0.55D-08 -V/T= 2.0024 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 9.266137766441D+01 PE=-2.652331351861D+02 EE= 5.574022910327D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Thu Apr 4 19:02:48 2019, MaxMem= 13421772800 cpu: 10.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.97D-02 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.11D-04 + Largest core mixing into a valence orbital is 4.05D-05 + Largest valence mixing into a core orbital is 1.11D-04 + Largest core mixing into a valence orbital is 4.05D-05 + Range of M.O.s used for correlation: 3 55 + NBasis= 55 NAE= 7 NBE= 7 NFC= 2 NFV= 0 + NROrb= 53 NOA= 5 NOB= 5 NVA= 48 NVB= 48 + + **** Warning!!: The largest alpha MO coefficient is 0.13383382D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.13383382D+02 + + Singles contribution to E2= -0.5682194050D-16 + Leave Link 801 at Thu Apr 4 19:02:49 2019, MaxMem= 13421772800 cpu: 3.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 5 LenV= 13421542167 + LASXX= 90889 LTotXX= 90889 LenRXX= 90889 + LTotAB= 98828 MaxLAS= 469050 LenRXY= 469050 + NonZer= 491310 LenScr= 1441792 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2001731 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 5 LenV= 13421542167 + LASXX= 90889 LTotXX= 90889 LenRXX= 469050 + LTotAB= 80699 MaxLAS= 469050 LenRXY= 80699 + NonZer= 491310 LenScr= 1441792 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1991541 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1479767342D-01 E2= -0.3751487736D-01 + alpha-beta T2 = 0.8447047252D-01 E2= -0.2190009477D+00 + beta-beta T2 = 0.1479767342D-01 E2= -0.3751487736D-01 + ANorm= 0.1055493164D+01 + E2 = -0.2940307024D+00 EUMP2 = -0.93181642160806D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.92887611458D+02 E(PMP2)= -0.93181642161D+02 + Leave Link 804 at Thu Apr 4 19:02:49 2019, MaxMem= 13421772800 cpu: 11.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2012955. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + MP4(R+Q)= 0.93347790D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.2610425D-02 conv= 1.00D-05. + RLE energy= -0.2872296120 + E3= -0.23726508D-02 EROMP3= -0.93184014812D+02 + E4(SDQ)= -0.62850936D-02 ROMP4(SDQ)= -0.93190299905D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.28706857 E(Corr)= -93.174680033 + NORM(A)= 0.10524215D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.6794011D-01 conv= 1.00D-05. + RLE energy= -0.2877012861 + DE(Corr)= -0.28929641 E(CORR)= -93.176907869 Delta=-2.23D-03 + NORM(A)= 0.10523761D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.9888639D-01 conv= 1.00D-05. + RLE energy= -0.2974866795 + DE(Corr)= -0.29160799 E(CORR)= -93.179219449 Delta=-2.31D-03 + NORM(A)= 0.10577935D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.1427389D-01 conv= 1.00D-05. + RLE energy= -0.3030931511 + DE(Corr)= -0.29814276 E(CORR)= -93.185754218 Delta=-6.53D-03 + NORM(A)= 0.10635379D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.7162323D-02 conv= 1.00D-05. + RLE energy= -0.3020766664 + DE(Corr)= -0.30312714 E(CORR)= -93.190738601 Delta=-4.98D-03 + NORM(A)= 0.10626240D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.0377125D-02 conv= 1.00D-05. + RLE energy= -0.3024006796 + DE(Corr)= -0.30205543 E(CORR)= -93.189666889 Delta= 1.07D-03 + NORM(A)= 0.10630402D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.1975750D-03 conv= 1.00D-05. + RLE energy= -0.3023976077 + DE(Corr)= -0.30240354 E(CORR)= -93.190014999 Delta=-3.48D-04 + NORM(A)= 0.10630424D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.3310111D-04 conv= 1.00D-05. + RLE energy= -0.3024037298 + DE(Corr)= -0.30240514 E(CORR)= -93.190016596 Delta=-1.60D-06 + NORM(A)= 0.10630429D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.1031331D-04 conv= 1.00D-05. + RLE energy= -0.3024033635 + DE(Corr)= -0.30240270 E(CORR)= -93.190014159 Delta= 2.44D-06 + NORM(A)= 0.10630428D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.0892928D-05 conv= 1.00D-05. + RLE energy= -0.3024030880 + DE(Corr)= -0.30240323 E(CORR)= -93.190014689 Delta=-5.30D-07 + NORM(A)= 0.10630427D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.2485411D-05 conv= 1.00D-05. + RLE energy= -0.3024033064 + DE(Corr)= -0.30240324 E(CORR)= -93.190014701 Delta=-1.12D-08 + NORM(A)= 0.10630427D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.0364238D-06 conv= 1.00D-05. + RLE energy= -0.3024032678 + DE(Corr)= -0.30240326 E(CORR)= -93.190014722 Delta=-2.11D-08 + NORM(A)= 0.10630427D+01 + CI/CC converged in 12 iterations to DelEn=-2.11D-08 Conv= 1.00D-07 ErrA1= 3.04D-06 Conv= 1.00D-05 + Largest amplitude= 4.43D-02 + Time for triples= 2191.96 seconds. + T4(CCSD)= -0.13953752D-01 + T5(CCSD)= 0.65007758D-03 + CCSD(T)= -0.93203318396D+02 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 19:04:35 2019, MaxMem= 13421772800 cpu: 2440.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) + (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) + (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) + (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) + (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) + (SG) (SG) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -15.61089 -11.30311 -1.24241 -0.81256 -0.58204 + Alpha occ. eigenvalues -- -0.49732 -0.49732 + Alpha virt. eigenvalues -- 0.02889 0.08247 0.08426 0.08426 0.15716 + Alpha virt. eigenvalues -- 0.16076 0.16076 0.18186 0.24580 0.24580 + Alpha virt. eigenvalues -- 0.27049 0.33917 0.41436 0.41436 0.43166 + Alpha virt. eigenvalues -- 0.43166 0.49799 0.57366 0.65350 0.65350 + Alpha virt. eigenvalues -- 0.76387 0.82076 0.82076 0.82172 0.82172 + Alpha virt. eigenvalues -- 0.87170 1.00042 1.00042 1.09538 1.30377 + Alpha virt. eigenvalues -- 1.51936 1.58999 1.58999 1.63563 1.63563 + Alpha virt. eigenvalues -- 1.68625 1.68625 1.90259 2.22571 2.22571 + Alpha virt. eigenvalues -- 2.34366 2.58240 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0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 0.00000 -0.00096 0.00000 0.00000 + 48 2S 0.00000 0.00000 -0.01073 0.00000 0.00000 + 49 3S 0.00000 0.00000 -0.00118 0.00000 0.00000 + 50 4PX 0.00035 0.00000 0.00000 0.00009 0.00000 + 51 4PY 0.00000 0.00035 0.00000 0.00000 0.00009 + 52 4PZ 0.00000 0.00000 0.00053 0.00000 0.00000 + 53 5PX -0.00239 0.00000 0.00000 -0.00048 0.00000 + 54 5PY 0.00000 -0.00239 0.00000 0.00000 -0.00048 + 55 5PZ 0.00000 0.00000 -0.00290 0.00000 0.00000 + 36 37 38 39 40 + 36 7PZ 0.00276 + 37 8D 0 0.00000 0.00296 + 38 8D+1 0.00000 0.00000 0.00271 + 39 8D-1 0.00000 0.00000 0.00000 0.00271 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 -0.00095 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00099 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00099 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00351 -0.00011 0.00000 0.00000 0.00000 + 48 2S 0.01045 -0.00067 0.00000 0.00000 0.00000 + 49 3S 0.00110 -0.00001 0.00000 0.00000 0.00000 + 50 4PX 0.00000 0.00000 0.00001 0.00000 0.00000 + 51 4PY 0.00000 0.00000 0.00000 0.00001 0.00000 + 52 4PZ 0.00002 0.00001 0.00000 0.00000 0.00000 + 53 5PX 0.00000 0.00000 -0.00008 0.00000 0.00000 + 54 5PY 0.00000 0.00000 0.00000 -0.00008 0.00000 + 55 5PZ 0.00081 -0.00031 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8D-2 0.00000 + 42 9D 0 0.00000 0.00188 + 43 9D+1 0.00000 0.00000 0.00135 + 44 9D-1 0.00000 0.00000 0.00000 0.00135 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.00000 0.00413 0.00000 0.00000 0.00000 + 48 2S 0.00000 0.00414 0.00000 0.00000 0.00000 + 49 3S 0.00000 0.00009 0.00000 0.00000 0.00000 + 50 4PX 0.00000 0.00000 0.00009 0.00000 0.00000 + 51 4PY 0.00000 0.00000 0.00000 0.00009 0.00000 + 52 4PZ 0.00000 0.00028 0.00000 0.00000 0.00000 + 53 5PX 0.00000 0.00000 -0.00031 0.00000 0.00000 + 54 5PY 0.00000 0.00000 0.00000 -0.00031 0.00000 + 55 5PZ 0.00000 0.00084 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 9D-2 0.00000 + 47 3 H 1S 0.00000 0.36000 + 48 2S 0.00000 0.12114 0.14354 + 49 3S 0.00000 0.00717 0.01404 0.00285 + 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00060 + 51 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00031 + 54 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 4PY 0.00060 + 52 4PZ 0.00000 0.00338 + 53 5PX 0.00000 0.00000 0.00074 + 54 5PY -0.00031 0.00000 0.00000 0.00074 + 55 5PZ 0.00000 0.00123 0.00000 0.00000 0.01112 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99932 0.99966 0.99966 0.00000 + 2 2S 0.69722 0.34861 0.34861 0.00000 + 3 3S 0.44073 0.22037 0.22037 0.00000 + 4 4S -0.03628 -0.01814 -0.01814 0.00000 + 5 5PX 0.55620 0.27810 0.27810 0.00000 + 6 5PY 0.55620 0.27810 0.27810 0.00000 + 7 5PZ 0.82946 0.41473 0.41473 0.00000 + 8 6PX 0.30143 0.15071 0.15071 0.00000 + 9 6PY 0.30143 0.15071 0.15071 0.00000 + 10 6PZ -0.01784 -0.00892 -0.00892 0.00000 + 11 7PX 0.00900 0.00450 0.00450 0.00000 + 12 7PY 0.00900 0.00450 0.00450 0.00000 + 13 7PZ -0.00940 -0.00470 -0.00470 0.00000 + 14 8D 0 0.01598 0.00799 0.00799 0.00000 + 15 8D+1 0.02345 0.01173 0.01173 0.00000 + 16 8D-1 0.02345 0.01173 0.01173 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.01413 -0.00707 -0.00707 0.00000 + 20 9D+1 -0.01784 -0.00892 -0.00892 0.00000 + 21 9D-1 -0.01784 -0.00892 -0.00892 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 1.99959 0.99979 0.99979 0.00000 + 25 2S 0.82705 0.41352 0.41352 0.00000 + 26 3S 0.95900 0.47950 0.47950 0.00000 + 27 4S 0.08412 0.04206 0.04206 0.00000 + 28 5PX 0.59932 0.29966 0.29966 0.00000 + 29 5PY 0.59932 0.29966 0.29966 0.00000 + 30 5PZ 0.93363 0.46682 0.46682 0.00000 + 31 6PX 0.47369 0.23684 0.23684 0.00000 + 32 6PY 0.47369 0.23684 0.23684 0.00000 + 33 6PZ 0.32986 0.16493 0.16493 0.00000 + 34 7PX 0.02983 0.01491 0.01491 0.00000 + 35 7PY 0.02983 0.01491 0.01491 0.00000 + 36 7PZ -0.00843 -0.00422 -0.00422 0.00000 + 37 8D 0 0.01470 0.00735 0.00735 0.00000 + 38 8D+1 0.01555 0.00777 0.00777 0.00000 + 39 8D-1 0.01555 0.00777 0.00777 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00799 0.00400 0.00400 0.00000 + 43 9D+1 0.01815 0.00907 0.00907 0.00000 + 44 9D-1 0.01815 0.00907 0.00907 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 + 47 3 H 1S 0.72203 0.36101 0.36101 0.00000 + 48 2S 0.22125 0.11063 0.11063 0.00000 + 49 3S 0.01236 0.00618 0.00618 0.00000 + 50 4PX 0.00601 0.00300 0.00300 0.00000 + 51 4PY 0.00601 0.00300 0.00300 0.00000 + 52 4PZ 0.02702 0.01351 0.01351 0.00000 + 53 5PX -0.01478 -0.00739 -0.00739 0.00000 + 54 5PY -0.01478 -0.00739 -0.00739 0.00000 + 55 5PZ -0.03524 -0.01762 -0.01762 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 C 4.862137 0.683280 0.104144 + 2 N 0.683280 6.721026 0.016255 + 3 H 0.104144 0.016255 0.809477 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 C 0.000000 0.000000 0.000000 + 2 N 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C 0.350438 0.000000 + 2 N -0.420562 0.000000 + 3 H 0.070123 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.420562 0.000000 + 2 N -0.420562 0.000000 + Electronic spatial extent (au): = 49.6958 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -3.2965 Tot= 3.2965 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -11.9833 YY= -11.9833 ZZ= -9.6015 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.7939 YY= -0.7939 ZZ= 1.5878 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -8.1498 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.4493 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.4493 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -12.5442 YYYY= -12.5442 ZZZZ= -35.2467 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -4.1814 XXZZ= -9.2240 YYZZ= -9.2240 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.394391696004D+01 E-N=-2.652331350688D+02 KE= 9.266137766441D+01 + Symmetry A1 KE= 8.730642528539D+01 + Symmetry A2 KE= 3.377852581189D-51 + Symmetry B1 KE= 2.677476189512D+00 + Symmetry B2 KE= 2.677476189512D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -15.610891 22.132359 + 2 O -11.303111 16.023828 + 3 O -1.242415 2.261247 + 4 O -0.812557 1.285816 + 5 O -0.582043 1.949963 + 6 O -0.497316 1.338738 + 7 O -0.497316 1.338738 + 8 V 0.028889 0.078994 + 9 V 0.082469 0.151299 + 10 V 0.084263 0.249088 + 11 V 0.084263 0.249088 + 12 V 0.157163 0.274471 + 13 V 0.160758 0.583094 + 14 V 0.160758 0.583094 + 15 V 0.181863 0.316812 + 16 V 0.245799 0.854864 + 17 V 0.245799 0.854864 + 18 V 0.270489 0.699029 + 19 V 0.339172 0.568304 + 20 V 0.414361 0.723850 + 21 V 0.414361 0.723850 + 22 V 0.431659 0.523464 + 23 V 0.431659 0.523464 + 24 V 0.497988 0.798555 + 25 V 0.573657 1.111020 + 26 V 0.653503 1.010653 + 27 V 0.653503 1.010653 + 28 V 0.763873 1.218966 + 29 V 0.820763 0.911594 + 30 V 0.820763 0.911594 + 31 V 0.821719 1.295584 + 32 V 0.821719 1.295584 + 33 V 0.871700 1.806502 + 34 V 1.000425 2.100568 + 35 V 1.000425 2.100568 + 36 V 1.095375 1.963455 + 37 V 1.303769 3.118700 + 38 V 1.519358 2.717162 + 39 V 1.589994 2.384138 + 40 V 1.589994 2.384138 + 41 V 1.635635 2.196517 + 42 V 1.635635 2.196517 + 43 V 1.686253 3.309100 + 44 V 1.686253 3.309100 + 45 V 1.902585 3.069334 + 46 V 2.225713 2.864343 + 47 V 2.225713 2.864343 + 48 V 2.343656 3.452068 + 49 V 2.582402 3.383551 + 50 V 2.582402 3.383551 + 51 V 2.623483 4.002348 + 52 V 2.965534 3.861548 + 53 V 2.965534 3.861548 + 54 V 3.420444 5.252858 + 55 V 3.739799 6.207534 + Total kinetic energy from orbitals= 9.266137766441D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 N(14) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 19:04:35 2019, MaxMem= 13421772800 cpu: 4.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\C1H1N1\LOOS\04-Apr-20 + 19\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\C\N,1,1.15174 + 191\X,1,1.,2,90.\H,1,1.06658792,3,90.,2,180.,0\\Version=ES64L-G09RevD. + 01\State=1-SG\HF=-92.8876115\MP2=-93.1816422\MP3=-93.1840148\PUHF=-92. + 8876115\PMP2-0=-93.1816422\MP4SDQ=-93.1902999\CCSD=-93.1900147\CCSD(T) + =-93.2033184\RMSD=5.466e-09\PG=C*V [C*(H1C1N1)]\\@ + + + The number of Unix installations has grown to 10, + with more expected. + -- The Unix Programmer's Manual, + 2nd Edition, June, 1972. + Job cpu time: 0 days 0 hours 41 minutes 28.0 seconds. + File lengths (MBytes): RWF= 96 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 19:04:35 2019. diff --git a/G09/Large_core/Molecules/avdz/HCO.out b/G09/Large_core/Molecules/avdz/HCO.out new file mode 100644 index 0000000..b477747 --- /dev/null +++ b/G09/Large_core/Molecules/avdz/HCO.out @@ -0,0 +1,2680 @@ + Entering Gaussian System, Link 0=g09 + Input=HCO.inp + Output=HCO.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-106496.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 106497. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 19:04:35 2019, MaxMem= 13421772800 cpu: 1.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + C + O 1 CO + H 1 CH 2 HCO + Variables: + CO 1.17621 + CH 1.1286 + HCO 124.03532 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 12 16 1 + AtmWgt= 12.0000000 15.9949146 1.0078250 + NucSpn= 0 0 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 + AtZNuc= 6.0000000 8.0000000 1.0000000 + Leave Link 101 at Thu Apr 4 19:04:35 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.176211 + 3 1 0 0.935259 0.000000 -0.631679 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 C 0.000000 + 2 O 1.176211 0.000000 + 3 H 1.128595 2.035479 0.000000 + Stoichiometry CHO(2) + Framework group CS[SG(CHO)] + Deg. of freedom 3 + Full point group CS NOp 2 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.062351 0.585200 0.000000 + 2 8 0 0.062351 -0.591010 0.000000 + 3 1 0 -0.872908 1.216880 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 705.9011375 44.8277990 42.1510252 + Leave Link 202 at Thu Apr 4 19:04:35 2019, MaxMem= 13421772800 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 57 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.117825528522 1.105868501355 0.000000000000 + 0.6665000000D+04 0.6935163173D-03 + 0.1000000000D+04 0.5341502433D-02 + 0.2280000000D+03 0.2713667141D-01 + 0.6471000000D+02 0.1019923853D+00 + 0.2106000000D+02 0.2755086365D+00 + 0.7495000000D+01 0.4510864331D+00 + 0.2797000000D+01 0.2875657448D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.117825528522 1.105868501355 0.000000000000 + 0.6665000000D+04 0.7733547404D-05 + 0.2280000000D+03 0.2780721367D-03 + 0.6471000000D+02 -0.2578756542D-02 + 0.2106000000D+02 -0.8950876838D-02 + 0.7495000000D+01 -0.1060588547D+00 + 0.2797000000D+01 -0.1315176856D+00 + 0.5215000000D+00 0.1099486598D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.117825528522 1.105868501355 0.000000000000 + 0.1596000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.117825528522 1.105868501355 0.000000000000 + 0.4690000000D-01 0.1000000000D+01 + Atom C1 Shell 5 P 3 bf 5 - 7 0.117825528522 1.105868501355 0.000000000000 + 0.9439000000D+01 0.5697925159D-01 + 0.2002000000D+01 0.3132072115D+00 + 0.5456000000D+00 0.7603767417D+00 + Atom C1 Shell 6 P 1 bf 8 - 10 0.117825528522 1.105868501355 0.000000000000 + 0.1517000000D+00 0.1000000000D+01 + Atom C1 Shell 7 P 1 bf 11 - 13 0.117825528522 1.105868501355 0.000000000000 + 0.4041000000D-01 0.1000000000D+01 + Atom C1 Shell 8 D 1 bf 14 - 18 0.117825528522 1.105868501355 0.000000000000 + 0.5500000000D+00 0.1000000000D+01 + Atom C1 Shell 9 D 1 bf 19 - 23 0.117825528522 1.105868501355 0.000000000000 + 0.1510000000D+00 0.1000000000D+01 + Atom O2 Shell 10 S 7 bf 24 - 24 0.117825528522 -1.116847539523 0.000000000000 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O2 Shell 11 S 7 bf 25 - 25 0.117825528522 -1.116847539523 0.000000000000 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O2 Shell 12 S 1 bf 26 - 26 0.117825528522 -1.116847539523 0.000000000000 + 0.3023000000D+00 0.1000000000D+01 + Atom O2 Shell 13 S 1 bf 27 - 27 0.117825528522 -1.116847539523 0.000000000000 + 0.7896000000D-01 0.1000000000D+01 + Atom O2 Shell 14 P 3 bf 28 - 30 0.117825528522 -1.116847539523 0.000000000000 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O2 Shell 15 P 1 bf 31 - 33 0.117825528522 -1.116847539523 0.000000000000 + 0.2753000000D+00 0.1000000000D+01 + Atom O2 Shell 16 P 1 bf 34 - 36 0.117825528522 -1.116847539523 0.000000000000 + 0.6856000000D-01 0.1000000000D+01 + Atom O2 Shell 17 D 1 bf 37 - 41 0.117825528522 -1.116847539523 0.000000000000 + 0.1185000000D+01 0.1000000000D+01 + Atom O2 Shell 18 D 1 bf 42 - 46 0.117825528522 -1.116847539523 0.000000000000 + 0.3320000000D+00 0.1000000000D+01 + Atom H3 Shell 19 S 3 bf 47 - 47 -1.649557399306 2.299569308049 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 20 S 1 bf 48 - 48 -1.649557399306 2.299569308049 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 21 S 1 bf 49 - 49 -1.649557399306 2.299569308049 0.000000000000 + 0.2974000000D-01 0.1000000000D+01 + Atom H3 Shell 22 P 1 bf 50 - 52 -1.649557399306 2.299569308049 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 23 P 1 bf 53 - 55 -1.649557399306 2.299569308049 0.000000000000 + 0.1410000000D+00 0.1000000000D+01 + There are 43 symmetry adapted cartesian basis functions of A' symmetry. + There are 16 symmetry adapted cartesian basis functions of A" symmetry. + There are 39 symmetry adapted basis functions of A' symmetry. + There are 16 symmetry adapted basis functions of A" symmetry. + 55 basis functions, 97 primitive gaussians, 59 cartesian basis functions + 8 alpha electrons 7 beta electrons + nuclear repulsion energy 26.4883024281 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 19:04:35 2019, MaxMem= 13421772800 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 55 RedAO= T EigKep= 1.44D-03 NBF= 39 16 + NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 39 16 + Leave Link 302 at Thu Apr 4 19:04:36 2019, MaxMem= 13421772800 cpu: 3.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 19:04:36 2019, MaxMem= 13421772800 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -113.260703954232 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') + Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') + (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') + (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") + (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') + (A') (A') (A") (A') (A") (A') (A') + The electronic state of the initial guess is 2-A'. + Leave Link 401 at Thu Apr 4 19:04:36 2019, MaxMem= 13421772800 cpu: 3.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2111535. + IVT= 30874 IEndB= 30874 NGot= 13421772800 MDV= 13420508160 + LenX= 13420508160 LenY= 13420504238 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -113.224164303914 + DIIS: error= 2.54D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -113.224164303914 IErMin= 1 ErrMin= 2.54D-02 + ErrMax= 2.54D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-02 BMatP= 6.96D-02 + IDIUse=3 WtCom= 7.46D-01 WtEn= 2.54D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.133 Goal= None Shift= 0.000 + GapD= 0.133 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=5.78D-03 MaxDP=8.20D-02 OVMax= 7.87D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -113.241272236186 Delta-E= -0.017107932272 Rises=F Damp=T + DIIS: error= 1.71D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -113.241272236186 IErMin= 2 ErrMin= 1.71D-02 + ErrMax= 1.71D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-02 BMatP= 6.96D-02 + IDIUse=3 WtCom= 8.29D-01 WtEn= 1.71D-01 + Coeff-Com: -0.468D+00 0.147D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.388D+00 0.139D+01 + Gap= 0.129 Goal= None Shift= 0.000 + RMSDP=4.31D-03 MaxDP=4.93D-02 DE=-1.71D-02 OVMax= 7.51D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -113.257339533618 Delta-E= -0.016067297431 Rises=F Damp=F + DIIS: error= 8.86D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -113.257339533618 IErMin= 3 ErrMin= 8.86D-03 + ErrMax= 8.86D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-03 BMatP= 1.40D-02 + IDIUse=3 WtCom= 9.11D-01 WtEn= 8.86D-02 + Coeff-Com: -0.356D+00 0.670D+00 0.686D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.324D+00 0.611D+00 0.713D+00 + Gap= 0.132 Goal= None Shift= 0.000 + RMSDP=2.87D-03 MaxDP=4.71D-02 DE=-1.61D-02 OVMax= 4.99D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -113.260987494496 Delta-E= -0.003647960878 Rises=F Damp=F + DIIS: error= 1.01D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -113.260987494496 IErMin= 4 ErrMin= 1.01D-03 + ErrMax= 1.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-04 BMatP= 4.68D-03 + IDIUse=3 WtCom= 9.90D-01 WtEn= 1.01D-02 + Coeff-Com: -0.735D-01 0.122D+00 0.112D+00 0.840D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.728D-01 0.121D+00 0.110D+00 0.841D+00 + Gap= 0.128 Goal= None Shift= 0.000 + RMSDP=2.09D-03 MaxDP=3.66D-02 DE=-3.65D-03 OVMax= 2.22D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -113.261274526696 Delta-E= -0.000287032200 Rises=F Damp=F + DIIS: error= 1.05D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -113.261274526696 IErMin= 4 ErrMin= 1.01D-03 + ErrMax= 1.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.77D-05 BMatP= 1.03D-04 + IDIUse=3 WtCom= 9.90D-01 WtEn= 1.05D-02 + Coeff-Com: 0.260D-01-0.429D-01-0.174D+00 0.164D+00 0.103D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.257D-01-0.424D-01-0.172D+00 0.163D+00 0.103D+01 + Gap= 0.129 Goal= None Shift= 0.000 + RMSDP=1.79D-03 MaxDP=3.07D-02 DE=-2.87D-04 OVMax= 1.81D-02 + + Cycle 6 Pass 1 IDiag 1: + E= -113.261449714086 Delta-E= -0.000175187390 Rises=F Damp=F + DIIS: error= 6.31D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -113.261449714086 IErMin= 6 ErrMin= 6.31D-04 + ErrMax= 6.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-05 BMatP= 8.77D-05 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.31D-03 + Coeff-Com: 0.216D-01-0.339D-01-0.133D+00 0.223D-01 0.500D+00 0.622D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.214D-01-0.337D-01-0.132D+00 0.221D-01 0.497D+00 0.625D+00 + Gap= 0.129 Goal= None Shift= 0.000 + RMSDP=9.91D-04 MaxDP=1.84D-02 DE=-1.75D-04 OVMax= 8.73D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -113.261502475914 Delta-E= -0.000052761828 Rises=F Damp=F + DIIS: error= 4.54D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -113.261502475914 IErMin= 7 ErrMin= 4.54D-04 + ErrMax= 4.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.91D-06 BMatP= 2.28D-05 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.54D-03 + Coeff-Com: 0.178D-02-0.160D-02-0.315D-01 0.564D-01-0.983D-01 0.272D-01 + Coeff-Com: 0.105D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: 0.178D-02-0.159D-02-0.313D-01 0.562D-01-0.979D-01 0.271D-01 + Coeff: 0.105D+01 + Gap= 0.129 Goal= None Shift= 0.000 + RMSDP=2.64D-04 MaxDP=4.66D-03 DE=-5.28D-05 OVMax= 3.01D-03 + + Cycle 8 Pass 1 IDiag 1: + E= -113.261532148321 Delta-E= -0.000029672407 Rises=F Damp=F + DIIS: error= 3.07D-04 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -113.261532148321 IErMin= 8 ErrMin= 3.07D-04 + ErrMax= 3.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-06 BMatP= 7.91D-06 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.07D-03 + Coeff-Com: 0.117D-02-0.158D-02-0.722D-02 0.216D-01-0.592D-01-0.245D+00 + Coeff-Com: -0.157D+00 0.145D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.117D-02-0.158D-02-0.720D-02 0.215D-01-0.590D-01-0.245D+00 + Coeff: -0.156D+00 0.145D+01 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=1.17D-04 MaxDP=2.15D-03 DE=-2.97D-05 OVMax= 2.18D-03 + + Cycle 9 Pass 1 IDiag 1: + E= -113.261549689211 Delta-E= -0.000017540890 Rises=F Damp=F + DIIS: error= 1.17D-04 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -113.261549689211 IErMin= 9 ErrMin= 1.17D-04 + ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-07 BMatP= 3.09D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 + Coeff-Com: 0.249D-02-0.445D-02-0.417D-02-0.203D-01 0.969D-01 0.233D-02 + Coeff-Com: -0.525D+00 0.494D-01 0.140D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.248D-02-0.445D-02-0.416D-02-0.203D-01 0.968D-01 0.233D-02 + Coeff: -0.524D+00 0.493D-01 0.140D+01 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=6.93D-05 MaxDP=1.50D-03 DE=-1.75D-05 OVMax= 1.49D-03 + + Cycle 10 Pass 1 IDiag 1: + E= -113.261553084611 Delta-E= -0.000003395399 Rises=F Damp=F + DIIS: error= 2.71D-05 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -113.261553084611 IErMin=10 ErrMin= 2.71D-05 + ErrMax= 2.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-08 BMatP= 3.39D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.270D-03-0.617D-03 0.320D-03-0.122D-02 0.264D-01 0.687D-01 + Coeff-Com: 0.448D-01-0.299D+00 0.501D-01 0.111D+01 + Coeff: 0.270D-03-0.617D-03 0.320D-03-0.122D-02 0.264D-01 0.687D-01 + Coeff: 0.448D-01-0.299D+00 0.501D-01 0.111D+01 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=2.14D-05 MaxDP=3.42D-04 DE=-3.40D-06 OVMax= 3.11D-04 + + Cycle 11 Pass 1 IDiag 1: + E= -113.261553201268 Delta-E= -0.000000116657 Rises=F Damp=F + DIIS: error= 5.53D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -113.261553201268 IErMin=11 ErrMin= 5.53D-06 + ErrMax= 5.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-09 BMatP= 6.58D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.231D-03 0.363D-03 0.907D-03 0.974D-03-0.941D-02-0.515D-03 + Coeff-Com: 0.417D-01 0.111D-02-0.131D+00-0.243D-01 0.112D+01 + Coeff: -0.231D-03 0.363D-03 0.907D-03 0.974D-03-0.941D-02-0.515D-03 + Coeff: 0.417D-01 0.111D-02-0.131D+00-0.243D-01 0.112D+01 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=9.14D-06 MaxDP=1.54D-04 DE=-1.17D-07 OVMax= 8.22D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -113.261553208520 Delta-E= -0.000000007253 Rises=F Damp=F + DIIS: error= 1.35D-06 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -113.261553208520 IErMin=12 ErrMin= 1.35D-06 + ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-10 BMatP= 2.56D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.431D-04 0.834D-04 0.109D-03-0.339D-03-0.338D-02-0.547D-02 + Coeff-Com: 0.137D-02 0.249D-01-0.181D-01-0.974D-01 0.137D+00 0.961D+00 + Coeff: -0.431D-04 0.834D-04 0.109D-03-0.339D-03-0.338D-02-0.547D-02 + Coeff: 0.137D-02 0.249D-01-0.181D-01-0.974D-01 0.137D+00 0.961D+00 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=3.07D-06 MaxDP=5.43D-05 DE=-7.25D-09 OVMax= 3.37D-05 + + Cycle 13 Pass 1 IDiag 1: + E= -113.261553209001 Delta-E= -0.000000000481 Rises=F Damp=F + DIIS: error= 7.10D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -113.261553209001 IErMin=13 ErrMin= 7.10D-07 + ErrMax= 7.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-11 BMatP= 2.38D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.172D-05 0.184D-05 0.192D-04-0.197D-03-0.677D-04-0.584D-03 + Coeff-Com: -0.242D-02 0.357D-02 0.676D-02-0.120D-01-0.714D-01 0.138D+00 + Coeff-Com: 0.939D+00 + Coeff: 0.172D-05 0.184D-05 0.192D-04-0.197D-03-0.677D-04-0.584D-03 + Coeff: -0.242D-02 0.357D-02 0.676D-02-0.120D-01-0.714D-01 0.138D+00 + Coeff: 0.939D+00 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=1.07D-06 MaxDP=2.01D-05 DE=-4.81D-10 OVMax= 1.33D-05 + + Cycle 14 Pass 1 IDiag 1: + E= -113.261553209058 Delta-E= -0.000000000057 Rises=F Damp=F + DIIS: error= 2.76D-07 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -113.261553209058 IErMin=14 ErrMin= 2.76D-07 + ErrMax= 2.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-12 BMatP= 3.37D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.252D-06 0.302D-06 0.306D-04-0.256D-04 0.218D-03 0.409D-03 + Coeff-Com: -0.629D-03-0.141D-02 0.344D-02 0.642D-02-0.330D-01-0.679D-01 + Coeff-Com: 0.266D+00 0.826D+00 + Coeff: -0.252D-06 0.302D-06 0.306D-04-0.256D-04 0.218D-03 0.409D-03 + Coeff: -0.629D-03-0.141D-02 0.344D-02 0.642D-02-0.330D-01-0.679D-01 + Coeff: 0.266D+00 0.826D+00 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=5.36D-07 MaxDP=9.54D-06 DE=-5.67D-11 OVMax= 5.12D-06 + + Cycle 15 Pass 1 IDiag 1: + E= -113.261553209073 Delta-E= -0.000000000015 Rises=F Damp=F + DIIS: error= 1.01D-07 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -113.261553209073 IErMin=15 ErrMin= 1.01D-07 + ErrMax= 1.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.87D-13 BMatP= 7.31D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.235D-05 0.337D-05 0.169D-04-0.169D-05-0.129D-05 0.666D-04 + Coeff-Com: 0.819D-04-0.233D-03-0.166D-04 0.125D-02 0.212D-02-0.200D-01 + Coeff-Com: -0.514D-01 0.103D+00 0.965D+00 + Coeff: -0.235D-05 0.337D-05 0.169D-04-0.169D-05-0.129D-05 0.666D-04 + Coeff: 0.819D-04-0.233D-03-0.166D-04 0.125D-02 0.212D-02-0.200D-01 + Coeff: -0.514D-01 0.103D+00 0.965D+00 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=1.30D-07 MaxDP=2.38D-06 DE=-1.45D-11 OVMax= 1.10D-06 + + Cycle 16 Pass 1 IDiag 1: + E= -113.261553209074 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 3.30D-08 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -113.261553209074 IErMin=16 ErrMin= 3.30D-08 + ErrMax= 3.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.44D-14 BMatP= 7.87D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.313D-06-0.535D-06-0.248D-05-0.457D-05-0.436D-05-0.865D-05 + Coeff-Com: -0.294D-05 0.153D-03-0.143D-03-0.518D-03 0.195D-02 0.498D-02 + Coeff-Com: -0.176D-01-0.653D-01-0.588D-01 0.114D+01 + Coeff: 0.313D-06-0.535D-06-0.248D-05-0.457D-05-0.436D-05-0.865D-05 + Coeff: -0.294D-05 0.153D-03-0.143D-03-0.518D-03 0.195D-02 0.498D-02 + Coeff: -0.176D-01-0.653D-01-0.588D-01 0.114D+01 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=2.03D-08 MaxDP=3.49D-07 DE=-1.51D-12 OVMax= 3.11D-07 + + Cycle 17 Pass 1 IDiag 1: + E= -113.261553209075 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 3.22D-09 at cycle 17 NSaved= 17. + NSaved=17 IEnMin=17 EnMin= -113.261553209075 IErMin=17 ErrMin= 3.22D-09 + ErrMax= 3.22D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-16 BMatP= 6.44D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-3.67D-15 + Inversion failed. Reducing to 16 matrices. + Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.81D-15 + Inversion failed. Reducing to 15 matrices. + Coeff-Com: 0.713D-07 0.125D-06-0.716D-06-0.647D-05-0.153D-04 0.156D-04 + Coeff-Com: 0.122D-04-0.507D-04-0.150D-03 0.103D-02 0.407D-02-0.337D-02 + Coeff-Com: -0.537D-01-0.253D-01 0.108D+01 + Coeff: 0.713D-07 0.125D-06-0.716D-06-0.647D-05-0.153D-04 0.156D-04 + Coeff: 0.122D-04-0.507D-04-0.150D-03 0.103D-02 0.407D-02-0.337D-02 + Coeff: -0.537D-01-0.253D-01 0.108D+01 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=3.91D-09 MaxDP=6.90D-08 DE=-7.11D-13 OVMax= 4.33D-08 + + SCF Done: E(ROHF) = -113.261553209 A.U. after 17 cycles + NFock= 17 Conv=0.39D-08 -V/T= 2.0018 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 1.130611042765D+02 PE=-3.199274725353D+02 EE= 6.711651262166D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Thu Apr 4 19:04:37 2019, MaxMem= 13421772800 cpu: 15.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.10D-04 + Largest core mixing into a valence orbital is 3.64D-05 + Largest valence mixing into a core orbital is 1.27D-04 + Largest core mixing into a valence orbital is 4.12D-05 + Range of M.O.s used for correlation: 3 55 + NBasis= 55 NAE= 8 NBE= 7 NFC= 2 NFV= 0 + NROrb= 53 NOA= 6 NOB= 5 NVA= 47 NVB= 48 + + **** Warning!!: The largest alpha MO coefficient is 0.10070120D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.10022408D+02 + + Singles contribution to E2= -0.3091933851D-02 + Leave Link 801 at Thu Apr 4 19:04:37 2019, MaxMem= 13421772800 cpu: 4.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 6 LenV= 13421543465 + LASXX= 209374 LTotXX= 209374 LenRXX= 209374 + LTotAB= 226553 MaxLAS= 562860 LenRXY= 562860 + NonZer= 589572 LenScr= 1441792 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2214026 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 6. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 5 LenV= 13421543465 + LASXX= 176407 LTotXX= 176407 LenRXX= 469050 + LTotAB= 148944 MaxLAS= 469050 LenRXY= 148944 + NonZer= 491310 LenScr= 1441792 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2059786 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1285327457D-01 E2= -0.4180187935D-01 + alpha-beta T2 = 0.7440223810D-01 E2= -0.2302774094D+00 + beta-beta T2 = 0.1444284914D-01 E2= -0.4113929651D-01 + ANorm= 0.1050614018D+01 + E2 = -0.3163105192D+00 EUMP2 = -0.11357786372823D+03 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.11326155321D+03 E(PMP2)= -0.11357786373D+03 + Leave Link 804 at Thu Apr 4 19:04:38 2019, MaxMem= 13421772800 cpu: 12.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2055101. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + MP4(R+Q)= 0.56000903D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.7471139D-02 conv= 1.00D-05. + RLE energy= -0.3108766122 + E3= -0.14456590D-03 EROMP3= -0.11357800829D+03 + E4(SDQ)= -0.10394965D-01 ROMP4(SDQ)= -0.11358840326D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.31077916 E(Corr)= -113.57233237 + NORM(A)= 0.10483734D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 4.0513855D-01 conv= 1.00D-05. + RLE energy= -0.3108074664 + DE(Corr)= -0.31004217 E(CORR)= -113.57159538 Delta= 7.37D-04 + NORM(A)= 0.10482998D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 3.3079360D-01 conv= 1.00D-05. + RLE energy= -0.3166276309 + DE(Corr)= -0.31255030 E(CORR)= -113.57410351 Delta=-2.51D-03 + NORM(A)= 0.10516763D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 2.2774209D-01 conv= 1.00D-05. + RLE energy= -0.3319496609 + DE(Corr)= -0.31627962 E(CORR)= -113.57783283 Delta=-3.73D-03 + NORM(A)= 0.10765104D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 2.1534797D-01 conv= 1.00D-05. + RLE energy= -0.3244196147 + DE(Corr)= -0.33302257 E(CORR)= -113.59457578 Delta=-1.67D-02 + NORM(A)= 0.10620545D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 2.9552880D-02 conv= 1.00D-05. + RLE energy= -0.3253598040 + DE(Corr)= -0.32416991 E(CORR)= -113.58572312 Delta= 8.85D-03 + NORM(A)= 0.10643017D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 4.2860241D-03 conv= 1.00D-05. + RLE energy= -0.3253409078 + DE(Corr)= -0.32536705 E(CORR)= -113.58692026 Delta=-1.20D-03 + NORM(A)= 0.10644232D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 2.2717393D-03 conv= 1.00D-05. + RLE energy= -0.3253539938 + DE(Corr)= -0.32536739 E(CORR)= -113.58692060 Delta=-3.34D-07 + NORM(A)= 0.10644264D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 1.0858657D-03 conv= 1.00D-05. + RLE energy= -0.3253549937 + DE(Corr)= -0.32534640 E(CORR)= -113.58689961 Delta= 2.10D-05 + NORM(A)= 0.10644436D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 3.6064927D-04 conv= 1.00D-05. + RLE energy= -0.3253535314 + DE(Corr)= -0.32535567 E(CORR)= -113.58690887 Delta=-9.27D-06 + NORM(A)= 0.10644376D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 1.6364444D-04 conv= 1.00D-05. + RLE energy= -0.3253539287 + DE(Corr)= -0.32535307 E(CORR)= -113.58690628 Delta= 2.59D-06 + NORM(A)= 0.10644385D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 7.2780840D-05 conv= 1.00D-05. + RLE energy= -0.3253545494 + DE(Corr)= -0.32535442 E(CORR)= -113.58690763 Delta=-1.35D-06 + NORM(A)= 0.10644392D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 3.4796818D-05 conv= 1.00D-05. + RLE energy= -0.3253547123 + DE(Corr)= -0.32535445 E(CORR)= -113.58690766 Delta=-2.72D-08 + NORM(A)= 0.10644403D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 1.7891804D-05 conv= 1.00D-05. + RLE energy= -0.3253547203 + DE(Corr)= -0.32535470 E(CORR)= -113.58690791 Delta=-2.55D-07 + NORM(A)= 0.10644410D+01 + Iteration Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 8.9218167D-06 conv= 1.00D-05. + RLE energy= -0.3253548833 + DE(Corr)= -0.32535484 E(CORR)= -113.58690805 Delta=-1.36D-07 + NORM(A)= 0.10644413D+01 + Iteration Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 4.9346771D-06 conv= 1.00D-05. + RLE energy= -0.3253548281 + DE(Corr)= -0.32535482 E(CORR)= -113.58690803 Delta= 1.52D-08 + NORM(A)= 0.10644414D+01 + CI/CC converged in 16 iterations to DelEn= 1.52D-08 Conv= 1.00D-07 ErrA1= 4.93D-06 Conv= 1.00D-05 + Largest amplitude= 8.16D-02 + Time for triples= 1028.43 seconds. + T4(CCSD)= -0.14402907D-01 + T5(CCSD)= 0.18085796D-02 + CCSD(T)= -0.11359950236D+03 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 19:05:37 2019, MaxMem= 13421772800 cpu: 1381.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') + Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') + (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') + (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") + (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') + (A') (A') (A") (A') (A") (A') (A') + The electronic state is 2-A'. + Alpha occ. eigenvalues -- -20.62852 -11.37094 -1.46626 -0.85791 -0.71016 + Alpha occ. eigenvalues -- -0.64624 -0.58310 -0.38088 + Alpha virt. eigenvalues -- 0.03444 0.06784 0.08913 0.09907 0.14785 + Alpha virt. eigenvalues -- 0.16131 0.21996 0.24819 0.25800 0.28658 + Alpha virt. eigenvalues -- 0.33053 0.36345 0.41852 0.47144 0.51039 + Alpha virt. eigenvalues -- 0.51610 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54 5PY 0.00029 0.00000 0.00000 0.00473 + 55 5PZ 0.00000 -0.00008 0.00000 0.00000 0.00017 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.99961 0.99991 0.99970 0.00021 + 2 2S 0.74123 0.40106 0.34017 0.06089 + 3 3S 0.55914 0.33323 0.22591 0.10732 + 4 4S -0.02305 -0.00577 -0.01728 0.01151 + 5 5PX 0.62994 0.44328 0.18666 0.25662 + 6 5PY 0.76543 0.41588 0.34955 0.06632 + 7 5PZ 0.34974 0.17487 0.17487 0.00000 + 8 6PX 0.21461 0.19086 0.02375 0.16711 + 9 6PY 0.08307 0.05179 0.03128 0.02051 + 10 6PZ 0.16897 0.08449 0.08449 0.00000 + 11 7PX 0.00792 0.01133 -0.00341 0.01474 + 12 7PY -0.00406 -0.00185 -0.00221 0.00037 + 13 7PZ -0.00070 -0.00035 -0.00035 0.00000 + 14 8D 0 0.00628 0.00355 0.00273 0.00082 + 15 8D+1 0.00006 0.00003 0.00003 0.00000 + 16 8D-1 0.03435 0.01717 0.01717 0.00000 + 17 8D+2 0.02659 0.01329 0.01330 -0.00001 + 18 8D-2 0.06077 0.04021 0.02056 0.01965 + 19 9D 0 -0.00160 -0.00074 -0.00086 0.00011 + 20 9D+1 0.00016 0.00008 0.00008 0.00000 + 21 9D-1 -0.00828 -0.00414 -0.00414 0.00000 + 22 9D+2 -0.00853 -0.00380 -0.00473 0.00094 + 23 9D-2 0.01339 0.01721 -0.00381 0.02102 + 24 2 O 1S 1.99919 0.99960 0.99959 0.00001 + 25 2S 0.86171 0.43150 0.43021 0.00129 + 26 3S 0.95387 0.47612 0.47775 -0.00163 + 27 4S 0.07665 0.03902 0.03763 0.00139 + 28 5PX 1.01839 0.57112 0.44727 0.12385 + 29 5PY 0.94529 0.47695 0.46835 0.00860 + 30 5PZ 0.79798 0.39899 0.39899 0.00000 + 31 6PX 0.66593 0.35413 0.31180 0.04233 + 32 6PY 0.37029 0.18339 0.18690 -0.00351 + 33 6PZ 0.59942 0.29971 0.29971 0.00000 + 34 7PX 0.02722 0.00774 0.01948 -0.01173 + 35 7PY -0.00530 -0.00302 -0.00229 -0.00073 + 36 7PZ 0.04088 0.02044 0.02044 0.00000 + 37 8D 0 0.00242 0.00122 0.00120 0.00002 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00646 0.00323 0.00323 0.00000 + 40 8D+2 0.00784 0.00392 0.00392 0.00000 + 41 8D-2 0.00521 0.00282 0.00240 0.00042 + 42 9D 0 0.00095 0.00051 0.00044 0.00007 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.01446 0.00723 0.00723 0.00000 + 45 9D+2 0.00178 0.00115 0.00063 0.00051 + 46 9D-2 0.01102 0.00614 0.00487 0.00127 + 47 3 H 1S 0.71710 0.39568 0.32141 0.07427 + 48 2S 0.22578 0.11774 0.10804 0.00970 + 49 3S 0.01499 0.00705 0.00794 -0.00089 + 50 4PX 0.01879 0.00984 0.00895 0.00090 + 51 4PY 0.00867 0.00491 0.00375 0.00116 + 52 4PZ 0.00223 0.00112 0.00112 0.00000 + 53 5PX -0.00543 -0.00060 -0.00483 0.00424 + 54 5PY 0.00694 0.00364 0.00330 0.00034 + 55 5PZ -0.00575 -0.00287 -0.00287 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 C 4.921121 0.421189 0.272724 + 2 O 0.421189 7.990446 -0.009985 + 3 H 0.272724 -0.009985 0.720576 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 C 0.919585 -0.146345 -0.025099 + 2 O -0.146345 0.322020 -0.013522 + 3 H -0.025099 -0.013522 0.128329 + Mulliken charges and spin densities: + 1 2 + 1 C 0.384966 0.748141 + 2 O -0.401651 0.162152 + 3 H 0.016685 0.089707 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.401651 0.837848 + 2 O -0.401651 0.162152 + Electronic spatial extent (au): = 50.7372 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -0.9301 Y= 1.9931 Z= 0.0000 Tot= 2.1994 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -11.3603 YY= -11.5772 ZZ= -10.9807 + XY= -1.1019 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.0543 YY= -0.2711 ZZ= 0.3254 + XY= -1.1019 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -1.4040 YYY= -1.7926 ZZZ= 0.0000 XYY= -1.7854 + XXY= -0.3467 XXZ= 0.0000 XZZ= -0.1906 YZZ= -0.5612 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -14.7161 YYYY= -40.1716 ZZZZ= -9.7969 XXXY= 0.7605 + XXXZ= 0.0000 YYYX= -0.1807 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -8.9842 XXZZ= -4.2191 YYZZ= -8.2247 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.5966 + N-N= 2.648830242808D+01 E-N=-3.199274725487D+02 KE= 1.130611042765D+02 + Symmetry A' KE= 1.093614453366D+02 + Symmetry A" KE= 3.699658939915D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -20.628517 29.202514 + 2 O -11.370936 16.037633 + 3 O -1.466257 2.790730 + 4 O -0.857908 1.838793 + 5 O -0.710156 1.979056 + 6 O -0.646236 1.849829 + 7 O -0.583098 2.008131 + 8 O -0.380882 1.647730 + 9 V 0.034441 0.083063 + 10 V 0.067843 0.461108 + 11 V 0.089130 0.140842 + 12 V 0.099066 0.162202 + 13 V 0.147848 0.976937 + 14 V 0.161308 0.299034 + 15 V 0.219965 0.271595 + 16 V 0.248187 0.431314 + 17 V 0.258001 0.525786 + 18 V 0.286580 0.697002 + 19 V 0.330535 0.639807 + 20 V 0.363447 0.533440 + 21 V 0.418519 0.583121 + 22 V 0.471445 0.665461 + 23 V 0.510387 0.775160 + 24 V 0.516100 0.816027 + 25 V 0.582402 0.885262 + 26 V 0.622244 0.816635 + 27 V 0.654482 1.348266 + 28 V 0.715574 1.454225 + 29 V 0.790542 1.745262 + 30 V 0.852194 1.705018 + 31 V 0.908666 2.436862 + 32 V 0.978495 1.857967 + 33 V 1.137245 1.342131 + 34 V 1.155838 1.556968 + 35 V 1.215626 2.067996 + 36 V 1.218146 1.961858 + 37 V 1.401852 2.819893 + 38 V 1.512899 2.138661 + 39 V 1.546922 2.590682 + 40 V 1.663658 3.836820 + 41 V 1.664099 2.684661 + 42 V 1.798095 3.503987 + 43 V 1.880949 2.565929 + 44 V 1.959523 3.307901 + 45 V 2.136322 3.281666 + 46 V 2.156691 2.683307 + 47 V 2.184876 3.250237 + 48 V 2.364660 3.765630 + 49 V 2.710570 4.126222 + 50 V 3.103928 5.067030 + 51 V 3.615451 4.861213 + 52 V 3.618529 4.866564 + 53 V 3.710006 5.024535 + 54 V 3.769212 5.086011 + 55 V 4.048271 5.915854 + Total kinetic energy from orbitals= 1.147088343696D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.36939 415.26106 148.17547 138.51618 + 2 O(17) 0.02652 -16.07846 -5.73719 -5.36320 + 3 H(1) 0.04811 215.03689 76.73051 71.72859 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.474926 -0.115958 -0.358968 + 2 Atom 0.753741 -0.301907 -0.451834 + 3 Atom 0.027014 0.006886 -0.033900 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.432447 0.000000 0.000000 + 2 Atom 0.328632 0.000000 0.000000 + 3 Atom -0.033433 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.3590 -48.170 -17.188 -16.068 0.0000 0.0000 1.0000 + 1 C(13) Bbb -0.3442 -46.195 -16.483 -15.409 -0.4668 0.8843 0.0000 + Bcc 0.7032 94.365 33.672 31.477 0.8843 0.4668 0.0000 + + Baa -0.4518 32.694 11.666 10.906 0.0000 0.0000 1.0000 + 2 O(17) Bbb -0.3959 28.644 10.221 9.554 -0.2749 0.9615 0.0000 + Bcc 0.8477 -61.338 -21.887 -20.460 0.9615 0.2749 0.0000 + + Baa -0.0339 -18.087 -6.454 -6.033 0.0000 0.0000 1.0000 + 3 H(1) Bbb -0.0180 -9.585 -3.420 -3.197 0.5966 0.8026 0.0000 + Bcc 0.0519 27.673 9.874 9.231 0.8026 -0.5966 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 19:05:38 2019, MaxMem= 13421772800 cpu: 6.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\C1H1O1(2)\LOOS\04-Apr + -2019\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,2\C\O,1,1.17 + 621067\H,1,1.12859543,2,124.03532275\\Version=ES64L-G09RevD.01\State=2 + -A'\HF=-113.2615532\MP2=-113.5778637\MP3=-113.5780083\PUHF=-113.261553 + 2\PMP2-0=-113.5778637\MP4SDQ=-113.5884033\CCSD=-113.586908\CCSD(T)=-11 + 3.5995024\RMSD=3.909e-09\PG=CS [SG(C1H1O1)]\\@ + + + THOSE WHO ARE UNABLE TO LEARN FROM PAST MEETINGS + ARE CONDEMNED TO REPEAT THEM. + Job cpu time: 0 days 0 hours 23 minutes 59.7 seconds. + File lengths (MBytes): RWF= 98 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 19:05:38 2019. diff --git a/G09/Large_core/Molecules/avdz/HCl.out b/G09/Large_core/Molecules/avdz/HCl.out new file mode 100644 index 0000000..ad0620c --- /dev/null +++ b/G09/Large_core/Molecules/avdz/HCl.out @@ -0,0 +1,1538 @@ + Entering Gaussian System, Link 0=g09 + Input=HCl.inp + Output=HCl.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-106799.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 106800. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 19:05:38 2019, MaxMem= 13421772800 cpu: 1.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Cl + H 1 R + Variables: + R 1.28367 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 35 1 + AtmWgt= 34.9688527 1.0078250 + NucSpn= 3 1 + AtZEff= 0.0000000 0.0000000 + NQMom= -8.1650000 0.0000000 + NMagM= 0.8218740 2.7928460 + AtZNuc= 17.0000000 1.0000000 + Leave Link 101 at Thu Apr 4 19:05:38 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 17 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.283673 + --------------------------------------------------------------------- + Stoichiometry ClH + Framework group C*V[C*(HCl)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 17 0 0.000000 0.000000 0.071315 + 2 1 0 0.000000 0.000000 -1.212358 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 313.0853522 313.0853522 + Leave Link 202 at Thu Apr 4 19:05:38 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 60 were deleted. + AO basis set (Overlap normalization): + Atom Cl1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.134766159317 + 0.1279000000D+06 0.2408031561D-03 + 0.1917000000D+05 0.1868281399D-02 + 0.4363000000D+04 0.9694154040D-02 + 0.1236000000D+04 0.3925828587D-01 + 0.4036000000D+03 0.1257356400D+00 + 0.1457000000D+03 0.2988351996D+00 + 0.5681000000D+02 0.4208754485D+00 + 0.2323000000D+02 0.2365405891D+00 + 0.6644000000D+01 0.2173229091D-01 + Atom Cl1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.134766159317 + 0.4363000000D+04 -0.5509651144D-04 + 0.1236000000D+04 -0.1827052095D-03 + 0.4036000000D+03 -0.3349963673D-02 + 0.1457000000D+03 -0.1551112657D-01 + 0.5681000000D+02 -0.8105480450D-01 + 0.2323000000D+02 -0.6242986825D-01 + 0.6644000000D+01 0.5017502668D+00 + 0.2575000000D+01 0.6035924775D+00 + Atom Cl1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.134766159317 + 0.4363000000D+04 -0.8775576945D-05 + 0.1236000000D+04 0.3255402581D-04 + 0.1457000000D+03 0.1779675118D-02 + 0.5681000000D+02 0.5055938978D-02 + 0.2323000000D+02 0.1351339040D-01 + 0.6644000000D+01 -0.1324943422D+00 + 0.2575000000D+01 -0.4360576759D+00 + 0.5371000000D+00 0.1237601371D+01 + Atom Cl1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.134766159317 + 0.1938000000D+00 0.1000000000D+01 + Atom Cl1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.134766159317 + 0.6080000000D-01 0.1000000000D+01 + Atom Cl1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.134766159317 + 0.4176000000D+03 0.5264464995D-02 + 0.9833000000D+02 0.3986808520D-01 + 0.3104000000D+02 0.1648068774D+00 + 0.1119000000D+02 0.3876806852D+00 + 0.4249000000D+01 0.4575650195D+00 + 0.1624000000D+01 0.1513597742D+00 + Atom Cl1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.134766159317 + 0.9833000000D+02 0.1400555738D-03 + 0.3104000000D+02 -0.3104349717D-02 + 0.1119000000D+02 -0.7983955198D-02 + 0.4249000000D+01 -0.4288879095D-01 + 0.1624000000D+01 0.1968140533D+00 + 0.5322000000D+00 0.8722929134D+00 + Atom Cl1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.134766159317 + 0.1620000000D+00 0.1000000000D+01 + Atom Cl1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.134766159317 + 0.4660000000D-01 0.1000000000D+01 + Atom Cl1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.134766159317 + 0.6000000000D+00 0.1000000000D+01 + Atom Cl1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.134766159317 + 0.1960000000D+00 0.1000000000D+01 + Atom H2 Shell 12 S 3 bf 28 - 28 0.000000000000 0.000000000000 -2.291024708397 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 13 S 1 bf 29 - 29 0.000000000000 0.000000000000 -2.291024708397 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 14 S 1 bf 30 - 30 0.000000000000 0.000000000000 -2.291024708397 + 0.2974000000D-01 0.1000000000D+01 + Atom H2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 -2.291024708397 + 0.7270000000D+00 0.1000000000D+01 + Atom H2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 -2.291024708397 + 0.1410000000D+00 0.1000000000D+01 + There are 20 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 8 symmetry adapted cartesian basis functions of B1 symmetry. + There are 8 symmetry adapted cartesian basis functions of B2 symmetry. + There are 18 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 8 symmetry adapted basis functions of B1 symmetry. + There are 8 symmetry adapted basis functions of B2 symmetry. + 36 basis functions, 92 primitive gaussians, 38 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 7.0080237444 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 19:05:38 2019, MaxMem= 13421772800 cpu: 0.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 36 RedAO= T EigKep= 4.64D-03 NBF= 18 2 8 8 + NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 8 8 + Leave Link 302 at Thu Apr 4 19:05:38 2019, MaxMem= 13421772800 cpu: 3.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 19:05:38 2019, MaxMem= 13421772800 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.97D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -459.645437999353 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) + (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Thu Apr 4 19:05:39 2019, MaxMem= 13421772800 cpu: 4.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1095839. + IVT= 24138 IEndB= 24138 NGot= 13421772800 MDV= 13421623689 + LenX= 13421623689 LenY= 13421621804 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -460.081535704177 + DIIS: error= 2.70D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -460.081535704177 IErMin= 1 ErrMin= 2.70D-02 + ErrMax= 2.70D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-02 BMatP= 4.27D-02 + IDIUse=3 WtCom= 7.30D-01 WtEn= 2.70D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.546 Goal= None Shift= 0.000 + GapD= 0.546 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=3.57D-03 MaxDP=3.83D-02 OVMax= 2.25D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -460.092273202048 Delta-E= -0.010737497871 Rises=F Damp=F + DIIS: error= 1.71D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -460.092273202048 IErMin= 2 ErrMin= 1.71D-03 + ErrMax= 1.71D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-04 BMatP= 4.27D-02 + IDIUse=3 WtCom= 9.83D-01 WtEn= 1.71D-02 + Coeff-Com: -0.352D-01 0.104D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.346D-01 0.103D+01 + Gap= 0.515 Goal= None Shift= 0.000 + RMSDP=5.36D-04 MaxDP=4.29D-03 DE=-1.07D-02 OVMax= 7.12D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -460.092555127723 Delta-E= -0.000281925675 Rises=F Damp=F + DIIS: error= 7.96D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -460.092555127723 IErMin= 3 ErrMin= 7.96D-04 + ErrMax= 7.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-05 BMatP= 1.91D-04 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.96D-03 + Coeff-Com: -0.296D-02 0.751D-01 0.928D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.293D-02 0.745D-01 0.928D+00 + Gap= 0.512 Goal= None Shift= 0.000 + RMSDP=1.46D-04 MaxDP=2.09D-03 DE=-2.82D-04 OVMax= 2.83D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -460.092586210053 Delta-E= -0.000031082330 Rises=F Damp=F + DIIS: error= 2.91D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -460.092586210053 IErMin= 4 ErrMin= 2.91D-04 + ErrMax= 2.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-06 BMatP= 1.88D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.91D-03 + Coeff-Com: 0.254D-02-0.114D+00-0.542D-01 0.117D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.254D-02-0.114D+00-0.540D-01 0.117D+01 + Gap= 0.512 Goal= None Shift= 0.000 + RMSDP=6.38D-05 MaxDP=4.80D-04 DE=-3.11D-05 OVMax= 1.10D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -460.092592255551 Delta-E= -0.000006045498 Rises=F Damp=F + DIIS: error= 6.55D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -460.092592255551 IErMin= 5 ErrMin= 6.55D-05 + ErrMax= 6.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.90D-08 BMatP= 2.10D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.389D-03 0.264D-01-0.422D-02-0.354D+00 0.133D+01 + Coeff: -0.389D-03 0.264D-01-0.422D-02-0.354D+00 0.133D+01 + Gap= 0.512 Goal= None Shift= 0.000 + RMSDP=1.85D-05 MaxDP=1.63D-04 DE=-6.05D-06 OVMax= 3.66D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -460.092592537563 Delta-E= -0.000000282012 Rises=F Damp=F + DIIS: error= 1.11D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -460.092592537563 IErMin= 6 ErrMin= 1.11D-05 + ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-09 BMatP= 7.90D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.402D-04 0.223D-02 0.554D-02-0.262D-01-0.113D+00 0.113D+01 + Coeff: -0.402D-04 0.223D-02 0.554D-02-0.262D-01-0.113D+00 0.113D+01 + Gap= 0.512 Goal= None Shift= 0.000 + RMSDP=2.88D-06 MaxDP=2.78D-05 DE=-2.82D-07 OVMax= 4.93D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -460.092592545086 Delta-E= -0.000000007524 Rises=F Damp=F + DIIS: error= 1.41D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -460.092592545086 IErMin= 7 ErrMin= 1.41D-06 + ErrMax= 1.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.61D-11 BMatP= 2.74D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.848D-05-0.882D-03 0.716D-03 0.122D-01-0.617D-01 0.693D-01 + Coeff-Com: 0.980D+00 + Coeff: 0.848D-05-0.882D-03 0.716D-03 0.122D-01-0.617D-01 0.693D-01 + Coeff: 0.980D+00 + Gap= 0.512 Goal= None Shift= 0.000 + RMSDP=3.98D-07 MaxDP=3.98D-06 DE=-7.52D-09 OVMax= 6.36D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -460.092592545198 Delta-E= -0.000000000112 Rises=F Damp=F + DIIS: error= 1.29D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -460.092592545198 IErMin= 8 ErrMin= 1.29D-07 + ErrMax= 1.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-13 BMatP= 6.61D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.887D-06 0.101D-03-0.242D-03-0.129D-02 0.105D-01-0.240D-01 + Coeff-Com: -0.134D+00 0.115D+01 + Coeff: -0.887D-06 0.101D-03-0.242D-03-0.129D-02 0.105D-01-0.240D-01 + Coeff: -0.134D+00 0.115D+01 + Gap= 0.512 Goal= None Shift= 0.000 + RMSDP=4.95D-08 MaxDP=6.12D-07 DE=-1.12D-10 OVMax= 5.13D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -460.092592545199 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 2.15D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -460.092592545199 IErMin= 9 ErrMin= 2.15D-08 + ErrMax= 2.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-14 BMatP= 5.74D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.145D-06-0.210D-04 0.627D-04 0.282D-03-0.261D-02 0.649D-02 + Coeff-Com: 0.318D-01-0.374D+00 0.134D+01 + Coeff: 0.145D-06-0.210D-04 0.627D-04 0.282D-03-0.261D-02 0.649D-02 + Coeff: 0.318D-01-0.374D+00 0.134D+01 + Gap= 0.512 Goal= None Shift= 0.000 + RMSDP=8.25D-09 MaxDP=9.32D-08 DE=-7.39D-13 OVMax= 1.22D-07 + + SCF Done: E(ROHF) = -460.092592545 A.U. after 9 cycles + NFock= 9 Conv=0.82D-08 -V/T= 2.0001 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 4.600579396534D+02 PE=-1.109753142828D+03 EE= 1.825945868849D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Thu Apr 4 19:05:39 2019, MaxMem= 13421772800 cpu: 7.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.97D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.88D-04 + Largest core mixing into a valence orbital is 1.43D-04 + Largest valence mixing into a core orbital is 2.88D-04 + Largest core mixing into a valence orbital is 1.43D-04 + Range of M.O.s used for correlation: 6 36 + NBasis= 36 NAE= 9 NBE= 9 NFC= 5 NFV= 0 + NROrb= 31 NOA= 4 NOB= 4 NVA= 27 NVB= 27 + Singles contribution to E2= -0.2815426697D-15 + Leave Link 801 at Thu Apr 4 19:05:39 2019, MaxMem= 13421772800 cpu: 4.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 4 LenV= 13421573109 + LASXX= 13853 LTotXX= 13853 LenRXX= 13853 + LTotAB= 15942 MaxLAS= 91884 LenRXY= 91884 + NonZer= 97836 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 826633 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 4 LenV= 13421573109 + LASXX= 13853 LTotXX= 13853 LenRXX= 91884 + LTotAB= 12122 MaxLAS= 91884 LenRXY= 12122 + NonZer= 97836 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 824902 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.8165679595D-02 E2= -0.1997171245D-01 + alpha-beta T2 = 0.4614784284D-01 E2= -0.1192757343D+00 + beta-beta T2 = 0.8165679595D-02 E2= -0.1997171245D-01 + ANorm= 0.1030766318D+01 + E2 = -0.1592191592D+00 EUMP2 = -0.46025181170442D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.46009259255D+03 E(PMP2)= -0.46025181170D+03 + Leave Link 804 at Thu Apr 4 19:05:39 2019, MaxMem= 13421772800 cpu: 4.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1046017. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + MP4(R+Q)= 0.19724829D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.9455891D-02 conv= 1.00D-05. + RLE energy= -0.1558204567 + E3= -0.16251995D-01 EROMP3= -0.46026806370D+03 + E4(SDQ)= -0.27996313D-03 ROMP4(SDQ)= -0.46026834366D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.15574633 E(Corr)= -460.24833887 + NORM(A)= 0.10293333D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.5040338D-01 conv= 1.00D-05. + RLE energy= -0.1607610571 + DE(Corr)= -0.17178010 E(CORR)= -460.26437264 Delta=-1.60D-02 + NORM(A)= 0.10312079D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.1474646D-01 conv= 1.00D-05. + RLE energy= -0.1668008648 + DE(Corr)= -0.17266659 E(CORR)= -460.26525914 Delta=-8.86D-04 + NORM(A)= 0.10338607D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 6.8608257D-02 conv= 1.00D-05. + RLE energy= -0.1748227468 + DE(Corr)= -0.17390072 E(CORR)= -460.26649326 Delta=-1.23D-03 + NORM(A)= 0.10378146D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 6.7445717D-03 conv= 1.00D-05. + RLE energy= -0.1756113274 + DE(Corr)= -0.17552808 E(CORR)= -460.26812062 Delta=-1.63D-03 + NORM(A)= 0.10382447D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 8.1067381D-04 conv= 1.00D-05. + RLE energy= -0.1756984203 + DE(Corr)= -0.17568137 E(CORR)= -460.26827392 Delta=-1.53D-04 + NORM(A)= 0.10382934D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 8.7511233D-05 conv= 1.00D-05. + RLE energy= -0.1756993727 + DE(Corr)= -0.17569917 E(CORR)= -460.26829171 Delta=-1.78D-05 + NORM(A)= 0.10382942D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.4035481D-05 conv= 1.00D-05. + RLE energy= -0.1756994481 + DE(Corr)= -0.17569947 E(CORR)= -460.26829202 Delta=-3.05D-07 + NORM(A)= 0.10382942D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 5.2862895D-06 conv= 1.00D-05. + RLE energy= -0.1756993958 + DE(Corr)= -0.17569940 E(CORR)= -460.26829195 Delta= 6.79D-08 + NORM(A)= 0.10382942D+01 + CI/CC converged in 9 iterations to DelEn= 6.79D-08 Conv= 1.00D-07 ErrA1= 5.29D-06 Conv= 1.00D-05 + Largest amplitude= 4.57D-02 + Time for triples= 626.17 seconds. + T4(CCSD)= -0.40253380D-02 + T5(CCSD)= 0.58577392D-04 + CCSD(T)= -0.46027225871D+03 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 19:06:12 2019, MaxMem= 13421772800 cpu: 753.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) + (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -104.85127 -10.57693 -8.04484 -8.04133 -8.04133 + Alpha occ. eigenvalues -- -1.11811 -0.62476 -0.47722 -0.47722 + Alpha virt. eigenvalues -- 0.03507 0.12598 0.13819 0.13819 0.18012 + Alpha virt. eigenvalues -- 0.21465 0.31919 0.31919 0.47142 0.47142 + Alpha virt. eigenvalues -- 0.49173 0.57500 0.60796 0.60796 0.89388 + Alpha virt. eigenvalues -- 0.92358 0.92358 1.03226 1.38594 1.38594 + Alpha virt. eigenvalues -- 1.38621 1.38621 1.44958 1.78527 1.85675 + Alpha virt. eigenvalues -- 1.85675 2.42324 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -104.85127 -10.57693 -8.04484 -8.04133 -8.04133 + 1 1 Cl 1S 1.00144 -0.27900 -0.00149 0.00000 0.00000 + 2 2S -0.00489 1.03826 0.00530 0.00000 0.00000 + 3 3S 0.00110 0.04077 -0.00111 0.00000 0.00000 + 4 4S -0.00157 -0.03048 0.00127 0.00000 0.00000 + 5 5S -0.00028 -0.00431 0.00015 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.99975 + 7 6PY 0.00000 0.00000 0.00000 0.99975 0.00000 + 8 6PZ -0.00004 -0.00465 0.99913 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00030 + 10 7PY 0.00000 0.00000 0.00000 0.00030 0.00000 + 11 7PZ -0.00006 -0.00215 0.00224 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00184 + 13 8PY 0.00000 0.00000 0.00000 0.00184 0.00000 + 14 8PZ 0.00061 0.01114 0.00026 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 -0.00048 + 16 9PY 0.00000 0.00000 0.00000 -0.00048 0.00000 + 17 9PZ 0.00009 0.00152 -0.00025 0.00000 0.00000 + 18 10D 0 0.00004 0.00101 -0.00038 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00026 + 20 10D-1 0.00000 0.00000 0.00000 -0.00026 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00017 -0.00318 0.00043 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00006 + 25 11D-1 0.00000 0.00000 0.00000 0.00006 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00007 0.00123 -0.00088 0.00000 0.00000 + 29 2S 0.00114 0.02033 -0.00058 0.00000 0.00000 + 30 3S 0.00003 0.00041 -0.00008 0.00000 0.00000 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00012 + 32 4PY 0.00000 0.00000 0.00000 0.00012 0.00000 + 33 4PZ -0.00004 -0.00078 -0.00034 0.00000 0.00000 + 34 5PX 0.00000 0.00000 0.00000 0.00000 -0.00023 + 35 5PY 0.00000 0.00000 0.00000 -0.00023 0.00000 + 36 5PZ 0.00051 0.00894 -0.00026 0.00000 0.00000 + 6 7 8 9 10 + O O O O V + Eigenvalues -- -1.11811 -0.62476 -0.47722 -0.47722 0.03507 + 1 1 Cl 1S 0.07981 0.02317 0.00000 0.00000 -0.01167 + 2 2S -0.28559 -0.08626 0.00000 0.00000 0.04046 + 3 3S 0.48251 0.14572 0.00000 0.00000 -0.08001 + 4 4S 0.48771 0.25269 0.00000 0.00000 -0.23782 + 5 5S 0.00917 0.06214 0.00000 0.00000 -1.51357 + 6 6PX 0.00000 0.00000 0.00000 -0.26534 0.00000 + 7 6PY 0.00000 0.00000 -0.26534 0.00000 0.00000 + 8 6PZ 0.03134 -0.21909 0.00000 0.00000 -0.03638 + 9 7PX 0.00000 0.00000 0.00000 0.64775 0.00000 + 10 7PY 0.00000 0.00000 0.64775 0.00000 0.00000 + 11 7PZ -0.05943 0.50993 0.00000 0.00000 0.08088 + 12 8PX 0.00000 0.00000 0.00000 0.46810 0.00000 + 13 8PY 0.00000 0.00000 0.46810 0.00000 0.00000 + 14 8PZ -0.01118 0.26539 0.00000 0.00000 0.34675 + 15 9PX 0.00000 0.00000 0.00000 0.03365 0.00000 + 16 9PY 0.00000 0.00000 0.03365 0.00000 0.00000 + 17 9PZ -0.00003 -0.00558 0.00000 0.00000 0.53448 + 18 10D 0 0.01684 -0.05303 0.00000 0.00000 0.01309 + 19 10D+1 0.00000 0.00000 0.00000 -0.01209 0.00000 + 20 10D-1 0.00000 0.00000 -0.01209 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.01008 -0.00556 0.00000 0.00000 -0.07133 + 24 11D+1 0.00000 0.00000 0.00000 -0.00820 0.00000 + 25 11D-1 0.00000 0.00000 -0.00820 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.18571 -0.36629 0.00000 0.00000 0.04243 + 29 2S 0.00752 -0.13627 0.00000 0.00000 0.73133 + 30 3S 0.00432 -0.01506 0.00000 0.00000 1.91441 + 31 4PX 0.00000 0.00000 0.00000 0.02092 0.00000 + 32 4PY 0.00000 0.00000 0.02092 0.00000 0.00000 + 33 4PZ 0.02971 -0.03397 0.00000 0.00000 -0.01188 + 34 5PX 0.00000 0.00000 0.00000 0.01463 0.00000 + 35 5PY 0.00000 0.00000 0.01463 0.00000 0.00000 + 36 5PZ -0.00450 -0.00710 0.00000 0.00000 0.22892 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.12598 0.13819 0.13819 0.18012 0.21465 + 1 1 Cl 1S -0.00714 0.00000 0.00000 -0.02161 -0.01572 + 2 2S 0.05475 0.00000 0.00000 0.06456 0.04225 + 3 3S -0.00556 0.00000 0.00000 -0.16451 -0.12595 + 4 4S -0.45785 0.00000 0.00000 0.04128 0.05461 + 5 5S -0.65265 0.00000 0.00000 2.20126 4.70005 + 6 6PX 0.00000 0.00000 0.06835 0.00000 0.00000 + 7 6PY 0.00000 0.06835 0.00000 0.00000 0.00000 + 8 6PZ 0.03181 0.00000 0.00000 -0.12446 0.04744 + 9 7PX 0.00000 0.00000 -0.14576 0.00000 0.00000 + 10 7PY 0.00000 -0.14576 0.00000 0.00000 0.00000 + 11 7PZ -0.06935 0.00000 0.00000 0.32413 -0.06030 + 12 8PX 0.00000 0.00000 -0.46264 0.00000 0.00000 + 13 8PY 0.00000 -0.46264 0.00000 0.00000 0.00000 + 14 8PZ -0.02504 0.00000 0.00000 -0.08276 -1.42737 + 15 9PX 0.00000 0.00000 1.24614 0.00000 0.00000 + 16 9PY 0.00000 1.24614 0.00000 0.00000 0.00000 + 17 9PZ 1.54805 0.00000 0.00000 -0.60583 -1.23893 + 18 10D 0 0.04954 0.00000 0.00000 0.05059 -0.09982 + 19 10D+1 0.00000 0.00000 0.01349 0.00000 0.00000 + 20 10D-1 0.00000 0.01349 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 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Debye): + X= 0.0000 Y= 0.0000 Z= -1.2510 Tot= 1.2510 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -14.1615 YY= -14.1615 ZZ= -10.3330 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -1.2761 YY= -1.2761 ZZ= 2.5523 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -2.7296 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.1374 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.1374 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -16.6253 YYYY= -16.6253 ZZZZ= -13.7165 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -5.5418 XXZZ= -5.8457 YYZZ= -5.8457 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 7.008023744446D+00 E-N=-1.109753142945D+03 KE= 4.600579396534D+02 + Symmetry A1 KE= 3.685796696390D+02 + Symmetry A2 KE= 4.127521898108D-51 + Symmetry B1 KE= 4.573913500723D+01 + Symmetry B2 KE= 4.573913500723D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -104.851269 137.134839 + 2 O -10.576929 21.774410 + 3 O -8.044843 20.627678 + 4 O -8.041329 20.650561 + 5 O -8.041329 20.650561 + 6 O -1.118112 2.812936 + 7 O -0.624764 1.939972 + 8 O -0.477219 2.219006 + 9 O -0.477219 2.219006 + 10 V 0.035068 0.157997 + 11 V 0.125984 0.217881 + 12 V 0.138189 0.286768 + 13 V 0.138189 0.286768 + 14 V 0.180119 1.040977 + 15 V 0.214651 0.475767 + 16 V 0.319193 0.513570 + 17 V 0.319193 0.513570 + 18 V 0.471422 0.755116 + 19 V 0.471422 0.755116 + 20 V 0.491733 0.908826 + 21 V 0.575000 1.024751 + 22 V 0.607955 0.929317 + 23 V 0.607955 0.929317 + 24 V 0.893876 2.997543 + 25 V 0.923584 3.355878 + 26 V 0.923584 3.355878 + 27 V 1.032261 2.656889 + 28 V 1.385943 2.421696 + 29 V 1.385943 2.421696 + 30 V 1.386211 2.258111 + 31 V 1.386211 2.258111 + 32 V 1.449580 2.461025 + 33 V 1.785267 4.076127 + 34 V 1.856754 2.462128 + 35 V 1.856754 2.462128 + 36 V 2.423239 4.084738 + Total kinetic energy from orbitals= 4.600579396534D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Cl(35) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 19:06:12 2019, MaxMem= 13421772800 cpu: 4.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\Cl1H1\LOOS\04-Apr-201 + 9\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\Cl\H,1,1.28367 + 324\\Version=ES64L-G09RevD.01\State=1-SG\HF=-460.0925925\MP2=-460.2518 + 117\MP3=-460.2680637\PUHF=-460.0925925\PMP2-0=-460.2518117\MP4SDQ=-460 + .2683437\CCSD=-460.2682919\CCSD(T)=-460.2722587\RMSD=8.248e-09\PG=C*V + [C*(H1Cl1)]\\@ + + + FROM THE ASHES OF OUR DESPAIR GROW THE FLOWERS OF TOMORROW. + Job cpu time: 0 days 0 hours 13 minutes 10.6 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 19:06:12 2019. diff --git a/G09/Large_core/Molecules/avdz/HF.out b/G09/Large_core/Molecules/avdz/HF.out new file mode 100644 index 0000000..9233e54 --- /dev/null +++ b/G09/Large_core/Molecules/avdz/HF.out @@ -0,0 +1,1367 @@ + Entering Gaussian System, Link 0=g09 + Input=HF.inp + Output=HF.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-107100.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 107101. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 19:06:13 2019, MaxMem= 13421772800 cpu: 2.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + F + H 1 R + Variables: + R 0.91946 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 19 1 + AtmWgt= 18.9984033 1.0078250 + NucSpn= 1 1 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 2.6288670 2.7928460 + AtZNuc= 9.0000000 1.0000000 + Leave Link 101 at Thu Apr 4 19:06:13 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 0.919458 + --------------------------------------------------------------------- + Stoichiometry FH + Framework group C*V[C*(HF)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 0 0.000000 0.000000 0.091946 + 2 1 0 0.000000 0.000000 -0.827512 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 624.6208053 624.6208053 + Leave Link 202 at Thu Apr 4 19:06:13 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 32 were deleted. + AO basis set (Overlap normalization): + Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.173752367841 + 0.1471000000D+05 0.7229535153D-03 + 0.2207000000D+04 0.5569055564D-02 + 0.5028000000D+03 0.2834429748D-01 + 0.1426000000D+03 0.1067956983D+00 + 0.4647000000D+02 0.2878097307D+00 + 0.1670000000D+02 0.4517054881D+00 + 0.6356000000D+01 0.2668829077D+00 + Atom F1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.173752367841 + 0.1471000000D+05 0.9329717475D-05 + 0.5028000000D+03 0.3153039638D-03 + 0.1426000000D+03 -0.3125687006D-02 + 0.4647000000D+02 -0.1184270573D-01 + 0.1670000000D+02 -0.1257376908D+00 + 0.6356000000D+01 -0.9650219096D-01 + 0.1316000000D+01 0.1094036315D+01 + Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.173752367841 + 0.3897000000D+00 0.1000000000D+01 + Atom F1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.173752367841 + 0.9863000000D-01 0.1000000000D+01 + Atom F1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.173752367841 + 0.2267000000D+02 0.6483402149D-01 + 0.4977000000D+01 0.3405353598D+00 + 0.1347000000D+01 0.7346464068D+00 + Atom F1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.173752367841 + 0.3471000000D+00 0.1000000000D+01 + Atom F1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.173752367841 + 0.8502000000D-01 0.1000000000D+01 + Atom F1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.173752367841 + 0.1640000000D+01 0.1000000000D+01 + Atom F1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.173752367841 + 0.4640000000D+00 0.1000000000D+01 + Atom H2 Shell 10 S 3 bf 24 - 24 0.000000000000 0.000000000000 -1.563771310569 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 11 S 1 bf 25 - 25 0.000000000000 0.000000000000 -1.563771310569 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -1.563771310569 + 0.2974000000D-01 0.1000000000D+01 + Atom H2 Shell 13 P 1 bf 27 - 29 0.000000000000 0.000000000000 -1.563771310569 + 0.7270000000D+00 0.1000000000D+01 + Atom H2 Shell 14 P 1 bf 30 - 32 0.000000000000 0.000000000000 -1.563771310569 + 0.1410000000D+00 0.1000000000D+01 + There are 18 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 7 symmetry adapted cartesian basis functions of B1 symmetry. + There are 7 symmetry adapted cartesian basis functions of B2 symmetry. + There are 16 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 7 symmetry adapted basis functions of B1 symmetry. + There are 7 symmetry adapted basis functions of B2 symmetry. + 32 basis functions, 54 primitive gaussians, 34 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 5.1797855257 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 19:06:13 2019, MaxMem= 13421772800 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 32 RedAO= T EigKep= 4.28D-03 NBF= 16 2 7 7 + NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7 + Leave Link 302 at Thu Apr 4 19:06:13 2019, MaxMem= 13421772800 cpu: 3.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 19:06:13 2019, MaxMem= 13421772800 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -100.025471771831 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) + (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) (SG) (PI) + (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Thu Apr 4 19:06:13 2019, MaxMem= 13421772800 cpu: 3.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=997240. + IVT= 23142 IEndB= 23142 NGot= 13421772800 MDV= 13421670617 + LenX= 13421670617 LenY= 13421669020 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -100.011348789324 + DIIS: error= 2.89D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -100.011348789324 IErMin= 1 ErrMin= 2.89D-02 + ErrMax= 2.89D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-02 BMatP= 4.88D-02 + IDIUse=3 WtCom= 7.11D-01 WtEn= 2.89D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.656 Goal= None Shift= 0.000 + GapD= 0.656 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=3.95D-03 MaxDP=6.45D-02 OVMax= 6.22D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -100.026436435406 Delta-E= -0.015087646082 Rises=F Damp=F + DIIS: error= 1.86D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -100.026436435406 IErMin= 2 ErrMin= 1.86D-02 + ErrMax= 1.86D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-02 BMatP= 4.88D-02 + IDIUse=3 WtCom= 8.14D-01 WtEn= 1.86D-01 + Coeff-Com: 0.291D+00 0.709D+00 + Coeff-En: 0.373D-01 0.963D+00 + Coeff: 0.244D+00 0.756D+00 + Gap= 0.704 Goal= None Shift= 0.000 + RMSDP=1.86D-03 MaxDP=2.49D-02 DE=-1.51D-02 OVMax= 2.54D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -100.032922211643 Delta-E= -0.006485776237 Rises=F Damp=F + DIIS: error= 3.42D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -100.032922211643 IErMin= 3 ErrMin= 3.42D-03 + ErrMax= 3.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-04 BMatP= 1.16D-02 + IDIUse=3 WtCom= 9.66D-01 WtEn= 3.42D-02 + Coeff-Com: -0.283D-01 0.161D+00 0.867D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.273D-01 0.156D+00 0.872D+00 + Gap= 0.685 Goal= None Shift= 0.000 + RMSDP=4.18D-04 MaxDP=6.67D-03 DE=-6.49D-03 OVMax= 7.04D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -100.033347911084 Delta-E= -0.000425699441 Rises=F Damp=F + DIIS: error= 3.91D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -100.033347911084 IErMin= 4 ErrMin= 3.91D-04 + ErrMax= 3.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-06 BMatP= 6.67D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.91D-03 + Coeff-Com: 0.459D-02-0.571D-01-0.250D+00 0.130D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.457D-02-0.569D-01-0.249D+00 0.130D+01 + Gap= 0.686 Goal= None Shift= 0.000 + RMSDP=1.13D-04 MaxDP=1.30D-03 DE=-4.26D-04 OVMax= 1.68D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -100.033358366326 Delta-E= -0.000010455242 Rises=F Damp=F + DIIS: error= 1.10D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -100.033358366326 IErMin= 5 ErrMin= 1.10D-04 + ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-07 BMatP= 4.95D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 + Coeff-Com: 0.733D-03 0.243D-03-0.246D-02-0.216D+00 0.122D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.733D-03 0.243D-03-0.245D-02-0.216D+00 0.122D+01 + Gap= 0.686 Goal= None Shift= 0.000 + RMSDP=3.09D-05 MaxDP=3.74D-04 DE=-1.05D-05 OVMax= 4.75D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -100.033358991704 Delta-E= -0.000000625377 Rises=F Damp=F + DIIS: error= 1.75D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -100.033358991704 IErMin= 6 ErrMin= 1.75D-05 + ErrMax= 1.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.49D-09 BMatP= 2.59D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.281D-03 0.238D-02 0.121D-01-0.269D-01-0.220D+00 0.123D+01 + Coeff: -0.281D-03 0.238D-02 0.121D-01-0.269D-01-0.220D+00 0.123D+01 + Gap= 0.686 Goal= None Shift= 0.000 + RMSDP=5.36D-06 MaxDP=5.37D-05 DE=-6.25D-07 OVMax= 9.31D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -100.033359011669 Delta-E= -0.000000019965 Rises=F Damp=F + DIIS: error= 2.16D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -100.033359011669 IErMin= 7 ErrMin= 2.16D-06 + ErrMax= 2.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.66D-11 BMatP= 9.49D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.715D-04-0.739D-03-0.372D-02 0.138D-01 0.356D-01-0.322D+00 + Coeff-Com: 0.128D+01 + Coeff: 0.715D-04-0.739D-03-0.372D-02 0.138D-01 0.356D-01-0.322D+00 + Coeff: 0.128D+01 + Gap= 0.686 Goal= None Shift= 0.000 + RMSDP=4.17D-07 MaxDP=3.78D-06 DE=-2.00D-08 OVMax= 7.34D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -100.033359011801 Delta-E= -0.000000000132 Rises=F Damp=F + DIIS: error= 1.65D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -100.033359011801 IErMin= 8 ErrMin= 1.65D-07 + ErrMax= 1.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-13 BMatP= 8.66D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.119D-04 0.130D-03 0.661D-03-0.266D-02-0.562D-02 0.579D-01 + Coeff-Com: -0.289D+00 0.124D+01 + Coeff: -0.119D-04 0.130D-03 0.661D-03-0.266D-02-0.562D-02 0.579D-01 + Coeff: -0.289D+00 0.124D+01 + Gap= 0.686 Goal= None Shift= 0.000 + RMSDP=7.15D-08 MaxDP=9.61D-07 DE=-1.32D-10 OVMax= 7.97D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -100.033359011802 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.58D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -100.033359011802 IErMin= 9 ErrMin= 1.58D-08 + ErrMax= 1.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.88D-15 BMatP= 6.18D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.509D-06-0.640D-05-0.360D-04 0.186D-03 0.141D-03-0.305D-02 + Coeff-Com: 0.204D-01-0.145D+00 0.113D+01 + Coeff: 0.509D-06-0.640D-05-0.360D-04 0.186D-03 0.141D-03-0.305D-02 + Coeff: 0.204D-01-0.145D+00 0.113D+01 + Gap= 0.686 Goal= None Shift= 0.000 + RMSDP=6.57D-09 MaxDP=8.23D-08 DE=-1.25D-12 OVMax= 6.46D-08 + + SCF Done: E(ROHF) = -100.033359012 A.U. after 9 cycles + NFock= 9 Conv=0.66D-08 -V/T= 2.0010 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 9.993440118680D+01 PE=-2.503826446287D+02 EE= 4.523509890441D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Thu Apr 4 19:06:14 2019, MaxMem= 13421772800 cpu: 7.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.97D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 5.01D-05 + Largest core mixing into a valence orbital is 1.67D-05 + Largest valence mixing into a core orbital is 5.01D-05 + Largest core mixing into a valence orbital is 1.67D-05 + Range of M.O.s used for correlation: 2 32 + NBasis= 32 NAE= 5 NBE= 5 NFC= 1 NFV= 0 + NROrb= 31 NOA= 4 NOB= 4 NVA= 27 NVB= 27 + Singles contribution to E2= -0.7757166819D-16 + Leave Link 801 at Thu Apr 4 19:06:14 2019, MaxMem= 13421772800 cpu: 3.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 4 LenV= 13421588776 + LASXX= 13853 LTotXX= 13853 LenRXX= 13853 + LTotAB= 15942 MaxLAS= 73780 LenRXY= 73780 + NonZer= 79360 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 808529 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 4 LenV= 13421588776 + LASXX= 13853 LTotXX= 13853 LenRXX= 73780 + LTotAB= 12122 MaxLAS= 73780 LenRXY= 12122 + NonZer= 79360 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 806798 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.6593654094D-02 E2= -0.2973158123D-01 + alpha-beta T2 = 0.3512875035D-01 E2= -0.1629509887D+00 + beta-beta T2 = 0.6593654094D-02 E2= -0.2973158123D-01 + ANorm= 0.1023873068D+01 + E2 = -0.2224141512D+00 EUMP2 = -0.10025577316299D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.10003335901D+03 E(PMP2)= -0.10025577316D+03 + Leave Link 804 at Thu Apr 4 19:06:14 2019, MaxMem= 13421772800 cpu: 3.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=963130. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + MP4(R+Q)= 0.23116956D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.6603762D-02 conv= 1.00D-05. + RLE energy= -0.2207880128 + E3= -0.67358050D-03 EROMP3= -0.10025644674D+03 + E4(SDQ)= -0.36951624D-02 ROMP4(SDQ)= -0.10026014191D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.22077604 E(Corr)= -100.25413505 + NORM(A)= 0.10234816D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.4737731D-01 conv= 1.00D-05. + RLE energy= -0.2208639313 + DE(Corr)= -0.22112203 E(CORR)= -100.25448104 Delta=-3.46D-04 + NORM(A)= 0.10233934D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.2662868D-01 conv= 1.00D-05. + RLE energy= -0.2232209151 + DE(Corr)= -0.22175042 E(CORR)= -100.25510944 Delta=-6.28D-04 + NORM(A)= 0.10241586D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 7.7675923D-02 conv= 1.00D-05. + RLE energy= -0.2304976897 + DE(Corr)= -0.22341707 E(CORR)= -100.25677608 Delta=-1.67D-03 + NORM(A)= 0.10313039D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.3425832D-01 conv= 1.00D-05. + RLE energy= -0.2258614960 + DE(Corr)= -0.23066506 E(CORR)= -100.26402408 Delta=-7.25D-03 + NORM(A)= 0.10258615D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 9.6928639D-03 conv= 1.00D-05. + RLE energy= -0.2261171223 + DE(Corr)= -0.22578915 E(CORR)= -100.25914816 Delta= 4.88D-03 + NORM(A)= 0.10261210D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.7503415D-04 conv= 1.00D-05. + RLE energy= -0.2261090273 + DE(Corr)= -0.22610455 E(CORR)= -100.25946356 Delta=-3.15D-04 + NORM(A)= 0.10261271D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 8.0515793D-05 conv= 1.00D-05. + RLE energy= -0.2261093106 + DE(Corr)= -0.22610970 E(CORR)= -100.25946872 Delta=-5.15D-06 + NORM(A)= 0.10261280D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.3078461D-05 conv= 1.00D-05. + RLE energy= -0.2261091553 + DE(Corr)= -0.22610894 E(CORR)= -100.25946795 Delta= 7.67D-07 + NORM(A)= 0.10261283D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 5.4565784D-06 conv= 1.00D-05. + RLE energy= -0.2261091150 + DE(Corr)= -0.22610910 E(CORR)= -100.25946811 Delta=-1.61D-07 + NORM(A)= 0.10261284D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.8316009D-06 conv= 1.00D-05. + RLE energy= -0.2261091185 + DE(Corr)= -0.22610913 E(CORR)= -100.25946814 Delta=-2.80D-08 + NORM(A)= 0.10261284D+01 + CI/CC converged in 11 iterations to DelEn=-2.80D-08 Conv= 1.00D-07 ErrA1= 1.83D-06 Conv= 1.00D-05 + Largest amplitude= 3.60D-02 + Time for triples= 596.27 seconds. + T4(CCSD)= -0.47376720D-02 + T5(CCSD)= 0.56019823D-03 + CCSD(T)= -0.10026364561D+03 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 19:06:46 2019, MaxMem= 13421772800 cpu: 745.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) + (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI) + (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -26.31098 -1.60669 -0.77033 -0.65052 -0.65052 + Alpha virt. eigenvalues -- 0.03573 0.19432 0.24412 0.24412 0.25628 + Alpha virt. eigenvalues -- 0.36098 0.40259 0.40259 0.66063 0.93961 + Alpha virt. eigenvalues -- 1.34646 1.34646 1.43172 1.43172 1.62352 + Alpha virt. eigenvalues -- 1.67040 1.67040 2.06630 2.16026 2.16026 + Alpha virt. eigenvalues -- 2.66506 3.59421 4.85253 4.85253 4.92554 + Alpha virt. eigenvalues -- 4.92554 5.14777 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -26.31098 -1.60669 -0.77033 -0.65052 -0.65052 + 1 1 F 1S 0.99713 -0.22391 -0.05306 0.00000 0.00000 + 2 2S 0.01534 0.48850 0.11493 0.00000 0.00000 + 3 3S -0.00549 0.47050 0.26193 0.00000 0.00000 + 4 4S -0.00406 0.09684 0.00124 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.66471 + 6 5PY 0.00000 0.00000 0.00000 0.66471 0.00000 + 7 5PZ -0.00107 -0.06192 0.56241 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.44637 + 9 6PY 0.00000 0.00000 0.00000 0.44637 0.00000 + 10 6PZ 0.00171 0.01279 0.26701 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.05435 + 12 7PY 0.00000 0.00000 0.00000 0.05435 0.00000 + 13 7PZ 0.00118 -0.02896 0.04679 0.00000 0.00000 + 14 8D 0 -0.00001 0.00859 -0.01879 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00904 + 16 8D-1 0.00000 0.00000 0.00000 -0.00904 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00045 -0.01896 0.01774 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01582 + 21 9D-1 0.00000 0.00000 0.00000 -0.01582 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00113 0.19975 -0.40803 0.00000 0.00000 + 25 2S 0.00562 -0.09980 0.00527 0.00000 0.00000 + 26 3S 0.00016 -0.00169 -0.00019 0.00000 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.02487 + 28 4PY 0.00000 0.00000 0.00000 0.02487 0.00000 + 29 4PZ 0.00002 0.04972 -0.06867 0.00000 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.01341 + 31 5PY 0.00000 0.00000 0.00000 0.01341 0.00000 + 32 5PZ 0.00226 -0.02679 0.02380 0.00000 0.00000 + 6 7 8 9 10 + V V V V V + Eigenvalues -- 0.03573 0.19432 0.24412 0.24412 0.25628 + 1 1 F 1S 0.02219 0.01657 0.00000 0.00000 0.05232 + 2 2S -0.05715 -0.08394 0.00000 0.00000 -0.09274 + 3 3S -0.09803 0.15098 0.00000 0.00000 -0.41000 + 4 4S -1.13566 4.06849 0.00000 0.00000 -0.41306 + 5 5PX 0.00000 0.00000 -0.17617 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 -0.17617 0.00000 + 7 5PZ 0.06880 0.21882 0.00000 0.00000 0.05787 + 8 6PX 0.00000 0.00000 -0.33147 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 -0.33147 0.00000 + 10 6PZ 0.11509 0.04625 0.00000 0.00000 -0.00938 + 11 7PX 0.00000 0.00000 1.27705 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 1.27705 0.00000 + 13 7PZ 0.27015 -1.83303 0.00000 0.00000 1.56651 + 14 8D 0 -0.00059 -0.00435 0.00000 0.00000 0.01030 + 15 8D+1 0.00000 0.00000 0.00798 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00798 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00722 0.03537 0.00000 0.00000 -0.01588 + 20 9D+1 0.00000 0.00000 -0.01723 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 -0.01723 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.04187 0.04409 0.00000 0.00000 0.11788 + 25 2S 0.70915 -3.14109 0.00000 0.00000 2.01912 + 26 3S 1.33626 -1.07487 0.00000 0.00000 -0.59600 + 27 4PX 0.00000 0.00000 0.01444 0.00000 0.00000 + 28 4PY 0.00000 0.00000 0.00000 0.01444 0.00000 + 29 4PZ -0.00936 -0.05248 0.00000 0.00000 0.00228 + 30 5PX 0.00000 0.00000 -0.21742 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 -0.21742 0.00000 + 32 5PZ 0.17144 -1.29027 0.00000 0.00000 -0.37031 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.36098 0.40259 0.40259 0.66063 0.93961 + 1 1 F 1S 0.03934 0.00000 0.00000 0.07561 0.00627 + 2 2S -0.07087 0.00000 0.00000 -0.03269 0.16320 + 3 3S -0.30813 0.00000 0.00000 -1.43852 -0.97264 + 4 4S 6.17156 0.00000 0.00000 -7.65275 -6.36323 + 5 5PX 0.00000 -0.08023 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 -0.08023 0.00000 0.00000 + 7 5PZ -0.11963 0.00000 0.00000 0.28667 -0.18370 + 8 6PX 0.00000 -0.26706 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 -0.26706 0.00000 0.00000 + 10 6PZ -0.54677 0.00000 0.00000 0.70961 0.50040 + 11 7PX 0.00000 -1.05856 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 -1.05856 0.00000 0.00000 + 13 7PZ -2.12960 0.00000 0.00000 1.87012 2.29112 + 14 8D 0 -0.01047 0.00000 0.00000 -0.00616 -0.04300 + 15 8D+1 0.00000 -0.02195 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 -0.02195 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.07875 0.00000 0.00000 0.06008 -0.45074 + 20 9D+1 0.00000 0.04835 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.04835 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S -0.18588 0.00000 0.00000 0.28589 -0.87773 + 25 2S -5.54819 0.00000 0.00000 7.95640 7.88062 + 26 3S -0.64205 0.00000 0.00000 0.73992 0.14567 + 27 4PX 0.00000 -0.00315 0.00000 0.00000 0.00000 + 28 4PY 0.00000 0.00000 -0.00315 0.00000 0.00000 + 29 4PZ -0.07921 0.00000 0.00000 -0.04472 0.43562 + 30 5PX 0.00000 1.69165 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 1.69165 0.00000 0.00000 + 32 5PZ -0.61024 0.00000 0.00000 3.36056 1.66533 + 16 17 18 19 20 + V V V V V + Eigenvalues -- 1.34646 1.34646 1.43172 1.43172 1.62352 + 1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.03526 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.06745 + 3 3S 0.00000 0.00000 0.00000 0.00000 -0.96223 + 4 4S 0.00000 0.00000 0.00000 0.00000 -3.95168 + 5 5PX 0.00000 0.00000 -0.03210 0.00000 0.00000 + 6 5PY 0.00000 0.00000 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0.00135 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00259 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00106 -0.00779 -0.00743 -0.00227 0.00000 + 6 7 8 9 10 + 6 5PY 0.88369 + 7 5PZ 0.00000 0.64029 + 8 6PX 0.00000 0.00000 0.39849 + 9 6PY 0.29098 0.00000 0.00000 0.39849 + 10 6PZ 0.00000 0.14649 0.00000 0.00000 0.14292 + 11 7PX 0.00000 0.00000 0.02735 0.00000 0.00000 + 12 7PY 0.00900 0.00000 0.00000 0.02735 0.00000 + 13 7PZ 0.00000 0.00700 0.00000 0.00000 0.01367 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.11409 0.00000 0.00000 0.13173 + 25 2S 0.00000 -0.00146 0.00000 0.00000 -0.00009 + 26 3S 0.00000 0.00000 0.00000 0.00000 0.00001 + 27 4PX 0.00000 0.00000 0.00924 0.00000 0.00000 + 28 4PY 0.00582 0.00000 0.00000 0.00924 0.00000 + 29 4PZ 0.00000 0.02870 0.00000 0.00000 0.00617 + 30 5PX 0.00000 0.00000 0.00692 0.00000 0.00000 + 31 5PY 0.00259 0.00000 0.00000 0.00692 0.00000 + 32 5PZ 0.00000 0.00098 0.00000 0.00000 0.00274 + 11 12 13 14 15 + 11 7PX 0.00591 + 12 7PY 0.00000 0.00591 + 13 7PZ 0.00000 0.00000 0.00606 + 14 8D 0 0.00000 0.00000 0.00000 0.00085 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00016 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 -0.00052 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00015 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 0.01978 0.00309 0.00000 + 25 2S 0.00000 0.00000 -0.00315 -0.00003 0.00000 + 26 3S 0.00000 0.00000 -0.00002 0.00000 0.00000 + 27 4PX 0.00063 0.00000 0.00000 0.00000 0.00011 + 28 4PY 0.00000 0.00063 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 -0.00117 0.00050 0.00000 + 30 5PX 0.00115 0.00000 0.00000 0.00000 0.00001 + 31 5PY 0.00000 0.00115 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00202 0.00005 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00016 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00135 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00050 + 21 9D-1 0.00015 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 0.00000 -0.00959 0.00000 + 25 2S 0.00000 0.00000 0.00000 0.00030 0.00000 + 26 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00045 + 28 4PY 0.00011 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 0.00000 0.00042 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00011 + 31 5PY 0.00001 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 -0.00038 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00050 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 0.00000 0.41279 + 25 2S 0.00000 0.00000 0.00000 -0.03024 0.02004 + 26 3S 0.00000 0.00000 0.00000 -0.00016 0.00024 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00045 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00011 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3S 0.00001 + 27 4PX 0.00000 0.00124 + 28 4PY 0.00000 0.00000 0.00124 + 29 4PZ 0.00000 0.00000 0.00000 0.01437 + 30 5PX 0.00000 0.00031 0.00000 0.00000 0.00036 + 31 5PY 0.00000 0.00000 0.00031 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 -0.00277 0.00000 + 31 32 + 31 5PY 0.00036 + 32 5PZ 0.00000 0.00258 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 F 1S 1.99901 0.99950 0.99950 0.00000 + 2 2S 0.90872 0.45436 0.45436 0.00000 + 3 3S 0.94018 0.47009 0.47009 0.00000 + 4 4S 0.11789 0.05894 0.05894 0.00000 + 5 5PX 1.19208 0.59604 0.59604 0.00000 + 6 5PY 1.19208 0.59604 0.59604 0.00000 + 7 5PZ 0.93610 0.46805 0.46805 0.00000 + 8 6PX 0.73298 0.36649 0.36649 0.00000 + 9 6PY 0.73298 0.36649 0.36649 0.00000 + 10 6PZ 0.44364 0.22182 0.22182 0.00000 + 11 7PX 0.04403 0.02202 0.02202 0.00000 + 12 7PY 0.04403 0.02202 0.02202 0.00000 + 13 7PZ 0.04420 0.02210 0.02210 0.00000 + 14 8D 0 0.00395 0.00198 0.00198 0.00000 + 15 8D+1 0.00043 0.00022 0.00022 0.00000 + 16 8D-1 0.00043 0.00022 0.00022 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00841 -0.00421 -0.00421 0.00000 + 20 9D+1 0.00121 0.00061 0.00061 0.00000 + 21 9D-1 0.00121 0.00061 0.00061 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.67281 0.33640 0.33640 0.00000 + 25 2S -0.11148 -0.05574 -0.05574 0.00000 + 26 3S -0.00096 -0.00048 -0.00048 0.00000 + 27 4PX 0.01780 0.00890 0.00890 0.00000 + 28 4PY 0.01780 0.00890 0.00890 0.00000 + 29 4PZ 0.06557 0.03279 0.03279 0.00000 + 30 5PX 0.01145 0.00573 0.00573 0.00000 + 31 5PY 0.01145 0.00573 0.00573 0.00000 + 32 5PZ -0.01121 -0.00560 -0.00560 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 F 9.041889 0.284877 + 2 H 0.284877 0.388357 + Atomic-Atomic Spin Densities. + 1 2 + 1 F 0.000000 0.000000 + 2 H 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 F -0.326766 0.000000 + 2 H 0.326766 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 F 0.000000 0.000000 + Electronic spatial extent (au): = 13.8769 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.9359 Tot= 1.9359 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -5.7259 YY= -5.7259 ZZ= -3.5586 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.7224 YY= -0.7224 ZZ= 1.4449 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -1.9750 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.1518 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.1518 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -3.8135 YYYY= -3.8135 ZZZZ= -3.3297 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -1.2712 XXZZ= -1.4506 YYZZ= -1.4506 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 5.179785525706D+00 E-N=-2.503826442176D+02 KE= 9.993440118680D+01 + Symmetry A1 KE= 8.745374110041D+01 + Symmetry A2 KE=-1.410236648520D-51 + Symmetry B1 KE= 6.240330043193D+00 + Symmetry B2 KE= 6.240330043193D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -26.310975 37.247968 + 2 O -1.606685 3.769629 + 3 O -0.770331 2.709274 + 4 O -0.650516 3.120165 + 5 O -0.650516 3.120165 + 6 V 0.035732 0.133899 + 7 V 0.194323 0.590987 + 8 V 0.244124 0.460871 + 9 V 0.244124 0.460871 + 10 V 0.256280 0.522638 + 11 V 0.360976 0.617829 + 12 V 0.402589 0.516783 + 13 V 0.402589 0.516783 + 14 V 0.660628 1.602983 + 15 V 0.939613 1.729405 + 16 V 1.346457 1.601446 + 17 V 1.346457 1.601446 + 18 V 1.431724 1.795578 + 19 V 1.431724 1.795578 + 20 V 1.623524 2.984387 + 21 V 1.670395 4.706058 + 22 V 1.670395 4.706058 + 23 V 2.066301 4.085747 + 24 V 2.160261 2.513894 + 25 V 2.160261 2.513894 + 26 V 2.665065 5.769907 + 27 V 3.594208 5.205926 + 28 V 4.852534 6.611556 + 29 V 4.852534 6.611556 + 30 V 4.925543 6.715880 + 31 V 4.925543 6.715880 + 32 V 5.147773 7.059871 + Total kinetic energy from orbitals= 9.993440118680D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 F(19) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 19:06:46 2019, MaxMem= 13421772800 cpu: 4.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\F1H1\LOOS\04-Apr-2019 + \0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\F\H,1,0.9194579 + 3\\Version=ES64L-G09RevD.01\State=1-SG\HF=-100.033359\MP2=-100.2557732 + \MP3=-100.2564467\PUHF=-100.033359\PMP2-0=-100.2557732\MP4SDQ=-100.260 + 1419\CCSD=-100.2594681\CCSD(T)=-100.2636456\RMSD=6.566e-09\PG=C*V [C*( + H1F1)]\\@ + + + MYSTERY IS THE WISDOM OF BLOCKHEADS... HORACE WALPOLE + Job cpu time: 0 days 0 hours 12 minutes 58.4 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 19:06:46 2019. diff --git a/G09/Large_core/Molecules/avdz/HOCl.out b/G09/Large_core/Molecules/avdz/HOCl.out new file mode 100644 index 0000000..0f6379a --- /dev/null +++ b/G09/Large_core/Molecules/avdz/HOCl.out @@ -0,0 +1,2872 @@ + Entering Gaussian System, Link 0=g09 + Input=HOCl.inp + Output=HOCl.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-107401.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 107402. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 19:06:47 2019, MaxMem= 13421772800 cpu: 1.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + O + H 1 OH + Cl 1 OCl 2 HOCl + Variables: + OH 0.96805 + OCl 1.70746 + HOCl 102.46612 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 16 1 35 + AtmWgt= 15.9949146 1.0078250 34.9688527 + NucSpn= 0 1 3 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 -8.1650000 + NMagM= 0.0000000 2.7928460 0.8218740 + AtZNuc= 8.0000000 1.0000000 17.0000000 + Leave Link 101 at Thu Apr 4 19:06:47 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 0.968046 + 3 17 0 1.667202 0.000000 -0.368576 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 O 0.000000 + 2 H 0.968046 0.000000 + 3 Cl 1.707457 2.136849 0.000000 + Stoichiometry ClHO + Framework group CS[SG(ClHO)] + Deg. of freedom 3 + Full point group CS NOp 2 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.036355 1.108377 0.000000 + 2 1 0 -0.908869 1.317342 0.000000 + 3 17 0 0.036355 -0.599080 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 606.9511164 14.8946179 14.5378580 + Leave Link 202 at Thu Apr 4 19:06:47 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 85 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.068700529445 2.094529639633 0.000000000000 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O1 Shell 2 S 7 bf 2 - 2 0.068700529445 2.094529639633 0.000000000000 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.068700529445 2.094529639633 0.000000000000 + 0.3023000000D+00 0.1000000000D+01 + Atom O1 Shell 4 S 1 bf 4 - 4 0.068700529445 2.094529639633 0.000000000000 + 0.7896000000D-01 0.1000000000D+01 + Atom O1 Shell 5 P 3 bf 5 - 7 0.068700529445 2.094529639633 0.000000000000 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O1 Shell 6 P 1 bf 8 - 10 0.068700529445 2.094529639633 0.000000000000 + 0.2753000000D+00 0.1000000000D+01 + Atom O1 Shell 7 P 1 bf 11 - 13 0.068700529445 2.094529639633 0.000000000000 + 0.6856000000D-01 0.1000000000D+01 + Atom O1 Shell 8 D 1 bf 14 - 18 0.068700529445 2.094529639633 0.000000000000 + 0.1185000000D+01 0.1000000000D+01 + Atom O1 Shell 9 D 1 bf 19 - 23 0.068700529445 2.094529639633 0.000000000000 + 0.3320000000D+00 0.1000000000D+01 + Atom H2 Shell 10 S 3 bf 24 - 24 -1.717513236135 2.489415791853 0.000000000000 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 11 S 1 bf 25 - 25 -1.717513236135 2.489415791853 0.000000000000 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 12 S 1 bf 26 - 26 -1.717513236135 2.489415791853 0.000000000000 + 0.2974000000D-01 0.1000000000D+01 + Atom H2 Shell 13 P 1 bf 27 - 29 -1.717513236135 2.489415791853 0.000000000000 + 0.7270000000D+00 0.1000000000D+01 + Atom H2 Shell 14 P 1 bf 30 - 32 -1.717513236135 2.489415791853 0.000000000000 + 0.1410000000D+00 0.1000000000D+01 + Atom Cl3 Shell 15 S 9 bf 33 - 33 0.068700529445 -1.132097229936 0.000000000000 + 0.1279000000D+06 0.2408031561D-03 + 0.1917000000D+05 0.1868281399D-02 + 0.4363000000D+04 0.9694154040D-02 + 0.1236000000D+04 0.3925828587D-01 + 0.4036000000D+03 0.1257356400D+00 + 0.1457000000D+03 0.2988351996D+00 + 0.5681000000D+02 0.4208754485D+00 + 0.2323000000D+02 0.2365405891D+00 + 0.6644000000D+01 0.2173229091D-01 + Atom Cl3 Shell 16 S 8 bf 34 - 34 0.068700529445 -1.132097229936 0.000000000000 + 0.4363000000D+04 -0.5509651144D-04 + 0.1236000000D+04 -0.1827052095D-03 + 0.4036000000D+03 -0.3349963673D-02 + 0.1457000000D+03 -0.1551112657D-01 + 0.5681000000D+02 -0.8105480450D-01 + 0.2323000000D+02 -0.6242986825D-01 + 0.6644000000D+01 0.5017502668D+00 + 0.2575000000D+01 0.6035924775D+00 + Atom Cl3 Shell 17 S 8 bf 35 - 35 0.068700529445 -1.132097229936 0.000000000000 + 0.4363000000D+04 -0.8775576945D-05 + 0.1236000000D+04 0.3255402581D-04 + 0.1457000000D+03 0.1779675118D-02 + 0.5681000000D+02 0.5055938978D-02 + 0.2323000000D+02 0.1351339040D-01 + 0.6644000000D+01 -0.1324943422D+00 + 0.2575000000D+01 -0.4360576759D+00 + 0.5371000000D+00 0.1237601371D+01 + Atom Cl3 Shell 18 S 1 bf 36 - 36 0.068700529445 -1.132097229936 0.000000000000 + 0.1938000000D+00 0.1000000000D+01 + Atom Cl3 Shell 19 S 1 bf 37 - 37 0.068700529445 -1.132097229936 0.000000000000 + 0.6080000000D-01 0.1000000000D+01 + Atom Cl3 Shell 20 P 6 bf 38 - 40 0.068700529445 -1.132097229936 0.000000000000 + 0.4176000000D+03 0.5264464995D-02 + 0.9833000000D+02 0.3986808520D-01 + 0.3104000000D+02 0.1648068774D+00 + 0.1119000000D+02 0.3876806852D+00 + 0.4249000000D+01 0.4575650195D+00 + 0.1624000000D+01 0.1513597742D+00 + Atom Cl3 Shell 21 P 6 bf 41 - 43 0.068700529445 -1.132097229936 0.000000000000 + 0.9833000000D+02 0.1400555738D-03 + 0.3104000000D+02 -0.3104349717D-02 + 0.1119000000D+02 -0.7983955198D-02 + 0.4249000000D+01 -0.4288879095D-01 + 0.1624000000D+01 0.1968140533D+00 + 0.5322000000D+00 0.8722929134D+00 + Atom Cl3 Shell 22 P 1 bf 44 - 46 0.068700529445 -1.132097229936 0.000000000000 + 0.1620000000D+00 0.1000000000D+01 + Atom Cl3 Shell 23 P 1 bf 47 - 49 0.068700529445 -1.132097229936 0.000000000000 + 0.4660000000D-01 0.1000000000D+01 + Atom Cl3 Shell 24 D 1 bf 50 - 54 0.068700529445 -1.132097229936 0.000000000000 + 0.6000000000D+00 0.1000000000D+01 + Atom Cl3 Shell 25 D 1 bf 55 - 59 0.068700529445 -1.132097229936 0.000000000000 + 0.1960000000D+00 0.1000000000D+01 + There are 46 symmetry adapted cartesian basis functions of A' symmetry. + There are 17 symmetry adapted cartesian basis functions of A" symmetry. + There are 42 symmetry adapted basis functions of A' symmetry. + There are 17 symmetry adapted basis functions of A" symmetry. + 59 basis functions, 135 primitive gaussians, 63 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 50.7323796550 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 19:06:47 2019, MaxMem= 13421772800 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 59 RedAO= T EigKep= 2.68D-03 NBF= 42 17 + NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 42 17 + Leave Link 302 at Thu Apr 4 19:06:47 2019, MaxMem= 13421772800 cpu: 3.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 19:06:47 2019, MaxMem= 13421772800 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.97D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -534.480574633343 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') + (A") (A') (A") + Virtual (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') + (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') + (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') + (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') + (A') (A") (A') (A") (A') (A') + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Thu Apr 4 19:06:47 2019, MaxMem= 13421772800 cpu: 3.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2527369. + IVT= 32466 IEndB= 32466 NGot= 13421772800 MDV= 13420109326 + LenX= 13420109326 LenY= 13420104916 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1770 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -534.831324174644 + DIIS: error= 2.61D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -534.831324174644 IErMin= 1 ErrMin= 2.61D-02 + ErrMax= 2.61D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-01 BMatP= 1.16D-01 + IDIUse=3 WtCom= 7.39D-01 WtEn= 2.61D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.546 Goal= None Shift= 0.000 + GapD= 0.546 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=4.29D-03 MaxDP=9.94D-02 OVMax= 9.81D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -534.865201036677 Delta-E= -0.033876862033 Rises=F Damp=F + DIIS: error= 2.02D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -534.865201036677 IErMin= 2 ErrMin= 2.02D-02 + ErrMax= 2.02D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-02 BMatP= 1.16D-01 + IDIUse=3 WtCom= 7.98D-01 WtEn= 2.02D-01 + Coeff-Com: 0.281D+00 0.719D+00 + Coeff-En: 0.112D+00 0.888D+00 + Coeff: 0.247D+00 0.753D+00 + Gap= 0.531 Goal= None Shift= 0.000 + RMSDP=2.30D-03 MaxDP=4.57D-02 DE=-3.39D-02 OVMax= 5.79D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -534.883809420704 Delta-E= -0.018608384027 Rises=F Damp=F + DIIS: error= 5.85D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -534.883809420704 IErMin= 3 ErrMin= 5.85D-03 + ErrMax= 5.85D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-03 BMatP= 2.77D-02 + IDIUse=3 WtCom= 9.41D-01 WtEn= 5.85D-02 + Coeff-Com: -0.246D-01 0.237D+00 0.788D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.232D-01 0.223D+00 0.800D+00 + Gap= 0.482 Goal= None Shift= 0.000 + RMSDP=6.39D-04 MaxDP=1.51D-02 DE=-1.86D-02 OVMax= 1.97D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -534.886527167735 Delta-E= -0.002717747031 Rises=F Damp=F + DIIS: error= 1.11D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -534.886527167735 IErMin= 4 ErrMin= 1.11D-03 + ErrMax= 1.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-05 BMatP= 3.39D-03 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.11D-02 + Coeff-Com: -0.531D-02-0.346D-01-0.267D-02 0.104D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.525D-02-0.342D-01-0.264D-02 0.104D+01 + Gap= 0.481 Goal= None Shift= 0.000 + RMSDP=1.11D-04 MaxDP=2.36D-03 DE=-2.72D-03 OVMax= 2.45D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -534.886586799142 Delta-E= -0.000059631406 Rises=F Damp=F + DIIS: error= 2.37D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -534.886586799142 IErMin= 5 ErrMin= 2.37D-04 + ErrMax= 2.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-06 BMatP= 4.23D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.37D-03 + Coeff-Com: 0.277D-02-0.217D-01-0.670D-01-0.451D-01 0.113D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.276D-02-0.217D-01-0.668D-01-0.450D-01 0.113D+01 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=5.75D-05 MaxDP=8.71D-04 DE=-5.96D-05 OVMax= 1.40D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -534.886596094214 Delta-E= -0.000009295072 Rises=F Damp=F + DIIS: error= 7.42D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -534.886596094214 IErMin= 6 ErrMin= 7.42D-05 + ErrMax= 7.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-07 BMatP= 3.55D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.820D-03 0.103D-01 0.310D-01-0.700D-01-0.472D+00 0.150D+01 + Coeff: -0.820D-03 0.103D-01 0.310D-01-0.700D-01-0.472D+00 0.150D+01 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=2.68D-05 MaxDP=4.40D-04 DE=-9.30D-06 OVMax= 7.38D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -534.886597627524 Delta-E= -0.000001533310 Rises=F Damp=F + DIIS: error= 1.76D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -534.886597627524 IErMin= 7 ErrMin= 1.76D-05 + ErrMax= 1.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-08 BMatP= 4.18D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.345D-04-0.200D-03 0.380D-03 0.156D-01-0.265D-01-0.207D+00 + Coeff-Com: 0.122D+01 + Coeff: -0.345D-04-0.200D-03 0.380D-03 0.156D-01-0.265D-01-0.207D+00 + Coeff: 0.122D+01 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=6.58D-06 MaxDP=8.34D-05 DE=-1.53D-06 OVMax= 1.90D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -534.886597719871 Delta-E= -0.000000092346 Rises=F Damp=F + DIIS: error= 5.86D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -534.886597719871 IErMin= 8 ErrMin= 5.86D-06 + ErrMax= 5.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-09 BMatP= 2.35D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.549D-04-0.811D-03-0.231D-02 0.384D-02 0.399D-01-0.761D-01 + Coeff-Com: -0.252D+00 0.129D+01 + Coeff: 0.549D-04-0.811D-03-0.231D-02 0.384D-02 0.399D-01-0.761D-01 + Coeff: -0.252D+00 0.129D+01 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=2.27D-06 MaxDP=2.87D-05 DE=-9.23D-08 OVMax= 8.04D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -534.886597730290 Delta-E= -0.000000010420 Rises=F Damp=F + DIIS: error= 1.91D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -534.886597730290 IErMin= 9 ErrMin= 1.91D-06 + ErrMax= 1.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-10 BMatP= 2.23D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.185D-04 0.373D-03 0.960D-03-0.447D-02-0.131D-01 0.678D-01 + Coeff-Com: -0.106D+00-0.409D+00 0.146D+01 + Coeff: -0.185D-04 0.373D-03 0.960D-03-0.447D-02-0.131D-01 0.678D-01 + Coeff: -0.106D+00-0.409D+00 0.146D+01 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=1.11D-06 MaxDP=1.60D-05 DE=-1.04D-08 OVMax= 4.12D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -534.886597732110 Delta-E= -0.000000001820 Rises=F Damp=F + DIIS: error= 6.36D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -534.886597732110 IErMin=10 ErrMin= 6.36D-07 + ErrMax= 6.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-11 BMatP= 3.47D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.326D-06-0.323D-04-0.810D-04 0.113D-02 0.189D-03-0.131D-01 + Coeff-Com: 0.530D-01 0.262D-01-0.498D+00 0.143D+01 + Coeff: 0.326D-06-0.323D-04-0.810D-04 0.113D-02 0.189D-03-0.131D-01 + Coeff: 0.530D-01 0.262D-01-0.498D+00 0.143D+01 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=3.27D-07 MaxDP=4.85D-06 DE=-1.82D-09 OVMax= 1.24D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -534.886597732260 Delta-E= -0.000000000150 Rises=F Damp=F + DIIS: error= 1.55D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -534.886597732260 IErMin=11 ErrMin= 1.55D-07 + ErrMax= 1.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-12 BMatP= 2.65D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.164D-05-0.235D-04-0.653D-04-0.673D-05 0.123D-02-0.149D-02 + Coeff-Com: -0.113D-01 0.327D-01 0.306D-01-0.477D+00 0.143D+01 + Coeff: 0.164D-05-0.235D-04-0.653D-04-0.673D-05 0.123D-02-0.149D-02 + Coeff: -0.113D-01 0.327D-01 0.306D-01-0.477D+00 0.143D+01 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=9.39D-08 MaxDP=1.38D-06 DE=-1.50D-10 OVMax= 3.45D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -534.886597732272 Delta-E= -0.000000000012 Rises=F Damp=F + DIIS: error= 3.78D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -534.886597732272 IErMin=12 ErrMin= 3.78D-08 + ErrMax= 3.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-14 BMatP= 1.88D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.302D-06 0.658D-05 0.170D-04-0.557D-04-0.269D-03 0.911D-03 + Coeff-Com: 0.384D-03-0.972D-02 0.163D-01 0.651D-01-0.415D+00 0.134D+01 + Coeff: -0.302D-06 0.658D-05 0.170D-04-0.557D-04-0.269D-03 0.911D-03 + Coeff: 0.384D-03-0.972D-02 0.163D-01 0.651D-01-0.415D+00 0.134D+01 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=1.61D-08 MaxDP=1.92D-07 DE=-1.18D-11 OVMax= 4.63D-07 + + Cycle 13 Pass 1 IDiag 1: + E= -534.886597732272 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 6.71D-09 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -534.886597732272 IErMin=13 ErrMin= 6.71D-09 + ErrMax= 6.71D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-15 BMatP= 7.05D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.176D-07-0.106D-05-0.259D-05 0.181D-04 0.401D-04-0.239D-03 + Coeff-Com: 0.315D-03 0.178D-02-0.634D-02-0.185D-02 0.662D-01-0.390D+00 + Coeff-Com: 0.133D+01 + Coeff: 0.176D-07-0.106D-05-0.259D-05 0.181D-04 0.401D-04-0.239D-03 + Coeff: 0.315D-03 0.178D-02-0.634D-02-0.185D-02 0.662D-01-0.390D+00 + Coeff: 0.133D+01 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=2.86D-09 MaxDP=4.05D-08 DE=-3.41D-13 OVMax= 8.91D-08 + + SCF Done: E(ROHF) = -534.886597732 A.U. after 13 cycles + NFock= 13 Conv=0.29D-08 -V/T= 2.0003 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 5.347118242164D+02 PE=-1.374483250876D+03 EE= 2.541524492727D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Thu Apr 4 19:06:48 2019, MaxMem= 13421772800 cpu: 11.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.97D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.94D-04 + Largest core mixing into a valence orbital is 1.50D-04 + Largest valence mixing into a core orbital is 2.94D-04 + Largest core mixing into a valence orbital is 1.50D-04 + Range of M.O.s used for correlation: 7 59 + NBasis= 59 NAE= 13 NBE= 13 NFC= 6 NFV= 0 + NROrb= 53 NOA= 7 NOB= 7 NVA= 46 NVB= 46 + Singles contribution to E2= -0.2410280318D-15 + Leave Link 801 at Thu Apr 4 19:06:48 2019, MaxMem= 13421772800 cpu: 5.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 7 LenV= 13421526269 + LASXX= 238154 LTotXX= 238154 LenRXX= 238154 + LTotAB= 258082 MaxLAS= 747936 LenRXY= 747936 + NonZer= 779842 LenScr= 1572864 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2558954 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 7 LenV= 13421526269 + LASXX= 238154 LTotXX= 238154 LenRXX= 747936 + LTotAB= 194910 MaxLAS= 747936 LenRXY= 194910 + NonZer= 779842 LenScr= 1572864 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2515710 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1587168739D-01 E2= -0.4682611581D-01 + alpha-beta T2 = 0.8817652041D-01 E2= -0.2638962876D+00 + beta-beta T2 = 0.1587168739D-01 E2= -0.4682611581D-01 + ANorm= 0.1058262678D+01 + E2 = -0.3575485193D+00 EUMP2 = -0.53524414625152D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.53488659773D+03 E(PMP2)= -0.53524414625D+03 + Leave Link 804 at Thu Apr 4 19:06:49 2019, MaxMem= 13421772800 cpu: 14.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2452355. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1770 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.20906601D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 9.0729394D-02 conv= 1.00D-05. + RLE energy= -0.3503762771 + E3= -0.13587542D-01 EROMP3= -0.53525773379D+03 + E4(SDQ)= -0.49055163D-02 ROMP4(SDQ)= -0.53526263931D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.35022946 E(Corr)= -535.23682719 + NORM(A)= 0.10554200D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.7103103D-01 conv= 1.00D-05. + RLE energy= -0.3532999931 + DE(Corr)= -0.36350588 E(CORR)= -535.25010361 Delta=-1.33D-02 + NORM(A)= 0.10563687D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.7980853D-01 conv= 1.00D-05. + RLE energy= -0.3643422441 + DE(Corr)= -0.36563193 E(CORR)= -535.25222966 Delta=-2.13D-03 + NORM(A)= 0.10613723D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.1274086D-01 conv= 1.00D-05. + RLE energy= -0.3782647330 + DE(Corr)= -0.36986485 E(CORR)= -535.25646259 Delta=-4.23D-03 + NORM(A)= 0.10707210D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 6.1426065D-02 conv= 1.00D-05. + RLE energy= -0.3746199603 + DE(Corr)= -0.37678013 E(CORR)= -535.26337786 Delta=-6.92D-03 + NORM(A)= 0.10682275D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.5750016D-02 conv= 1.00D-05. + RLE energy= -0.3753915910 + DE(Corr)= -0.37499719 E(CORR)= -535.26159492 Delta= 1.78D-03 + NORM(A)= 0.10688454D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.7675119D-03 conv= 1.00D-05. + RLE energy= -0.3753842562 + DE(Corr)= -0.37538833 E(CORR)= -535.26198606 Delta=-3.91D-04 + NORM(A)= 0.10688553D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 7.3086877D-04 conv= 1.00D-05. + RLE energy= -0.3753875792 + DE(Corr)= -0.37538975 E(CORR)= -535.26198748 Delta=-1.42D-06 + NORM(A)= 0.10688565D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.4645363D-04 conv= 1.00D-05. + RLE energy= -0.3753866913 + DE(Corr)= -0.37538523 E(CORR)= -535.26198296 Delta= 4.52D-06 + NORM(A)= 0.10688576D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.3976156D-04 conv= 1.00D-05. + RLE energy= -0.3753868828 + DE(Corr)= -0.37538660 E(CORR)= -535.26198434 Delta=-1.38D-06 + NORM(A)= 0.10688581D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 7.8478648D-05 conv= 1.00D-05. + RLE energy= -0.3753869584 + DE(Corr)= -0.37538662 E(CORR)= -535.26198435 Delta=-1.79D-08 + NORM(A)= 0.10688585D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.1282709D-05 conv= 1.00D-05. + RLE energy= -0.3753868905 + DE(Corr)= -0.37538689 E(CORR)= -535.26198462 Delta=-2.63D-07 + NORM(A)= 0.10688586D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.7931046D-05 conv= 1.00D-05. + RLE energy= -0.3753869677 + DE(Corr)= -0.37538692 E(CORR)= -535.26198466 Delta=-3.70D-08 + NORM(A)= 0.10688587D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 7.6997391D-06 conv= 1.00D-05. + RLE energy= -0.3753869381 + DE(Corr)= -0.37538694 E(CORR)= -535.26198467 Delta=-1.51D-08 + NORM(A)= 0.10688587D+01 + CI/CC converged in 14 iterations to DelEn=-1.51D-08 Conv= 1.00D-07 ErrA1= 7.70D-06 Conv= 1.00D-05 + Largest amplitude= 4.00D-02 + Time for triples= 1156.50 seconds. + T4(CCSD)= -0.12233147D-01 + T5(CCSD)= 0.57703870D-03 + CCSD(T)= -0.53527364078D+03 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 19:07:57 2019, MaxMem= 13421772800 cpu: 1565.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") + (A') (A') (A") + Virtual (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') + (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') + (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') + (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') + (A') (A") (A') (A") (A') (A') + The electronic state is 1-A'. + Alpha occ. eigenvalues -- -104.89302 -20.65748 -10.61373 -8.08182 -8.07712 + Alpha occ. eigenvalues -- -8.07688 -1.41403 -1.06569 -0.72116 -0.61182 + Alpha occ. eigenvalues -- -0.60190 -0.47136 -0.44726 + Alpha virt. eigenvalues -- 0.03312 0.06588 0.13443 0.13811 0.16515 + Alpha virt. eigenvalues -- 0.18871 0.20343 0.22023 0.22895 0.29419 + Alpha virt. eigenvalues -- 0.36680 0.39021 0.40893 0.50855 0.51188 + Alpha virt. eigenvalues -- 0.53373 0.59544 0.63268 0.67705 0.86148 + Alpha virt. eigenvalues -- 0.89392 0.95777 0.97846 1.09964 1.13064 + Alpha virt. eigenvalues -- 1.13587 1.15958 1.29032 1.36615 1.39086 + Alpha virt. eigenvalues -- 1.39943 1.40583 1.48591 1.51828 1.53407 + Alpha virt. eigenvalues -- 1.65951 2.03889 2.17721 2.40560 2.66043 + Alpha virt. eigenvalues -- 2.82563 3.62700 3.63824 3.65612 3.70098 + Alpha virt. eigenvalues -- 4.13377 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -104.89302 -20.65748 -10.61373 -8.08182 -8.07712 + 1 1 O 1S 0.00000 0.99727 -0.00003 -0.00010 0.00000 + 2 2S -0.00001 0.01618 0.00021 0.00007 0.00007 + 3 3S 0.00007 -0.00763 0.00091 0.00044 -0.00037 + 4 4S -0.00005 -0.00411 -0.00092 -0.00009 -0.00142 + 5 5PX 0.00000 -0.00136 0.00000 0.00001 0.00003 + 6 5PY 0.00000 -0.00108 -0.00025 -0.00033 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PX 0.00002 0.00125 0.00028 -0.00006 0.00027 + 9 6PY -0.00012 0.00240 -0.00113 -0.00025 -0.00008 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PX -0.00002 0.00065 -0.00037 -0.00001 0.00023 + 12 7PY 0.00001 0.00042 0.00021 0.00017 0.00058 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00001 0.00003 0.00012 -0.00012 0.00001 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00018 0.00002 -0.00022 -0.00001 + 18 8D-2 0.00000 -0.00004 0.00004 0.00001 0.00000 + 19 9D 0 -0.00001 0.00055 0.00006 0.00003 0.00002 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00001 0.00060 0.00068 0.00016 -0.00013 + 23 9D-2 -0.00001 0.00005 -0.00024 0.00001 -0.00011 + 24 2 H 1S -0.00002 0.00027 -0.00040 -0.00011 0.00013 + 25 2S 0.00017 0.00377 0.00240 0.00015 0.00129 + 26 3S -0.00006 0.00020 -0.00119 -0.00006 -0.00020 + 27 4PX 0.00001 -0.00045 0.00012 0.00002 0.00007 + 28 4PY -0.00001 0.00001 -0.00027 0.00001 -0.00009 + 29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PX 0.00009 0.00154 0.00133 0.00005 0.00036 + 31 5PY -0.00006 -0.00034 -0.00096 -0.00005 -0.00055 + 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 3 Cl 1S 1.00144 -0.00001 -0.27913 0.00194 -0.00005 + 34 2S -0.00494 -0.00030 1.03744 -0.00700 0.00022 + 35 3S 0.00097 -0.00057 0.03783 0.00109 0.00006 + 36 4S -0.00088 0.00268 -0.01711 -0.00078 -0.00024 + 37 5S 0.00023 0.00150 0.00452 0.00018 0.00077 + 38 6PX 0.00000 0.00001 -0.00029 -0.02350 0.99964 + 39 6PY 0.00006 -0.00010 0.00637 0.99864 0.02352 + 40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 7PX -0.00001 -0.00003 -0.00020 -0.00007 -0.00027 + 42 7PY 0.00000 0.00050 0.00155 0.00301 0.00000 + 43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 8PX 0.00003 0.00009 0.00056 0.00002 0.00219 + 45 8PY -0.00018 0.00245 -0.00311 0.00024 -0.00013 + 46 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 9PX 0.00000 -0.00009 -0.00004 0.00000 -0.00067 + 48 9PY 0.00005 0.00029 0.00087 -0.00013 0.00024 + 49 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 10D 0 -0.00001 -0.00020 -0.00039 -0.00031 -0.00001 + 51 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 10D+2 -0.00001 -0.00032 -0.00063 -0.00051 -0.00002 + 54 10D-2 -0.00001 -0.00004 -0.00015 -0.00004 0.00037 + 55 11D 0 0.00005 -0.00051 0.00099 0.00023 0.00011 + 56 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 11D+2 0.00008 -0.00094 0.00150 0.00039 0.00006 + 59 11D-2 0.00002 0.00003 0.00038 0.00005 -0.00008 + 6 7 8 9 10 + O O O O O + Eigenvalues -- -8.07688 -1.41403 -1.06569 -0.72116 -0.61182 + 1 1 O 1S 0.00000 -0.19959 0.07550 -0.04911 0.00000 + 2 2S 0.00000 0.41754 -0.17404 0.10351 0.00000 + 3 3S 0.00000 0.44451 -0.17099 0.24285 0.00000 + 4 4S 0.00000 0.07403 -0.02176 0.02903 0.00000 + 5 5PX 0.00000 -0.06126 0.06485 0.47239 0.00000 + 6 5PY 0.00000 -0.03917 -0.13292 -0.12350 0.00000 + 7 5PZ 0.00006 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-0.01831 -0.00915 -0.00915 0.00000 + 59 11D-2 0.00294 0.00147 0.00147 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 O 8.323673 0.349137 -0.071881 + 2 H 0.349137 0.470754 -0.037344 + 3 Cl -0.071881 -0.037344 16.725750 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 O 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 0.000000 + 3 Cl 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 O -0.600929 0.000000 + 2 H 0.217454 0.000000 + 3 Cl 0.383475 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O -0.383475 0.000000 + 3 Cl 0.383475 0.000000 + Electronic spatial extent (au): = 105.6856 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -1.6193 Y= 0.2868 Z= 0.0000 Tot= 1.6445 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -17.0357 YY= -16.7321 ZZ= -19.4096 + XY= -2.6821 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.6901 YY= 0.9937 ZZ= -1.6838 + XY= -2.6821 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -2.3538 YYY= 1.4083 ZZZ= 0.0000 XYY= -3.6047 + XXY= 3.8580 XXZ= 0.0000 XZZ= -0.1906 YZZ= 0.9075 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -19.2435 YYYY= -79.9135 ZZZZ= -19.9828 XXXY= -0.9335 + XXXZ= 0.0000 YYYX= -3.7486 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -15.7057 XXZZ= -6.8570 YYZZ= -19.5198 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.4701 + N-N= 5.073237965498D+01 E-N=-1.374483250983D+03 KE= 5.347118242164D+02 + Symmetry A' KE= 4.839921781633D+02 + Symmetry A" KE= 5.071964605303D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -104.893020 137.135162 + 2 O -20.657476 29.204721 + 3 O -10.613725 21.784722 + 4 O -8.081822 20.620325 + 5 O -8.077124 20.656824 + 6 O -8.076884 20.657165 + 7 O -1.414026 2.676168 + 8 O -1.065689 3.110486 + 9 O -0.721156 2.045146 + 10 O -0.611821 2.177963 + 11 O -0.601899 2.337660 + 12 O -0.471363 2.424875 + 13 O -0.447257 2.524695 + 14 V 0.033116 0.266776 + 15 V 0.065877 1.018785 + 16 V 0.134426 0.264902 + 17 V 0.138110 0.267465 + 18 V 0.165152 1.383479 + 19 V 0.188715 0.357265 + 20 V 0.203426 0.738355 + 21 V 0.220231 0.576325 + 22 V 0.228954 0.378385 + 23 V 0.294186 0.570950 + 24 V 0.366799 0.531353 + 25 V 0.390208 0.639494 + 26 V 0.408932 0.669446 + 27 V 0.508545 0.866174 + 28 V 0.511876 0.782312 + 29 V 0.533733 0.985553 + 30 V 0.595438 1.052818 + 31 V 0.632676 1.433686 + 32 V 0.677052 1.894118 + 33 V 0.861476 1.849889 + 34 V 0.893925 3.321454 + 35 V 0.957770 2.982804 + 36 V 0.978457 2.342688 + 37 V 1.099642 1.389268 + 38 V 1.130640 2.448385 + 39 V 1.135874 1.604539 + 40 V 1.159582 1.530996 + 41 V 1.290324 2.973465 + 42 V 1.366150 2.707912 + 43 V 1.390863 2.529489 + 44 V 1.399426 2.555350 + 45 V 1.405826 3.100872 + 46 V 1.485910 2.834166 + 47 V 1.518281 3.318996 + 48 V 1.534073 2.888853 + 49 V 1.659510 3.559528 + 50 V 2.038887 2.422687 + 51 V 2.177209 2.916651 + 52 V 2.405600 4.593408 + 53 V 2.660425 4.977662 + 54 V 2.825625 4.313074 + 55 V 3.627004 4.891756 + 56 V 3.638239 4.924031 + 57 V 3.656117 4.934297 + 58 V 3.700975 5.040672 + 59 V 4.133766 5.693422 + Total kinetic energy from orbitals= 5.347118242164D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 Cl(35) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 19:07:57 2019, MaxMem= 13421772800 cpu: 4.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\Cl1H1O1\LOOS\04-Apr-2 + 019\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\O\H,1,0.9680 + 4646\Cl,1,1.7074574,2,102.46612245\\Version=ES64L-G09RevD.01\State=1-A + '\HF=-534.8865977\MP2=-535.2441463\MP3=-535.2577338\PUHF=-534.8865977\ + PMP2-0=-535.2441463\MP4SDQ=-535.2626393\CCSD=-535.2619847\CCSD(T)=-535 + .2736408\RMSD=2.856e-09\PG=CS [SG(Cl1H1O1)]\\@ + + + Everywhere is walking distance if you have the time. + -- Steven Wright + Job cpu time: 0 days 0 hours 26 minutes 58.4 seconds. + File lengths (MBytes): RWF= 103 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 19:07:57 2019. diff --git a/G09/Large_core/Molecules/avdz/Li2.out b/G09/Large_core/Molecules/avdz/Li2.out new file mode 100644 index 0000000..53275db --- /dev/null +++ b/G09/Large_core/Molecules/avdz/Li2.out @@ -0,0 +1,2067 @@ + Entering Gaussian System, Link 0=g09 + Input=Li2.inp + Output=Li2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-107706.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 107707. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 19:07:57 2019, MaxMem= 13421772800 cpu: 1.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Li + Li 1 R + Variables: + R 2.72128 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 7 7 + AtmWgt= 7.0160045 7.0160045 + NucSpn= 3 3 + AtZEff= 0.0000000 0.0000000 + NQMom= -4.0100000 -4.0100000 + NMagM= 3.2564240 3.2564240 + AtZNuc= 3.0000000 3.0000000 + Leave Link 101 at Thu Apr 4 19:07:57 2019, MaxMem= 13421772800 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 0.000000 + 2 3 0 0.000000 0.000000 2.721280 + --------------------------------------------------------------------- + Stoichiometry Li2 + Framework group D*H[C*(Li.Li)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 1.360640 + 2 3 0 0.000000 0.000000 -1.360640 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 19.4540897 19.4540897 + Leave Link 202 at Thu Apr 4 19:07:57 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 50 were deleted. + AO basis set (Overlap normalization): + Atom Li1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 2.571236842617 + 0.1469000000D+04 0.7665304626D-03 + 0.2205000000D+03 0.5896079782D-02 + 0.5026000000D+02 0.2969223791D-01 + 0.1424000000D+02 0.1092653906D+00 + 0.4581000000D+01 0.2830626900D+00 + 0.1580000000D+01 0.4538602439D+00 + 0.5640000000D+00 0.2765436939D+00 + Atom Li1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 2.571236842617 + 0.5026000000D+02 -0.7695385461D-04 + 0.1424000000D+02 -0.1087444359D-02 + 0.4581000000D+01 -0.8649382003D-02 + 0.1580000000D+01 -0.4703338032D-01 + 0.5640000000D+00 -0.1754143293D+00 + 0.7345000000D-01 0.1083711467D+01 + Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 2.571236842617 + 0.2805000000D-01 0.1000000000D+01 + Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 2.571236842617 + 0.8634540000D-02 0.1000000000D+01 + Atom Li1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 2.571236842617 + 0.1534000000D+01 0.3800398103D-01 + 0.2749000000D+00 0.2320321186D+00 + 0.7362000000D-01 0.8346314085D+00 + Atom Li1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 2.571236842617 + 0.2403000000D-01 0.1000000000D+01 + Atom Li1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 2.571236842617 + 0.5627360000D-02 0.1000000000D+01 + Atom Li1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 2.571236842617 + 0.1239000000D+00 0.1000000000D+01 + Atom Li1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 2.571236842617 + 0.7236143000D-01 0.1000000000D+01 + Atom Li2 Shell 10 S 7 bf 24 - 24 0.000000000000 0.000000000000 -2.571236842617 + 0.1469000000D+04 0.7665304626D-03 + 0.2205000000D+03 0.5896079782D-02 + 0.5026000000D+02 0.2969223791D-01 + 0.1424000000D+02 0.1092653906D+00 + 0.4581000000D+01 0.2830626900D+00 + 0.1580000000D+01 0.4538602439D+00 + 0.5640000000D+00 0.2765436939D+00 + Atom Li2 Shell 11 S 6 bf 25 - 25 0.000000000000 0.000000000000 -2.571236842617 + 0.5026000000D+02 -0.7695385461D-04 + 0.1424000000D+02 -0.1087444359D-02 + 0.4581000000D+01 -0.8649382003D-02 + 0.1580000000D+01 -0.4703338032D-01 + 0.5640000000D+00 -0.1754143293D+00 + 0.7345000000D-01 0.1083711467D+01 + Atom Li2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -2.571236842617 + 0.2805000000D-01 0.1000000000D+01 + Atom Li2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 -2.571236842617 + 0.8634540000D-02 0.1000000000D+01 + Atom Li2 Shell 14 P 3 bf 28 - 30 0.000000000000 0.000000000000 -2.571236842617 + 0.1534000000D+01 0.3800398103D-01 + 0.2749000000D+00 0.2320321186D+00 + 0.7362000000D-01 0.8346314085D+00 + Atom Li2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 -2.571236842617 + 0.2403000000D-01 0.1000000000D+01 + Atom Li2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 -2.571236842617 + 0.5627360000D-02 0.1000000000D+01 + Atom Li2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 -2.571236842617 + 0.1239000000D+00 0.1000000000D+01 + Atom Li2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 -2.571236842617 + 0.7236143000D-01 0.1000000000D+01 + There are 13 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 5 symmetry adapted cartesian basis functions of B2G symmetry. + There are 5 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 13 symmetry adapted cartesian basis functions of B1U symmetry. + There are 5 symmetry adapted cartesian basis functions of B2U symmetry. + There are 5 symmetry adapted cartesian basis functions of B3U symmetry. + There are 11 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 5 symmetry adapted basis functions of B2G symmetry. + There are 5 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 11 symmetry adapted basis functions of B1U symmetry. + There are 5 symmetry adapted basis functions of B2U symmetry. + There are 5 symmetry adapted basis functions of B3U symmetry. + 46 basis functions, 84 primitive gaussians, 50 cartesian basis functions + 3 alpha electrons 3 beta electrons + nuclear repulsion energy 1.7501304918 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 19:07:57 2019, MaxMem= 13421772800 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 46 RedAO= T EigKep= 1.65D-03 NBF= 11 2 5 5 2 11 5 5 + NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 5 5 2 11 5 5 + Leave Link 302 at Thu Apr 4 19:07:57 2019, MaxMem= 13421772800 cpu: 3.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 19:07:57 2019, MaxMem= 13421772800 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 5.63D-03 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -14.8377769048999 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGG) (SGU) (SGG) + Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (SGU) + (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) + (PIU) (PIU) (DLTG) (DLTG) (PIG) (PIG) (SGG) (PIU) + (PIU) (SGU) (DLTU) (DLTU) (SGU) (PIG) (PIG) (SGG) + (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) + (SGG) (PIG) (PIG) (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Thu Apr 4 19:07:58 2019, MaxMem= 13421772800 cpu: 3.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1456975. + IVT= 27818 IEndB= 27818 NGot= 13421772800 MDV= 13421584109 + LenX= 13421584109 LenY= 13421581168 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -14.8596724072452 + DIIS: error= 1.36D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -14.8596724072452 IErMin= 1 ErrMin= 1.36D-02 + ErrMax= 1.36D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-03 BMatP= 3.78D-03 + IDIUse=3 WtCom= 8.64D-01 WtEn= 1.36D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.195 Goal= None Shift= 0.000 + GapD= 0.195 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=2.86D-03 MaxDP=2.96D-02 OVMax= 1.00D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -14.8640156314413 Delta-E= -0.004343224196 Rises=F Damp=T + DIIS: error= 8.07D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -14.8640156314413 IErMin= 2 ErrMin= 8.07D-03 + ErrMax= 8.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-03 BMatP= 3.78D-03 + IDIUse=3 WtCom= 9.19D-01 WtEn= 8.07D-02 + Coeff-Com: -0.124D+01 0.224D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.114D+01 0.214D+01 + Gap= 0.179 Goal= None Shift= 0.000 + RMSDP=1.97D-03 MaxDP=1.65D-02 DE=-4.34D-03 OVMax= 3.36D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -14.8700684243343 Delta-E= -0.006052792893 Rises=F Damp=F + DIIS: error= 9.30D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -14.8700684243343 IErMin= 3 ErrMin= 9.30D-04 + ErrMax= 9.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.86D-06 BMatP= 1.21D-03 + IDIUse=3 WtCom= 9.91D-01 WtEn= 9.30D-03 + Coeff-Com: 0.660D+00-0.120D+01 0.154D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.654D+00-0.119D+01 0.154D+01 + Gap= 0.182 Goal= None Shift= 0.000 + RMSDP=2.89D-04 MaxDP=2.81D-03 DE=-6.05D-03 OVMax= 1.40D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -14.8701452562177 Delta-E= -0.000076831883 Rises=F Damp=F + DIIS: error= 1.25D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -14.8701452562177 IErMin= 4 ErrMin= 1.25D-04 + ErrMax= 1.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 9.86D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 + Coeff-Com: -0.223D+00 0.408D+00-0.584D+00 0.140D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.222D+00 0.408D+00-0.583D+00 0.140D+01 + Gap= 0.182 Goal= None Shift= 0.000 + RMSDP=3.52D-05 MaxDP=3.40D-04 DE=-7.68D-05 OVMax= 1.82D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -14.8701466956946 Delta-E= -0.000001439477 Rises=F Damp=F + DIIS: error= 1.97D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -14.8701466956946 IErMin= 5 ErrMin= 1.97D-05 + ErrMax= 1.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-09 BMatP= 1.32D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.163D-01-0.302D-01 0.558D-01-0.334D+00 0.129D+01 + Coeff: 0.163D-01-0.302D-01 0.558D-01-0.334D+00 0.129D+01 + Gap= 0.182 Goal= None Shift= 0.000 + RMSDP=9.21D-06 MaxDP=1.02D-04 DE=-1.44D-06 OVMax= 4.12D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -14.8701467607474 Delta-E= -0.000000065053 Rises=F Damp=F + DIIS: error= 3.58D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -14.8701467607474 IErMin= 6 ErrMin= 3.58D-06 + ErrMax= 3.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-10 BMatP= 5.11D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.652D-02 0.121D-01-0.229D-01 0.123D+00-0.540D+00 0.143D+01 + Coeff: -0.652D-02 0.121D-01-0.229D-01 0.123D+00-0.540D+00 0.143D+01 + Gap= 0.182 Goal= None Shift= 0.000 + RMSDP=3.12D-06 MaxDP=2.86D-05 DE=-6.51D-08 OVMax= 8.42D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -14.8701467629020 Delta-E= -0.000000002155 Rises=F Damp=F + DIIS: error= 4.40D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -14.8701467629020 IErMin= 7 ErrMin= 4.40D-07 + ErrMax= 4.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-12 BMatP= 1.56D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.352D-03-0.661D-03 0.179D-02-0.860D-02 0.487D-01-0.250D+00 + Coeff-Com: 0.121D+01 + Coeff: 0.352D-03-0.661D-03 0.179D-02-0.860D-02 0.487D-01-0.250D+00 + Coeff: 0.121D+01 + Gap= 0.182 Goal= None Shift= 0.000 + RMSDP=4.63D-07 MaxDP=4.81D-06 DE=-2.15D-09 OVMax= 1.07D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -14.8701467629363 Delta-E= -0.000000000034 Rises=F Damp=F + DIIS: error= 3.12D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -14.8701467629363 IErMin= 8 ErrMin= 3.12D-08 + ErrMax= 3.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-14 BMatP= 2.57D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.820D-04 0.154D-03-0.406D-03 0.169D-02-0.987D-02 0.565D-01 + Coeff-Com: -0.301D+00 0.125D+01 + Coeff: -0.820D-04 0.154D-03-0.406D-03 0.169D-02-0.987D-02 0.565D-01 + Coeff: -0.301D+00 0.125D+01 + Gap= 0.182 Goal= None Shift= 0.000 + RMSDP=2.21D-08 MaxDP=2.26D-07 DE=-3.43D-11 OVMax= 5.60D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -14.8701467629364 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 8.72D-09 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -14.8701467629364 IErMin= 9 ErrMin= 8.72D-09 + ErrMax= 8.72D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-16 BMatP= 1.35D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.172D-04 0.313D-04-0.315D-04 0.164D-03-0.806D-04-0.509D-02 + Coeff-Com: 0.419D-01-0.314D+00 0.128D+01 + Coeff: -0.172D-04 0.313D-04-0.315D-04 0.164D-03-0.806D-04-0.509D-02 + Coeff: 0.419D-01-0.314D+00 0.128D+01 + Gap= 0.182 Goal= None Shift= 0.000 + RMSDP=3.41D-09 MaxDP=2.62D-08 DE=-1.21D-13 OVMax= 1.24D-07 + + SCF Done: E(ROHF) = -14.8701467629 A.U. after 9 cycles + NFock= 9 Conv=0.34D-08 -V/T= 1.9973 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.491107488705D+01 PE=-3.798740980460D+01 EE= 6.456057662774D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Thu Apr 4 19:07:58 2019, MaxMem= 13421772800 cpu: 10.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 5.63D-03 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.90D-04 + Largest core mixing into a valence orbital is 2.74D-04 + Largest valence mixing into a core orbital is 3.90D-04 + Largest core mixing into a valence orbital is 2.74D-04 + Range of M.O.s used for correlation: 3 46 + NBasis= 46 NAE= 3 NBE= 3 NFC= 2 NFV= 0 + NROrb= 44 NOA= 1 NOB= 1 NVA= 43 NVB= 43 + + **** Warning!!: The largest alpha MO coefficient is 0.11212211D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.11212211D+02 + + Singles contribution to E2= -0.1038377379D-15 + Leave Link 801 at Thu Apr 4 19:07:58 2019, MaxMem= 13421772800 cpu: 4.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 1 LenV= 13421561907 + LASXX= 5488 LTotXX= 5488 LenRXX= 11548 + LTotAB= 6060 MaxLAS= 32032 LenRXY= 0 + NonZer= 17036 LenScr= 720896 LnRSAI= 32032 + LnScr1= 720896 LExtra= 0 Total= 1485372 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 1 LenV= 13421561907 + LASXX= 5488 LTotXX= 5488 LenRXX= 11240 + LTotAB= 5752 MaxLAS= 32032 LenRXY= 0 + NonZer= 16728 LenScr= 720896 LnRSAI= 32032 + LnScr1= 720896 LExtra= 0 Total= 1485064 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.3256215693D-01 E2= -0.1933755577D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1016150657D+01 + E2 = -0.1933755577D-01 EUMP2 = -0.14889484318704D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.14870146763D+02 E(PMP2)= -0.14889484319D+02 + Leave Link 804 at Thu Apr 4 19:07:59 2019, MaxMem= 13421772800 cpu: 2.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1410927. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.69957017D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.7486396D-03 conv= 1.00D-05. + RLE energy= -0.0187277402 + E3= -0.63660292D-02 EROMP3= -0.14895850348D+02 + E4(SDQ)= -0.27503535D-02 ROMP4(SDQ)= -0.14898600701D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.18707883E-01 E(Corr)= -14.888854646 + NORM(A)= 0.10150517D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.7038790D-02 conv= 1.00D-05. + RLE energy= -0.0192192792 + DE(Corr)= -0.24887791E-01 E(CORR)= -14.895034554 Delta=-6.18D-03 + NORM(A)= 0.10159510D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.4163201D-02 conv= 1.00D-05. + RLE energy= -0.0208627642 + DE(Corr)= -0.25117141E-01 E(CORR)= -14.895263904 Delta=-2.29D-04 + NORM(A)= 0.10193967D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.4124540D-02 conv= 1.00D-05. + RLE energy= 0.0130237707 + DE(Corr)= -0.25940356E-01 E(CORR)= -14.896087119 Delta=-8.23D-04 + NORM(A)= 0.10511459D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.4166806D-01 conv= 1.00D-05. + RLE energy= -0.0228772482 + DE(Corr)= -0.65697173E-02 E(CORR)= -14.876716480 Delta= 1.94D-02 + NORM(A)= 0.10247247D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.1111811D-02 conv= 1.00D-05. + RLE energy= -0.0322904941 + DE(Corr)= -0.27013073E-01 E(CORR)= -14.897159836 Delta=-2.04D-02 + NORM(A)= 0.10582488D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.1196903D-02 conv= 1.00D-05. + RLE energy= -0.0308576181 + DE(Corr)= -0.31545154E-01 E(CORR)= -14.901691917 Delta=-4.53D-03 + NORM(A)= 0.10514655D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.8690045D-04 conv= 1.00D-05. + RLE energy= -0.0308695002 + DE(Corr)= -0.30840287E-01 E(CORR)= -14.900987050 Delta= 7.05D-04 + NORM(A)= 0.10515500D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.7757592D-04 conv= 1.00D-05. + RLE energy= -0.0308804111 + DE(Corr)= -0.30852411E-01 E(CORR)= -14.900999174 Delta=-1.21D-05 + NORM(A)= 0.10515814D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.6384415D-04 conv= 1.00D-05. + RLE energy= -0.0308335736 + DE(Corr)= -0.30857236E-01 E(CORR)= -14.901003998 Delta=-4.82D-06 + NORM(A)= 0.10513618D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.7215453D-05 conv= 1.00D-05. + RLE energy= -0.0308343938 + DE(Corr)= -0.30834011E-01 E(CORR)= -14.900980773 Delta= 2.32D-05 + NORM(A)= 0.10513654D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0838334D-05 conv= 1.00D-05. + RLE energy= -0.0308343394 + DE(Corr)= -0.30834364E-01 E(CORR)= -14.900981126 Delta=-3.53D-07 + NORM(A)= 0.10513654D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.5018070D-06 conv= 1.00D-05. + RLE energy= -0.0308343536 + DE(Corr)= -0.30834354E-01 E(CORR)= -14.900981117 Delta= 9.15D-09 + NORM(A)= 0.10513654D+01 + CI/CC converged in 13 iterations to DelEn= 9.15D-09 Conv= 1.00D-07 ErrA1= 4.50D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 3 3 13 13 -0.104710D+00 + ABAB 3 3 12 12 -0.104710D+00 + Largest amplitude= 1.05D-01 + Time for triples= 0.02 seconds. + T4(CCSD)= 0.00000000D+00 + T5(CCSD)= 0.00000000D+00 + CCSD(T)= -0.14900981117D+02 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 19:08:03 2019, MaxMem= 13421772800 cpu: 102.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGG) (SGU) (SGG) + Virtual (SGU) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) + (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGU) (SGG) + (PIU) (PIU) (DLTG) (DLTG) (PIG) (PIG) (SGG) (PIU) + (PIU) (SGU) (DLTU) (DLTU) (SGU) (PIG) (PIG) (SGG) + (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) + (SGG) (PIG) (PIG) (SGU) + The electronic state is 1-SGG. + Alpha occ. eigenvalues -- -2.45113 -2.45085 -0.18013 + Alpha virt. eigenvalues -- 0.00218 0.01162 0.01162 0.01196 0.01565 + Alpha virt. eigenvalues -- 0.01822 0.01822 0.02832 0.04215 0.04215 + Alpha virt. eigenvalues -- 0.05396 0.05786 0.07358 0.07358 0.10647 + Alpha virt. eigenvalues -- 0.15525 0.17242 0.17242 0.18780 0.18780 + Alpha virt. eigenvalues -- 0.19664 0.19664 0.20000 0.23532 0.23532 + Alpha virt. eigenvalues -- 0.23877 0.24045 0.24045 0.28515 0.34657 + Alpha virt. eigenvalues -- 0.34657 0.41164 0.50624 0.53850 0.53850 + Alpha virt. eigenvalues -- 0.54539 0.54539 0.60337 0.60337 0.66597 + Alpha virt. eigenvalues -- 0.68234 0.68234 0.90272 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGG)--O (SGU)--O (SGG)--O (SGU)--V (PIU)--V + Eigenvalues -- -2.45113 -2.45085 -0.18013 0.00218 0.01162 + 1 1 Li 1S 0.70667 0.70645 -0.12743 0.05116 0.00000 + 2 2S 0.00813 0.00311 0.30782 -0.11628 0.00000 + 3 3S -0.00474 -0.02139 0.24839 0.19357 0.00000 + 4 4S 0.00115 0.00403 0.01226 0.84302 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.07599 + 7 5PZ 0.00155 0.00816 -0.10523 -0.07269 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 -0.00504 + 10 6PZ -0.00087 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0.00000 0.00000 0.00000 -0.00816 0.18966 + 26 3S 0.00000 0.00000 0.00000 -0.01583 0.13152 + 27 4S 0.00000 0.00000 0.00000 0.00028 0.00377 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 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0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 6PX 0.00000 + 32 6PY 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00062 + 34 7PX 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 -0.00036 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 7PZ 0.00076 + 37 8D 0 0.00000 0.00116 + 38 8D+1 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 -0.00151 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8D-2 0.00000 + 42 9D 0 0.00000 0.00255 + 43 9D+1 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 + 46 9D-2 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Li 1S 1.99946 0.99973 0.99973 0.00000 + 2 2S 0.49399 0.24699 0.24699 0.00000 + 3 3S 0.42239 0.21119 0.21119 0.00000 + 4 4S 0.01637 0.00818 0.00818 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.07668 0.03834 0.03834 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -0.01175 -0.00588 -0.00588 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00673 0.00337 0.00337 0.00000 + 14 8D 0 0.00543 0.00271 0.00271 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00929 -0.00465 -0.00465 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 2 Li 1S 1.99946 0.99973 0.99973 0.00000 + 25 2S 0.49399 0.24699 0.24699 0.00000 + 26 3S 0.42239 0.21119 0.21119 0.00000 + 27 4S 0.01637 0.00818 0.00818 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.07668 0.03834 0.03834 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.00000 + 33 6PZ -0.01175 -0.00588 -0.00588 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00673 0.00337 0.00337 0.00000 + 37 8D 0 0.00543 0.00271 0.00271 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00929 -0.00465 -0.00465 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Li 2.596865 0.403135 + 2 Li 0.403135 2.596865 + Atomic-Atomic Spin Densities. + 1 2 + 1 Li 0.000000 0.000000 + 2 Li 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Li 0.000000 0.000000 + 2 Li 0.000000 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Li 0.000000 0.000000 + 2 Li 0.000000 0.000000 + Electronic spatial extent (au): = 66.3713 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -16.7261 YY= -16.7261 ZZ= -2.4653 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -4.7536 YY= -4.7536 ZZ= 9.5072 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -90.3997 YYYY= -90.3997 ZZZZ= -122.2130 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -30.1332 XXZZ= -41.9735 YYZZ= -41.9735 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.750130491837D+00 E-N=-3.798740984972D+01 KE= 1.491107488705D+01 + Symmetry AG KE= 7.685414751570D+00 + Symmetry B1G KE= 8.850463841031D-52 + Symmetry B2G KE= 1.851139355279D-33 + Symmetry B3G KE= 1.851139355279D-33 + Symmetry AU KE= 1.474241443321D-52 + Symmetry B1U KE= 7.225660135482D+00 + Symmetry B2U KE= 4.248335141055D-35 + Symmetry B3U KE= 4.248335141055D-35 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -2.451132 3.610535 + 2 (SGU)--O -2.450848 3.612830 + 3 (SGG)--O -0.180130 0.232172 + 4 (SGU)--V 0.002182 0.055286 + 5 (PIU)--V 0.011616 0.017190 + 6 (PIU)--V 0.011616 0.017190 + 7 (SGG)--V 0.011962 0.020348 + 8 (SGU)--V 0.015650 0.052702 + 9 (PIG)--V 0.018220 0.019003 + 10 (PIG)--V 0.018220 0.019003 + 11 (SGG)--V 0.028321 0.046655 + 12 (PIU)--V 0.042154 0.079262 + 13 (PIU)--V 0.042154 0.079262 + 14 (SGU)--V 0.053959 0.106174 + 15 (SGG)--V 0.057861 0.098129 + 16 (PIG)--V 0.073585 0.089851 + 17 (PIG)--V 0.073585 0.089851 + 18 (SGU)--V 0.106472 0.194362 + 19 (SGG)--V 0.155254 0.274768 + 20 (PIU)--V 0.172418 0.281315 + 21 (PIU)--V 0.172418 0.281315 + 22 (DLTG)--V 0.187803 0.198194 + 23 (DLTG)--V 0.187803 0.198194 + 24 (PIG)--V 0.196642 0.286167 + 25 (PIG)--V 0.196642 0.286167 + 26 (SGG)--V 0.199996 0.314299 + 27 (PIU)--V 0.235317 0.277695 + 28 (PIU)--V 0.235317 0.277695 + 29 (SGU)--V 0.238770 0.317058 + 30 (DLTU)--V 0.240447 0.253537 + 31 (DLTU)--V 0.240447 0.253537 + 32 (SGU)--V 0.285146 0.397055 + 33 (PIG)--V 0.346569 0.478701 + 34 (PIG)--V 0.346569 0.478701 + 35 (SGG)--V 0.411638 0.586540 + 36 (SGU)--V 0.506237 0.658398 + 37 (PIU)--V 0.538503 0.618213 + 38 (PIU)--V 0.538503 0.618213 + 39 (DLTG)--V 0.545390 0.614126 + 40 (DLTG)--V 0.545390 0.614126 + 41 (DLTU)--V 0.603371 0.679138 + 42 (DLTU)--V 0.603371 0.679138 + 43 (SGG)--V 0.665972 0.828932 + 44 (PIG)--V 0.682343 0.770681 + 45 (PIG)--V 0.682343 0.770681 + 46 (SGU)--V 0.902721 1.246647 + Total kinetic energy from orbitals= 1.491107488705D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Li(7) 0.00000 0.00000 0.00000 0.00000 + 2 Li(7) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Li(7) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 Li(7) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 19:08:03 2019, MaxMem= 13421772800 cpu: 4.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\Li2\LOOS\04-Apr-2019\ + 0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\Li\Li,1,2.721279 + 87\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-14.8701468\MP2=-14.889484 + 3\MP3=-14.8958503\PUHF=-14.8701468\PMP2-0=-14.8894843\MP4SDQ=-14.89860 + 07\CCSD=-14.9009811\CCSD(T)=-14.9009811\RMSD=3.411e-09\PG=D*H [C*(Li1. + Li1)]\\@ + + + LIVE PURE, SPEAK TRUE, RIGHT WRONG, FOLLOW THE KING... + ELSE, WHEREFORE BORN...... + IDYLLS OF THE KING, TENNYSON + Job cpu time: 0 days 0 hours 2 minutes 20.5 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 19:08:03 2019. diff --git a/G09/Large_core/Molecules/avdz/LiF.out b/G09/Large_core/Molecules/avdz/LiF.out new file mode 100644 index 0000000..7102234 --- /dev/null +++ b/G09/Large_core/Molecules/avdz/LiF.out @@ -0,0 +1,2049 @@ + Entering Gaussian System, Link 0=g09 + Input=LiF.inp + Output=LiF.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-108007.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 108008. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 19:08:03 2019, MaxMem= 13421772800 cpu: 1.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Li + F 1 LiF + Variables: + LiF 1.5636 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 7 19 + AtmWgt= 7.0160045 18.9984033 + NucSpn= 3 1 + AtZEff= 0.0000000 0.0000000 + NQMom= -4.0100000 0.0000000 + NMagM= 3.2564240 2.6288670 + AtZNuc= 3.0000000 9.0000000 + Leave Link 101 at Thu Apr 4 19:08:04 2019, MaxMem= 13421772800 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 0.000000 + 2 9 0 0.000000 0.000000 1.563596 + --------------------------------------------------------------------- + Stoichiometry FLi + Framework group C*V[C*(LiF)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 -1.172697 + 2 9 0 0.000000 0.000000 0.390899 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 40.3436578 40.3436578 + Leave Link 202 at Thu Apr 4 19:08:04 2019, MaxMem= 13421772800 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 5 primitive shells out of 50 were deleted. + AO basis set (Overlap normalization): + Atom Li1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -2.216075670803 + 0.1469000000D+04 0.7665304626D-03 + 0.2205000000D+03 0.5896079782D-02 + 0.5026000000D+02 0.2969223791D-01 + 0.1424000000D+02 0.1092653906D+00 + 0.4581000000D+01 0.2830626900D+00 + 0.1580000000D+01 0.4538602439D+00 + 0.5640000000D+00 0.2765436939D+00 + Atom Li1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 -2.216075670803 + 0.5026000000D+02 -0.7695385461D-04 + 0.1424000000D+02 -0.1087444359D-02 + 0.4581000000D+01 -0.8649382003D-02 + 0.1580000000D+01 -0.4703338032D-01 + 0.5640000000D+00 -0.1754143293D+00 + 0.7345000000D-01 0.1083711467D+01 + Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -2.216075670803 + 0.2805000000D-01 0.1000000000D+01 + Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -2.216075670803 + 0.8634540000D-02 0.1000000000D+01 + Atom Li1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -2.216075670803 + 0.1534000000D+01 0.3800398103D-01 + 0.2749000000D+00 0.2320321186D+00 + 0.7362000000D-01 0.8346314085D+00 + Atom Li1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 -2.216075670803 + 0.2403000000D-01 0.1000000000D+01 + Atom Li1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -2.216075670803 + 0.5627360000D-02 0.1000000000D+01 + Atom Li1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -2.216075670803 + 0.1239000000D+00 0.1000000000D+01 + Atom Li1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -2.216075670803 + 0.7236143000D-01 0.1000000000D+01 + Atom F2 Shell 10 S 7 bf 24 - 24 0.000000000000 0.000000000000 0.738691890268 + 0.1471000000D+05 0.7229535153D-03 + 0.2207000000D+04 0.5569055564D-02 + 0.5028000000D+03 0.2834429748D-01 + 0.1426000000D+03 0.1067956983D+00 + 0.4647000000D+02 0.2878097307D+00 + 0.1670000000D+02 0.4517054881D+00 + 0.6356000000D+01 0.2668829077D+00 + Atom F2 Shell 11 S 7 bf 25 - 25 0.000000000000 0.000000000000 0.738691890268 + 0.1471000000D+05 0.9329717475D-05 + 0.5028000000D+03 0.3153039638D-03 + 0.1426000000D+03 -0.3125687006D-02 + 0.4647000000D+02 -0.1184270573D-01 + 0.1670000000D+02 -0.1257376908D+00 + 0.6356000000D+01 -0.9650219096D-01 + 0.1316000000D+01 0.1094036315D+01 + Atom F2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 0.738691890268 + 0.3897000000D+00 0.1000000000D+01 + Atom F2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 0.738691890268 + 0.9863000000D-01 0.1000000000D+01 + Atom F2 Shell 14 P 3 bf 28 - 30 0.000000000000 0.000000000000 0.738691890268 + 0.2267000000D+02 0.6483402149D-01 + 0.4977000000D+01 0.3405353598D+00 + 0.1347000000D+01 0.7346464068D+00 + Atom F2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 0.738691890268 + 0.3471000000D+00 0.1000000000D+01 + Atom F2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 0.738691890268 + 0.8502000000D-01 0.1000000000D+01 + Atom F2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 0.738691890268 + 0.1640000000D+01 0.1000000000D+01 + Atom F2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 0.738691890268 + 0.4640000000D+00 0.1000000000D+01 + There are 26 symmetry adapted cartesian basis functions of A1 symmetry. + There are 4 symmetry adapted cartesian basis functions of A2 symmetry. + There are 10 symmetry adapted cartesian basis functions of B1 symmetry. + There are 10 symmetry adapted cartesian basis functions of B2 symmetry. + There are 22 symmetry adapted basis functions of A1 symmetry. + There are 4 symmetry adapted basis functions of A2 symmetry. + There are 10 symmetry adapted basis functions of B1 symmetry. + There are 10 symmetry adapted basis functions of B2 symmetry. + 46 basis functions, 85 primitive gaussians, 50 cartesian basis functions + 6 alpha electrons 6 beta electrons + nuclear repulsion energy 9.1377746107 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 19:08:04 2019, MaxMem= 13421772800 cpu: 0.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 46 RedAO= T EigKep= 9.76D-03 NBF= 22 4 10 10 + NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 22 4 10 10 + Leave Link 302 at Thu Apr 4 19:08:04 2019, MaxMem= 13421772800 cpu: 3.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 19:08:04 2019, MaxMem= 13421772800 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 5.63D-03 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -106.985577361190 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) + (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) + (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) + (DLTA) (SG) (PI) (PI) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Thu Apr 4 19:08:04 2019, MaxMem= 13421772800 cpu: 4.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1456669. + IVT= 27684 IEndB= 27684 NGot= 13421772800 MDV= 13421430591 + LenX= 13421430591 LenY= 13421427650 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -106.884290050722 + DIIS: error= 4.83D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -106.884290050722 IErMin= 1 ErrMin= 4.83D-02 + ErrMax= 4.83D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-01 BMatP= 1.21D-01 + IDIUse=3 WtCom= 5.17D-01 WtEn= 4.83D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.329 Goal= None Shift= 0.000 + GapD= 0.329 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=7.05D-03 MaxDP=1.14D-01 OVMax= 1.27D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -106.922826190384 Delta-E= -0.038536139661 Rises=F Damp=T + DIIS: error= 1.33D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -106.922826190384 IErMin= 2 ErrMin= 1.33D-02 + ErrMax= 1.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-02 BMatP= 1.21D-01 + IDIUse=3 WtCom= 8.67D-01 WtEn= 1.33D-01 + Coeff-Com: -0.200D+00 0.120D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.173D+00 0.117D+01 + Gap= 0.465 Goal= None Shift= 0.000 + RMSDP=1.59D-03 MaxDP=3.02D-02 DE=-3.85D-02 OVMax= 5.42D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -106.957003864010 Delta-E= -0.034177673626 Rises=F Damp=F + DIIS: error= 1.57D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -106.957003864010 IErMin= 3 ErrMin= 1.57D-03 + ErrMax= 1.57D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-04 BMatP= 1.01D-02 + IDIUse=3 WtCom= 9.84D-01 WtEn= 1.57D-02 + Coeff-Com: -0.264D-01-0.650D-02 0.103D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.259D-01-0.640D-02 0.103D+01 + Gap= 0.464 Goal= None Shift= 0.000 + RMSDP=1.53D-04 MaxDP=2.60D-03 DE=-3.42D-02 OVMax= 2.63D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -106.957089649793 Delta-E= -0.000085785783 Rises=F Damp=F + DIIS: error= 1.90D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -106.957089649793 IErMin= 4 ErrMin= 1.90D-04 + ErrMax= 1.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-06 BMatP= 1.12D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.90D-03 + Coeff-Com: 0.868D-02-0.842D-02-0.207D+00 0.121D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.866D-02-0.840D-02-0.207D+00 0.121D+01 + Gap= 0.464 Goal= None Shift= 0.000 + RMSDP=4.37D-05 MaxDP=6.62D-04 DE=-8.58D-05 OVMax= 8.85D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -106.957091950702 Delta-E= -0.000002300909 Rises=F Damp=F + DIIS: error= 3.69D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -106.957091950702 IErMin= 5 ErrMin= 3.69D-05 + ErrMax= 3.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-08 BMatP= 1.54D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.219D-03 0.620D-03 0.501D-02-0.178D+00 0.117D+01 + Coeff: -0.219D-03 0.620D-03 0.501D-02-0.178D+00 0.117D+01 + Gap= 0.464 Goal= None Shift= 0.000 + RMSDP=1.04D-05 MaxDP=1.69D-04 DE=-2.30D-06 OVMax= 2.68D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -106.957092085664 Delta-E= -0.000000134962 Rises=F Damp=F + DIIS: error= 9.78D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -106.957092085664 IErMin= 6 ErrMin= 9.78D-06 + ErrMax= 9.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-09 BMatP= 5.59D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.348D-03 0.282D-03 0.901D-02-0.287D-01-0.247D+00 0.127D+01 + Coeff: -0.348D-03 0.282D-03 0.901D-02-0.287D-01-0.247D+00 0.127D+01 + Gap= 0.464 Goal= None Shift= 0.000 + RMSDP=3.01D-06 MaxDP=4.74D-05 DE=-1.35D-07 OVMax= 8.45D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -106.957092094454 Delta-E= -0.000000008789 Rises=F Damp=F + DIIS: error= 1.02D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -106.957092094454 IErMin= 7 ErrMin= 1.02D-06 + ErrMax= 1.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-11 BMatP= 2.69D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.731D-04-0.515D-04-0.217D-02 0.103D-01 0.250D-01-0.262D+00 + Coeff-Com: 0.123D+01 + Coeff: 0.731D-04-0.515D-04-0.217D-02 0.103D-01 0.250D-01-0.262D+00 + Coeff: 0.123D+01 + Gap= 0.464 Goal= None Shift= 0.000 + RMSDP=2.70D-07 MaxDP=3.04D-06 DE=-8.79D-09 OVMax= 7.62D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -106.957092094539 Delta-E= -0.000000000086 Rises=F Damp=F + DIIS: error= 6.06D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -106.957092094539 IErMin= 8 ErrMin= 6.06D-08 + ErrMax= 6.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-13 BMatP= 3.46D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.977D-05 0.738D-05 0.266D-03-0.131D-02-0.191D-02 0.269D-01 + Coeff-Com: -0.171D+00 0.115D+01 + Coeff: -0.977D-05 0.738D-05 0.266D-03-0.131D-02-0.191D-02 0.269D-01 + Coeff: -0.171D+00 0.115D+01 + Gap= 0.464 Goal= None Shift= 0.000 + RMSDP=2.06D-08 MaxDP=2.79D-07 DE=-8.55D-11 OVMax= 5.09D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -106.957092094540 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 2.08D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -106.957092094540 IErMin= 9 ErrMin= 2.08D-08 + ErrMax= 2.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-14 BMatP= 2.30D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.200D-05-0.141D-05-0.543D-04 0.256D-03 0.438D-03-0.549D-02 + Coeff-Com: 0.425D-01-0.463D+00 0.143D+01 + Coeff: 0.200D-05-0.141D-05-0.543D-04 0.256D-03 0.438D-03-0.549D-02 + Coeff: 0.425D-01-0.463D+00 0.143D+01 + Gap= 0.464 Goal= None Shift= 0.000 + RMSDP=5.77D-09 MaxDP=6.63D-08 DE=-8.10D-13 OVMax= 1.93D-07 + + SCF Done: E(ROHF) = -106.957092095 A.U. after 9 cycles + NFock= 9 Conv=0.58D-08 -V/T= 2.0010 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.068483511145D+02 PE=-2.762379630726D+02 EE= 5.329474525291D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Thu Apr 4 19:08:05 2019, MaxMem= 13421772800 cpu: 8.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 5.63D-03 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 6.07D-04 + Largest core mixing into a valence orbital is 2.38D-04 + Largest valence mixing into a core orbital is 6.07D-04 + Largest core mixing into a valence orbital is 2.38D-04 + Range of M.O.s used for correlation: 3 46 + NBasis= 46 NAE= 6 NBE= 6 NFC= 2 NFV= 0 + NROrb= 44 NOA= 4 NOB= 4 NVA= 40 NVB= 40 + Singles contribution to E2= -0.1111377238D-14 + Leave Link 801 at Thu Apr 4 19:08:05 2019, MaxMem= 13421772800 cpu: 4.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 4 LenV= 13421563243 + LASXX= 40508 LTotXX= 40508 LenRXX= 40508 + LTotAB= 44490 MaxLAS= 224400 LenRXY= 224400 + NonZer= 238128 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 985804 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 4 LenV= 13421563243 + LASXX= 40508 LTotXX= 40508 LenRXX= 224400 + LTotAB= 36752 MaxLAS= 224400 LenRXY= 36752 + NonZer= 238128 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 982048 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7696271242D-02 E2= -0.3163777158D-01 + alpha-beta T2 = 0.3862377503D-01 E2= -0.1655428519D+00 + beta-beta T2 = 0.7696271242D-02 E2= -0.3163777158D-01 + ANorm= 0.1026652968D+01 + E2 = -0.2288183950D+00 EUMP2 = -0.10718591048956D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.10695709209D+03 E(PMP2)= -0.10718591049D+03 + Leave Link 804 at Thu Apr 4 19:08:05 2019, MaxMem= 13421772800 cpu: 6.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1409935. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + MP4(R+Q)= -0.36478178D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.9967669D-02 conv= 1.00D-05. + RLE energy= -0.2274659192 + E3= 0.50083352D-02 EROMP3= -0.10718090215D+03 + E4(SDQ)= -0.61796466D-02 ROMP4(SDQ)= -0.10718708180D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.22745788 E(Corr)= -107.18454997 + NORM(A)= 0.10262755D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.8112259D-01 conv= 1.00D-05. + RLE energy= -0.2265870337 + DE(Corr)= -0.22189258 E(CORR)= -107.17898467 Delta= 5.57D-03 + NORM(A)= 0.10258386D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.4443362D-01 conv= 1.00D-05. + RLE energy= -0.2274613053 + DE(Corr)= -0.22293009 E(CORR)= -107.18002219 Delta=-1.04D-03 + NORM(A)= 0.10263520D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.0885849D-01 conv= 1.00D-05. + RLE energy= -0.2266446434 + DE(Corr)= -0.22425177 E(CORR)= -107.18134386 Delta=-1.32D-03 + NORM(A)= 0.10576948D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 4.4368653D-01 conv= 1.00D-05. + RLE energy= -0.2282972115 + DE(Corr)= -0.24349351 E(CORR)= -107.20058560 Delta=-1.92D-02 + NORM(A)= 0.10284033D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.9596439D-02 conv= 1.00D-05. + RLE energy= -0.2282477128 + DE(Corr)= -0.22722264 E(CORR)= -107.18431474 Delta= 1.63D-02 + NORM(A)= 0.10291713D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 4.0148182D-03 conv= 1.00D-05. + RLE energy= -0.2281449808 + DE(Corr)= -0.22808229 E(CORR)= -107.18517439 Delta=-8.60D-04 + NORM(A)= 0.10292738D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.0845224D-03 conv= 1.00D-05. + RLE energy= -0.2281519027 + DE(Corr)= -0.22816724 E(CORR)= -107.18525933 Delta=-8.49D-05 + NORM(A)= 0.10292816D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 5.0049209D-04 conv= 1.00D-05. + RLE energy= -0.2281589500 + DE(Corr)= -0.22815854 E(CORR)= -107.18525064 Delta= 8.70D-06 + NORM(A)= 0.10292773D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.8983682D-04 conv= 1.00D-05. + RLE energy= -0.2281550700 + DE(Corr)= -0.22815090 E(CORR)= -107.18524299 Delta= 7.65D-06 + NORM(A)= 0.10292845D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 5.5339665D-05 conv= 1.00D-05. + RLE energy= -0.2281550075 + DE(Corr)= -0.22815530 E(CORR)= -107.18524739 Delta=-4.40D-06 + NORM(A)= 0.10292845D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.6409254D-05 conv= 1.00D-05. + RLE energy= -0.2281552229 + DE(Corr)= -0.22815523 E(CORR)= -107.18524732 Delta= 7.40D-08 + NORM(A)= 0.10292845D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.2596683D-05 conv= 1.00D-05. + RLE energy= -0.2281551696 + DE(Corr)= -0.22815518 E(CORR)= -107.18524728 Delta= 4.42D-08 + NORM(A)= 0.10292844D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 5.8802584D-06 conv= 1.00D-05. + RLE energy= -0.2281552123 + DE(Corr)= -0.22815524 E(CORR)= -107.18524734 Delta=-6.26D-08 + NORM(A)= 0.10292844D+01 + CI/CC converged in 14 iterations to DelEn=-6.26D-08 Conv= 1.00D-07 ErrA1= 5.88D-06 Conv= 1.00D-05 + Largest amplitude= 3.23D-02 + Time for triples= 1251.42 seconds. + T4(CCSD)= -0.61044867D-02 + T5(CCSD)= 0.11886424D-02 + CCSD(T)= -0.10719016318D+03 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 19:09:09 2019, MaxMem= 13421772800 cpu: 1480.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) + (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) + (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) + (DLTA) (SG) (PI) (PI) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -26.12688 -2.44285 -1.38242 -0.49932 -0.47430 + Alpha occ. eigenvalues -- -0.47430 + Alpha virt. eigenvalues -- -0.01062 0.01230 0.01230 0.01723 0.03343 + Alpha virt. eigenvalues -- 0.05547 0.05547 0.08853 0.17369 0.17658 + Alpha virt. eigenvalues -- 0.17658 0.19518 0.19518 0.20695 0.24866 + Alpha virt. eigenvalues -- 0.24866 0.36214 0.40640 0.40640 0.46012 + Alpha virt. eigenvalues -- 0.55636 0.55636 0.60904 0.60904 0.65329 + Alpha virt. eigenvalues -- 1.40755 1.50209 1.50209 1.60860 1.60860 + Alpha virt. eigenvalues -- 1.73788 1.92144 1.92144 2.09497 2.67780 + Alpha virt. eigenvalues -- 5.03912 5.03912 5.06392 5.11883 5.11883 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -26.12688 -2.44285 -1.38242 -0.49932 -0.47430 + 1 1 Li 1S -0.00003 0.99121 -0.06778 0.09531 0.00000 + 2 2S 0.00000 -0.02508 0.06160 -0.22699 0.00000 + 3 3S -0.00049 -0.00559 -0.00691 0.01319 0.00000 + 4 4S 0.00012 0.00214 0.00017 -0.00127 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.08196 + 7 5PZ 0.00043 -0.03345 0.05277 -0.22022 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 -0.02348 + 10 6PZ -0.00043 0.00519 -0.01008 0.03383 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00659 + 13 7PZ 0.00012 -0.00119 0.00197 -0.00808 0.00000 + 14 8D 0 0.00073 -0.00687 0.00690 -0.01945 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.02290 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00039 -0.00330 0.00656 -0.03434 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00756 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 F 1S 0.99711 -0.00599 -0.23071 -0.01288 0.00000 + 25 2S 0.01492 0.01225 0.48408 0.04518 0.00000 + 26 3S -0.00429 0.01164 0.56645 0.01730 0.00000 + 27 4S 0.00170 0.04469 -0.02373 0.26913 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.62892 + 30 5PZ -0.00030 -0.01010 -0.02018 0.63287 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.45706 + 33 6PZ 0.00028 -0.00685 -0.02972 0.46067 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.07266 + 36 7PZ -0.00028 -0.01102 0.02110 0.01626 0.00000 + 37 8D 0 0.00001 0.00169 0.00099 -0.00226 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00270 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00005 -0.00128 0.00990 -0.02762 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 -0.02053 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + O V V V V + Eigenvalues -- -0.47430 -0.01062 0.01230 0.01230 0.01723 + 1 1 Li 1S 0.00000 -0.06208 0.00000 0.00000 -0.04333 + 2 2S 0.00000 0.18388 0.00000 0.00000 0.07882 + 3 3S 0.00000 0.16758 0.00000 0.00000 0.46506 + 4 4S 0.00000 0.63378 0.00000 0.00000 -0.16329 + 5 5PX 0.08196 0.00000 0.03997 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.03997 0.00000 + 7 5PZ 0.00000 -0.09906 0.00000 0.00000 -0.01745 + 8 6PX -0.02348 0.00000 -0.09302 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 -0.09302 0.00000 + 10 6PZ 0.00000 -0.30195 0.00000 0.00000 -0.43133 + 11 7PX 0.00659 0.00000 1.04034 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 1.04034 0.00000 + 13 7PZ 0.00000 -0.23304 0.00000 0.00000 1.08870 + 14 8D 0 0.00000 0.00362 0.00000 0.00000 0.03399 + 15 8D+1 0.02290 0.00000 0.02501 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.02501 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.03281 0.00000 0.00000 -0.03487 + 20 9D+1 0.00756 0.00000 -0.06834 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 -0.06834 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 F 1S 0.00000 0.00466 0.00000 0.00000 0.00451 + 25 2S 0.00000 -0.01128 0.00000 0.00000 -0.00879 + 26 3S 0.00000 -0.01423 0.00000 0.00000 -0.02304 + 27 4S 0.00000 -0.08315 0.00000 0.00000 -0.06817 + 28 5PX 0.62892 0.00000 -0.01533 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 -0.01533 0.00000 + 30 5PZ 0.00000 0.01335 0.00000 0.00000 0.00492 + 31 6PX 0.45706 0.00000 -0.01556 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 -0.01556 0.00000 + 33 6PZ 0.00000 0.01192 0.00000 0.00000 0.01185 + 34 7PX 0.07266 0.00000 0.00585 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00585 0.00000 + 36 7PZ 0.00000 0.06198 0.00000 0.00000 0.05779 + 37 8D 0 0.00000 0.00031 0.00000 0.00000 0.00057 + 38 8D+1 -0.00270 0.00000 -0.00050 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 -0.00050 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 -0.00499 0.00000 0.00000 -0.00508 + 43 9D+1 -0.02053 0.00000 0.00270 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00270 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.03343 0.05547 0.05547 0.08853 0.17369 + 1 1 Li 1S -0.06442 0.00000 0.00000 -0.06484 0.04954 + 2 2S 0.03994 0.00000 0.00000 0.13638 -0.86522 + 3 3S 1.55535 0.00000 0.00000 0.90898 1.43269 + 4 4S -1.54277 0.00000 0.00000 -0.31093 -0.60740 + 5 5PX 0.00000 0.00000 0.07948 0.00000 0.00000 + 6 5PY 0.00000 0.07948 0.00000 0.00000 0.00000 + 7 5PZ -0.02515 0.00000 0.00000 -0.10121 0.86460 + 8 6PX 0.00000 0.00000 1.19930 0.00000 0.00000 + 9 6PY 0.00000 1.19930 0.00000 0.00000 0.00000 + 10 6PZ -0.15647 0.00000 0.00000 1.30934 -0.85141 + 11 7PX 0.00000 0.00000 -0.60350 0.00000 0.00000 + 12 7PY 0.00000 -0.60350 0.00000 0.00000 0.00000 + 13 7PZ -0.17121 0.00000 0.00000 -0.48895 0.21849 + 14 8D 0 -0.02077 0.00000 0.00000 0.09637 0.30551 + 15 8D+1 0.00000 0.00000 0.05578 0.00000 0.00000 + 16 8D-1 0.00000 0.05578 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.14608 0.00000 0.00000 -0.14401 -0.95995 + 20 9D+1 0.00000 0.00000 -0.16252 0.00000 0.00000 + 21 9D-1 0.00000 -0.16252 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 F 1S -0.00033 0.00000 0.00000 0.01593 0.00733 + 25 2S -0.00695 0.00000 0.00000 -0.05563 -0.00413 + 26 3S 0.03714 0.00000 0.00000 -0.00571 -0.07967 + 27 4S -0.33683 0.00000 0.00000 -0.56621 0.05144 + 28 5PX 0.00000 0.00000 -0.06033 0.00000 0.00000 + 29 5PY 0.00000 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10 6PZ 0.00101 0.00050 0.00050 0.00000 + 11 7PX 0.00047 0.00023 0.00023 0.00000 + 12 7PY 0.00047 0.00023 0.00023 0.00000 + 13 7PZ -0.00025 -0.00012 -0.00012 0.00000 + 14 8D 0 0.00154 0.00077 0.00077 0.00000 + 15 8D+1 0.01757 0.00879 0.00879 0.00000 + 16 8D-1 0.01757 0.00879 0.00879 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00857 -0.00429 -0.00429 0.00000 + 20 9D+1 0.00458 0.00229 0.00229 0.00000 + 21 9D-1 0.00458 0.00229 0.00229 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 2 F 1S 1.99900 0.99950 0.99950 0.00000 + 25 2S 0.87947 0.43974 0.43974 0.00000 + 26 3S 1.06245 0.53123 0.53123 0.00000 + 27 4S 0.00366 0.00183 0.00183 0.00000 + 28 5PX 1.09458 0.54729 0.54729 0.00000 + 29 5PY 1.09458 0.54729 0.54729 0.00000 + 30 5PZ 1.11418 0.55709 0.55709 0.00000 + 31 6PX 0.77064 0.38532 0.38532 0.00000 + 32 6PY 0.77064 0.38532 0.38532 0.00000 + 33 6PZ 0.76496 0.38248 0.38248 0.00000 + 34 7PX 0.06819 0.03409 0.03409 0.00000 + 35 7PY 0.06819 0.03409 0.03409 0.00000 + 36 7PZ 0.01889 0.00945 0.00945 0.00000 + 37 8D 0 0.00014 0.00007 0.00007 0.00000 + 38 8D+1 0.00009 0.00004 0.00004 0.00000 + 39 8D-1 0.00009 0.00004 0.00004 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00013 -0.00006 -0.00006 0.00000 + 43 9D+1 0.00162 0.00081 0.00081 0.00000 + 44 9D-1 0.00162 0.00081 0.00081 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Li 2.182475 0.104654 + 2 F 0.104654 9.608217 + Atomic-Atomic Spin Densities. + 1 2 + 1 Li 0.000000 0.000000 + 2 F 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Li 0.712871 0.000000 + 2 F -0.712871 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Li 0.712871 0.000000 + 2 F -0.712871 0.000000 + Electronic spatial extent (au): = 30.7666 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -6.5073 Tot= 6.5073 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -7.1682 YY= -7.1682 ZZ= -0.6239 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -2.1814 YY= -2.1814 ZZ= 4.3628 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -12.6559 XYY= 0.0000 + XXY= 0.0000 XXZ= -1.5782 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.5782 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -7.5779 YYYY= -7.5779 ZZZZ= -7.1442 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -2.5260 XXZZ= -3.8677 YYZZ= -3.8677 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 9.137774610674D+00 E-N=-2.762379628889D+02 KE= 1.068483511145D+02 + Symmetry A1 KE= 9.541868260727D+01 + Symmetry A2 KE=-3.381671927444D-52 + Symmetry B1 KE= 5.714834253603D+00 + Symmetry B2 KE= 5.714834253603D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -26.126879 37.250125 + 2 O -2.442847 3.576177 + 3 O -1.382416 3.901450 + 4 O -0.499318 2.981589 + 5 O -0.474300 2.857417 + 6 O -0.474300 2.857417 + 7 V -0.010619 0.057734 + 8 V 0.012298 0.015981 + 9 V 0.012298 0.015981 + 10 V 0.017225 0.037346 + 11 V 0.033432 0.069333 + 12 V 0.055474 0.104737 + 13 V 0.055474 0.104737 + 14 V 0.088525 0.134846 + 15 V 0.173689 0.309265 + 16 V 0.176579 0.254482 + 17 V 0.176579 0.254482 + 18 V 0.195182 0.213944 + 19 V 0.195182 0.213944 + 20 V 0.206951 0.327388 + 21 V 0.248657 0.516907 + 22 V 0.248657 0.516907 + 23 V 0.362142 0.645975 + 24 V 0.406398 0.479409 + 25 V 0.406398 0.479409 + 26 V 0.460119 0.807431 + 27 V 0.556357 0.639911 + 28 V 0.556357 0.639911 + 29 V 0.609035 0.878672 + 30 V 0.609035 0.878672 + 31 V 0.653292 0.984990 + 32 V 1.407547 2.106480 + 33 V 1.502091 1.649365 + 34 V 1.502091 1.649365 + 35 V 1.608595 1.813097 + 36 V 1.608595 1.813097 + 37 V 1.737878 3.872374 + 38 V 1.921436 4.947416 + 39 V 1.921436 4.947416 + 40 V 2.094971 5.484766 + 41 V 2.677800 5.812567 + 42 V 5.039124 6.642209 + 43 V 5.039124 6.642209 + 44 V 5.063915 6.753256 + 45 V 5.118831 6.735919 + 46 V 5.118831 6.735919 + Total kinetic energy from orbitals= 1.068483511145D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Li(7) 0.00000 0.00000 0.00000 0.00000 + 2 F(19) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Li(7) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 19:09:10 2019, MaxMem= 13421772800 cpu: 4.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\F1Li1\LOOS\04-Apr-201 + 9\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\Li\F,1,1.56359 + 565\\Version=ES64L-G09RevD.01\State=1-SG\HF=-106.9570921\MP2=-107.1859 + 105\MP3=-107.1809022\PUHF=-106.9570921\PMP2-0=-107.1859105\MP4SDQ=-107 + .1870818\CCSD=-107.1852473\CCSD(T)=-107.1901632\RMSD=5.774e-09\PG=C*V + [C*(Li1F1)]\\@ + + + I KNOW YOU BELIEVE YOU UNDERSTAND WHAT YOU THINK I SAID, + BUT I AM NOT SURE YOU REALIZE THAT WHAT YOU HEARD IS NOT WHAT I MEANT. + Job cpu time: 0 days 0 hours 25 minutes 20.9 seconds. + File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 19:09:10 2019. diff --git a/G09/Large_core/Molecules/avdz/LiH.out b/G09/Large_core/Molecules/avdz/LiH.out new file mode 100644 index 0000000..ffe3b9e --- /dev/null +++ b/G09/Large_core/Molecules/avdz/LiH.out @@ -0,0 +1,1368 @@ + Entering Gaussian System, Link 0=g09 + Input=LiH.inp + Output=LiH.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-108309.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 108310. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 19:09:10 2019, MaxMem= 13421772800 cpu: 1.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Li + H 1 R + Variables: + R 1.61453 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 7 1 + AtmWgt= 7.0160045 1.0078250 + NucSpn= 3 1 + AtZEff= 0.0000000 0.0000000 + NQMom= -4.0100000 0.0000000 + NMagM= 3.2564240 2.7928460 + AtZNuc= 3.0000000 1.0000000 + Leave Link 101 at Thu Apr 4 19:09:10 2019, MaxMem= 13421772800 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.614530 + --------------------------------------------------------------------- + Stoichiometry HLi + Framework group C*V[C*(HLi)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 0.403632 + 2 1 0 0.000000 0.000000 -1.210897 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 220.0046195 220.0046195 + Leave Link 202 at Thu Apr 4 19:09:10 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 32 were deleted. + AO basis set (Overlap normalization): + Atom Li1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.762754751051 + 0.1469000000D+04 0.7665304626D-03 + 0.2205000000D+03 0.5896079782D-02 + 0.5026000000D+02 0.2969223791D-01 + 0.1424000000D+02 0.1092653906D+00 + 0.4581000000D+01 0.2830626900D+00 + 0.1580000000D+01 0.4538602439D+00 + 0.5640000000D+00 0.2765436939D+00 + Atom Li1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.762754751051 + 0.5026000000D+02 -0.7695385461D-04 + 0.1424000000D+02 -0.1087444359D-02 + 0.4581000000D+01 -0.8649382003D-02 + 0.1580000000D+01 -0.4703338032D-01 + 0.5640000000D+00 -0.1754143293D+00 + 0.7345000000D-01 0.1083711467D+01 + Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.762754751051 + 0.2805000000D-01 0.1000000000D+01 + Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.762754751051 + 0.8634540000D-02 0.1000000000D+01 + Atom Li1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.762754751051 + 0.1534000000D+01 0.3800398103D-01 + 0.2749000000D+00 0.2320321186D+00 + 0.7362000000D-01 0.8346314085D+00 + Atom Li1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.762754751051 + 0.2403000000D-01 0.1000000000D+01 + Atom Li1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.762754751051 + 0.5627360000D-02 0.1000000000D+01 + Atom Li1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.762754751051 + 0.1239000000D+00 0.1000000000D+01 + Atom Li1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.762754751051 + 0.7236143000D-01 0.1000000000D+01 + Atom H2 Shell 10 S 3 bf 24 - 24 0.000000000000 0.000000000000 -2.288264253153 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 11 S 1 bf 25 - 25 0.000000000000 0.000000000000 -2.288264253153 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -2.288264253153 + 0.2974000000D-01 0.1000000000D+01 + Atom H2 Shell 13 P 1 bf 27 - 29 0.000000000000 0.000000000000 -2.288264253153 + 0.7270000000D+00 0.1000000000D+01 + Atom H2 Shell 14 P 1 bf 30 - 32 0.000000000000 0.000000000000 -2.288264253153 + 0.1410000000D+00 0.1000000000D+01 + There are 18 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 7 symmetry adapted cartesian basis functions of B1 symmetry. + There are 7 symmetry adapted cartesian basis functions of B2 symmetry. + There are 16 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 7 symmetry adapted basis functions of B1 symmetry. + There are 7 symmetry adapted basis functions of B2 symmetry. + 32 basis functions, 53 primitive gaussians, 34 cartesian basis functions + 2 alpha electrons 2 beta electrons + nuclear repulsion energy 0.9832780444 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 19:09:10 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 32 RedAO= T EigKep= 8.22D-03 NBF= 16 2 7 7 + NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7 + Leave Link 302 at Thu Apr 4 19:09:10 2019, MaxMem= 13421772800 cpu: 3.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 19:09:10 2019, MaxMem= 13421772800 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 5.63D-03 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -8.03787476321570 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) + Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) + (PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (SG) (PI) + (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (SG) + (PI) (PI) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Thu Apr 4 19:09:10 2019, MaxMem= 13421772800 cpu: 3.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=996730. + IVT= 23142 IEndB= 23142 NGot= 13421772800 MDV= 13421670617 + LenX= 13421670617 LenY= 13421669020 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -7.95884930177017 + DIIS: error= 2.47D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -7.95884930177017 IErMin= 1 ErrMin= 2.47D-02 + ErrMax= 2.47D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-02 BMatP= 1.19D-02 + IDIUse=3 WtCom= 7.53D-01 WtEn= 2.47D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.265 Goal= None Shift= 0.000 + GapD= 0.265 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=4.90D-03 MaxDP=9.74D-02 OVMax= 1.22D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -7.97043551433137 Delta-E= -0.011586212561 Rises=F Damp=T + DIIS: error= 1.37D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -7.97043551433137 IErMin= 2 ErrMin= 1.37D-02 + ErrMax= 1.37D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-03 BMatP= 1.19D-02 + IDIUse=3 WtCom= 8.63D-01 WtEn= 1.37D-01 + Coeff-Com: -0.118D+01 0.218D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.102D+01 0.202D+01 + Gap= 0.285 Goal= None Shift= 0.000 + RMSDP=3.04D-03 MaxDP=5.64D-02 DE=-1.16D-02 OVMax= 2.39D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -7.98413828478043 Delta-E= -0.013702770449 Rises=F Damp=F + DIIS: error= 9.77D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -7.98413828478043 IErMin= 3 ErrMin= 9.77D-04 + ErrMax= 9.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-05 BMatP= 3.54D-03 + IDIUse=3 WtCom= 9.90D-01 WtEn= 9.77D-03 + Coeff-Com: 0.503D+00-0.938D+00 0.144D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.498D+00-0.929D+00 0.143D+01 + Gap= 0.291 Goal= None Shift= 0.000 + RMSDP=3.20D-04 MaxDP=4.65D-03 DE=-1.37D-02 OVMax= 1.12D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -7.98422192909557 Delta-E= -0.000083644315 Rises=F Damp=F + DIIS: error= 2.06D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -7.98422192909557 IErMin= 4 ErrMin= 2.06D-04 + ErrMax= 2.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.58D-07 BMatP= 1.03D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.06D-03 + Coeff-Com: -0.230D+00 0.435D+00-0.946D+00 0.174D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.229D+00 0.434D+00-0.944D+00 0.174D+01 + Gap= 0.292 Goal= None Shift= 0.000 + RMSDP=1.41D-04 MaxDP=2.56D-03 DE=-8.36D-05 OVMax= 4.82D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -7.98422986210239 Delta-E= -0.000007933007 Rises=F Damp=F + DIIS: error= 3.38D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -7.98422986210239 IErMin= 5 ErrMin= 3.38D-05 + ErrMax= 3.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-08 BMatP= 7.58D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.210D-01-0.414D-01 0.172D+00-0.388D+00 0.124D+01 + Coeff: 0.210D-01-0.414D-01 0.172D+00-0.388D+00 0.124D+01 + Gap= 0.292 Goal= None Shift= 0.000 + RMSDP=1.95D-05 MaxDP=2.21D-04 DE=-7.93D-06 OVMax= 3.71D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -7.98422996250615 Delta-E= -0.000000100404 Rises=F Damp=F + DIIS: error= 5.14D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -7.98422996250615 IErMin= 6 ErrMin= 5.14D-06 + ErrMax= 5.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-10 BMatP= 2.03D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.613D-03 0.152D-02-0.224D-01 0.404D-01-0.261D+00 0.124D+01 + Coeff: -0.613D-03 0.152D-02-0.224D-01 0.404D-01-0.261D+00 0.124D+01 + Gap= 0.292 Goal= None Shift= 0.000 + RMSDP=3.93D-06 MaxDP=4.04D-05 DE=-1.00D-07 OVMax= 1.14D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -7.98422996706018 Delta-E= -0.000000004554 Rises=F Damp=F + DIIS: error= 4.75D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -7.98422996706018 IErMin= 7 ErrMin= 4.75D-07 + ErrMax= 4.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-12 BMatP= 4.61D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.164D-03-0.385D-03 0.534D-02-0.833D-02 0.577D-01-0.336D+00 + Coeff-Com: 0.128D+01 + Coeff: 0.164D-03-0.385D-03 0.534D-02-0.833D-02 0.577D-01-0.336D+00 + Coeff: 0.128D+01 + Gap= 0.292 Goal= None Shift= 0.000 + RMSDP=3.23D-07 MaxDP=2.54D-06 DE=-4.55D-09 OVMax= 6.94D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -7.98422996708623 Delta-E= -0.000000000026 Rises=F Damp=F + DIIS: error= 7.95D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -7.98422996708623 IErMin= 8 ErrMin= 7.95D-08 + ErrMax= 7.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-14 BMatP= 4.07D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.282D-04-0.432D-04-0.672D-03 0.869D-03-0.868D-02 0.578D-01 + Coeff-Com: -0.283D+00 0.123D+01 + Coeff: 0.282D-04-0.432D-04-0.672D-03 0.869D-03-0.868D-02 0.578D-01 + Coeff: -0.283D+00 0.123D+01 + Gap= 0.292 Goal= None Shift= 0.000 + RMSDP=2.39D-08 MaxDP=2.95D-07 DE=-2.61D-11 OVMax= 7.57D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -7.98422996708663 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 8.30D-09 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -7.98422996708663 IErMin= 9 ErrMin= 8.30D-09 + ErrMax= 8.30D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-15 BMatP= 6.30D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.855D-05 0.171D-04-0.546D-04 0.872D-04-0.261D-03 0.171D-02 + Coeff-Com: -0.644D-03-0.146D+00 0.115D+01 + Coeff: -0.855D-05 0.171D-04-0.546D-04 0.872D-04-0.261D-03 0.171D-02 + Coeff: -0.644D-03-0.146D+00 0.115D+01 + Gap= 0.292 Goal= None Shift= 0.000 + RMSDP=8.01D-09 MaxDP=7.12D-08 DE=-3.98D-13 OVMax= 1.02D-07 + + SCF Done: E(ROHF) = -7.98422996709 A.U. after 9 cycles + NFock= 9 Conv=0.80D-08 -V/T= 2.0050 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.944526901479D+00 PE=-2.036866306457D+01 EE= 3.456628151564D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Thu Apr 4 19:09:11 2019, MaxMem= 13421772800 cpu: 7.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 5.63D-03 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.06D-04 + Largest core mixing into a valence orbital is 9.22D-05 + Largest valence mixing into a core orbital is 3.06D-04 + Largest core mixing into a valence orbital is 9.22D-05 + Range of M.O.s used for correlation: 2 32 + NBasis= 32 NAE= 2 NBE= 2 NFC= 1 NFV= 0 + NROrb= 31 NOA= 1 NOB= 1 NVA= 30 NVB= 30 + Singles contribution to E2= -0.1796811830D-15 + Leave Link 801 at Thu Apr 4 19:09:11 2019, MaxMem= 13421772800 cpu: 3.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 13421588255 + LASXX= 3896 LTotXX= 3896 LenRXX= 3896 + LTotAB= 4509 MaxLAS= 18445 LenRXY= 18445 + NonZer= 19840 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 743237 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 1 LenV= 13421588255 + LASXX= 3896 LTotXX= 3896 LenRXX= 3896 + LTotAB= 4182 MaxLAS= 18445 LenRXY= 18445 + NonZer= 19840 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 743237 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.1435652980D-01 E2= -0.2432726957D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1007152684D+01 + E2 = -0.2432726957D-01 EUMP2 = -0.80085572366608D+01 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.79842299671D+01 E(PMP2)= -0.80085572367D+01 + Leave Link 804 at Thu Apr 4 19:09:11 2019, MaxMem= 13421772800 cpu: 2.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=963130. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.69042095D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.3396934D-03 conv= 1.00D-05. + RLE energy= -0.0239829575 + E3= -0.65549544D-02 EROMP3= -0.80151121910D+01 + E4(SDQ)= -0.19044508D-02 ROMP4(SDQ)= -0.80170166418D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.23978014E-01 E(Corr)= -8.0082079815 + NORM(A)= 0.10069032D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.9405823D-02 conv= 1.00D-05. + RLE energy= -0.0248204170 + DE(Corr)= -0.30440898E-01 E(CORR)= -8.0146708655 Delta=-6.46D-03 + NORM(A)= 0.10074402D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.6192877D-02 conv= 1.00D-05. + RLE energy= -0.0262853664 + DE(Corr)= -0.30703851E-01 E(CORR)= -8.0149338178 Delta=-2.63D-04 + NORM(A)= 0.10085048D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.0313236D-02 conv= 1.00D-05. + RLE energy= -0.0362039853 + DE(Corr)= -0.31190865E-01 E(CORR)= -8.0154208318 Delta=-4.87D-04 + NORM(A)= 0.10182467D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.1021970D-02 conv= 1.00D-05. + RLE energy= -0.0325522722 + DE(Corr)= -0.34413534E-01 E(CORR)= -8.0186435011 Delta=-3.22D-03 + NORM(A)= 0.10143069D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.4972048D-03 conv= 1.00D-05. + RLE energy= -0.0335984812 + DE(Corr)= -0.33251479E-01 E(CORR)= -8.0174814463 Delta= 1.16D-03 + NORM(A)= 0.10155225D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.5981238D-04 conv= 1.00D-05. + RLE energy= -0.0335932615 + DE(Corr)= -0.33594158E-01 E(CORR)= -8.0178241247 Delta=-3.43D-04 + NORM(A)= 0.10155180D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0993789D-04 conv= 1.00D-05. + RLE energy= -0.0335898375 + DE(Corr)= -0.33592323E-01 E(CORR)= -8.0178222905 Delta= 1.83D-06 + NORM(A)= 0.10155123D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.7866055D-05 conv= 1.00D-05. + RLE energy= -0.0335913085 + DE(Corr)= -0.33590692E-01 E(CORR)= -8.0178206592 Delta= 1.63D-06 + NORM(A)= 0.10155146D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.1321395D-05 conv= 1.00D-05. + RLE energy= -0.0335913881 + DE(Corr)= -0.33591373E-01 E(CORR)= -8.0178213399 Delta=-6.81D-07 + NORM(A)= 0.10155148D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.0491678D-06 conv= 1.00D-05. + RLE energy= -0.0335914158 + DE(Corr)= -0.33591377E-01 E(CORR)= -8.0178213444 Delta=-4.54D-09 + NORM(A)= 0.10155149D+01 + CI/CC converged in 11 iterations to DelEn=-4.54D-09 Conv= 1.00D-07 ErrA1= 4.05D-06 Conv= 1.00D-05 + Largest amplitude= 4.57D-02 + Time for triples= 0.02 seconds. + T4(CCSD)= 0.00000000D+00 + T5(CCSD)= 0.00000000D+00 + CCSD(T)= -0.80178213444D+01 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 19:09:14 2019, MaxMem= 13421772800 cpu: 58.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) + Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) + (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) + (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) + (PI) (PI) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -2.45523 -0.30021 + Alpha virt. eigenvalues -- -0.00789 0.01205 0.01205 0.01878 0.03130 + Alpha virt. eigenvalues -- 0.05082 0.05082 0.08076 0.14342 0.17908 + Alpha virt. eigenvalues -- 0.18603 0.18603 0.19563 0.19563 0.19989 + Alpha virt. eigenvalues -- 0.19989 0.23756 0.42968 0.52949 0.52949 + Alpha virt. eigenvalues -- 0.55656 0.55656 0.56038 0.56460 0.56460 + Alpha virt. eigenvalues -- 0.97562 1.54932 2.02917 2.03521 2.03521 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O V V V + Eigenvalues -- -2.45523 -0.30021 -0.00789 0.01205 0.01205 + 1 1 Li 1S 0.99501 -0.10688 -0.04875 0.00000 0.00000 + 2 2S -0.01253 0.32190 0.14063 0.00000 0.00000 + 3 3S -0.00991 0.05412 -0.23867 0.00000 0.00000 + 4 4S 0.00072 -0.00962 0.63093 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.05885 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.05885 + 7 5PZ 0.02681 -0.30327 0.14117 0.00000 0.00000 + 8 6PX 0.00000 0.00000 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Gross orbital populations: + Total Alpha Beta Spin + 1 1 Li 1S 1.99098 0.99549 0.99549 0.00000 + 2 2S 0.41148 0.20574 0.20574 0.00000 + 3 3S 0.05867 0.02934 0.02934 0.00000 + 4 4S -0.00663 -0.00332 -0.00332 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.37004 0.18502 0.18502 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 + 10 6PZ -0.02010 -0.01005 -0.01005 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00145 0.00073 0.00073 0.00000 + 14 8D 0 0.02639 0.01320 0.01320 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.02180 0.01090 0.01090 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 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(field-independent basis, Debye-Ang): + XX= -5.4593 YY= -5.4593 ZZ= -7.2684 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.6030 YY= 0.6030 ZZ= -1.2061 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 14.6991 XYY= 0.0000 + XXY= 0.0000 XXZ= 4.4462 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 4.4462 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -12.6082 YYYY= -12.6082 ZZZZ= -37.0764 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -4.2027 XXZZ= -8.2037 YYZZ= -8.2037 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 9.832780444388D-01 E-N=-2.036866308153D+01 KE= 7.944526901479D+00 + Symmetry A1 KE= 7.944526901479D+00 + Symmetry A2 KE=-5.546340533637D-52 + Symmetry B1 KE= 0.000000000000D+00 + Symmetry B2 KE= 0.000000000000D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -2.455227 3.594241 + 2 O -0.300213 0.378022 + 3 V -0.007886 0.055156 + 4 V 0.012051 0.014682 + 5 V 0.012051 0.014682 + 6 V 0.018779 0.038934 + 7 V 0.031298 0.066870 + 8 V 0.050820 0.081056 + 9 V 0.050820 0.081056 + 10 V 0.080763 0.136907 + 11 V 0.143421 0.155250 + 12 V 0.179078 0.295837 + 13 V 0.186030 0.300741 + 14 V 0.186030 0.300741 + 15 V 0.195634 0.213924 + 16 V 0.195634 0.213924 + 17 V 0.199886 0.248638 + 18 V 0.199886 0.248638 + 19 V 0.237564 0.333445 + 20 V 0.429681 0.619286 + 21 V 0.529491 0.549167 + 22 V 0.529491 0.549167 + 23 V 0.556558 0.639707 + 24 V 0.556558 0.639707 + 25 V 0.560384 0.661418 + 26 V 0.564603 0.631383 + 27 V 0.564603 0.631383 + 28 V 0.975623 1.573964 + 29 V 1.549323 3.246192 + 30 V 2.029169 2.272425 + 31 V 2.035212 2.211160 + 32 V 2.035212 2.211160 + Total kinetic energy from orbitals= 7.944526901479D+00 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Li(7) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Li(7) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 19:09:14 2019, MaxMem= 13421772800 cpu: 4.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\H1Li1\LOOS\04-Apr-201 + 9\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\Li\H,1,1.61452 + 972\\Version=ES64L-G09RevD.01\State=1-SG\HF=-7.98423\MP2=-8.0085572\MP + 3=-8.0151122\PUHF=-7.98423\PMP2-0=-8.0085572\MP4SDQ=-8.0170166\CCSD=-8 + .0178213\CCSD(T)=-8.0178213\RMSD=8.008e-09\PG=C*V [C*(H1Li1)]\\@ + + + Cherishing children is the mark of a civilized society. + -- Joan Ganz Cooney + Job cpu time: 0 days 0 hours 1 minutes 33.3 seconds. + File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 19:09:14 2019. diff --git a/G09/Large_core/Molecules/avdz/N2.out b/G09/Large_core/Molecules/avdz/N2.out new file mode 100644 index 0000000..8a2fbad --- /dev/null +++ b/G09/Large_core/Molecules/avdz/N2.out @@ -0,0 +1,2045 @@ + Entering Gaussian System, Link 0=g09 + Input=N2.inp + Output=N2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-108610.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 108611. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 19:09:14 2019, MaxMem= 13421772800 cpu: 2.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + N + N 1 NN + Variables: + NN 1.09879 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 14 14 + AtmWgt= 14.0030740 14.0030740 + NucSpn= 2 2 + AtZEff= 0.0000000 0.0000000 + NQMom= 2.0440000 2.0440000 + NMagM= 0.4037610 0.4037610 + AtZNuc= 7.0000000 7.0000000 + Leave Link 101 at Thu Apr 4 19:09:14 2019, MaxMem= 13421772800 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.000000 + 2 7 0 0.000000 0.000000 1.098792 + --------------------------------------------------------------------- + Stoichiometry N2 + Framework group D*H[C*(N.N)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.549396 + 2 7 0 0.000000 0.000000 -0.549396 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 59.7851039 59.7851039 + Leave Link 202 at Thu Apr 4 19:09:14 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 50 were deleted. + AO basis set (Overlap normalization): + Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.038207789530 + 0.9046000000D+04 0.7017087426D-03 + 0.1357000000D+04 0.5402998803D-02 + 0.3093000000D+03 0.2747295103D-01 + 0.8773000000D+02 0.1035145797D+00 + 0.2856000000D+02 0.2795865786D+00 + 0.1021000000D+02 0.4513172405D+00 + 0.3838000000D+01 0.2806268749D+00 + Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.038207789530 + 0.9046000000D+04 0.7774467966D-05 + 0.3093000000D+03 0.3007420716D-03 + 0.8773000000D+02 -0.2800165487D-02 + 0.2856000000D+02 -0.9897085049D-02 + 0.1021000000D+02 -0.1143311135D+00 + 0.3838000000D+01 -0.1181623826D+00 + 0.7466000000D+00 0.1097868854D+01 + Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.038207789530 + 0.2248000000D+00 0.1000000000D+01 + Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.038207789530 + 0.6124000000D-01 0.1000000000D+01 + Atom N1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.038207789530 + 0.1355000000D+02 0.5890567677D-01 + 0.2917000000D+01 0.3204611067D+00 + 0.7973000000D+00 0.7530420618D+00 + Atom N1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 1.038207789530 + 0.2185000000D+00 0.1000000000D+01 + Atom N1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.038207789530 + 0.5611000000D-01 0.1000000000D+01 + Atom N1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.038207789530 + 0.8170000000D+00 0.1000000000D+01 + Atom N1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.038207789530 + 0.2300000000D+00 0.1000000000D+01 + Atom N2 Shell 10 S 7 bf 24 - 24 0.000000000000 0.000000000000 -1.038207789530 + 0.9046000000D+04 0.7017087426D-03 + 0.1357000000D+04 0.5402998803D-02 + 0.3093000000D+03 0.2747295103D-01 + 0.8773000000D+02 0.1035145797D+00 + 0.2856000000D+02 0.2795865786D+00 + 0.1021000000D+02 0.4513172405D+00 + 0.3838000000D+01 0.2806268749D+00 + Atom N2 Shell 11 S 7 bf 25 - 25 0.000000000000 0.000000000000 -1.038207789530 + 0.9046000000D+04 0.7774467966D-05 + 0.3093000000D+03 0.3007420716D-03 + 0.8773000000D+02 -0.2800165487D-02 + 0.2856000000D+02 -0.9897085049D-02 + 0.1021000000D+02 -0.1143311135D+00 + 0.3838000000D+01 -0.1181623826D+00 + 0.7466000000D+00 0.1097868854D+01 + Atom N2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -1.038207789530 + 0.2248000000D+00 0.1000000000D+01 + Atom N2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 -1.038207789530 + 0.6124000000D-01 0.1000000000D+01 + Atom N2 Shell 14 P 3 bf 28 - 30 0.000000000000 0.000000000000 -1.038207789530 + 0.1355000000D+02 0.5890567677D-01 + 0.2917000000D+01 0.3204611067D+00 + 0.7973000000D+00 0.7530420618D+00 + Atom N2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 -1.038207789530 + 0.2185000000D+00 0.1000000000D+01 + Atom N2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 -1.038207789530 + 0.5611000000D-01 0.1000000000D+01 + Atom N2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 -1.038207789530 + 0.8170000000D+00 0.1000000000D+01 + Atom N2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 -1.038207789530 + 0.2300000000D+00 0.1000000000D+01 + There are 13 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 5 symmetry adapted cartesian basis functions of B2G symmetry. + There are 5 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 13 symmetry adapted cartesian basis functions of B1U symmetry. + There are 5 symmetry adapted cartesian basis functions of B2U symmetry. + There are 5 symmetry adapted cartesian basis functions of B3U symmetry. + There are 11 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 5 symmetry adapted basis functions of B2G symmetry. + There are 5 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 11 symmetry adapted basis functions of B1U symmetry. + There are 5 symmetry adapted basis functions of B2U symmetry. + There are 5 symmetry adapted basis functions of B3U symmetry. + 46 basis functions, 86 primitive gaussians, 50 cartesian basis functions + 7 alpha electrons 7 beta electrons + nuclear repulsion energy 23.5983588710 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 19:09:14 2019, MaxMem= 13421772800 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 46 RedAO= T EigKep= 2.44D-04 NBF= 11 2 5 5 2 11 5 5 + NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 5 5 2 11 5 5 + Leave Link 302 at Thu Apr 4 19:09:15 2019, MaxMem= 13421772800 cpu: 3.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 19:09:15 2019, MaxMem= 13421772800 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 5.61D-02 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -108.919984791005 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) + Virtual (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) + (PIG) (SGU) (DLTG) (DLTG) (SGU) (SGG) (PIU) (PIU) + (DLTU) (DLTU) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) + (SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (DLTG) (DLTG) + (DLTU) (DLTU) (SGG) (SGU) (PIG) (PIG) (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Thu Apr 4 19:09:15 2019, MaxMem= 13421772800 cpu: 3.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1458135. + IVT= 27818 IEndB= 27818 NGot= 13421772800 MDV= 13421584109 + LenX= 13421584109 LenY= 13421581168 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -108.941634700182 + DIIS: error= 3.81D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -108.941634700182 IErMin= 1 ErrMin= 3.81D-02 + ErrMax= 3.81D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-02 BMatP= 4.41D-02 + IDIUse=3 WtCom= 6.19D-01 WtEn= 3.81D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.716 Goal= None Shift= 0.000 + GapD= 0.716 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=6.04D-03 MaxDP=9.72D-02 OVMax= 3.89D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -108.959649317799 Delta-E= -0.018014617618 Rises=F Damp=F + DIIS: error= 3.92D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -108.959649317799 IErMin= 2 ErrMin= 3.92D-03 + ErrMax= 3.92D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-04 BMatP= 4.41D-02 + IDIUse=3 WtCom= 9.61D-01 WtEn= 3.92D-02 + Coeff-Com: -0.535D-01 0.105D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.514D-01 0.105D+01 + Gap= 0.729 Goal= None Shift= 0.000 + RMSDP=1.35D-03 MaxDP=1.70D-02 DE=-1.80D-02 OVMax= 1.18D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -108.960436515513 Delta-E= -0.000787197714 Rises=F Damp=F + DIIS: error= 1.31D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -108.960436515513 IErMin= 3 ErrMin= 1.31D-03 + ErrMax= 1.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-05 BMatP= 7.71D-04 + IDIUse=3 WtCom= 9.87D-01 WtEn= 1.31D-02 + Coeff-Com: -0.156D-01 0.934D-01 0.922D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.154D-01 0.922D-01 0.923D+00 + Gap= 0.719 Goal= None Shift= 0.000 + RMSDP=3.39D-04 MaxDP=6.04D-03 DE=-7.87D-04 OVMax= 2.46D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -108.960497099065 Delta-E= -0.000060583552 Rises=F Damp=F + DIIS: error= 2.94D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -108.960497099065 IErMin= 4 ErrMin= 2.94D-04 + ErrMax= 2.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-06 BMatP= 4.41D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.94D-03 + Coeff-Com: 0.486D-02-0.720D-01-0.183D+00 0.125D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.485D-02-0.718D-01-0.183D+00 0.125D+01 + Gap= 0.719 Goal= None Shift= 0.000 + RMSDP=1.38D-04 MaxDP=1.50D-03 DE=-6.06D-05 OVMax= 1.42D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -108.960503097389 Delta-E= -0.000005998324 Rises=F Damp=F + DIIS: error= 3.38D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -108.960503097389 IErMin= 5 ErrMin= 3.38D-05 + ErrMax= 3.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-08 BMatP= 3.05D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.322D-03 0.583D-02 0.100D-01-0.127D+00 0.111D+01 + Coeff: -0.322D-03 0.583D-02 0.100D-01-0.127D+00 0.111D+01 + Gap= 0.719 Goal= None Shift= 0.000 + RMSDP=6.17D-06 MaxDP=8.61D-05 DE=-6.00D-06 OVMax= 1.17D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -108.960503141826 Delta-E= -0.000000044437 Rises=F Damp=F + DIIS: error= 6.49D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -108.960503141826 IErMin= 6 ErrMin= 6.49D-06 + ErrMax= 6.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-10 BMatP= 1.93D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.346D-04 0.587D-03 0.189D-02-0.917D-02-0.171D+00 0.118D+01 + Coeff: -0.346D-04 0.587D-03 0.189D-02-0.917D-02-0.171D+00 0.118D+01 + Gap= 0.719 Goal= None Shift= 0.000 + RMSDP=8.07D-07 MaxDP=7.93D-06 DE=-4.44D-08 OVMax= 2.09D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -108.960503143077 Delta-E= -0.000000001251 Rises=F Damp=F + DIIS: error= 5.90D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -108.960503143077 IErMin= 7 ErrMin= 5.90D-07 + ErrMax= 5.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-12 BMatP= 5.76D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.128D-04-0.223D-03-0.573D-03 0.373D-02 0.330D-01-0.289D+00 + Coeff-Com: 0.125D+01 + Coeff: 0.128D-04-0.223D-03-0.573D-03 0.373D-02 0.330D-01-0.289D+00 + Coeff: 0.125D+01 + Gap= 0.719 Goal= None Shift= 0.000 + RMSDP=1.07D-07 MaxDP=1.89D-06 DE=-1.25D-09 OVMax= 1.52D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -108.960503143085 Delta-E= -0.000000000008 Rises=F Damp=F + DIIS: error= 8.47D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -108.960503143085 IErMin= 8 ErrMin= 8.47D-08 + ErrMax= 8.47D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-14 BMatP= 4.20D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.220D-05 0.397D-04 0.105D-03-0.704D-03-0.448D-02 0.448D-01 + Coeff-Com: -0.287D+00 0.125D+01 + Coeff: -0.220D-05 0.397D-04 0.105D-03-0.704D-03-0.448D-02 0.448D-01 + Coeff: -0.287D+00 0.125D+01 + Gap= 0.719 Goal= None Shift= 0.000 + RMSDP=1.25D-08 MaxDP=1.67D-07 DE=-8.41D-12 OVMax= 2.25D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -108.960503143085 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 3.06D-09 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -108.960503143085 IErMin= 9 ErrMin= 3.06D-09 + ErrMax= 3.06D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-16 BMatP= 7.02D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.337D-06-0.610D-05-0.166D-04 0.112D-03 0.549D-03-0.602D-02 + Coeff-Com: 0.437D-01-0.236D+00 0.120D+01 + Coeff: 0.337D-06-0.610D-05-0.166D-04 0.112D-03 0.549D-03-0.602D-02 + Coeff: 0.437D-01-0.236D+00 0.120D+01 + Gap= 0.719 Goal= None Shift= 0.000 + RMSDP=2.89D-09 MaxDP=5.68D-08 DE=-1.71D-13 OVMax= 1.72D-08 + + SCF Done: E(ROHF) = -108.960503143 A.U. after 9 cycles + NFock= 9 Conv=0.29D-08 -V/T= 2.0028 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.086509561964D+02 PE=-3.027317426932D+02 EE= 6.152192448272D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Thu Apr 4 19:09:15 2019, MaxMem= 13421772800 cpu: 8.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 5.61D-02 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.23D-04 + Largest core mixing into a valence orbital is 6.32D-05 + Largest valence mixing into a core orbital is 1.23D-04 + Largest core mixing into a valence orbital is 6.32D-05 + Range of M.O.s used for correlation: 3 46 + NBasis= 46 NAE= 7 NBE= 7 NFC= 2 NFV= 0 + NROrb= 44 NOA= 5 NOB= 5 NVA= 39 NVB= 39 + + **** Warning!!: The largest alpha MO coefficient is 0.30903917D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.30903917D+02 + + Singles contribution to E2= -0.2182003850D-17 + Leave Link 801 at Thu Apr 4 19:09:16 2019, MaxMem= 13421772800 cpu: 3.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 5 LenV= 13421562785 + LASXX= 25106 LTotXX= 25106 LenRXX= 52852 + LTotAB= 27746 MaxLAS= 160160 LenRXY= 0 + NonZer= 77958 LenScr= 720896 LnRSAI= 160160 + LnScr1= 720896 LExtra= 0 Total= 1654804 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 5 LenV= 13421562785 + LASXX= 25106 LTotXX= 25106 LenRXX= 46804 + LTotAB= 21698 MaxLAS= 160160 LenRXY= 0 + NonZer= 71910 LenScr= 720896 LnRSAI= 160160 + LnScr1= 720896 LExtra= 0 Total= 1648756 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1520106054D-01 E2= -0.4233121841D-01 + alpha-beta T2 = 0.8294772083D-01 E2= -0.2328656730D+00 + beta-beta T2 = 0.1520106054D-01 E2= -0.4233121841D-01 + ANorm= 0.1055153942D+01 + E2 = -0.3175281098D+00 EUMP2 = -0.10927803125288D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.10896050314D+03 E(PMP2)= -0.10927803125D+03 + Leave Link 804 at Thu Apr 4 19:09:16 2019, MaxMem= 13421772800 cpu: 4.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1410927. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + MP4(R+Q)= 0.20220004D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.0420476D-02 conv= 1.00D-05. + RLE energy= -0.3108724379 + E3= 0.47761671D-02 EROMP3= -0.10927325509D+03 + E4(SDQ)= -0.85654216D-02 ROMP4(SDQ)= -0.10928182051D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.31072994 E(Corr)= -109.27123309 + NORM(A)= 0.10524403D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.9022785D-01 conv= 1.00D-05. + RLE energy= -0.3099261545 + DE(Corr)= -0.30577993 E(CORR)= -109.26628307 Delta= 4.95D-03 + NORM(A)= 0.10518876D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.2226137D-01 conv= 1.00D-05. + RLE energy= -0.3169209080 + DE(Corr)= -0.30808753 E(CORR)= -109.26859067 Delta=-2.31D-03 + NORM(A)= 0.10559902D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 9.9969454D-02 conv= 1.00D-05. + RLE energy= -0.3203835710 + DE(Corr)= -0.31616289 E(CORR)= -109.27666603 Delta=-8.08D-03 + NORM(A)= 0.10600860D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.5030872D-02 conv= 1.00D-05. + RLE energy= -0.3200595593 + DE(Corr)= -0.32077711 E(CORR)= -109.28128025 Delta=-4.61D-03 + NORM(A)= 0.10597046D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.9515009D-03 conv= 1.00D-05. + RLE energy= -0.3200427376 + DE(Corr)= -0.31993960 E(CORR)= -109.28044274 Delta= 8.38D-04 + NORM(A)= 0.10597855D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 6.4697313D-04 conv= 1.00D-05. + RLE energy= -0.3200572674 + DE(Corr)= -0.32006086 E(CORR)= -109.28056400 Delta=-1.21D-04 + NORM(A)= 0.10597920D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.7410583D-04 conv= 1.00D-05. + RLE energy= -0.3200598190 + DE(Corr)= -0.32005933 E(CORR)= -109.28056248 Delta= 1.53D-06 + NORM(A)= 0.10597930D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 4.8937884D-05 conv= 1.00D-05. + RLE energy= -0.3200592923 + DE(Corr)= -0.32005928 E(CORR)= -109.28056242 Delta= 5.69D-08 + NORM(A)= 0.10597927D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.3942383D-05 conv= 1.00D-05. + RLE energy= -0.3200594850 + DE(Corr)= -0.32005939 E(CORR)= -109.28056254 Delta=-1.18D-07 + NORM(A)= 0.10597928D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 4.1513072D-06 conv= 1.00D-05. + RLE energy= -0.3200594282 + DE(Corr)= -0.32005942 E(CORR)= -109.28056256 Delta=-2.74D-08 + NORM(A)= 0.10597928D+01 + CI/CC converged in 11 iterations to DelEn=-2.74D-08 Conv= 1.00D-07 ErrA1= 4.15D-06 Conv= 1.00D-05 + Largest amplitude= 5.67D-02 + Time for triples= 2552.87 seconds. + T4(CCSD)= -0.14095495D-01 + T5(CCSD)= 0.64578326D-03 + CCSD(T)= -0.10929401228D+03 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 19:11:19 2019, MaxMem= 13421772800 cpu: 2850.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) + Virtual (SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (SGG) (PIG) + (PIG) (SGU) (DLTG) (DLTG) (SGG) (SGU) (PIU) (PIU) + (DLTU) (DLTU) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) + (SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (DLTG) (DLTG) + (DLTU) (DLTU) (SGG) (SGU) (PIG) (PIG) (SGU) + The electronic state is 1-SGG. + Alpha occ. eigenvalues -- -15.69880 -15.69540 -1.47853 -0.78153 -0.63427 + Alpha occ. eigenvalues -- -0.61497 -0.61497 + Alpha virt. eigenvalues -- 0.10383 0.12419 0.12419 0.14018 0.15042 + Alpha virt. eigenvalues -- 0.15042 0.19616 0.25279 0.25279 0.32526 + Alpha virt. eigenvalues -- 0.58605 0.58605 0.69063 0.71330 0.80066 + Alpha virt. eigenvalues -- 0.80066 0.86614 0.86614 0.94723 0.98159 + Alpha virt. eigenvalues -- 0.98159 1.08429 1.08429 1.13563 1.33125 + Alpha virt. eigenvalues -- 1.38396 1.38396 1.90121 2.22372 2.22372 + Alpha virt. eigenvalues -- 2.24453 2.24453 2.65189 2.65189 2.95635 + Alpha virt. eigenvalues -- 2.99690 3.13272 3.13272 3.33595 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O + Eigenvalues -- -15.69880 -15.69540 -1.47853 -0.78153 -0.63427 + 1 1 N 1S 0.70506 0.70561 -0.15796 -0.14356 -0.05180 + 2 2S 0.01186 0.01323 0.32911 0.32021 0.10877 + 3 3S -0.00166 -0.02868 0.20107 0.60748 0.28083 + 4 4S 0.00000 -0.00978 -0.00475 0.15683 0.04762 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00172 -0.00210 -0.21717 0.21506 0.45271 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00230 0.01413 -0.03882 -0.00308 0.20340 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00032 0.00208 0.00736 -0.02209 0.00107 + 14 8D 0 0.00047 0.00123 0.02865 -0.01132 -0.02435 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00189 -0.00328 0.00257 0.02394 -0.00336 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 0.70506 -0.70561 -0.15796 0.14356 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0.00000 + 24 2 N 1S 0.00000 0.00000 0.00000 0.00126 0.00000 + 25 2S 0.00000 0.00000 0.00000 -0.00706 0.00000 + 26 3S 0.00000 0.00000 0.00000 -0.01032 0.00000 + 27 4S 0.00000 0.00000 0.00000 -0.00048 0.00000 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00553 + 29 5PY 0.01061 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 -0.00138 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00482 + 32 6PY 0.00482 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 -0.00048 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00008 + 35 7PY 0.00004 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00019 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 -0.00005 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00019 + 39 8D-1 0.00166 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00019 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00055 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 N 1S 0.00000 0.00000 0.00000 2.08649 + 25 2S 0.00000 0.00000 0.00000 -0.03718 0.44600 + 26 3S 0.00000 0.00000 0.00000 -0.05631 0.46258 + 27 4S 0.00000 0.00000 0.00000 -0.00444 0.04307 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00553 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00482 0.00000 0.00000 0.00000 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00008 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00019 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3S 0.97832 + 27 4S 0.16046 0.05396 + 28 5PX 0.00000 0.00000 0.36556 + 29 5PY 0.00000 0.00000 0.00000 0.36556 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.59674 + 31 6PX 0.00000 0.00000 0.10846 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.10846 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.10424 + 34 7PX 0.00000 0.00000 0.00156 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00156 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00168 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 6PX 0.11802 + 32 6PY 0.00000 0.11802 + 33 6PZ 0.00000 0.00000 0.08619 + 34 7PX 0.00363 0.00000 0.00000 0.00033 + 35 7PY 0.00000 0.00363 0.00000 0.00000 0.00033 + 36 7PZ 0.00000 0.00000 0.00004 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 7PZ 0.00110 + 37 8D 0 0.00000 0.00309 + 38 8D+1 0.00000 0.00000 0.00383 + 39 8D-1 0.00000 0.00000 0.00000 0.00383 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 -0.00012 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00075 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00075 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8D-2 0.00000 + 42 9D 0 0.00000 0.00121 + 43 9D+1 0.00000 0.00000 0.00055 + 44 9D-1 0.00000 0.00000 0.00000 0.00055 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 + 46 9D-2 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 N 1S 1.99954 0.99977 0.99977 0.00000 + 2 2S 0.85500 0.42750 0.42750 0.00000 + 3 3S 1.00712 0.50356 0.50356 0.00000 + 4 4S 0.07953 0.03977 0.03977 0.00000 + 5 5PX 0.58862 0.29431 0.29431 0.00000 + 6 5PY 0.58862 0.29431 0.29431 0.00000 + 7 5PZ 0.94510 0.47255 0.47255 0.00000 + 8 6PX 0.36741 0.18370 0.18370 0.00000 + 9 6PY 0.36741 0.18370 0.18370 0.00000 + 10 6PZ 0.13494 0.06747 0.06747 0.00000 + 11 7PX 0.01016 0.00508 0.00508 0.00000 + 12 7PY 0.01016 0.00508 0.00508 0.00000 + 13 7PZ -0.02218 -0.01109 -0.01109 0.00000 + 14 8D 0 0.01819 0.00909 0.00909 0.00000 + 15 8D+1 0.02190 0.01095 0.01095 0.00000 + 16 8D-1 0.02190 0.01095 0.01095 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.01724 -0.00862 -0.00862 0.00000 + 20 9D+1 0.01192 0.00596 0.00596 0.00000 + 21 9D-1 0.01192 0.00596 0.00596 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 2 N 1S 1.99954 0.99977 0.99977 0.00000 + 25 2S 0.85500 0.42750 0.42750 0.00000 + 26 3S 1.00712 0.50356 0.50356 0.00000 + 27 4S 0.07953 0.03977 0.03977 0.00000 + 28 5PX 0.58862 0.29431 0.29431 0.00000 + 29 5PY 0.58862 0.29431 0.29431 0.00000 + 30 5PZ 0.94510 0.47255 0.47255 0.00000 + 31 6PX 0.36741 0.18370 0.18370 0.00000 + 32 6PY 0.36741 0.18370 0.18370 0.00000 + 33 6PZ 0.13494 0.06747 0.06747 0.00000 + 34 7PX 0.01016 0.00508 0.00508 0.00000 + 35 7PY 0.01016 0.00508 0.00508 0.00000 + 36 7PZ -0.02218 -0.01109 -0.01109 0.00000 + 37 8D 0 0.01819 0.00909 0.00909 0.00000 + 38 8D+1 0.02190 0.01095 0.01095 0.00000 + 39 8D-1 0.02190 0.01095 0.01095 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.01724 -0.00862 -0.00862 0.00000 + 43 9D+1 0.01192 0.00596 0.00596 0.00000 + 44 9D-1 0.01192 0.00596 0.00596 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 N 7.028536 -0.028536 + 2 N -0.028536 7.028536 + Atomic-Atomic Spin Densities. + 1 2 + 1 N 0.000000 0.000000 + 2 N 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 N 0.000000 0.000000 + 2 N 0.000000 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 N 0.000000 0.000000 + 2 N 0.000000 0.000000 + Electronic spatial extent (au): = 39.3031 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -10.4559 YY= -10.4559 ZZ= -11.6553 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.3998 YY= 0.3998 ZZ= -0.7996 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -9.2168 YYYY= -9.2168 ZZZZ= -31.4714 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -3.0723 XXZZ= -6.3283 YYZZ= -6.3283 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.359835887100D+01 E-N=-3.027317426640D+02 KE= 1.086509561964D+02 + Symmetry AG KE= 5.330994692241D+01 + Symmetry B1G KE= 1.030682144884D-34 + Symmetry B2G KE= 4.628200415967D-31 + Symmetry B3G KE= 1.694742281336D-31 + Symmetry AU KE= 6.786337936219D-34 + Symmetry B1U KE= 4.887243298981D+01 + Symmetry B2U KE= 3.234288142072D+00 + Symmetry B3U KE= 3.234288142072D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -15.698804 22.116212 + 2 (SGU)--O -15.695401 22.146299 + 3 (SGG)--O -1.478528 2.544851 + 4 (SGU)--O -0.781530 2.289918 + 5 (SGG)--O -0.634267 1.993911 + 6 (PIU)--O -0.614969 1.617144 + 7 (PIU)--O -0.614969 1.617144 + 8 (SGU)--V 0.103826 0.158916 + 9 (PIG)--V 0.124185 0.928647 + 10 (PIG)--V 0.124185 0.928647 + 11 (SGG)--V 0.140180 0.327801 + 12 (PIU)--V 0.150416 0.256603 + 13 (PIU)--V 0.150416 0.256603 + 14 (SGG)--V 0.196164 0.291325 + 15 (PIG)--V 0.252785 1.204374 + 16 (PIG)--V 0.252785 1.204374 + 17 (SGU)--V 0.325261 0.494397 + 18 (DLTG)--V 0.586049 0.759072 + 19 (DLTG)--V 0.586049 0.759072 + 20 (SGG)--V 0.690627 1.057186 + 21 (SGU)--V 0.713303 1.583068 + 22 (PIU)--V 0.800657 1.026667 + 23 (PIU)--V 0.800657 1.026667 + 24 (DLTU)--V 0.866139 0.962030 + 25 (DLTU)--V 0.866139 0.962030 + 26 (SGU)--V 0.947230 1.842937 + 27 (PIG)--V 0.981595 1.846637 + 28 (PIG)--V 0.981595 1.846637 + 29 (PIU)--V 1.084295 2.731102 + 30 (PIU)--V 1.084295 2.731102 + 31 (SGG)--V 1.135630 2.821449 + 32 (SGU)--V 1.331247 4.234882 + 33 (PIG)--V 1.383960 2.582153 + 34 (PIG)--V 1.383960 2.582153 + 35 (SGG)--V 1.901215 2.917555 + 36 (PIU)--V 2.223725 3.337870 + 37 (PIU)--V 2.223725 3.337870 + 38 (DLTG)--V 2.244529 3.116164 + 39 (DLTG)--V 2.244529 3.116164 + 40 (DLTU)--V 2.651891 3.541255 + 41 (DLTU)--V 2.651891 3.541255 + 42 (SGG)--V 2.956353 4.259506 + 43 (SGU)--V 2.996896 4.362422 + 44 (PIG)--V 3.132716 4.248133 + 45 (PIG)--V 3.132716 4.248133 + 46 (SGU)--V 3.335945 6.133931 + Total kinetic energy from orbitals= 1.086509561964D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 N(14) 0.00000 0.00000 0.00000 0.00000 + 2 N(14) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 19:11:19 2019, MaxMem= 13421772800 cpu: 4.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\N2\LOOS\04-Apr-2019\0 + \\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\N\N,1,1.0987918\\ + Version=ES64L-G09RevD.01\State=1-SGG\HF=-108.9605031\MP2=-109.2780313\ + MP3=-109.2732551\PUHF=-108.9605031\PMP2-0=-109.2780313\MP4SDQ=-109.281 + 8205\CCSD=-109.2805626\CCSD(T)=-109.2940123\RMSD=2.888e-09\PG=D*H [C*( + N1.N1)]\\@ + + + "MATHEMATICS IS THE ART OF GIVING THE SAME NAME + TO DIFFERENT THINGS." + - H. POINCARE + Job cpu time: 0 days 0 hours 48 minutes 7.2 seconds. + File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 19:11:20 2019. diff --git a/G09/Large_core/Molecules/avdz/N2H4.out b/G09/Large_core/Molecules/avdz/N2H4.out new file mode 100644 index 0000000..c9dabcc --- /dev/null +++ b/G09/Large_core/Molecules/avdz/N2H4.out @@ -0,0 +1,4683 @@ + Entering Gaussian System, Link 0=g09 + Input=N2H4.inp + Output=N2H4.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-108920.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 108921. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 19:11:20 2019, MaxMem= 13421772800 cpu: 1.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + N + N 1 AA + H 1 AH4 2 H4AA + H 1 AH5 2 H5AA 3 H4AH5 1 + H 2 AH4 1 H4AA 3 H4AAH7 0 + H 2 AH5 1 H5AA 5 H4AH5 1 + Variables: + AA 1.43688 + AH4 1.01893 + AH5 1.01495 + H4AA 111.61362 + H5AA 106.79854 + H4AH5 106.6473 + H4AAH7 27.66512 + + NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 + IAtWgt= 14 14 1 1 1 1 + AtmWgt= 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 2 2 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 7.0000000 7.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Thu Apr 4 19:11:20 2019, MaxMem= 13421772800 cpu: 1.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.000000 + 2 7 0 0.000000 0.000000 1.436877 + 3 1 0 0.947289 0.000000 -0.375319 + 4 1 0 -0.428970 0.871819 -0.293328 + 5 1 0 0.838991 0.439829 1.812196 + 6 1 0 0.024859 -0.971321 1.730205 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.436877 0.000000 + 3 H 1.018931 2.044849 0.000000 + 4 H 1.014950 1.984362 1.631220 0.000000 + 5 H 2.044849 1.018931 2.233920 2.495510 0.000000 + 6 H 1.984362 1.014950 2.495510 2.774493 1.631220 + 6 + 6 H 0.000000 + Stoichiometry H4N2 + Framework group C2[X(H4N2)] + Deg. of freedom 7 + Full point group C2 NOp 2 + Largest Abelian subgroup C2 NOp 2 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.718439 -0.079081 + 2 7 0 0.000000 -0.718439 -0.079081 + 3 1 0 0.226483 1.093757 0.840735 + 4 1 0 -0.949095 1.011767 -0.287171 + 5 1 0 -0.226483 -1.093757 0.840735 + 6 1 0 0.949095 -1.011767 -0.287171 + --------------------------------------------------------------------- + Rotational constants (GHZ): 143.2866596 24.3216295 24.2396954 + Leave Link 202 at Thu Apr 4 19:11:20 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 78 were deleted. + AO basis set (Overlap normalization): + Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 1.357652065013 -0.149440791602 + 0.9046000000D+04 0.7017087426D-03 + 0.1357000000D+04 0.5402998803D-02 + 0.3093000000D+03 0.2747295103D-01 + 0.8773000000D+02 0.1035145797D+00 + 0.2856000000D+02 0.2795865786D+00 + 0.1021000000D+02 0.4513172405D+00 + 0.3838000000D+01 0.2806268749D+00 + Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 1.357652065013 -0.149440791602 + 0.9046000000D+04 0.7774467966D-05 + 0.3093000000D+03 0.3007420716D-03 + 0.8773000000D+02 -0.2800165487D-02 + 0.2856000000D+02 -0.9897085049D-02 + 0.1021000000D+02 -0.1143311135D+00 + 0.3838000000D+01 -0.1181623826D+00 + 0.7466000000D+00 0.1097868854D+01 + Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 1.357652065013 -0.149440791602 + 0.2248000000D+00 0.1000000000D+01 + Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 1.357652065013 -0.149440791602 + 0.6124000000D-01 0.1000000000D+01 + Atom N1 Shell 5 P 3 bf 5 - 7 0.000000000000 1.357652065013 -0.149440791602 + 0.1355000000D+02 0.5890567677D-01 + 0.2917000000D+01 0.3204611067D+00 + 0.7973000000D+00 0.7530420618D+00 + Atom N1 Shell 6 P 1 bf 8 - 10 0.000000000000 1.357652065013 -0.149440791602 + 0.2185000000D+00 0.1000000000D+01 + Atom N1 Shell 7 P 1 bf 11 - 13 0.000000000000 1.357652065013 -0.149440791602 + 0.5611000000D-01 0.1000000000D+01 + Atom N1 Shell 8 D 1 bf 14 - 18 0.000000000000 1.357652065013 -0.149440791602 + 0.8170000000D+00 0.1000000000D+01 + Atom N1 Shell 9 D 1 bf 19 - 23 0.000000000000 1.357652065013 -0.149440791602 + 0.2300000000D+00 0.1000000000D+01 + Atom N2 Shell 10 S 7 bf 24 - 24 0.000000000000 -1.357652065013 -0.149440791602 + 0.9046000000D+04 0.7017087426D-03 + 0.1357000000D+04 0.5402998803D-02 + 0.3093000000D+03 0.2747295103D-01 + 0.8773000000D+02 0.1035145797D+00 + 0.2856000000D+02 0.2795865786D+00 + 0.1021000000D+02 0.4513172405D+00 + 0.3838000000D+01 0.2806268749D+00 + Atom N2 Shell 11 S 7 bf 25 - 25 0.000000000000 -1.357652065013 -0.149440791602 + 0.9046000000D+04 0.7774467966D-05 + 0.3093000000D+03 0.3007420716D-03 + 0.8773000000D+02 -0.2800165487D-02 + 0.2856000000D+02 -0.9897085049D-02 + 0.1021000000D+02 -0.1143311135D+00 + 0.3838000000D+01 -0.1181623826D+00 + 0.7466000000D+00 0.1097868854D+01 + Atom N2 Shell 12 S 1 bf 26 - 26 0.000000000000 -1.357652065013 -0.149440791602 + 0.2248000000D+00 0.1000000000D+01 + Atom N2 Shell 13 S 1 bf 27 - 27 0.000000000000 -1.357652065013 -0.149440791602 + 0.6124000000D-01 0.1000000000D+01 + Atom N2 Shell 14 P 3 bf 28 - 30 0.000000000000 -1.357652065013 -0.149440791602 + 0.1355000000D+02 0.5890567677D-01 + 0.2917000000D+01 0.3204611067D+00 + 0.7973000000D+00 0.7530420618D+00 + Atom N2 Shell 15 P 1 bf 31 - 33 0.000000000000 -1.357652065013 -0.149440791602 + 0.2185000000D+00 0.1000000000D+01 + Atom N2 Shell 16 P 1 bf 34 - 36 0.000000000000 -1.357652065013 -0.149440791602 + 0.5611000000D-01 0.1000000000D+01 + Atom N2 Shell 17 D 1 bf 37 - 41 0.000000000000 -1.357652065013 -0.149440791602 + 0.8170000000D+00 0.1000000000D+01 + Atom N2 Shell 18 D 1 bf 42 - 46 0.000000000000 -1.357652065013 -0.149440791602 + 0.2300000000D+00 0.1000000000D+01 + Atom H3 Shell 19 S 3 bf 47 - 47 0.427990445146 2.066901491959 1.588759742658 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 20 S 1 bf 48 - 48 0.427990445146 2.066901491959 1.588759742658 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 21 S 1 bf 49 - 49 0.427990445146 2.066901491959 1.588759742658 + 0.2974000000D-01 0.1000000000D+01 + Atom H3 Shell 22 P 1 bf 50 - 52 0.427990445146 2.066901491959 1.588759742658 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 23 P 1 bf 53 - 55 0.427990445146 2.066901491959 1.588759742658 + 0.1410000000D+00 0.1000000000D+01 + Atom H4 Shell 24 S 3 bf 56 - 56 -1.793529597451 1.911962076662 -0.542674201445 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 25 S 1 bf 57 - 57 -1.793529597451 1.911962076662 -0.542674201445 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 26 S 1 bf 58 - 58 -1.793529597451 1.911962076662 -0.542674201445 + 0.2974000000D-01 0.1000000000D+01 + Atom H4 Shell 27 P 1 bf 59 - 61 -1.793529597451 1.911962076662 -0.542674201445 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 28 P 1 bf 62 - 64 -1.793529597451 1.911962076662 -0.542674201445 + 0.1410000000D+00 0.1000000000D+01 + Atom H5 Shell 29 S 3 bf 65 - 65 -0.427990445146 -2.066901491959 1.588759742658 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H5 Shell 30 S 1 bf 66 - 66 -0.427990445146 -2.066901491959 1.588759742658 + 0.1220000000D+00 0.1000000000D+01 + Atom H5 Shell 31 S 1 bf 67 - 67 -0.427990445146 -2.066901491959 1.588759742658 + 0.2974000000D-01 0.1000000000D+01 + Atom H5 Shell 32 P 1 bf 68 - 70 -0.427990445146 -2.066901491959 1.588759742658 + 0.7270000000D+00 0.1000000000D+01 + Atom H5 Shell 33 P 1 bf 71 - 73 -0.427990445146 -2.066901491959 1.588759742658 + 0.1410000000D+00 0.1000000000D+01 + Atom H6 Shell 34 S 3 bf 74 - 74 1.793529597451 -1.911962076662 -0.542674201445 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H6 Shell 35 S 1 bf 75 - 75 1.793529597451 -1.911962076662 -0.542674201445 + 0.1220000000D+00 0.1000000000D+01 + Atom H6 Shell 36 S 1 bf 76 - 76 1.793529597451 -1.911962076662 -0.542674201445 + 0.2974000000D-01 0.1000000000D+01 + Atom H6 Shell 37 P 1 bf 77 - 79 1.793529597451 -1.911962076662 -0.542674201445 + 0.7270000000D+00 0.1000000000D+01 + Atom H6 Shell 38 P 1 bf 80 - 82 1.793529597451 -1.911962076662 -0.542674201445 + 0.1410000000D+00 0.1000000000D+01 + There are 43 symmetry adapted cartesian basis functions of A symmetry. + There are 43 symmetry adapted cartesian basis functions of B symmetry. + There are 41 symmetry adapted basis functions of A symmetry. + There are 41 symmetry adapted basis functions of B symmetry. + 82 basis functions, 130 primitive gaussians, 86 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 41.4730057452 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 19:11:20 2019, MaxMem= 13421772800 cpu: 0.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 82 RedAO= T EigKep= 2.65D-04 NBF= 41 41 + NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 41 41 + Leave Link 302 at Thu Apr 4 19:11:20 2019, MaxMem= 13421772800 cpu: 3.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 19:11:20 2019, MaxMem= 13421772800 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.97D-02 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -111.360464158553 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (B) (A) (A) (B) (A) (B) (A) (A) (B) + Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) + (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) + (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) + (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) + (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (A) + (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) + (B) + The electronic state of the initial guess is 1-A. + Leave Link 401 at Thu Apr 4 19:11:20 2019, MaxMem= 13421772800 cpu: 4.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=8742708. + IVT= 43574 IEndB= 43574 NGot= 13421772800 MDV= 13415927399 + LenX= 13415927399 LenY= 13415919562 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -111.109295410010 + DIIS: error= 2.92D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -111.109295410010 IErMin= 1 ErrMin= 2.92D-02 + ErrMax= 2.92D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-01 BMatP= 1.29D-01 + IDIUse=3 WtCom= 7.08D-01 WtEn= 2.92D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.413 Goal= None Shift= 0.000 + GapD= 0.413 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=4.58D-03 MaxDP=9.27D-02 OVMax= 9.94D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -111.177380543181 Delta-E= -0.068085133171 Rises=F Damp=F + DIIS: error= 1.81D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -111.177380543181 IErMin= 2 ErrMin= 1.81D-02 + ErrMax= 1.81D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-02 BMatP= 1.29D-01 + IDIUse=3 WtCom= 8.19D-01 WtEn= 1.81D-01 + Coeff-Com: 0.281D+00 0.719D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.230D+00 0.770D+00 + Gap= 0.467 Goal= None Shift= 0.000 + RMSDP=1.61D-03 MaxDP=3.14D-02 DE=-6.81D-02 OVMax= 4.57D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -111.199370321062 Delta-E= -0.021989777881 Rises=F Damp=F + DIIS: error= 3.52D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -111.199370321062 IErMin= 3 ErrMin= 3.52D-03 + ErrMax= 3.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-03 BMatP= 2.72D-02 + IDIUse=3 WtCom= 9.65D-01 WtEn= 3.52D-02 + Coeff-Com: -0.275D-01 0.138D+00 0.890D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.265D-01 0.133D+00 0.893D+00 + Gap= 0.447 Goal= None Shift= 0.000 + RMSDP=3.55D-04 MaxDP=6.68D-03 DE=-2.20D-02 OVMax= 9.08D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -111.200554606684 Delta-E= -0.001184285622 Rises=F Damp=F + DIIS: error= 4.83D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -111.200554606684 IErMin= 4 ErrMin= 4.83D-04 + ErrMax= 4.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-05 BMatP= 1.29D-03 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.83D-03 + Coeff-Com: -0.220D-02-0.258D-01-0.738D-01 0.110D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.219D-02-0.256D-01-0.735D-01 0.110D+01 + Gap= 0.448 Goal= None Shift= 0.000 + RMSDP=7.66D-05 MaxDP=9.98D-04 DE=-1.18D-03 OVMax= 1.74D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -111.200582469048 Delta-E= -0.000027862364 Rises=F Damp=F + DIIS: error= 9.72D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -111.200582469048 IErMin= 5 ErrMin= 9.72D-05 + ErrMax= 9.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.98D-07 BMatP= 1.29D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.193D-02-0.427D-02-0.429D-01-0.216D+00 0.126D+01 + Coeff: 0.193D-02-0.427D-02-0.429D-01-0.216D+00 0.126D+01 + Gap= 0.448 Goal= None Shift= 0.000 + RMSDP=3.88D-05 MaxDP=4.90D-04 DE=-2.79D-05 OVMax= 8.52D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -111.200585520819 Delta-E= -0.000003051771 Rises=F Damp=F + DIIS: error= 1.69D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -111.200585520819 IErMin= 6 ErrMin= 1.69D-05 + ErrMax= 1.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-08 BMatP= 9.98D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.492D-03 0.186D-02 0.148D-01 0.346D-01-0.392D+00 0.134D+01 + Coeff: -0.492D-03 0.186D-02 0.148D-01 0.346D-01-0.392D+00 0.134D+01 + Gap= 0.449 Goal= None Shift= 0.000 + RMSDP=7.79D-06 MaxDP=1.05D-04 DE=-3.05D-06 OVMax= 2.01D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -111.200585618798 Delta-E= -0.000000097979 Rises=F Damp=F + DIIS: error= 2.68D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -111.200585618798 IErMin= 7 ErrMin= 2.68D-06 + ErrMax= 2.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.11D-10 BMatP= 2.74D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.369D-04 0.712D-04 0.447D-03 0.354D-02-0.735D-02-0.107D+00 + Coeff-Com: 0.111D+01 + Coeff: -0.369D-04 0.712D-04 0.447D-03 0.354D-02-0.735D-02-0.107D+00 + Coeff: 0.111D+01 + Gap= 0.449 Goal= None Shift= 0.000 + RMSDP=8.25D-07 MaxDP=8.36D-06 DE=-9.80D-08 OVMax= 2.94D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -111.200585621344 Delta-E= -0.000000002546 Rises=F Damp=F + DIIS: error= 7.55D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -111.200585621344 IErMin= 8 ErrMin= 7.55D-07 + ErrMax= 7.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-11 BMatP= 8.11D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.307D-04-0.989D-04-0.894D-03-0.321D-02 0.262D-01-0.751D-01 + Coeff-Com: -0.131D+00 0.118D+01 + Coeff: 0.307D-04-0.989D-04-0.894D-03-0.321D-02 0.262D-01-0.751D-01 + Coeff: -0.131D+00 0.118D+01 + Gap= 0.449 Goal= None Shift= 0.000 + RMSDP=2.34D-07 MaxDP=2.31D-06 DE=-2.55D-09 OVMax= 1.00D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -111.200585621527 Delta-E= -0.000000000183 Rises=F Damp=F + DIIS: error= 2.05D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -111.200585621527 IErMin= 9 ErrMin= 2.05D-07 + ErrMax= 2.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-12 BMatP= 5.57D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.829D-05 0.290D-04 0.271D-03 0.741D-03-0.739D-02 0.258D-01 + Coeff-Com: 0.130D-01-0.380D+00 0.135D+01 + Coeff: -0.829D-05 0.290D-04 0.271D-03 0.741D-03-0.739D-02 0.258D-01 + Coeff: 0.130D-01-0.380D+00 0.135D+01 + Gap= 0.449 Goal= None Shift= 0.000 + RMSDP=5.96D-08 MaxDP=6.40D-07 DE=-1.83D-10 OVMax= 2.15D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -111.200585621532 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 5.10D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -111.200585621532 IErMin=10 ErrMin= 5.10D-08 + ErrMax= 5.10D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-14 BMatP= 1.69D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.247D-05-0.897D-05-0.843D-04-0.205D-03 0.225D-02-0.843D-02 + Coeff-Com: 0.182D-03 0.114D+00-0.551D+00 0.144D+01 + Coeff: 0.247D-05-0.897D-05-0.843D-04-0.205D-03 0.225D-02-0.843D-02 + Coeff: 0.182D-03 0.114D+00-0.551D+00 0.144D+01 + Gap= 0.449 Goal= None Shift= 0.000 + RMSDP=1.39D-08 MaxDP=1.86D-07 DE=-5.20D-12 OVMax= 5.28D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -111.200585621533 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 7.63D-09 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -111.200585621533 IErMin=11 ErrMin= 7.63D-09 + ErrMax= 7.63D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-15 BMatP= 7.22D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.338D-06 0.121D-05 0.126D-04 0.220D-04-0.311D-03 0.132D-02 + Coeff-Com: -0.595D-03-0.171D-01 0.107D+00-0.459D+00 0.137D+01 + Coeff: -0.338D-06 0.121D-05 0.126D-04 0.220D-04-0.311D-03 0.132D-02 + Coeff: -0.595D-03-0.171D-01 0.107D+00-0.459D+00 0.137D+01 + Gap= 0.449 Goal= None Shift= 0.000 + RMSDP=1.94D-09 MaxDP=2.53D-08 DE=-1.56D-12 OVMax= 8.63D-08 + + SCF Done: E(ROHF) = -111.200585622 A.U. after 11 cycles + NFock= 11 Conv=0.19D-08 -V/T= 2.0020 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.109764934761D+02 PE=-3.439133173398D+02 EE= 8.026323249702D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Thu Apr 4 19:11:21 2019, MaxMem= 13421772800 cpu: 15.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.97D-02 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.15D-04 + Largest core mixing into a valence orbital is 3.33D-05 + Largest valence mixing into a core orbital is 1.15D-04 + Largest core mixing into a valence orbital is 3.33D-05 + Range of M.O.s used for correlation: 3 82 + NBasis= 82 NAE= 9 NBE= 9 NFC= 2 NFV= 0 + NROrb= 80 NOA= 7 NOB= 7 NVA= 73 NVB= 73 + + **** Warning!!: The largest alpha MO coefficient is 0.19409693D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.19409693D+02 + + Singles contribution to E2= -0.1769385307D-15 + Leave Link 801 at Thu Apr 4 19:11:21 2019, MaxMem= 13421772800 cpu: 4.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 13421452145 + LASXX= 835171 LTotXX= 835171 LenRXX= 1708411 + LTotAB= 873240 MaxLAS= 1116640 LenRXY= 0 + NonZer= 2543582 LenScr= 4325376 LnRSAI= 1116640 + LnScr1= 2162688 LExtra= 0 Total= 9313115 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 13421452145 + LASXX= 835171 LTotXX= 835171 LenRXX= 1563146 + LTotAB= 727975 MaxLAS= 1116640 LenRXY= 0 + NonZer= 2398317 LenScr= 4128768 LnRSAI= 1116640 + LnScr1= 2162688 LExtra= 0 Total= 8971242 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1452475884D-01 E2= -0.4530965224D-01 + alpha-beta T2 = 0.8693937600D-01 E2= -0.2821481235D+00 + beta-beta T2 = 0.1452475884D-01 E2= -0.4530965224D-01 + ANorm= 0.1056403755D+01 + E2 = -0.3727674280D+00 EUMP2 = -0.11157335304955D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.11120058562D+03 E(PMP2)= -0.11157335305D+03 + Leave Link 804 at Thu Apr 4 19:11:22 2019, MaxMem= 13421772800 cpu: 13.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=8700552. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.25501679D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.5279266D-02 conv= 1.00D-05. + RLE energy= -0.3662410375 + E3= -0.18858989D-01 EROMP3= -0.11159221204D+03 + E4(SDQ)= -0.41275440D-02 ROMP4(SDQ)= -0.11159633958D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.36612474 E(Corr)= -111.56671036 + NORM(A)= 0.10542287D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.5067347D-01 conv= 1.00D-05. + RLE energy= -0.3694555917 + DE(Corr)= -0.38459839 E(CORR)= -111.58518402 Delta=-1.85D-02 + NORM(A)= 0.10550797D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.8926605D-01 conv= 1.00D-05. + RLE energy= -0.3846972202 + DE(Corr)= -0.38609830 E(CORR)= -111.58668392 Delta=-1.50D-03 + NORM(A)= 0.10608721D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.7996579D-01 conv= 1.00D-05. + RLE energy= -0.4039724559 + DE(Corr)= -0.39140315 E(CORR)= -111.59198877 Delta=-5.30D-03 + NORM(A)= 0.10715481D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.2416594D-01 conv= 1.00D-05. + RLE energy= -0.3958963359 + DE(Corr)= -0.39904305 E(CORR)= -111.59962867 Delta=-7.64D-03 + NORM(A)= 0.10668942D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.2580578D-03 conv= 1.00D-05. + RLE energy= -0.3959946693 + DE(Corr)= -0.39593589 E(CORR)= -111.59652151 Delta= 3.11D-03 + NORM(A)= 0.10669918D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.2732356D-03 conv= 1.00D-05. + RLE energy= -0.3959881751 + DE(Corr)= -0.39598943 E(CORR)= -111.59657506 Delta=-5.35D-05 + NORM(A)= 0.10669998D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 6.2437725D-04 conv= 1.00D-05. + RLE energy= -0.3959890356 + DE(Corr)= -0.39599121 E(CORR)= -111.59657683 Delta=-1.77D-06 + NORM(A)= 0.10670013D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.5488534D-04 conv= 1.00D-05. + RLE energy= -0.3959890287 + DE(Corr)= -0.39598820 E(CORR)= -111.59657382 Delta= 3.01D-06 + NORM(A)= 0.10670031D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.0450508D-04 conv= 1.00D-05. + RLE energy= -0.3959882230 + DE(Corr)= -0.39598903 E(CORR)= -111.59657465 Delta=-8.37D-07 + NORM(A)= 0.10670026D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.9723892D-05 conv= 1.00D-05. + RLE energy= -0.3959887646 + DE(Corr)= -0.39598866 E(CORR)= -111.59657429 Delta= 3.70D-07 + NORM(A)= 0.10670028D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.5753015D-05 conv= 1.00D-05. + RLE energy= -0.3959888137 + DE(Corr)= -0.39598879 E(CORR)= -111.59657442 Delta=-1.30D-07 + NORM(A)= 0.10670029D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 8.0259432D-06 conv= 1.00D-05. + RLE energy= -0.3959888845 + DE(Corr)= -0.39598885 E(CORR)= -111.59657447 Delta=-5.64D-08 + NORM(A)= 0.10670029D+01 + CI/CC converged in 13 iterations to DelEn=-5.64D-08 Conv= 1.00D-07 ErrA1= 8.03D-06 Conv= 1.00D-05 + Largest amplitude= 2.79D-02 + Time for triples= 3176.15 seconds. + T4(CCSD)= -0.12251814D-01 + T5(CCSD)= 0.41598127D-03 + CCSD(T)= -0.11160841030D+03 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 19:14:12 2019, MaxMem= 13421772800 cpu: 3942.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) + Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) + (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) + (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) + (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) + (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (A) + (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) + (B) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -15.58029 -15.57985 -1.25735 -1.01203 -0.67505 + Alpha occ. eigenvalues -- -0.66693 -0.60463 -0.41626 -0.41278 + Alpha virt. eigenvalues -- 0.03573 0.05118 0.05916 0.06349 0.15876 + Alpha virt. eigenvalues -- 0.16190 0.17156 0.18059 0.19978 0.21777 + Alpha virt. eigenvalues -- 0.21936 0.27593 0.28203 0.30147 0.34846 + Alpha virt. eigenvalues -- 0.38572 0.40606 0.40620 0.44209 0.47109 + Alpha virt. eigenvalues -- 0.47491 0.49272 0.53599 0.54772 0.61109 + Alpha virt. eigenvalues -- 0.62638 0.65731 0.66051 0.66427 0.68707 + Alpha virt. eigenvalues -- 0.75578 0.81451 0.84948 0.91384 0.94394 + Alpha virt. eigenvalues -- 0.96036 0.96195 1.08302 1.11727 1.20745 + Alpha virt. eigenvalues -- 1.25358 1.26603 1.43456 1.46407 1.46807 + Alpha virt. eigenvalues -- 1.79689 1.81551 1.83197 1.97316 2.05390 + Alpha virt. eigenvalues -- 2.08077 2.14893 2.18717 2.19918 2.24357 + Alpha virt. eigenvalues -- 2.31434 2.33976 2.40754 2.44088 2.45208 + Alpha virt. eigenvalues -- 2.50214 2.53020 2.62156 2.68657 2.80245 + Alpha virt. eigenvalues -- 2.82217 3.08582 3.09690 3.25995 3.39520 + Alpha virt. eigenvalues -- 3.42992 3.64087 3.74064 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -15.58029 -15.57985 -1.25735 -1.01203 -0.67505 + 1 1 N 1S 0.70522 0.70539 -0.14419 -0.13160 0.01214 + 2 2S 0.01256 0.01325 0.29691 0.27932 -0.02914 + 3 3S -0.00693 -0.01695 0.20580 0.28727 -0.06416 + 4 4S -0.00301 -0.00722 0.01530 0.03472 0.00185 + 5 5PX -0.00082 -0.00074 -0.02258 -0.05919 0.07925 + 6 5PY -0.00072 -0.00048 -0.07850 0.10675 0.15664 + 7 5PZ 0.00091 0.00084 0.02902 0.04461 0.29304 + 8 6PX 0.00115 0.00047 0.00970 -0.00159 0.01810 + 9 6PY 0.00038 0.00988 -0.05769 -0.04873 0.06807 + 10 6PZ -0.00074 -0.00113 -0.00532 -0.01256 0.13275 + 11 7PX 0.00011 0.00003 0.00021 -0.00133 -0.00856 + 12 7PY 0.00015 0.00205 -0.01042 -0.00968 -0.00017 + 13 7PZ -0.00029 0.00023 0.00267 0.00408 0.00985 + 14 8D 0 0.00013 0.00006 -0.00756 0.00580 0.02177 + 15 8D+1 0.00008 0.00001 0.00043 0.00218 -0.00092 + 16 8D-1 0.00006 0.00003 -0.00156 0.00437 -0.00298 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73 5PZ 0.00000 0.00000 0.00000 0.00000 0.00054 + 74 6 H 1S -0.01354 0.00035 0.00111 -0.00002 0.00020 + 75 2S -0.01768 -0.00149 0.00043 -0.00002 -0.00030 + 76 3S -0.00235 -0.00102 0.00000 0.00000 0.00000 + 77 4PX -0.00025 0.00001 0.00009 0.00000 0.00014 + 78 4PY 0.00001 0.00000 0.00000 0.00000 0.00000 + 79 4PZ 0.00053 0.00001 0.00011 0.00001 0.00007 + 80 5PX -0.00084 -0.00008 0.00000 0.00000 0.00005 + 81 5PY -0.00011 0.00000 0.00000 0.00000 -0.00001 + 82 5PZ -0.00052 -0.00001 0.00009 0.00000 0.00000 + 71 72 73 74 75 + 71 5PX 0.00061 + 72 5PY 0.00000 0.00073 + 73 5PZ 0.00000 0.00000 0.00094 + 74 6 H 1S -0.00064 0.00021 -0.00046 0.41406 + 75 2S -0.00077 0.00006 -0.00130 0.08941 0.06033 + 76 3S -0.00003 0.00000 -0.00009 0.00132 0.00374 + 77 4PX 0.00000 0.00001 0.00007 0.00000 0.00000 + 78 4PY 0.00000 0.00002 0.00000 0.00000 0.00000 + 79 4PZ 0.00011 0.00000 0.00000 0.00000 0.00000 + 80 5PX 0.00005 0.00001 0.00003 0.00000 0.00000 + 81 5PY 0.00000 0.00011 0.00000 0.00000 0.00000 + 82 5PZ 0.00003 0.00000 0.00010 0.00000 0.00000 + 76 77 78 79 80 + 76 3S 0.00144 + 77 4PX 0.00000 0.00379 + 78 4PY 0.00000 0.00000 0.00057 + 79 4PZ 0.00000 0.00000 0.00000 0.00107 + 80 5PX 0.00000 0.00033 0.00000 0.00000 0.00079 + 81 5PY 0.00000 0.00000 -0.00016 0.00000 0.00000 + 82 5PZ 0.00000 0.00000 0.00000 0.00020 0.00000 + 81 82 + 81 5PY 0.00117 + 82 5PZ 0.00000 0.00057 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 N 1S 1.99902 0.99951 0.99951 0.00000 + 2 2S 0.75394 0.37697 0.37697 0.00000 + 3 3S 0.70230 0.35115 0.35115 0.00000 + 4 4S 0.05438 0.02719 0.02719 0.00000 + 5 5PX 0.83378 0.41689 0.41689 0.00000 + 6 5PY 0.64369 0.32185 0.32185 0.00000 + 7 5PZ 0.84348 0.42174 0.42174 0.00000 + 8 6PX 0.46633 0.23316 0.23316 0.00000 + 9 6PY 0.26943 0.13472 0.13472 0.00000 + 10 6PZ 0.48329 0.24165 0.24165 0.00000 + 11 7PX 0.03674 0.01837 0.01837 0.00000 + 12 7PY -0.00071 -0.00035 -0.00035 0.00000 + 13 7PZ 0.03235 0.01617 0.01617 0.00000 + 14 8D 0 0.01213 0.00606 0.00606 0.00000 + 15 8D+1 0.00039 0.00020 0.00020 0.00000 + 16 8D-1 0.00804 0.00402 0.00402 0.00000 + 17 8D+2 0.01584 0.00792 0.00792 0.00000 + 18 8D-2 0.00687 0.00344 0.00344 0.00000 + 19 9D 0 -0.01018 -0.00509 -0.00509 0.00000 + 20 9D+1 -0.00185 -0.00092 -0.00092 0.00000 + 21 9D-1 0.00130 0.00065 0.00065 0.00000 + 22 9D+2 -0.01375 -0.00687 -0.00687 0.00000 + 23 9D-2 0.00758 0.00379 0.00379 0.00000 + 24 2 N 1S 1.99902 0.99951 0.99951 0.00000 + 25 2S 0.75394 0.37697 0.37697 0.00000 + 26 3S 0.70230 0.35115 0.35115 0.00000 + 27 4S 0.05438 0.02719 0.02719 0.00000 + 28 5PX 0.83378 0.41689 0.41689 0.00000 + 29 5PY 0.64369 0.32185 0.32185 0.00000 + 30 5PZ 0.84348 0.42174 0.42174 0.00000 + 31 6PX 0.46633 0.23316 0.23316 0.00000 + 32 6PY 0.26943 0.13472 0.13472 0.00000 + 33 6PZ 0.48329 0.24165 0.24165 0.00000 + 34 7PX 0.03674 0.01837 0.01837 0.00000 + 35 7PY -0.00071 -0.00035 -0.00035 0.00000 + 36 7PZ 0.03235 0.01617 0.01617 0.00000 + 37 8D 0 0.01213 0.00606 0.00606 0.00000 + 38 8D+1 0.00039 0.00020 0.00020 0.00000 + 39 8D-1 0.00804 0.00402 0.00402 0.00000 + 40 8D+2 0.01584 0.00792 0.00792 0.00000 + 41 8D-2 0.00687 0.00344 0.00344 0.00000 + 42 9D 0 -0.01018 -0.00509 -0.00509 0.00000 + 43 9D+1 -0.00185 -0.00092 -0.00092 0.00000 + 44 9D-1 0.00130 0.00065 0.00065 0.00000 + 45 9D+2 -0.01375 -0.00687 -0.00687 0.00000 + 46 9D-2 0.00758 0.00379 0.00379 0.00000 + 47 3 H 1S 0.76032 0.38016 0.38016 0.00000 + 48 2S 0.14588 0.07294 0.07294 0.00000 + 49 3S -0.00023 -0.00012 -0.00012 0.00000 + 50 4PX 0.01307 0.00654 0.00654 0.00000 + 51 4PY 0.00933 0.00467 0.00467 0.00000 + 52 4PZ 0.02926 0.01463 0.01463 0.00000 + 53 5PX 0.00535 0.00268 0.00268 0.00000 + 54 5PY -0.01210 -0.00605 -0.00605 0.00000 + 55 5PZ 0.01035 0.00518 0.00518 0.00000 + 56 4 H 1S 0.75723 0.37862 0.37862 0.00000 + 57 2S 0.10038 0.05019 0.05019 0.00000 + 58 3S -0.00336 -0.00168 -0.00168 0.00000 + 59 4PX 0.03100 0.01550 0.01550 0.00000 + 60 4PY 0.00720 0.00360 0.00360 0.00000 + 61 4PZ 0.01350 0.00675 0.00675 0.00000 + 62 5PX 0.00412 0.00206 0.00206 0.00000 + 63 5PY -0.01924 -0.00962 -0.00962 0.00000 + 64 5PZ 0.00354 0.00177 0.00177 0.00000 + 65 5 H 1S 0.76032 0.38016 0.38016 0.00000 + 66 2S 0.14588 0.07294 0.07294 0.00000 + 67 3S -0.00023 -0.00012 -0.00012 0.00000 + 68 4PX 0.01307 0.00654 0.00654 0.00000 + 69 4PY 0.00933 0.00467 0.00467 0.00000 + 70 4PZ 0.02926 0.01463 0.01463 0.00000 + 71 5PX 0.00535 0.00268 0.00268 0.00000 + 72 5PY -0.01210 -0.00605 -0.00605 0.00000 + 73 5PZ 0.01035 0.00518 0.00518 0.00000 + 74 6 H 1S 0.75723 0.37862 0.37862 0.00000 + 75 2S 0.10038 0.05019 0.05019 0.00000 + 76 3S -0.00336 -0.00168 -0.00168 0.00000 + 77 4PX 0.03100 0.01550 0.01550 0.00000 + 78 4PY 0.00720 0.00360 0.00360 0.00000 + 79 4PZ 0.01350 0.00675 0.00675 0.00000 + 80 5PX 0.00412 0.00206 0.00206 0.00000 + 81 5PY -0.01924 -0.00962 -0.00962 0.00000 + 82 5PZ 0.00354 0.00177 0.00177 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 N 6.515238 0.008507 0.374731 0.405536 -0.020132 -0.139475 + 2 N 0.008507 6.515238 -0.020132 -0.139475 0.374731 0.405536 + 3 H 0.374731 -0.020132 0.711380 -0.057285 -0.032774 -0.014692 + 4 H 0.405536 -0.139475 -0.057285 0.673452 -0.014692 0.026829 + 5 H -0.020132 0.374731 -0.032774 -0.014692 0.711380 -0.057285 + 6 H -0.139475 0.405536 -0.014692 0.026829 -0.057285 0.673452 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 N -0.144405 0.000000 + 2 N -0.144405 0.000000 + 3 H 0.038771 0.000000 + 4 H 0.105634 0.000000 + 5 H 0.038771 0.000000 + 6 H 0.105634 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 N 0.000000 0.000000 + 2 N 0.000000 0.000000 + Electronic spatial extent (au): = 83.2962 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 2.1140 Tot= 2.1140 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -12.3985 YY= -13.2507 ZZ= -13.2034 + XY= -2.6846 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.5523 YY= -0.2998 ZZ= -0.2525 + XY= -2.6846 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 3.3103 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.2285 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 3.6573 XYZ= 2.3553 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -17.9155 YYYY= -64.5129 ZZZZ= -19.2382 XXXY= -1.2302 + XXXZ= 0.0000 YYYX= -1.6875 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -13.0538 XXZZ= -6.4887 YYZZ= -13.5985 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.7108 + N-N= 4.147300574520D+01 E-N=-3.439133174334D+02 KE= 1.109764934761D+02 + Symmetry A KE= 5.701792021515D+01 + Symmetry B KE= 5.395857326095D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -15.580292 22.124212 + 2 O -15.579847 22.129903 + 3 O -1.257354 1.856213 + 4 O -1.012026 1.865272 + 5 O -0.675051 1.323405 + 6 O -0.666935 1.302532 + 7 O -0.604626 1.545663 + 8 O -0.416265 1.681579 + 9 O -0.412784 1.659468 + 10 V 0.035734 0.105399 + 11 V 0.051180 0.097908 + 12 V 0.059157 0.082912 + 13 V 0.063492 0.090596 + 14 V 0.158756 0.235615 + 15 V 0.161899 0.297928 + 16 V 0.171565 0.215008 + 17 V 0.180592 0.408063 + 18 V 0.199783 0.347752 + 19 V 0.217768 0.353570 + 20 V 0.219356 0.338103 + 21 V 0.275933 0.628001 + 22 V 0.282034 0.526064 + 23 V 0.301465 0.334452 + 24 V 0.348459 0.643561 + 25 V 0.385720 0.582576 + 26 V 0.406061 1.423715 + 27 V 0.406198 0.522764 + 28 V 0.442087 0.770046 + 29 V 0.471087 0.835590 + 30 V 0.474906 0.811784 + 31 V 0.492718 0.678398 + 32 V 0.535987 0.675490 + 33 V 0.547717 0.731281 + 34 V 0.611087 1.249754 + 35 V 0.626383 1.114030 + 36 V 0.657305 1.047063 + 37 V 0.660511 1.146474 + 38 V 0.664268 0.925947 + 39 V 0.687072 1.151771 + 40 V 0.755776 1.393425 + 41 V 0.814513 1.129183 + 42 V 0.849475 1.153684 + 43 V 0.913845 1.702508 + 44 V 0.943943 1.234332 + 45 V 0.960363 1.326893 + 46 V 0.961954 1.215605 + 47 V 1.083019 1.550116 + 48 V 1.117272 1.577737 + 49 V 1.207446 2.303837 + 50 V 1.253578 2.252164 + 51 V 1.266035 2.421322 + 52 V 1.434562 2.736012 + 53 V 1.464068 3.017851 + 54 V 1.468068 2.957476 + 55 V 1.796892 2.773672 + 56 V 1.815508 2.972571 + 57 V 1.831967 2.596356 + 58 V 1.973157 2.415549 + 59 V 2.053895 2.505227 + 60 V 2.080772 2.650124 + 61 V 2.148928 2.561601 + 62 V 2.187172 2.971959 + 63 V 2.199180 3.009941 + 64 V 2.243573 2.977270 + 65 V 2.314344 3.261151 + 66 V 2.339759 3.067909 + 67 V 2.407545 3.779382 + 68 V 2.440878 3.641538 + 69 V 2.452079 3.221202 + 70 V 2.502141 3.554105 + 71 V 2.530204 3.829431 + 72 V 2.621556 3.467792 + 73 V 2.686570 3.512939 + 74 V 2.802450 3.629371 + 75 V 2.822174 3.938936 + 76 V 3.085825 4.000030 + 77 V 3.096896 3.990411 + 78 V 3.259950 4.656557 + 79 V 3.395195 4.736577 + 80 V 3.429918 4.862419 + 81 V 3.640865 4.602065 + 82 V 3.740640 5.157167 + Total kinetic energy from orbitals= 1.109764934761D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 N(14) 0.00000 0.00000 0.00000 0.00000 + 2 N(14) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + 6 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 19:14:13 2019, MaxMem= 13421772800 cpu: 5.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\H4N2\LOOS\04-Apr-2019 + \0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\N\N,1,1.4368770 + 6\H,1,1.01893091,2,111.61361711\H,1,1.01495037,2,106.79854321,3,106.64 + 730213,1\H,2,1.01893091,1,111.61361711,3,27.6651151,0\H,2,1.01495037,1 + ,106.79854321,5,106.64730213,1\\Version=ES64L-G09RevD.01\State=1-A\HF= + -111.2005856\MP2=-111.573353\MP3=-111.592212\PUHF=-111.2005856\PMP2-0= + -111.573353\MP4SDQ=-111.5963396\CCSD=-111.5965745\CCSD(T)=-111.6084103 + \RMSD=1.941e-09\PG=C02 [X(H4N2)]\\@ + + + HE THAT RISETH LATE MUST TROT ALL DAY. + + -- BENJAMIN FRANKLIN + Job cpu time: 0 days 1 hours 6 minutes 38.7 seconds. + File lengths (MBytes): RWF= 159 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 19:14:13 2019. diff --git a/G09/Large_core/Molecules/avdz/NH.out b/G09/Large_core/Molecules/avdz/NH.out new file mode 100644 index 0000000..4e0588d --- /dev/null +++ b/G09/Large_core/Molecules/avdz/NH.out @@ -0,0 +1,1432 @@ + Entering Gaussian System, Link 0=g09 + Input=NH.inp + Output=NH.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-109228.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 109229. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 19:14:13 2019, MaxMem= 13421772800 cpu: 1.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + N + H 1 RNH + Variables: + RNH 1.04473 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 14 1 + AtmWgt= 14.0030740 1.0078250 + NucSpn= 2 1 + AtZEff= 0.0000000 0.0000000 + NQMom= 2.0440000 0.0000000 + NMagM= 0.4037610 2.7928460 + AtZNuc= 7.0000000 1.0000000 + Leave Link 101 at Thu Apr 4 19:14:13 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.044733 + --------------------------------------------------------------------- + Stoichiometry HN(3) + Framework group C*V[C*(HN)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.130592 + 2 1 0 0.000000 0.000000 -0.914141 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 492.4985012 492.4985012 + Leave Link 202 at Thu Apr 4 19:14:13 2019, MaxMem= 13421772800 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 32 were deleted. + AO basis set (Overlap normalization): + Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.246782359255 + 0.9046000000D+04 0.7017087426D-03 + 0.1357000000D+04 0.5402998803D-02 + 0.3093000000D+03 0.2747295103D-01 + 0.8773000000D+02 0.1035145797D+00 + 0.2856000000D+02 0.2795865786D+00 + 0.1021000000D+02 0.4513172405D+00 + 0.3838000000D+01 0.2806268749D+00 + Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.246782359255 + 0.9046000000D+04 0.7774467966D-05 + 0.3093000000D+03 0.3007420716D-03 + 0.8773000000D+02 -0.2800165487D-02 + 0.2856000000D+02 -0.9897085049D-02 + 0.1021000000D+02 -0.1143311135D+00 + 0.3838000000D+01 -0.1181623826D+00 + 0.7466000000D+00 0.1097868854D+01 + Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.246782359255 + 0.2248000000D+00 0.1000000000D+01 + Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.246782359255 + 0.6124000000D-01 0.1000000000D+01 + Atom N1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.246782359255 + 0.1355000000D+02 0.5890567677D-01 + 0.2917000000D+01 0.3204611067D+00 + 0.7973000000D+00 0.7530420618D+00 + Atom N1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.246782359255 + 0.2185000000D+00 0.1000000000D+01 + Atom N1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.246782359255 + 0.5611000000D-01 0.1000000000D+01 + Atom N1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.246782359255 + 0.8170000000D+00 0.1000000000D+01 + Atom N1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.246782359255 + 0.2300000000D+00 0.1000000000D+01 + Atom H2 Shell 10 S 3 bf 24 - 24 0.000000000000 0.000000000000 -1.727476514787 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 11 S 1 bf 25 - 25 0.000000000000 0.000000000000 -1.727476514787 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -1.727476514787 + 0.2974000000D-01 0.1000000000D+01 + Atom H2 Shell 13 P 1 bf 27 - 29 0.000000000000 0.000000000000 -1.727476514787 + 0.7270000000D+00 0.1000000000D+01 + Atom H2 Shell 14 P 1 bf 30 - 32 0.000000000000 0.000000000000 -1.727476514787 + 0.1410000000D+00 0.1000000000D+01 + There are 18 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 7 symmetry adapted cartesian basis functions of B1 symmetry. + There are 7 symmetry adapted cartesian basis functions of B2 symmetry. + There are 16 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 7 symmetry adapted basis functions of B1 symmetry. + There are 7 symmetry adapted basis functions of B2 symmetry. + 32 basis functions, 54 primitive gaussians, 34 cartesian basis functions + 5 alpha electrons 3 beta electrons + nuclear repulsion energy 3.5456343097 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 19:14:13 2019, MaxMem= 13421772800 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 32 RedAO= T EigKep= 6.42D-03 NBF= 16 2 7 7 + NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7 + Leave Link 302 at Thu Apr 4 19:14:13 2019, MaxMem= 13421772800 cpu: 3.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 19:14:13 2019, MaxMem= 13421772800 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.97D-02 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -54.8430490616604 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) + (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) + The electronic state of the initial guess is 3-SG. + Leave Link 401 at Thu Apr 4 19:14:14 2019, MaxMem= 13421772800 cpu: 3.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=997226. + IVT= 23142 IEndB= 23142 NGot= 13421772800 MDV= 13421670617 + LenX= 13421670617 LenY= 13421669020 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -54.9558444106383 + DIIS: error= 3.07D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -54.9558444106383 IErMin= 1 ErrMin= 3.07D-02 + ErrMax= 3.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-02 BMatP= 1.93D-02 + IDIUse=3 WtCom= 6.93D-01 WtEn= 3.07D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.191 Goal= None Shift= 0.000 + GapD= 0.191 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=4.41D-03 MaxDP=4.40D-02 OVMax= 7.49D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -54.9587267017571 Delta-E= -0.002882291119 Rises=F Damp=T + DIIS: error= 1.61D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -54.9587267017571 IErMin= 2 ErrMin= 1.61D-02 + ErrMax= 1.61D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-03 BMatP= 1.93D-02 + IDIUse=3 WtCom= 8.39D-01 WtEn= 1.61D-01 + Coeff-Com: -0.600D+00 0.160D+01 + Coeff-En: 0.180D-01 0.982D+00 + Coeff: -0.501D+00 0.150D+01 + Gap= 0.147 Goal= None Shift= 0.000 + RMSDP=3.79D-03 MaxDP=5.83D-02 DE=-2.88D-03 OVMax= 1.09D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -54.9564511402587 Delta-E= 0.002275561498 Rises=F Damp=F + DIIS: error= 1.76D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -54.9587267017571 IErMin= 2 ErrMin= 1.61D-02 + ErrMax= 1.76D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-03 BMatP= 5.33D-03 + IDIUse=3 WtCom= 8.24D-01 WtEn= 1.76D-01 + Coeff-Com: -0.557D+00 0.105D+01 0.508D+00 + Coeff-En: 0.000D+00 0.618D+00 0.382D+00 + Coeff: -0.459D+00 0.974D+00 0.486D+00 + Gap= 0.162 Goal= None Shift= 0.000 + RMSDP=2.65D-03 MaxDP=4.36D-02 DE= 2.28D-03 OVMax= 6.06D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -54.9636237430558 Delta-E= -0.007172602797 Rises=F Damp=F + DIIS: error= 4.79D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -54.9636237430558 IErMin= 4 ErrMin= 4.79D-03 + ErrMax= 4.79D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-04 BMatP= 4.55D-03 + IDIUse=3 WtCom= 9.52D-01 WtEn= 4.79D-02 + Coeff-Com: -0.314D+00 0.573D+00 0.122D+00 0.619D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.299D+00 0.546D+00 0.116D+00 0.637D+00 + Gap= 0.158 Goal= None Shift= 0.000 + RMSDP=5.65D-04 MaxDP=7.92D-03 DE=-7.17D-03 OVMax= 1.20D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -54.9641835627829 Delta-E= -0.000559819727 Rises=F Damp=F + DIIS: error= 3.08D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -54.9641835627829 IErMin= 5 ErrMin= 3.08D-03 + ErrMax= 3.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-04 BMatP= 3.89D-04 + IDIUse=3 WtCom= 9.69D-01 WtEn= 3.08D-02 + Coeff-Com: 0.392D-01-0.735D-01-0.124D+00-0.833D+00 0.199D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.380D-01-0.712D-01-0.121D+00-0.807D+00 0.196D+01 + Gap= 0.156 Goal= None Shift= 0.000 + RMSDP=8.42D-04 MaxDP=1.22D-02 DE=-5.60D-04 OVMax= 1.95D-02 + + Cycle 6 Pass 1 IDiag 1: + E= -54.9644623042836 Delta-E= -0.000278741501 Rises=F Damp=F + DIIS: error= 4.45D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -54.9644623042836 IErMin= 6 ErrMin= 4.45D-04 + ErrMax= 4.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-06 BMatP= 1.29D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.45D-03 + Coeff-Com: 0.369D-01-0.696D-01 0.164D-01 0.141D+00-0.312D+00 0.119D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.367D-01-0.693D-01 0.164D-01 0.140D+00-0.310D+00 0.119D+01 + Gap= 0.156 Goal= None Shift= 0.000 + RMSDP=7.70D-05 MaxDP=1.11D-03 DE=-2.79D-04 OVMax= 9.54D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -54.9644679150611 Delta-E= -0.000005610778 Rises=F Damp=F + DIIS: error= 3.24D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -54.9644679150611 IErMin= 7 ErrMin= 3.24D-04 + ErrMax= 3.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-06 BMatP= 5.47D-06 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.24D-03 + Coeff-Com: 0.110D-01-0.211D-01 0.492D-02 0.544D-01-0.512D-01 0.120D+00 + Coeff-Com: 0.882D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: 0.110D-01-0.211D-01 0.491D-02 0.543D-01-0.510D-01 0.120D+00 + Coeff: 0.882D+00 + Gap= 0.156 Goal= None Shift= 0.000 + RMSDP=6.31D-05 MaxDP=1.03D-03 DE=-5.61D-06 OVMax= 1.40D-03 + + Cycle 8 Pass 1 IDiag 1: + E= -54.9644713128739 Delta-E= -0.000003397813 Rises=F Damp=F + DIIS: error= 1.00D-04 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -54.9644713128739 IErMin= 8 ErrMin= 1.00D-04 + ErrMax= 1.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-07 BMatP= 1.85D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.00D-03 + Coeff-Com: -0.132D-02 0.248D-02-0.352D-02-0.221D-01 0.620D-01-0.141D+00 + Coeff-Com: -0.182D+00 0.129D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.132D-02 0.248D-02-0.352D-02-0.221D-01 0.620D-01-0.141D+00 + Coeff: -0.182D+00 0.129D+01 + Gap= 0.156 Goal= None Shift= 0.000 + RMSDP=2.64D-05 MaxDP=3.83D-04 DE=-3.40D-06 OVMax= 6.04D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -54.9644716103125 Delta-E= -0.000000297439 Rises=F Damp=F + DIIS: error= 1.07D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -54.9644716103125 IErMin= 9 ErrMin= 1.07D-05 + ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-09 BMatP= 1.53D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.632D-04 0.131D-03 0.650D-04 0.204D-02-0.817D-02 0.172D-01 + Coeff-Com: -0.284D-01-0.235D-01 0.104D+01 + Coeff: -0.632D-04 0.131D-03 0.650D-04 0.204D-02-0.817D-02 0.172D-01 + Coeff: -0.284D-01-0.235D-01 0.104D+01 + Gap= 0.156 Goal= None Shift= 0.000 + RMSDP=2.14D-06 MaxDP=2.78D-05 DE=-2.97D-07 OVMax= 4.90D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -54.9644716131439 Delta-E= -0.000000002831 Rises=F Damp=F + DIIS: error= 6.66D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -54.9644716131439 IErMin=10 ErrMin= 6.66D-07 + ErrMax= 6.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.34D-12 BMatP= 1.54D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.234D-05 0.555D-05-0.514D-04-0.661D-03 0.172D-02-0.314D-02 + Coeff-Com: 0.354D-02 0.253D-02-0.183D+00 0.118D+01 + Coeff: -0.234D-05 0.555D-05-0.514D-04-0.661D-03 0.172D-02-0.314D-02 + Coeff: 0.354D-02 0.253D-02-0.183D+00 0.118D+01 + Gap= 0.156 Goal= None Shift= 0.000 + RMSDP=2.07D-07 MaxDP=3.01D-06 DE=-2.83D-09 OVMax= 4.22D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -54.9644716131616 Delta-E= -0.000000000018 Rises=F Damp=F + DIIS: error= 3.60D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -54.9644716131616 IErMin=11 ErrMin= 3.60D-08 + ErrMax= 3.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-14 BMatP= 8.34D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.370D-05-0.796D-05 0.116D-04 0.583D-04-0.229D-04-0.214D-04 + Coeff-Com: 0.830D-03-0.104D-02-0.217D-01-0.749D-01 0.110D+01 + Coeff: 0.370D-05-0.796D-05 0.116D-04 0.583D-04-0.229D-04-0.214D-04 + Coeff: 0.830D-03-0.104D-02-0.217D-01-0.749D-01 0.110D+01 + Gap= 0.156 Goal= None Shift= 0.000 + RMSDP=1.64D-08 MaxDP=1.36D-07 DE=-1.77D-11 OVMax= 2.44D-07 + + Cycle 12 Pass 1 IDiag 1: + E= -54.9644716131617 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 2.80D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -54.9644716131617 IErMin=12 ErrMin= 2.80D-08 + ErrMax= 2.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-14 BMatP= 5.71D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.802D-06-0.142D-05 0.396D-06 0.142D-04-0.538D-04 0.121D-03 + Coeff-Com: -0.169D-03-0.202D-03 0.108D-01-0.423D-01-0.880D-01 0.112D+01 + Coeff: 0.802D-06-0.142D-05 0.396D-06 0.142D-04-0.538D-04 0.121D-03 + Coeff: -0.169D-03-0.202D-03 0.108D-01-0.423D-01-0.880D-01 0.112D+01 + Gap= 0.156 Goal= None Shift= 0.000 + RMSDP=4.33D-09 MaxDP=4.10D-08 DE=-1.28D-13 OVMax= 8.95D-08 + + SCF Done: E(ROHF) = -54.9644716132 A.U. after 12 cycles + NFock= 12 Conv=0.43D-08 -V/T= 2.0016 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 5.487454106446D+01 PE=-1.363932754528D+02 EE= 2.300862846554D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Thu Apr 4 19:14:14 2019, MaxMem= 13421772800 cpu: 9.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 2.97D-02 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 9.07D-05 + Largest core mixing into a valence orbital is 2.33D-05 + Largest valence mixing into a core orbital is 1.48D-04 + Largest core mixing into a valence orbital is 6.36D-05 + Range of M.O.s used for correlation: 2 32 + NBasis= 32 NAE= 5 NBE= 3 NFC= 1 NFV= 0 + NROrb= 31 NOA= 4 NOB= 2 NVA= 27 NVB= 29 + Singles contribution to E2= -0.4395077383D-02 + Leave Link 801 at Thu Apr 4 19:14:14 2019, MaxMem= 13421772800 cpu: 4.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 4 LenV= 13421588236 + LASXX= 13853 LTotXX= 13853 LenRXX= 13853 + LTotAB= 15942 MaxLAS= 73780 LenRXY= 73780 + NonZer= 79360 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 808529 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 2 LenV= 13421588236 + LASXX= 7618 LTotXX= 7618 LenRXX= 36890 + LTotAB= 6712 MaxLAS= 36890 LenRXY= 6712 + NonZer= 39680 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 764498 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7532811177D-02 E2= -0.2408230177D-01 + alpha-beta T2 = 0.2686562914D-01 E2= -0.8647303996D-01 + beta-beta T2 = 0.9637167976D-03 E2= -0.3039000308D-02 + ANorm= 0.1018749612D+01 + E2 = -0.1179894194D+00 EUMP2 = -0.55082461032589D+02 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.54964471613D+02 E(PMP2)= -0.55082461033D+02 + Leave Link 804 at Thu Apr 4 19:14:14 2019, MaxMem= 13421772800 cpu: 3.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=963130. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + MP4(R+Q)= 0.19697550D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.4868819D-02 conv= 1.00D-05. + RLE energy= -0.1159671822 + E3= -0.17650224D-01 EROMP3= -0.55100111257D+02 + E4(SDQ)= -0.23922013D-02 ROMP4(SDQ)= -0.55102503458D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.11592890 E(Corr)= -55.080400514 + NORM(A)= 0.10179758D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.1961731D-01 conv= 1.00D-05. + RLE energy= -0.1188492071 + DE(Corr)= -0.13324868 E(CORR)= -55.097720290 Delta=-1.73D-02 + NORM(A)= 0.10189465D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.0555585D-01 conv= 1.00D-05. + RLE energy= -0.1241873241 + DE(Corr)= -0.13385827 E(CORR)= -55.098329886 Delta=-6.10D-04 + NORM(A)= 0.10210636D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 7.7457138D-02 conv= 1.00D-05. + RLE energy= -0.1614020187 + DE(Corr)= -0.13514725 E(CORR)= -55.099618867 Delta=-1.29D-03 + NORM(A)= 0.10426766D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.2214053D-01 conv= 1.00D-05. + RLE energy= -0.1406214937 + DE(Corr)= -0.14378835 E(CORR)= -55.108259959 Delta=-8.64D-03 + NORM(A)= 0.10292006D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.0509304D-02 conv= 1.00D-05. + RLE energy= -0.1386473892 + DE(Corr)= -0.13906559 E(CORR)= -55.103537202 Delta= 4.72D-03 + NORM(A)= 0.10281701D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 6.6252403D-04 conv= 1.00D-05. + RLE energy= -0.1386324333 + DE(Corr)= -0.13863380 E(CORR)= -55.103105416 Delta= 4.32D-04 + NORM(A)= 0.10281641D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 2.6433916D-04 conv= 1.00D-05. + RLE energy= -0.1386247298 + DE(Corr)= -0.13863053 E(CORR)= -55.103102140 Delta= 3.28D-06 + NORM(A)= 0.10281566D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.0605876D-04 conv= 1.00D-05. + RLE energy= -0.1386283056 + DE(Corr)= -0.13862729 E(CORR)= -55.103098902 Delta= 3.24D-06 + NORM(A)= 0.10281587D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 4.9798788D-05 conv= 1.00D-05. + RLE energy= -0.1386284664 + DE(Corr)= -0.13862834 E(CORR)= -55.103099955 Delta=-1.05D-06 + NORM(A)= 0.10281588D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.8997507D-05 conv= 1.00D-05. + RLE energy= -0.1386286125 + DE(Corr)= -0.13862848 E(CORR)= -55.103100092 Delta=-1.37D-07 + NORM(A)= 0.10281593D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 6.5476403D-06 conv= 1.00D-05. + RLE energy= -0.1386286316 + DE(Corr)= -0.13862862 E(CORR)= -55.103100234 Delta=-1.42D-07 + NORM(A)= 0.10281593D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 2.7295600D-06 conv= 1.00D-05. + RLE energy= -0.1386286521 + DE(Corr)= -0.13862864 E(CORR)= -55.103100258 Delta=-2.42D-08 + NORM(A)= 0.10281593D+01 + CI/CC converged in 13 iterations to DelEn=-2.42D-08 Conv= 1.00D-07 ErrA1= 2.73D-06 Conv= 1.00D-05 + Largest amplitude= 3.43D-02 + Time for triples= 321.47 seconds. + T4(CCSD)= -0.26276925D-02 + T5(CCSD)= 0.74552519D-04 + CCSD(T)= -0.55105653398D+02 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 19:14:34 2019, MaxMem= 13421772800 cpu: 449.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) + (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) + The electronic state is 3-SG. + Alpha occ. eigenvalues -- -15.64882 -1.15907 -0.58744 -0.53745 -0.53745 + Alpha virt. eigenvalues -- 0.03582 0.15527 0.15527 0.15946 0.19877 + Alpha virt. eigenvalues -- 0.28721 0.37346 0.37346 0.58486 0.65421 + Alpha virt. eigenvalues -- 0.65421 0.69651 0.81710 0.81710 1.09245 + Alpha virt. eigenvalues -- 1.11481 1.11481 1.30274 1.85812 1.85812 + Alpha virt. eigenvalues -- 2.09922 2.31886 2.40117 2.40117 2.64849 + Alpha virt. eigenvalues -- 2.64849 3.25040 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -15.64882 -1.15907 -0.58744 -0.53745 -0.53745 + 1 1 N 1S 0.99763 -0.20032 -0.08483 0.00000 0.00000 + 2 2S 0.01590 0.44354 0.19713 0.00000 0.00000 + 3 3S -0.00987 0.42709 0.35033 0.00000 0.00000 + 4 4S -0.00286 0.00933 0.09229 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.65806 + 6 5PY 0.00000 0.00000 0.00000 0.65806 0.00000 + 7 5PZ -0.00207 -0.11433 0.48337 0.00000 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.45480 + 9 6PY 0.00000 0.00000 0.00000 0.45480 0.00000 + 10 6PZ 0.00297 -0.01887 0.27192 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.04548 + 12 7PY 0.00000 0.00000 0.00000 0.04548 0.00000 + 13 7PZ 0.00109 -0.00265 0.02081 0.00000 0.00000 + 14 8D 0 0.00058 0.01176 -0.02590 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01667 + 16 8D-1 0.00000 0.00000 0.00000 -0.01667 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00057 -0.01490 -0.00239 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.02344 + 21 9D-1 0.00000 0.00000 0.00000 -0.02344 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00028 0.27520 -0.34487 0.00000 0.00000 + 25 2S 0.00754 0.01425 -0.15400 0.00000 0.00000 + 26 3S 0.00066 0.00319 -0.01740 0.00000 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.01814 + 28 4PY 0.00000 0.00000 0.00000 0.01814 0.00000 + 29 4PZ -0.00084 0.04014 -0.02469 0.00000 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00019 + 31 5PY 0.00000 0.00000 0.00000 0.00019 0.00000 + 32 5PZ 0.00311 -0.00940 -0.00151 0.00000 0.00000 + 6 7 8 9 10 + V V V V V + Eigenvalues -- 0.03582 0.15527 0.15527 0.15946 0.19877 + 1 1 N 1S 0.02588 0.02042 0.00000 0.00000 0.06297 + 2 2S -0.05326 0.02456 0.00000 0.00000 -0.18660 + 3 3S -0.26598 -0.54123 0.00000 0.00000 0.09609 + 4 4S -1.56788 -1.68505 0.00000 0.00000 4.27437 + 5 5PX 0.00000 0.00000 0.00000 -0.15334 0.00000 + 6 5PY 0.00000 0.00000 -0.15334 0.00000 0.00000 + 7 5PZ 0.05501 -0.14837 0.00000 0.00000 0.11021 + 8 6PX 0.00000 0.00000 0.00000 -0.30537 0.00000 + 9 6PY 0.00000 0.00000 -0.30537 0.00000 0.00000 + 10 6PZ 0.19298 -0.01720 0.00000 0.00000 -0.46918 + 11 7PX 0.00000 0.00000 0.00000 1.25852 0.00000 + 12 7PY 0.00000 0.00000 1.25852 0.00000 0.00000 + 13 7PZ 0.43855 1.80853 0.00000 0.00000 -0.83946 + 14 8D 0 -0.00093 0.01972 0.00000 0.00000 0.00871 + 15 8D+1 0.00000 0.00000 0.00000 0.01849 0.00000 + 16 8D-1 0.00000 0.00000 0.01849 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.03241 -0.10918 0.00000 0.00000 0.08793 + 20 9D+1 0.00000 0.00000 0.00000 -0.08107 0.00000 + 21 9D-1 0.00000 0.00000 -0.08107 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.01286 0.06912 0.00000 0.00000 -0.00555 + 25 2S 0.68468 1.61583 0.00000 0.00000 -2.03905 + 26 3S 1.96070 0.93878 0.00000 0.00000 -2.13276 + 27 4PX 0.00000 0.00000 0.00000 0.00841 0.00000 + 28 4PY 0.00000 0.00000 0.00841 0.00000 0.00000 + 29 4PZ -0.00510 0.02643 0.00000 0.00000 -0.04323 + 30 5PX 0.00000 0.00000 0.00000 -0.24874 0.00000 + 31 5PY 0.00000 0.00000 -0.24874 0.00000 0.00000 + 32 5PZ 0.20759 0.29775 0.00000 0.00000 -0.97508 + 11 12 13 14 15 + V V V V V + Eigenvalues -- 0.28721 0.37346 0.37346 0.58486 0.65421 + 1 1 N 1S -0.00503 0.00000 0.00000 0.10814 0.00000 + 2 2S 0.03085 0.00000 0.00000 0.03355 0.00000 + 3 3S -0.13605 0.00000 0.00000 -3.90934 0.00000 + 4 4S 2.53414 0.00000 0.00000 -4.94479 0.00000 + 5 5PX 0.00000 0.00000 -0.09507 0.00000 0.00000 + 6 5PY 0.00000 -0.09507 0.00000 0.00000 0.00000 + 7 5PZ -0.24081 0.00000 0.00000 0.22097 0.00000 + 8 6PX 0.00000 0.00000 -0.59365 0.00000 0.00000 + 9 6PY 0.00000 -0.59365 0.00000 0.00000 0.00000 + 10 6PZ -0.63834 0.00000 0.00000 1.64443 0.00000 + 11 7PX 0.00000 0.00000 -0.61010 0.00000 0.00000 + 12 7PY 0.00000 -0.61010 0.00000 0.00000 0.00000 + 13 7PZ -1.16813 0.00000 0.00000 1.41679 0.00000 + 14 8D 0 -0.00936 0.00000 0.00000 -0.02624 0.00000 + 15 8D+1 0.00000 0.00000 -0.04033 0.00000 0.00000 + 16 8D-1 0.00000 -0.04033 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.03320 + 19 9D 0 0.09475 0.00000 0.00000 -0.15448 0.00000 + 20 9D+1 0.00000 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0.00000 0.00000 0.00000 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00428 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S -0.00241 0.03239 -0.00309 -0.02261 0.00000 + 25 2S 0.00262 -0.01913 -0.06575 -0.02205 0.00000 + 26 3S 0.00011 -0.00089 -0.00441 -0.00265 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00227 + 28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 4PZ -0.00126 0.01077 0.00542 -0.00031 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00003 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00113 -0.00447 -0.00571 -0.00016 0.00000 + 6 7 8 9 10 + 6 5PY 0.43305 + 7 5PZ 0.00000 0.49345 + 8 6PX 0.00000 0.00000 0.20684 + 9 6PY 0.15627 0.00000 0.00000 0.20684 + 10 6PZ 0.00000 0.13951 0.00000 0.00000 0.14861 + 11 7PX 0.00000 0.00000 0.01208 0.00000 0.00000 + 12 7PY 0.00428 0.00000 0.00000 0.01208 0.00000 + 13 7PZ 0.00000 0.00296 0.00000 0.00000 0.00667 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.12440 0.00000 0.00000 0.12000 + 25 2S 0.00000 0.02196 0.00000 0.00000 0.03856 + 26 3S 0.00000 0.00037 0.00000 0.00000 0.00100 + 27 4PX 0.00000 0.00000 0.00280 0.00000 0.00000 + 28 4PY 0.00227 0.00000 0.00000 0.00280 0.00000 + 29 4PZ 0.00000 0.01336 0.00000 0.00000 0.00157 + 30 5PX 0.00000 0.00000 0.00006 0.00000 0.00000 + 31 5PY 0.00003 0.00000 0.00000 0.00006 0.00000 + 32 5PZ 0.00000 0.00001 0.00000 0.00000 -0.00010 + 11 12 13 14 15 + 11 7PX 0.00207 + 12 7PY 0.00000 0.00207 + 13 7PZ 0.00000 0.00000 0.00088 + 14 8D 0 0.00000 0.00000 0.00000 0.00162 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00028 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 -0.00012 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00020 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 0.00494 0.00751 0.00000 + 25 2S 0.00000 0.00000 0.00319 0.00038 0.00000 + 26 3S 0.00000 0.00000 0.00021 0.00000 0.00000 + 27 4PX 0.00013 0.00000 0.00000 0.00000 0.00011 + 28 4PY 0.00000 0.00013 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 -0.00012 0.00048 0.00000 + 30 5PX 0.00001 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00001 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 16 17 18 19 20 + 16 8D-1 0.00028 + 17 8D+2 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00046 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00055 + 21 9D-1 0.00020 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 0.00000 -0.00302 0.00000 + 25 2S 0.00000 0.00000 0.00000 0.00005 0.00000 + 26 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00021 + 28 4PY 0.00011 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 0.00000 0.00019 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 -0.00010 0.00000 + 21 22 23 24 25 + 21 9D-1 0.00055 + 22 9D+2 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00000 0.00000 0.00000 0.38934 + 25 2S 0.00000 0.00000 0.00000 0.07812 0.04795 + 26 3S 0.00000 0.00000 0.00000 0.00418 0.00386 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 4PY 0.00021 0.00000 0.00000 0.00000 0.00000 + 29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3S 0.00063 + 27 4PX 0.00000 0.00033 + 28 4PY 0.00000 0.00000 0.00033 + 29 4PZ 0.00000 0.00000 0.00000 0.00444 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 -0.00032 0.00000 + 31 32 + 31 5PY 0.00000 + 32 5PZ 0.00000 0.00020 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 N 1S 1.99928 0.99964 0.99964 0.00000 + 2 2S 0.88027 0.44014 0.44014 0.00000 + 3 3S 0.95634 0.47817 0.47817 0.00000 + 4 4S 0.03954 0.01977 0.01977 0.00000 + 5 5PX 0.59590 0.59590 0.00000 0.59590 + 6 5PY 0.59590 0.59590 0.00000 0.59590 + 7 5PZ 0.79602 0.39801 0.39801 0.00000 + 8 6PX 0.37805 0.37805 0.00000 0.37805 + 9 6PY 0.37805 0.37805 0.00000 0.37805 + 10 6PZ 0.45583 0.22791 0.22791 0.00000 + 11 7PX 0.01856 0.01856 0.00000 0.01856 + 12 7PY 0.01856 0.01856 0.00000 0.01856 + 13 7PZ 0.01874 0.00937 0.00937 0.00000 + 14 8D 0 0.00988 0.00494 0.00494 0.00000 + 15 8D+1 0.00059 0.00059 0.00000 0.00059 + 16 8D-1 0.00059 0.00059 0.00000 0.00059 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00254 -0.00127 -0.00127 0.00000 + 20 9D+1 0.00096 0.00096 0.00000 0.00096 + 21 9D-1 0.00096 0.00096 0.00000 0.00096 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.72975 0.36488 0.36488 0.00000 + 25 2S 0.08977 0.04488 0.04488 0.00000 + 26 3S 0.00241 0.00121 0.00121 0.00000 + 27 4PX 0.00585 0.00585 0.00000 0.00585 + 28 4PY 0.00585 0.00585 0.00000 0.00585 + 29 4PZ 0.03423 0.01711 0.01711 0.00000 + 30 5PX 0.00010 0.00010 0.00000 0.00010 + 31 5PY 0.00010 0.00010 0.00000 0.00010 + 32 5PZ -0.00951 -0.00476 -0.00476 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 N 6.897847 0.243622 + 2 H 0.243622 0.614909 + Atomic-Atomic Spin Densities. + 1 2 + 1 N 1.976891 0.011222 + 2 H 0.011222 0.000664 + Mulliken charges and spin densities: + 1 2 + 1 N -0.141469 1.988113 + 2 H 0.141469 0.011887 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 N 0.000000 2.000000 + Electronic spatial extent (au): = 17.1923 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.6181 Tot= 1.6181 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -6.3264 YY= -6.3264 ZZ= -5.8843 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.1474 YY= -0.1474 ZZ= 0.2947 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -2.2990 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.3641 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.3641 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -5.7879 YYYY= -5.7879 ZZZZ= -9.2125 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -1.9293 XXZZ= -2.7225 YYZZ= -2.7225 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 3.545634309682D+00 E-N=-1.363932751399D+02 KE= 5.487454106446D+01 + Symmetry A1 KE= 5.129484481669D+01 + Symmetry A2 KE=-1.594723030102D-52 + Symmetry B1 KE= 1.789848123886D+00 + Symmetry B2 KE= 1.789848123886D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -15.648816 22.145592 + 2 O -1.159074 1.941467 + 3 O -0.587445 1.560364 + 4 O -0.537452 1.789848 + 5 O -0.537452 1.789848 + 6 V 0.035821 0.094583 + 7 V 0.155272 0.260253 + 8 V 0.155272 0.260319 + 9 V 0.159457 0.260319 + 10 V 0.198769 0.476451 + 11 V 0.287206 0.628325 + 12 V 0.373460 0.490322 + 13 V 0.373460 0.490322 + 14 V 0.584863 1.097564 + 15 V 0.654209 0.791523 + 16 V 0.654209 0.791523 + 17 V 0.696510 1.122963 + 18 V 0.817097 1.023749 + 19 V 0.817097 1.023749 + 20 V 1.092447 2.452121 + 21 V 1.114811 2.845196 + 22 V 1.114811 2.845196 + 23 V 1.302743 2.541166 + 24 V 1.858119 2.289021 + 25 V 1.858119 2.289021 + 26 V 2.099217 3.116902 + 27 V 2.318856 3.768831 + 28 V 2.401172 3.292411 + 29 V 2.401172 3.292411 + 30 V 2.648491 3.487242 + 31 V 2.648491 3.487242 + 32 V 3.250403 4.580028 + Total kinetic energy from orbitals= 5.845423731224D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 N(14) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 1.116723 1.116723 -2.233446 + 2 Atom -0.104771 -0.104771 0.209542 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -2.2334 -86.139 -30.737 -28.733 0.0000 0.0000 1.0000 + 1 N(14) Bbb 1.1167 43.070 15.368 14.366 1.0000 0.0000 0.0000 + Bcc 1.1167 43.070 15.368 14.366 0.0000 1.0000 0.0000 + + Baa -0.1048 -55.901 -19.947 -18.647 1.0000 0.0000 0.0000 + 2 H(1) Bbb -0.1048 -55.901 -19.947 -18.647 0.0000 1.0000 0.0000 + Bcc 0.2095 111.802 39.894 37.293 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 19:14:34 2019, MaxMem= 13421772800 cpu: 6.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\H1N1(3)\LOOS\04-Apr-2 + 019\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,3\N\H,1,1.0447 + 328\\Version=ES64L-G09RevD.01\State=3-SG\HF=-54.9644716\MP2=-55.082461 + \MP3=-55.1001113\PUHF=-54.9644716\PMP2-0=-55.082461\MP4SDQ=-55.1025035 + \CCSD=-55.1031003\CCSD(T)=-55.1056534\RMSD=4.325e-09\PG=C*V [C*(H1N1)] + \\@ + + + THE 2ND LAW OF THERMODYNAMICS HAS THE SAME + DEGREE OF TRUTH AS THE STATEMENT THAT IF YOU THROW + A TUMBLERFULL OF WATER INTO THE SEA, YOU CANNOT GET + THE SAME TUMBLERFULL OF WATER OUT AGAIN. + - J.C. MAXWELL, LETTER TO LORD RAYLEIGH, DECEMBER 6,1870 + Job cpu time: 0 days 0 hours 8 minutes 8.8 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 19:14:34 2019. diff --git a/G09/Large_core/Molecules/avdz/NH2.out b/G09/Large_core/Molecules/avdz/NH2.out new file mode 100644 index 0000000..9077801 --- /dev/null +++ b/G09/Large_core/Molecules/avdz/NH2.out @@ -0,0 +1,1824 @@ + Entering Gaussian System, Link 0=g09 + Input=NH2.inp + Output=NH2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-109529.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 109530. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 19:14:34 2019, MaxMem= 13421772800 cpu: 1.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + N + H 1 RBH + H 1 RBH 2 HBH + Variables: + RBH 1.03128 + HBH 101.91771 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 14 1 1 + AtmWgt= 14.0030740 1.0078250 1.0078250 + NucSpn= 2 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 2.0440000 0.0000000 0.0000000 + NMagM= 0.4037610 2.7928460 2.7928460 + AtZNuc= 7.0000000 1.0000000 1.0000000 + Leave Link 101 at Thu Apr 4 19:14:34 2019, MaxMem= 13421772800 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.031285 + 3 1 0 1.009056 0.000000 -0.212967 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 N 0.000000 + 2 H 1.031285 0.000000 + 3 H 1.031285 1.601985 0.000000 + Stoichiometry H2N(2) + Framework group C2V[C2(N),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.144352 + 2 1 0 0.000000 0.800992 -0.505232 + 3 1 0 0.000000 -0.800992 -0.505232 + --------------------------------------------------------------------- + Rotational constants (GHZ): 679.7294715 390.7915833 248.1338925 + Leave Link 202 at Thu Apr 4 19:14:35 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 39 were deleted. + AO basis set (Overlap normalization): + Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.272785701268 + 0.9046000000D+04 0.7017087426D-03 + 0.1357000000D+04 0.5402998803D-02 + 0.3093000000D+03 0.2747295103D-01 + 0.8773000000D+02 0.1035145797D+00 + 0.2856000000D+02 0.2795865786D+00 + 0.1021000000D+02 0.4513172405D+00 + 0.3838000000D+01 0.2806268749D+00 + Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.272785701268 + 0.9046000000D+04 0.7774467966D-05 + 0.3093000000D+03 0.3007420716D-03 + 0.8773000000D+02 -0.2800165487D-02 + 0.2856000000D+02 -0.9897085049D-02 + 0.1021000000D+02 -0.1143311135D+00 + 0.3838000000D+01 -0.1181623826D+00 + 0.7466000000D+00 0.1097868854D+01 + Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.272785701268 + 0.2248000000D+00 0.1000000000D+01 + Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.272785701268 + 0.6124000000D-01 0.1000000000D+01 + Atom N1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.272785701268 + 0.1355000000D+02 0.5890567677D-01 + 0.2917000000D+01 0.3204611067D+00 + 0.7973000000D+00 0.7530420618D+00 + Atom N1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.272785701268 + 0.2185000000D+00 0.1000000000D+01 + Atom N1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.272785701268 + 0.5611000000D-01 0.1000000000D+01 + Atom N1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.272785701268 + 0.8170000000D+00 0.1000000000D+01 + Atom N1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.272785701268 + 0.2300000000D+00 0.1000000000D+01 + Atom H2 Shell 10 S 3 bf 24 - 24 0.000000000000 1.513656383558 -0.954749954440 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 11 S 1 bf 25 - 25 0.000000000000 1.513656383558 -0.954749954440 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 12 S 1 bf 26 - 26 0.000000000000 1.513656383558 -0.954749954440 + 0.2974000000D-01 0.1000000000D+01 + Atom H2 Shell 13 P 1 bf 27 - 29 0.000000000000 1.513656383558 -0.954749954440 + 0.7270000000D+00 0.1000000000D+01 + Atom H2 Shell 14 P 1 bf 30 - 32 0.000000000000 1.513656383558 -0.954749954440 + 0.1410000000D+00 0.1000000000D+01 + Atom H3 Shell 15 S 3 bf 33 - 33 0.000000000000 -1.513656383558 -0.954749954440 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 16 S 1 bf 34 - 34 0.000000000000 -1.513656383558 -0.954749954440 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 17 S 1 bf 35 - 35 0.000000000000 -1.513656383558 -0.954749954440 + 0.2974000000D-01 0.1000000000D+01 + Atom H3 Shell 18 P 1 bf 36 - 38 0.000000000000 -1.513656383558 -0.954749954440 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 19 P 1 bf 39 - 41 0.000000000000 -1.513656383558 -0.954749954440 + 0.1410000000D+00 0.1000000000D+01 + There are 20 symmetry adapted cartesian basis functions of A1 symmetry. + There are 4 symmetry adapted cartesian basis functions of A2 symmetry. + There are 7 symmetry adapted cartesian basis functions of B1 symmetry. + There are 12 symmetry adapted cartesian basis functions of B2 symmetry. + There are 18 symmetry adapted basis functions of A1 symmetry. + There are 4 symmetry adapted basis functions of A2 symmetry. + There are 7 symmetry adapted basis functions of B1 symmetry. + There are 12 symmetry adapted basis functions of B2 symmetry. + 41 basis functions, 65 primitive gaussians, 43 cartesian basis functions + 5 alpha electrons 4 beta electrons + nuclear repulsion energy 7.5140656681 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 19:14:35 2019, MaxMem= 13421772800 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 41 RedAO= T EigKep= 2.58D-03 NBF= 18 4 7 12 + NBsUse= 41 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 7 12 + Leave Link 302 at Thu Apr 4 19:14:35 2019, MaxMem= 13421772800 cpu: 3.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 19:14:35 2019, MaxMem= 13421772800 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.97D-02 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -55.5703716153633 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (A2) + (B1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (A1) + (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) + (A1) (B1) (A2) (A1) (A1) (B2) + The electronic state of the initial guess is 2-B1. + Leave Link 401 at Thu Apr 4 19:14:35 2019, MaxMem= 13421772800 cpu: 3.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1236311. + IVT= 25563 IEndB= 25563 NGot= 13421772800 MDV= 13421546991 + LenX= 13421546991 LenY= 13421544701 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -55.5421171150938 + DIIS: error= 2.47D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -55.5421171150938 IErMin= 1 ErrMin= 2.47D-02 + ErrMax= 2.47D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-02 BMatP= 4.31D-02 + IDIUse=3 WtCom= 7.53D-01 WtEn= 2.47D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.151 Goal= None Shift= 0.000 + GapD= 0.151 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=4.53D-03 MaxDP=7.43D-02 OVMax= 7.57D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -55.5561702521109 Delta-E= -0.014053137017 Rises=F Damp=T + DIIS: error= 1.13D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -55.5561702521109 IErMin= 2 ErrMin= 1.13D-02 + ErrMax= 1.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.65D-03 BMatP= 4.31D-02 + IDIUse=3 WtCom= 8.87D-01 WtEn= 1.13D-01 + Coeff-Com: -0.396D+00 0.140D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.352D+00 0.135D+01 + Gap= 0.159 Goal= None Shift= 0.000 + RMSDP=2.55D-03 MaxDP=4.63D-02 DE=-1.41D-02 OVMax= 1.08D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -55.5690669620358 Delta-E= -0.012896709925 Rises=F Damp=F + DIIS: error= 8.75D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -55.5690669620358 IErMin= 3 ErrMin= 8.75D-03 + ErrMax= 8.75D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-04 BMatP= 7.65D-03 + IDIUse=3 WtCom= 9.12D-01 WtEn= 8.75D-02 + Coeff-Com: -0.173D+00 0.315D+00 0.858D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.158D+00 0.288D+00 0.871D+00 + Gap= 0.150 Goal= None Shift= 0.000 + RMSDP=1.52D-03 MaxDP=4.56D-02 DE=-1.29D-02 OVMax= 5.52D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -55.5701286431242 Delta-E= -0.001061681088 Rises=F Damp=F + DIIS: error= 1.86D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -55.5701286431242 IErMin= 4 ErrMin= 1.86D-03 + ErrMax= 1.86D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.60D-05 BMatP= 7.45D-04 + IDIUse=3 WtCom= 9.81D-01 WtEn= 1.86D-02 + Coeff-Com: -0.227D-01 0.202D-01 0.261D+00 0.742D+00 + Coeff-En: 0.000D+00 0.000D+00 0.108D+00 0.892D+00 + Coeff: -0.223D-01 0.198D-01 0.258D+00 0.745D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=4.85D-04 MaxDP=1.44D-02 DE=-1.06D-03 OVMax= 1.50D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -55.5702421906976 Delta-E= -0.000113547573 Rises=F Damp=F + DIIS: error= 2.85D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -55.5702421906976 IErMin= 5 ErrMin= 2.85D-04 + ErrMax= 2.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-06 BMatP= 6.60D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.85D-03 + Coeff-Com: 0.617D-02-0.109D-01-0.405D-01-0.504D-01 0.110D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.615D-02-0.108D-01-0.404D-01-0.503D-01 0.110D+01 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=8.03D-05 MaxDP=1.39D-03 DE=-1.14D-04 OVMax= 1.33D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -55.5702458786746 Delta-E= -0.000003687977 Rises=F Damp=F + DIIS: error= 7.54D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -55.5702458786746 IErMin= 6 ErrMin= 7.54D-05 + ErrMax= 7.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-07 BMatP= 1.59D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.164D-02-0.197D-02-0.182D-01-0.658D-01 0.351D-02 0.108D+01 + Coeff: 0.164D-02-0.197D-02-0.182D-01-0.658D-01 0.351D-02 0.108D+01 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=2.61D-05 MaxDP=4.22D-04 DE=-3.69D-06 OVMax= 4.64D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -55.5702462908824 Delta-E= -0.000000412208 Rises=F Damp=F + DIIS: error= 1.31D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -55.5702462908824 IErMin= 7 ErrMin= 1.31D-05 + ErrMax= 1.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-09 BMatP= 1.45D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.236D-03-0.655D-03 0.289D-02 0.162D-01-0.241D-01-0.249D+00 + Coeff-Com: 0.125D+01 + Coeff: 0.236D-03-0.655D-03 0.289D-02 0.162D-01-0.241D-01-0.249D+00 + Coeff: 0.125D+01 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=4.34D-06 MaxDP=6.88D-05 DE=-4.12D-07 OVMax= 1.16D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -55.5702463072673 Delta-E= -0.000000016385 Rises=F Damp=F + DIIS: error= 3.58D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -55.5702463072673 IErMin= 8 ErrMin= 3.58D-06 + ErrMax= 3.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-10 BMatP= 5.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.107D-04-0.155D-04 0.483D-04-0.125D-04 0.706D-02-0.316D-02 + Coeff-Com: -0.200D+00 0.120D+01 + Coeff: -0.107D-04-0.155D-04 0.483D-04-0.125D-04 0.706D-02-0.316D-02 + Coeff: -0.200D+00 0.120D+01 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=6.20D-07 MaxDP=1.29D-05 DE=-1.64D-08 OVMax= 1.74D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -55.5702463077344 Delta-E= -0.000000000467 Rises=F Damp=F + DIIS: error= 6.92D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -55.5702463077344 IErMin= 9 ErrMin= 6.92D-07 + ErrMax= 6.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.59D-12 BMatP= 1.65D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.246D-04-0.374D-04-0.150D-03-0.213D-03 0.100D-03 0.413D-02 + Coeff-Com: 0.193D-02-0.189D+00 0.118D+01 + Coeff: 0.246D-04-0.374D-04-0.150D-03-0.213D-03 0.100D-03 0.413D-02 + Coeff: 0.193D-02-0.189D+00 0.118D+01 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=1.16D-07 MaxDP=2.23D-06 DE=-4.67D-10 OVMax= 3.29D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -55.5702463077558 Delta-E= -0.000000000021 Rises=F Damp=F + DIIS: error= 1.74D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -55.5702463077558 IErMin=10 ErrMin= 1.74D-07 + ErrMax= 1.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.78D-13 BMatP= 9.59D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.448D-06 0.865D-06 0.313D-04 0.442D-04-0.394D-03-0.364D-03 + Coeff-Com: 0.118D-01-0.449D-01-0.241D+00 0.127D+01 + Coeff: -0.448D-06 0.865D-06 0.313D-04 0.442D-04-0.394D-03-0.364D-03 + Coeff: 0.118D-01-0.449D-01-0.241D+00 0.127D+01 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=3.36D-08 MaxDP=5.77D-07 DE=-2.15D-11 OVMax= 9.35D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -55.5702463077577 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 3.27D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -55.5702463077577 IErMin=11 ErrMin= 3.27D-08 + ErrMax= 3.27D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-14 BMatP= 6.78D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.185D-05 0.328D-05-0.762D-06-0.202D-04 0.780D-04 0.157D-03 + Coeff-Com: -0.371D-02 0.175D-01 0.920D-02-0.309D+00 0.129D+01 + Coeff: -0.185D-05 0.328D-05-0.762D-06-0.202D-04 0.780D-04 0.157D-03 + Coeff: -0.371D-02 0.175D-01 0.920D-02-0.309D+00 0.129D+01 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=8.66D-09 MaxDP=1.00D-07 DE=-1.90D-12 OVMax= 1.67D-07 + + SCF Done: E(ROHF) = -55.5702463078 A.U. after 11 cycles + NFock= 11 Conv=0.87D-08 -V/T= 2.0023 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 5.544167982315D+01 PE=-1.454772681383D+02 EE= 2.695127633925D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Thu Apr 4 19:14:36 2019, MaxMem= 13421772800 cpu: 9.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 2.97D-02 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 9.90D-05 + Largest core mixing into a valence orbital is 2.63D-05 + Largest valence mixing into a core orbital is 1.24D-04 + Largest core mixing into a valence orbital is 4.43D-05 + Range of M.O.s used for correlation: 2 41 + NBasis= 41 NAE= 5 NBE= 4 NFC= 1 NFV= 0 + NROrb= 40 NOA= 4 NOB= 3 NVA= 36 NVB= 37 + Singles contribution to E2= -0.2823732816D-02 + Leave Link 801 at Thu Apr 4 19:14:36 2019, MaxMem= 13421772800 cpu: 3.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 13421573507 + LASXX= 30213 LTotXX= 30213 LenRXX= 63640 + LTotAB= 33427 MaxLAS= 110560 LenRXY= 0 + NonZer= 93853 LenScr= 720896 LnRSAI= 110560 + LnScr1= 720896 LExtra= 0 Total= 1615992 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 3 LenV= 13421573507 + LASXX= 23836 LTotXX= 23836 LenRXX= 45274 + LTotAB= 21438 MaxLAS= 82920 LenRXY= 0 + NonZer= 69110 LenScr= 720896 LnRSAI= 82920 + LnScr1= 720896 LExtra= 0 Total= 1569986 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7824840118D-02 E2= -0.2416895584D-01 + alpha-beta T2 = 0.3760254331D-01 E2= -0.1206954284D+00 + beta-beta T2 = 0.3477664956D-02 E2= -0.1071331384D-01 + ANorm= 0.1024853532D+01 + E2 = -0.1584014309D+00 EUMP2 = -0.55728647738643D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.55570246308D+02 E(PMP2)= -0.55728647739D+02 + Leave Link 804 at Thu Apr 4 19:14:36 2019, MaxMem= 13421772800 cpu: 3.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1195296. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + MP4(R+Q)= 0.19173926D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.0972706D-02 conv= 1.00D-05. + RLE energy= -0.1557610412 + E3= -0.16496660D-01 EROMP3= -0.55745144399D+02 + E4(SDQ)= -0.21181284D-02 ROMP4(SDQ)= -0.55747262527D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.15571475 E(Corr)= -55.725961061 + NORM(A)= 0.10238921D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.4580339D-01 conv= 1.00D-05. + RLE energy= -0.1584151175 + DE(Corr)= -0.17191290 E(CORR)= -55.742159205 Delta=-1.62D-02 + NORM(A)= 0.10247349D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.2925149D-01 conv= 1.00D-05. + RLE energy= -0.1659498345 + DE(Corr)= -0.17255014 E(CORR)= -55.742796444 Delta=-6.37D-04 + NORM(A)= 0.10276676D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 8.0883590D-02 conv= 1.00D-05. + RLE energy= -0.1883235247 + DE(Corr)= -0.17445828 E(CORR)= -55.744704593 Delta=-1.91D-03 + NORM(A)= 0.10398620D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 7.2300393D-02 conv= 1.00D-05. + RLE energy= -0.1764020011 + DE(Corr)= -0.18035421 E(CORR)= -55.750600517 Delta=-5.90D-03 + NORM(A)= 0.10328974D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 9.0391745D-03 conv= 1.00D-05. + RLE energy= -0.1776532490 + DE(Corr)= -0.17729667 E(CORR)= -55.747542974 Delta= 3.06D-03 + NORM(A)= 0.10336307D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 8.8325210D-04 conv= 1.00D-05. + RLE energy= -0.1776360510 + DE(Corr)= -0.17763970 E(CORR)= -55.747886010 Delta=-3.43D-04 + NORM(A)= 0.10336202D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 2.7023478D-04 conv= 1.00D-05. + RLE energy= -0.1776327013 + DE(Corr)= -0.17763500 E(CORR)= -55.747881309 Delta= 4.70D-06 + NORM(A)= 0.10336156D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.1186321D-04 conv= 1.00D-05. + RLE energy= -0.1776331027 + DE(Corr)= -0.17763278 E(CORR)= -55.747879091 Delta= 2.22D-06 + NORM(A)= 0.10336155D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 5.4370406D-05 conv= 1.00D-05. + RLE energy= -0.1776334692 + DE(Corr)= -0.17763314 E(CORR)= -55.747879447 Delta=-3.56D-07 + NORM(A)= 0.10336158D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 2.1184767D-05 conv= 1.00D-05. + RLE energy= -0.1776334773 + DE(Corr)= -0.17763334 E(CORR)= -55.747879647 Delta=-2.00D-07 + NORM(A)= 0.10336160D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 9.7381844D-06 conv= 1.00D-05. + RLE energy= -0.1776334384 + DE(Corr)= -0.17763343 E(CORR)= -55.747879737 Delta=-9.05D-08 + NORM(A)= 0.10336160D+01 + CI/CC converged in 12 iterations to DelEn=-9.05D-08 Conv= 1.00D-07 ErrA1= 9.74D-06 Conv= 1.00D-05 + Largest amplitude= 2.93D-02 + Time for triples= 849.83 seconds. + T4(CCSD)= -0.41358174D-02 + T5(CCSD)= 0.12622363D-03 + CCSD(T)= -0.55751889331D+02 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 19:15:21 2019, MaxMem= 13421772800 cpu: 1027.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) + (B1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) + (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) + (A1) (B1) (A2) (A1) (A1) (B2) + The electronic state is 2-B1. + Alpha occ. eigenvalues -- -15.60661 -1.15626 -0.64236 -0.50757 -0.50420 + Alpha virt. eigenvalues -- 0.03466 0.05823 0.15391 0.15437 0.19774 + Alpha virt. eigenvalues -- 0.20505 0.28249 0.30799 0.36561 0.36917 + Alpha virt. eigenvalues -- 0.39947 0.52763 0.59440 0.61481 0.68999 + Alpha virt. eigenvalues -- 0.72240 0.79072 0.85742 0.87055 1.10481 + Alpha virt. eigenvalues -- 1.19501 1.19896 1.28503 1.81270 1.82576 + Alpha virt. eigenvalues -- 1.93838 2.05688 2.14276 2.26007 2.34773 + Alpha virt. eigenvalues -- 2.40507 2.63859 2.70161 2.81957 3.14272 + Alpha virt. eigenvalues -- 3.46725 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O + Eigenvalues -- -15.60661 -1.15626 -0.64236 -0.50757 -0.50420 + 1 1 N 1S 0.99749 -0.19555 0.00000 -0.08099 0.00000 + 2 2S 0.01681 0.42252 0.00000 0.18772 0.00000 + 3 3S -0.01057 0.34263 0.00000 0.35780 0.00000 + 4 4S -0.00409 0.00846 0.00000 0.10350 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.63428 + 6 5PY 0.00000 0.00000 0.46204 0.00000 0.00000 + 7 5PZ -0.00227 -0.10176 0.00000 0.51151 0.00000 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.46246 + 9 6PY 0.00000 0.00000 0.19708 0.00000 0.00000 + 10 6PZ 0.00229 0.00273 0.00000 0.32799 0.00000 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.05826 + 12 7PY 0.00000 0.00000 0.00097 0.00000 0.00000 + 13 7PZ 0.00075 -0.00236 0.00000 0.04405 0.00000 + 14 8D 0 0.00021 0.00430 0.00000 -0.01899 0.00000 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01958 + 16 8D-1 0.00000 0.00000 -0.03544 0.00000 0.00000 + 17 8D+2 -0.00054 -0.00596 0.00000 0.00552 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00006 -0.00485 0.00000 -0.01793 0.00000 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.02804 + 21 9D-1 0.00000 0.00000 0.01673 0.00000 0.00000 + 22 9D+2 0.00046 0.01185 0.00000 -0.00416 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00008 0.22580 0.33288 -0.18646 0.00000 + 25 2S 0.00463 0.01487 0.14119 -0.08869 0.00000 + 26 3S 0.00050 0.00143 0.01018 -0.01023 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.01889 + 28 4PY 0.00060 -0.03209 -0.01424 0.01961 0.00000 + 29 4PZ -0.00045 0.01931 0.02471 0.00393 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00304 + 31 5PY -0.00141 -0.00179 -0.01139 0.00593 0.00000 + 32 5PZ 0.00129 -0.00474 0.00537 0.00939 0.00000 + 33 3 H 1S 0.00008 0.22580 -0.33288 -0.18646 0.00000 + 34 2S 0.00463 0.01487 -0.14119 -0.08869 0.00000 + 35 3S 0.00050 0.00143 -0.01018 -0.01023 0.00000 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.01889 + 37 4PY -0.00060 0.03209 -0.01424 -0.01961 0.00000 + 38 4PZ -0.00045 0.01931 -0.02471 0.00393 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00304 + 40 5PY 0.00141 0.00179 -0.01139 -0.00593 0.00000 + 41 5PZ 0.00129 -0.00474 -0.00537 0.00939 0.00000 + 6 7 8 9 10 + (A1)--V (B2)--V (A1)--V (B1)--V (A1)--V + Eigenvalues -- 0.03466 0.05823 0.15391 0.15437 0.19774 + 1 1 N 1S -0.02967 0.00000 -0.00672 0.00000 0.06003 + 2 2S 0.05014 0.00000 -0.04956 0.00000 -0.22085 + 3 3S 0.34705 0.00000 0.47945 0.00000 0.42144 + 4 4S 1.84237 0.00000 2.91499 0.00000 4.50937 + 5 5PX 0.00000 0.00000 0.00000 -0.15797 0.00000 + 6 5PY 0.00000 -0.06823 0.00000 0.00000 0.00000 + 7 5PZ -0.05236 0.00000 0.16612 0.00000 0.06069 + 8 6PX 0.00000 0.00000 0.00000 -0.21485 0.00000 + 9 6PY 0.00000 -0.18489 0.00000 0.00000 0.00000 + 10 6PZ -0.17143 0.00000 -0.01835 0.00000 -0.36527 + 11 7PX 0.00000 0.00000 0.00000 1.36759 0.00000 + 12 7PY 0.00000 -0.96071 0.00000 0.00000 0.00000 + 13 7PZ -0.29658 0.00000 -1.86337 0.00000 -0.22025 + 14 8D 0 0.00242 0.00000 -0.01863 0.00000 0.01306 + 15 8D+1 0.00000 0.00000 0.00000 0.02333 0.00000 + 16 8D-1 0.00000 0.00100 0.00000 0.00000 0.00000 + 17 8D+2 0.00118 0.00000 0.00388 0.00000 -0.00211 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00003 0.00000 0.09581 0.00000 -0.06848 + 20 9D+1 0.00000 0.00000 0.00000 -0.10567 0.00000 + 21 9D-1 0.00000 0.03641 0.00000 0.00000 0.00000 + 22 9D+2 -0.02642 0.00000 -0.05217 0.00000 -0.09705 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S -0.00927 -0.00623 -0.03303 0.00000 0.00639 + 25 2S -0.47447 0.48263 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0.00000 -0.00009 + 2 2S 0.00000 0.00000 0.03939 0.00000 0.02135 + 3 3S 0.00000 0.00000 0.28487 0.00000 -0.19032 + 4 4S 0.00000 0.00000 3.04041 0.00000 2.87751 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY -0.11123 0.29050 0.00000 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 -0.12576 0.00000 -0.20017 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.47592 0.21522 0.00000 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 -0.19281 0.00000 -0.89703 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 3.15372 -0.04085 0.00000 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 -0.54538 0.00000 -1.36279 + 14 8D 0 0.00000 0.00000 0.03382 0.00000 -0.02638 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.01914 0.01299 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.03356 0.00000 -0.02107 + 18 8D-2 0.00000 0.00000 0.00000 0.05215 0.00000 + 19 9D 0 0.00000 0.00000 -0.16553 0.00000 0.20267 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 -0.19911 -0.05971 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 -0.14508 0.00000 0.11275 + 23 9D-2 0.00000 0.00000 0.00000 -0.21949 0.00000 + 24 2 H 1S -0.11220 -0.10276 -0.10379 0.00000 -0.04648 + 25 2S -2.35379 -0.25800 -1.77327 0.00000 -1.43007 + 26 3S -3.02639 1.01320 -0.29323 0.00000 -0.36127 + 27 4PX 0.00000 0.00000 0.00000 -0.00703 0.00000 + 28 4PY 0.02533 0.00562 0.00206 0.00000 0.03766 + 29 4PZ -0.01357 0.00208 -0.02031 0.00000 -0.00253 + 30 5PX 0.00000 0.00000 0.00000 1.17904 0.00000 + 31 5PY 0.40869 -0.54770 -0.55418 0.00000 0.26000 + 32 5PZ -0.37727 0.60637 -0.32491 0.00000 0.86657 + 33 3 H 1S 0.11220 0.10276 -0.10379 0.00000 -0.04648 + 34 2S 2.35379 0.25800 -1.77327 0.00000 -1.43007 + 35 3S 3.02639 -1.01320 -0.29323 0.00000 -0.36127 + 36 4PX 0.00000 0.00000 0.00000 0.00703 0.00000 + 37 4PY 0.02533 0.00562 -0.00206 0.00000 -0.03766 + 38 4PZ 0.01357 -0.00208 -0.02031 0.00000 -0.00253 + 39 5PX 0.00000 0.00000 0.00000 -1.17904 0.00000 + 40 5PY 0.40869 -0.54770 0.55418 0.00000 -0.26000 + 41 5PZ 0.37727 -0.60637 -0.32491 0.00000 0.86657 + 16 17 18 19 20 + (B1)--V (B2)--V (A1)--V (B2)--V (B2)--V + Eigenvalues -- 0.39947 0.52763 0.59440 0.61481 0.68999 + 1 1 N 1S 0.00000 0.00000 -0.13048 0.00000 0.00000 + 2 2S 0.00000 0.00000 -0.02632 0.00000 0.00000 + 3 3S 0.00000 0.00000 4.62981 0.00000 0.00000 + 4 4S 0.00000 0.00000 5.33983 0.00000 0.00000 + 5 5PX -0.14002 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.09469 0.00000 -0.17575 0.28562 + 7 5PZ 0.00000 0.00000 -0.17392 0.00000 0.00000 + 8 6PX -0.86487 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.54792 0.00000 -2.76423 0.39933 + 10 6PZ 0.00000 0.00000 -1.10205 0.00000 0.00000 + 11 7PX -0.86278 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 1.87750 0.00000 -2.11077 -0.43961 + 13 7PZ 0.00000 0.00000 -0.84293 0.00000 0.00000 + 14 8D 0 0.00000 0.00000 0.00864 0.00000 0.00000 + 15 8D+1 -0.02915 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 -0.03597 0.00000 0.04736 0.03585 + 17 8D+2 0.00000 0.00000 -0.01105 0.00000 0.00000 + 18 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8D-2 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00069 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00079 + 21 9D-1 -0.00061 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 -0.00010 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.00624 0.00077 0.00000 0.00020 0.00000 + 25 2S 0.00038 0.00003 0.00000 0.00005 0.00000 + 26 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00016 + 28 4PY 0.00019 -0.00002 0.00000 0.00010 0.00000 + 29 4PZ 0.00008 0.00004 0.00000 0.00011 0.00000 + 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00003 + 31 5PY -0.00003 -0.00001 0.00000 0.00004 0.00000 + 32 5PZ -0.00003 0.00000 0.00000 0.00010 0.00000 + 33 3 H 1S 0.00624 0.00077 0.00000 0.00020 0.00000 + 34 2S 0.00038 0.00003 0.00000 0.00005 0.00000 + 35 3S 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00016 + 37 4PY 0.00019 -0.00002 0.00000 0.00010 0.00000 + 38 4PZ 0.00008 0.00004 0.00000 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0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY 0.00007 0.00003 0.00000 -0.00215 -0.00121 + 41 5PZ 0.00005 0.00001 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 3S 0.00042 + 27 4PX 0.00000 0.00036 + 28 4PY 0.00000 0.00000 0.00323 + 29 4PZ 0.00000 0.00000 0.00000 0.00200 + 30 5PX 0.00000 0.00003 0.00000 0.00000 0.00001 + 31 5PY 0.00000 0.00000 0.00031 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 0.00007 0.00000 + 33 3 H 1S -0.00054 0.00000 0.00157 0.00000 0.00000 + 34 2S -0.00057 0.00000 0.00007 0.00000 0.00000 + 35 3S 0.00001 0.00000 0.00001 0.00000 0.00000 + 36 4PX 0.00000 0.00001 0.00000 0.00000 0.00001 + 37 4PY 0.00001 0.00000 0.00049 0.00000 0.00000 + 38 4PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 + 39 5PX 0.00000 0.00001 0.00000 0.00000 0.00000 + 40 5PY -0.00002 0.00000 0.00000 0.00000 0.00000 + 41 5PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 + 31 32 33 34 35 + 31 5PY 0.00034 + 32 5PZ 0.00000 0.00028 + 33 3 H 1S -0.00215 0.00000 0.39313 + 34 2S -0.00121 0.00000 0.09163 0.05609 + 35 3S -0.00002 0.00000 0.00341 0.00335 0.00042 + 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 4PZ 0.00000 -0.00006 0.00000 0.00000 0.00000 + 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 5PY -0.00003 0.00000 0.00000 0.00000 0.00000 + 41 5PZ 0.00000 0.00009 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 4PX 0.00036 + 37 4PY 0.00000 0.00323 + 38 4PZ 0.00000 0.00000 0.00200 + 39 5PX 0.00003 0.00000 0.00000 0.00001 + 40 5PY 0.00000 0.00031 0.00000 0.00000 0.00034 + 41 5PZ 0.00000 0.00000 0.00007 0.00000 0.00000 + 41 + 41 5PZ 0.00028 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 N 1S 1.99907 0.99953 0.99953 0.00000 + 2 2S 0.82672 0.41336 0.41336 0.00000 + 3 3S 0.79935 0.39968 0.39968 0.00000 + 4 4S 0.03818 0.01909 0.01909 0.00000 + 5 5PX 0.56638 0.56638 0.00000 0.56638 + 6 5PY 0.72158 0.36079 0.36079 0.00000 + 7 5PZ 0.85839 0.42919 0.42919 0.00000 + 8 6PX 0.39070 0.39070 0.00000 0.39070 + 9 6PY 0.33739 0.16869 0.16869 0.00000 + 10 6PZ 0.54810 0.27405 0.27405 0.00000 + 11 7PX 0.02499 0.02499 0.00000 0.02499 + 12 7PY 0.00086 0.00043 0.00043 0.00000 + 13 7PZ 0.04056 0.02028 0.02028 0.00000 + 14 8D 0 0.00220 0.00110 0.00110 0.00000 + 15 8D+1 0.00086 0.00086 0.00000 0.00086 + 16 8D-1 0.01555 0.00778 0.00778 0.00000 + 17 8D+2 0.00165 0.00083 0.00083 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00221 0.00110 0.00110 0.00000 + 20 9D+1 0.00145 0.00145 0.00000 0.00145 + 21 9D-1 -0.00943 -0.00471 -0.00471 0.00000 + 22 9D+2 -0.00287 -0.00144 -0.00144 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.73590 0.36795 0.36795 0.00000 + 25 2S 0.12423 0.06211 0.06211 0.00000 + 26 3S 0.00204 0.00102 0.00102 0.00000 + 27 4PX 0.00621 0.00621 0.00000 0.00621 + 28 4PY 0.02628 0.01314 0.01314 0.00000 + 29 4PZ 0.01915 0.00957 0.00957 0.00000 + 30 5PX 0.00160 0.00160 0.00000 0.00160 + 31 5PY -0.00579 -0.00290 -0.00290 0.00000 + 32 5PZ 0.00845 0.00422 0.00422 0.00000 + 33 3 H 1S 0.73590 0.36795 0.36795 0.00000 + 34 2S 0.12423 0.06211 0.06211 0.00000 + 35 3S 0.00204 0.00102 0.00102 0.00000 + 36 4PX 0.00621 0.00621 0.00000 0.00621 + 37 4PY 0.02628 0.01314 0.01314 0.00000 + 38 4PZ 0.01915 0.00957 0.00957 0.00000 + 39 5PX 0.00160 0.00160 0.00000 0.00160 + 40 5PY -0.00579 -0.00290 -0.00290 0.00000 + 41 5PZ 0.00845 0.00422 0.00422 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 N 6.526930 0.318472 0.318472 + 2 H 0.318472 0.653472 -0.053882 + 3 H 0.318472 -0.053882 0.653472 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 N 0.969669 0.007355 0.007355 + 2 H 0.007355 0.000420 0.000036 + 3 H 0.007355 0.000036 0.000420 + Mulliken charges and spin densities: + 1 2 + 1 N -0.163875 0.984379 + 2 H 0.081937 0.007810 + 3 H 0.081937 0.007810 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 N 0.000000 1.000000 + Electronic spatial extent (au): = 22.0593 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.9066 Tot= 1.9066 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -7.1628 YY= -5.5609 ZZ= -7.6307 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.3780 YY= 1.2239 ZZ= -0.8460 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -1.8739 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.4428 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.4081 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -6.7435 YYYY= -9.3600 ZZZZ= -11.4352 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -2.9612 XXZZ= -3.0580 YYZZ= -3.1309 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 7.514065668132D+00 E-N=-1.454772682603D+02 KE= 5.544167982315D+01 + Symmetry A1 KE= 5.112716983096D+01 + Symmetry A2 KE= 6.872884461522D-34 + Symmetry B1 KE= 1.704606232272D+00 + Symmetry B2 KE= 2.609903759918D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -15.606611 22.135364 + 2 (A1)--O -1.156260 1.843984 + 3 (B2)--O -0.642355 1.304952 + 4 (A1)--O -0.507566 1.584237 + 5 (B1)--O -0.504197 1.704606 + 6 (A1)--V 0.034664 0.098267 + 7 (B2)--V 0.058230 0.088431 + 8 (A1)--V 0.153912 0.268231 + 9 (B1)--V 0.154369 0.257532 + 10 (A1)--V 0.197740 0.452849 + 11 (B2)--V 0.205054 0.253455 + 12 (B2)--V 0.282494 0.699191 + 13 (A1)--V 0.307990 0.498831 + 14 (A2)--V 0.365607 0.433955 + 15 (A1)--V 0.369165 0.599604 + 16 (B1)--V 0.399475 0.555337 + 17 (B2)--V 0.527626 0.616170 + 18 (A1)--V 0.594403 1.172071 + 19 (B2)--V 0.614811 0.793484 + 20 (B2)--V 0.689987 1.289227 + 21 (A1)--V 0.722401 0.991749 + 22 (B1)--V 0.790724 0.998655 + 23 (A2)--V 0.857417 1.008690 + 24 (A1)--V 0.870552 1.120799 + 25 (A1)--V 1.104806 2.216570 + 26 (B2)--V 1.195013 2.297810 + 27 (B1)--V 1.198964 2.962009 + 28 (A1)--V 1.285029 2.774064 + 29 (B2)--V 1.812698 2.580804 + 30 (A2)--V 1.825758 2.243659 + 31 (B1)--V 1.938380 2.362770 + 32 (A1)--V 2.056882 2.592458 + 33 (B2)--V 2.142758 2.725364 + 34 (A1)--V 2.260065 3.211300 + 35 (B2)--V 2.347730 3.773284 + 36 (A1)--V 2.405072 3.723517 + 37 (B1)--V 2.638592 3.459675 + 38 (A2)--V 2.701608 3.525319 + 39 (A1)--V 2.819574 3.602921 + 40 (A1)--V 3.142718 4.544129 + 41 (B2)--V 3.467249 4.830285 + Total kinetic energy from orbitals= 5.714628605543D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 N(14) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 2.107040 -1.053195 -1.053844 + 2 Atom -0.011314 0.029130 -0.017816 + 3 Atom -0.011314 0.029130 -0.017816 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 -0.092731 + 3 Atom 0.000000 0.000000 0.092731 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -1.0538 -40.644 -14.503 -13.558 0.0000 0.0000 1.0000 + 1 N(14) Bbb -1.0532 -40.619 -14.494 -13.549 0.0000 1.0000 0.0000 + Bcc 2.1070 81.264 28.997 27.107 1.0000 0.0000 0.0000 + + Baa -0.0900 -48.019 -17.134 -16.017 0.0000 0.6143 0.7891 + 2 H(1) Bbb -0.0113 -6.037 -2.154 -2.014 1.0000 0.0000 0.0000 + Bcc 0.1013 54.056 19.288 18.031 0.0000 0.7891 -0.6143 + + Baa -0.0900 -48.019 -17.134 -16.017 0.0000 -0.6143 0.7891 + 3 H(1) Bbb -0.0113 -6.037 -2.154 -2.014 1.0000 0.0000 0.0000 + Bcc 0.1013 54.056 19.288 18.031 0.0000 0.7891 0.6143 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 19:15:21 2019, MaxMem= 13421772800 cpu: 6.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\H2N1(2)\LOOS\04-Apr-2 + 019\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,2\N\H,1,1.0312 + 8471\H,1,1.03128471,2,101.91770685\\Version=ES64L-G09RevD.01\State=2-B + 1\HF=-55.5702463\MP2=-55.7286477\MP3=-55.7451444\PUHF=-55.5702463\PMP2 + -0=-55.7286477\MP4SDQ=-55.7472625\CCSD=-55.7478797\CCSD(T)=-55.7518893 + \RMSD=8.658e-09\PG=C02V [C2(N1),SGV(H2)]\\@ + + + UNLESS WE CHANGE DIRECTIONS, WE WILL WIND UP WHERE WE ARE HEADED. + -- CONFUCIUS + Job cpu time: 0 days 0 hours 17 minutes 47.1 seconds. + File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 19:15:21 2019. diff --git a/G09/Large_core/Molecules/avdz/NH3.out b/G09/Large_core/Molecules/avdz/NH3.out new file mode 100644 index 0000000..ad0bfab --- /dev/null +++ b/G09/Large_core/Molecules/avdz/NH3.out @@ -0,0 +1,2245 @@ + Entering Gaussian System, Link 0=g09 + Input=NH3.inp + Output=NH3.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-109857.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 109858. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 19:15:21 2019, MaxMem= 13421772800 cpu: 2.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + N + X 1 1. + H 1 RNH 2 XNH + H 1 RNH 2 XNH 3 120. 0 + H 1 RNH 2 XNH 3 240. 0 + Variables: + RNH 1.01719 + XNH 113.26167 + + NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 + IAtWgt= 14 1 1 1 + AtmWgt= 14.0030740 1.0078250 1.0078250 1.0078250 + NucSpn= 2 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 + NMagM= 0.4037610 2.7928460 2.7928460 2.7928460 + AtZNuc= 7.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Thu Apr 4 19:15:21 2019, MaxMem= 13421772800 cpu: 1.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.000000 + 2 1 0 0.934507 0.000000 -0.401722 + 3 1 0 -0.467254 -0.809307 -0.401722 + 4 1 0 -0.467254 0.809307 -0.401722 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 + 1 N 0.000000 + 2 H 1.017194 0.000000 + 3 H 1.017194 1.618614 0.000000 + 4 H 1.017194 1.618614 1.618614 0.000000 + Stoichiometry H3N + Framework group C3V[C3(N),3SGV(H)] + Deg. of freedom 2 + Full point group C3V NOp 6 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup CS NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.120516 + 2 1 0 0.000000 0.934507 -0.281205 + 3 1 0 0.809307 -0.467254 -0.281205 + 4 1 0 -0.809307 -0.467254 -0.281205 + --------------------------------------------------------------------- + Rotational constants (GHZ): 293.5703380 293.5703380 191.4014844 + Leave Link 202 at Thu Apr 4 19:15:21 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 46 were deleted. + AO basis set (Overlap normalization): + Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.227743117972 + 0.9046000000D+04 0.7017087426D-03 + 0.1357000000D+04 0.5402998803D-02 + 0.3093000000D+03 0.2747295103D-01 + 0.8773000000D+02 0.1035145797D+00 + 0.2856000000D+02 0.2795865786D+00 + 0.1021000000D+02 0.4513172405D+00 + 0.3838000000D+01 0.2806268749D+00 + Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.227743117972 + 0.9046000000D+04 0.7774467966D-05 + 0.3093000000D+03 0.3007420716D-03 + 0.8773000000D+02 -0.2800165487D-02 + 0.2856000000D+02 -0.9897085049D-02 + 0.1021000000D+02 -0.1143311135D+00 + 0.3838000000D+01 -0.1181623826D+00 + 0.7466000000D+00 0.1097868854D+01 + Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.227743117972 + 0.2248000000D+00 0.1000000000D+01 + Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.227743117972 + 0.6124000000D-01 0.1000000000D+01 + Atom N1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.227743117972 + 0.1355000000D+02 0.5890567677D-01 + 0.2917000000D+01 0.3204611067D+00 + 0.7973000000D+00 0.7530420618D+00 + Atom N1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.227743117972 + 0.2185000000D+00 0.1000000000D+01 + Atom N1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.227743117972 + 0.5611000000D-01 0.1000000000D+01 + Atom N1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.227743117972 + 0.8170000000D+00 0.1000000000D+01 + Atom N1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.227743117972 + 0.2300000000D+00 0.1000000000D+01 + Atom H2 Shell 10 S 3 bf 24 - 24 0.000000000000 1.765963069361 -0.531400608601 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 11 S 1 bf 25 - 25 0.000000000000 1.765963069361 -0.531400608601 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 12 S 1 bf 26 - 26 0.000000000000 1.765963069361 -0.531400608601 + 0.2974000000D-01 0.1000000000D+01 + Atom H2 Shell 13 P 1 bf 27 - 29 0.000000000000 1.765963069361 -0.531400608601 + 0.7270000000D+00 0.1000000000D+01 + Atom H2 Shell 14 P 1 bf 30 - 32 0.000000000000 1.765963069361 -0.531400608601 + 0.1410000000D+00 0.1000000000D+01 + Atom H3 Shell 15 S 3 bf 33 - 33 1.529368880212 -0.882981534680 -0.531400608601 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 16 S 1 bf 34 - 34 1.529368880212 -0.882981534680 -0.531400608601 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 17 S 1 bf 35 - 35 1.529368880212 -0.882981534680 -0.531400608601 + 0.2974000000D-01 0.1000000000D+01 + Atom H3 Shell 18 P 1 bf 36 - 38 1.529368880212 -0.882981534680 -0.531400608601 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 19 P 1 bf 39 - 41 1.529368880212 -0.882981534680 -0.531400608601 + 0.1410000000D+00 0.1000000000D+01 + Atom H4 Shell 20 S 3 bf 42 - 42 -1.529368880212 -0.882981534680 -0.531400608601 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 21 S 1 bf 43 - 43 -1.529368880212 -0.882981534680 -0.531400608601 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 22 S 1 bf 44 - 44 -1.529368880212 -0.882981534680 -0.531400608601 + 0.2974000000D-01 0.1000000000D+01 + Atom H4 Shell 23 P 1 bf 45 - 47 -1.529368880212 -0.882981534680 -0.531400608601 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 24 P 1 bf 48 - 50 -1.529368880212 -0.882981534680 -0.531400608601 + 0.1410000000D+00 0.1000000000D+01 + There are 34 symmetry adapted cartesian basis functions of A' symmetry. + There are 18 symmetry adapted cartesian basis functions of A" symmetry. + There are 32 symmetry adapted basis functions of A' symmetry. + There are 18 symmetry adapted basis functions of A" symmetry. + 50 basis functions, 76 primitive gaussians, 52 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 11.9056721986 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 19:15:21 2019, MaxMem= 13421772800 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 50 RedAO= T EigKep= 1.58D-03 NBF= 32 18 + NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 32 18 + Leave Link 302 at Thu Apr 4 19:15:21 2019, MaxMem= 13421772800 cpu: 3.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 19:15:22 2019, MaxMem= 13421772800 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.97D-02 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -56.3275887136217 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (E) (E) (A1) + Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) + (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) + (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) + (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) + (E) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Thu Apr 4 19:15:22 2019, MaxMem= 13421772800 cpu: 3.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1695568. + IVT= 28478 IEndB= 28478 NGot= 13421772800 MDV= 13420919579 + LenX= 13420919579 LenY= 13420916434 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -56.1083621195699 + DIIS: error= 4.54D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -56.1083621195699 IErMin= 1 ErrMin= 4.54D-02 + ErrMax= 4.54D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-01 BMatP= 1.24D-01 + IDIUse=3 WtCom= 5.46D-01 WtEn= 4.54D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.386 Goal= None Shift= 0.000 + GapD= 0.386 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=5.96D-03 MaxDP=1.35D-01 OVMax= 1.46D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -56.1614526712238 Delta-E= -0.053090551654 Rises=F Damp=T + DIIS: error= 1.40D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -56.1614526712238 IErMin= 2 ErrMin= 1.40D-02 + ErrMax= 1.40D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-02 BMatP= 1.24D-01 + IDIUse=3 WtCom= 8.60D-01 WtEn= 1.40D-01 + Coeff-Com: -0.306D+00 0.131D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.263D+00 0.126D+01 + Gap= 0.465 Goal= None Shift= 0.000 + RMSDP=1.74D-03 MaxDP=2.45D-02 DE=-5.31D-02 OVMax= 5.91D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -56.2048434638468 Delta-E= -0.043390792623 Rises=F Damp=F + DIIS: error= 1.07D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -56.2048434638468 IErMin= 3 ErrMin= 1.07D-03 + ErrMax= 1.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.79D-05 BMatP= 1.15D-02 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02 + Coeff-Com: 0.224D-01-0.119D+00 0.110D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.222D-01-0.118D+00 0.110D+01 + Gap= 0.468 Goal= None Shift= 0.000 + RMSDP=2.20D-04 MaxDP=2.46D-03 DE=-4.34D-02 OVMax= 5.00D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -56.2049835892438 Delta-E= -0.000140125397 Rises=F Damp=F + DIIS: error= 3.18D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -56.2049835892438 IErMin= 4 ErrMin= 3.18D-04 + ErrMax= 3.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.75D-06 BMatP= 8.79D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.18D-03 + Coeff-Com: -0.664D-02 0.400D-01-0.497D+00 0.146D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.662D-02 0.399D-01-0.495D+00 0.146D+01 + Gap= 0.468 Goal= None Shift= 0.000 + RMSDP=1.11D-04 MaxDP=1.52D-03 DE=-1.40D-04 OVMax= 2.89D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -56.2050009247804 Delta-E= -0.000017335537 Rises=F Damp=F + DIIS: error= 5.44D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -56.2050009247804 IErMin= 5 ErrMin= 5.44D-05 + ErrMax= 5.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-07 BMatP= 5.75D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.208D-02-0.116D-01 0.144D+00-0.515D+00 0.138D+01 + Coeff: 0.208D-02-0.116D-01 0.144D+00-0.515D+00 0.138D+01 + Gap= 0.468 Goal= None Shift= 0.000 + RMSDP=1.91D-05 MaxDP=3.35D-04 DE=-1.73D-05 OVMax= 6.50D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -56.2050013886612 Delta-E= -0.000000463881 Rises=F Damp=F + DIIS: error= 7.77D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -56.2050013886612 IErMin= 6 ErrMin= 7.77D-06 + ErrMax= 7.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-09 BMatP= 1.11D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.657D-03 0.329D-02-0.374D-01 0.141D+00-0.463D+00 0.136D+01 + Coeff: -0.657D-03 0.329D-02-0.374D-01 0.141D+00-0.463D+00 0.136D+01 + Gap= 0.468 Goal= None Shift= 0.000 + RMSDP=2.26D-06 MaxDP=2.98D-05 DE=-4.64D-07 OVMax= 9.39D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -56.2050013979298 Delta-E= -0.000000009269 Rises=F Damp=F + DIIS: error= 1.28D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -56.2050013979298 IErMin= 7 ErrMin= 1.28D-06 + ErrMax= 1.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.16D-11 BMatP= 2.30D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.132D-03-0.652D-03 0.680D-02-0.268D-01 0.961D-01-0.394D+00 + Coeff-Com: 0.132D+01 + Coeff: 0.132D-03-0.652D-03 0.680D-02-0.268D-01 0.961D-01-0.394D+00 + Coeff: 0.132D+01 + Gap= 0.468 Goal= None Shift= 0.000 + RMSDP=3.56D-07 MaxDP=4.75D-06 DE=-9.27D-09 OVMax= 1.57D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -56.2050013982060 Delta-E= -0.000000000276 Rises=F Damp=F + DIIS: error= 2.87D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -56.2050013982060 IErMin= 8 ErrMin= 2.87D-07 + ErrMax= 2.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-12 BMatP= 7.16D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.100D-05 0.129D-04 0.133D-04 0.259D-03-0.249D-02 0.410D-01 + Coeff-Com: -0.339D+00 0.130D+01 + Coeff: -0.100D-05 0.129D-04 0.133D-04 0.259D-03-0.249D-02 0.410D-01 + Coeff: -0.339D+00 0.130D+01 + Gap= 0.468 Goal= None Shift= 0.000 + RMSDP=7.99D-08 MaxDP=1.33D-06 DE=-2.76D-10 OVMax= 2.90D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -56.2050013982191 Delta-E= -0.000000000013 Rises=F Damp=F + DIIS: error= 8.27D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -56.2050013982191 IErMin= 9 ErrMin= 8.27D-08 + ErrMax= 8.27D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-13 BMatP= 3.71D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.228D-06-0.307D-05-0.243D-04 0.176D-04-0.165D-04-0.768D-02 + Coeff-Com: 0.867D-01-0.545D+00 0.147D+01 + Coeff: 0.228D-06-0.307D-05-0.243D-04 0.176D-04-0.165D-04-0.768D-02 + Coeff: 0.867D-01-0.545D+00 0.147D+01 + Gap= 0.468 Goal= None Shift= 0.000 + RMSDP=2.66D-08 MaxDP=4.57D-07 DE=-1.31D-11 OVMax= 9.24D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -56.2050013982199 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 8.35D-09 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -56.2050013982199 IErMin=10 ErrMin= 8.35D-09 + ErrMax= 8.35D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-15 BMatP= 2.32D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.373D-06-0.178D-05 0.154D-04-0.629D-04 0.304D-03-0.158D-02 + Coeff-Com: 0.922D-02-0.124D-01-0.104D+00 0.111D+01 + Coeff: 0.373D-06-0.178D-05 0.154D-04-0.629D-04 0.304D-03-0.158D-02 + Coeff: 0.922D-02-0.124D-01-0.104D+00 0.111D+01 + Gap= 0.468 Goal= None Shift= 0.000 + RMSDP=3.31D-09 MaxDP=4.59D-08 DE=-7.53D-13 OVMax= 8.33D-08 + + SCF Done: E(ROHF) = -56.2050013982 A.U. after 10 cycles + NFock= 10 Conv=0.33D-08 -V/T= 2.0025 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 5.606516354841D+01 PE=-1.555264735250D+02 EE= 3.135063637975D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Thu Apr 4 19:15:22 2019, MaxMem= 13421772800 cpu: 9.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.97D-02 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.02D-04 + Largest core mixing into a valence orbital is 2.99D-05 + Largest valence mixing into a core orbital is 1.02D-04 + Largest core mixing into a valence orbital is 2.99D-05 + Range of M.O.s used for correlation: 2 50 + NBasis= 50 NAE= 5 NBE= 5 NFC= 1 NFV= 0 + NROrb= 49 NOA= 4 NOB= 4 NVA= 45 NVB= 45 + + **** Warning!!: The largest alpha MO coefficient is 0.11402750D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.11402750D+02 + + Singles contribution to E2= -0.2169086697D-15 + Leave Link 801 at Thu Apr 4 19:15:22 2019, MaxMem= 13421772800 cpu: 3.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 13421555739 + LASXX= 109482 LTotXX= 109482 LenRXX= 227274 + LTotAB= 117792 MaxLAS= 205408 LenRXY= 0 + NonZer= 336756 LenScr= 917504 LnRSAI= 205408 + LnScr1= 720896 LExtra= 0 Total= 2071082 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 4 LenV= 13421555739 + LASXX= 109482 LTotXX= 109482 LenRXX= 208886 + LTotAB= 99404 MaxLAS= 205408 LenRXY= 0 + NonZer= 318368 LenScr= 917504 LnRSAI= 205408 + LnScr1= 720896 LExtra= 0 Total= 2052694 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7514011844D-02 E2= -0.2309724409D-01 + alpha-beta T2 = 0.4758319850D-01 E2= -0.1536157763D+00 + beta-beta T2 = 0.7514011844D-02 E2= -0.2309724409D-01 + ANorm= 0.1030830356D+01 + E2 = -0.1998102645D+00 EUMP2 = -0.56404811662724D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.56205001398D+02 E(PMP2)= -0.56404811663D+02 + Leave Link 804 at Thu Apr 4 19:15:23 2019, MaxMem= 13421772800 cpu: 4.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1646166. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + MP4(R+Q)= 0.15753265D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.7729255D-02 conv= 1.00D-05. + RLE energy= -0.1967234959 + E3= -0.12618063D-01 EROMP3= -0.56417429725D+02 + E4(SDQ)= -0.22540206D-02 ROMP4(SDQ)= -0.56419683746D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.19667506 E(Corr)= -56.401676460 + NORM(A)= 0.10297657D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.8173094D-01 conv= 1.00D-05. + RLE energy= -0.1987369796 + DE(Corr)= -0.20905072 E(CORR)= -56.414052122 Delta=-1.24D-02 + NORM(A)= 0.10303265D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.5922605D-01 conv= 1.00D-05. + RLE energy= -0.2100630416 + DE(Corr)= -0.20974854 E(CORR)= -56.414749943 Delta=-6.98D-04 + NORM(A)= 0.10347002D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 5.3452163D-02 conv= 1.00D-05. + RLE energy= -0.2200155297 + DE(Corr)= -0.21316192 E(CORR)= -56.418163323 Delta=-3.41D-03 + NORM(A)= 0.10401101D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 5.2436143D-02 conv= 1.00D-05. + RLE energy= -0.2143999491 + DE(Corr)= -0.21650793 E(CORR)= -56.421509331 Delta=-3.35D-03 + NORM(A)= 0.10370584D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 5.1193975D-03 conv= 1.00D-05. + RLE energy= -0.2148705858 + DE(Corr)= -0.21470956 E(CORR)= -56.419710954 Delta= 1.80D-03 + NORM(A)= 0.10373267D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 3.8740500D-04 conv= 1.00D-05. + RLE energy= -0.2148672479 + DE(Corr)= -0.21486863 E(CORR)= -56.419870025 Delta=-1.59D-04 + NORM(A)= 0.10373292D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.2875247D-04 conv= 1.00D-05. + RLE energy= -0.2148673352 + DE(Corr)= -0.21486778 E(CORR)= -56.419869174 Delta= 8.52D-07 + NORM(A)= 0.10373302D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 6.3203245D-05 conv= 1.00D-05. + RLE energy= -0.2148672520 + DE(Corr)= -0.21486717 E(CORR)= -56.419868563 Delta= 6.11D-07 + NORM(A)= 0.10373306D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.3683165D-05 conv= 1.00D-05. + RLE energy= -0.2148672917 + DE(Corr)= -0.21486725 E(CORR)= -56.419868649 Delta=-8.53D-08 + NORM(A)= 0.10373308D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 8.7778346D-06 conv= 1.00D-05. + RLE energy= -0.2148672909 + DE(Corr)= -0.21486727 E(CORR)= -56.419868668 Delta=-1.93D-08 + NORM(A)= 0.10373308D+01 + CI/CC converged in 11 iterations to DelEn=-1.93D-08 Conv= 1.00D-07 ErrA1= 8.78D-06 Conv= 1.00D-05 + Largest amplitude= 2.96D-02 + Time for triples= 941.73 seconds. + T4(CCSD)= -0.57112462D-02 + T5(CCSD)= 0.19281124D-03 + CCSD(T)= -0.56425387103D+02 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 19:16:11 2019, MaxMem= 13421772800 cpu: 1104.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (E) (E) (A1) + Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) + (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) + (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) + (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) + (E) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -15.55424 -1.14381 -0.62472 -0.62472 -0.43253 + Alpha virt. eigenvalues -- 0.03562 0.05994 0.05994 0.14964 0.19726 + Alpha virt. eigenvalues -- 0.20210 0.20210 0.29314 0.29314 0.34075 + Alpha virt. eigenvalues -- 0.34226 0.34226 0.46853 0.52764 0.53456 + Alpha virt. eigenvalues -- 0.53456 0.61542 0.64037 0.64037 0.70777 + Alpha virt. eigenvalues -- 0.70777 0.84369 0.91755 0.91755 1.13914 + Alpha virt. eigenvalues -- 1.20982 1.20982 1.35825 1.80835 1.80835 + Alpha virt. eigenvalues -- 1.94975 2.05580 2.05580 2.10312 2.32772 + Alpha virt. eigenvalues -- 2.32772 2.38040 2.40671 2.40671 2.67533 + Alpha virt. eigenvalues -- 2.90163 2.90163 3.09388 3.52692 3.52692 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (E)--O (E)--O (A1)--O + Eigenvalues -- -15.55424 -1.14381 -0.62472 -0.62472 -0.43253 + 1 1 N 1S 0.99732 -0.19473 0.00000 0.00000 -0.06251 + 2 2S 0.01768 0.40916 0.00000 0.00000 0.14311 + 3 3S -0.01099 0.26537 0.00000 0.00000 0.29477 + 4 4S -0.00465 0.02154 0.00000 0.00000 0.08249 + 5 5PX 0.00000 0.00000 0.45651 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.45651 0.00000 + 7 5PZ -0.00190 -0.07377 0.00000 0.00000 0.53789 + 8 6PX 0.00000 0.00000 0.18228 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.18228 0.00000 + 10 6PZ 0.00168 0.01387 0.00000 0.00000 0.38406 + 11 7PX 0.00000 0.00000 0.00334 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00334 0.00000 + 13 7PZ 0.00049 -0.00597 0.00000 0.00000 0.07230 + 14 8D 0 -0.00017 -0.00064 0.00000 0.00000 -0.01605 + 15 8D+1 0.00000 0.00000 -0.02562 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 -0.02562 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 -0.01703 0.00000 + 18 8D-2 0.00000 0.00000 -0.01703 0.00000 0.00000 + 19 9D 0 0.00034 0.00805 0.00000 0.00000 -0.01982 + 20 9D+1 0.00000 0.00000 0.00922 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00922 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.02448 0.00000 + 23 9D-2 0.00000 0.00000 0.02448 0.00000 0.00000 + 24 2 H 1S 0.00012 0.19884 0.00000 0.38589 -0.10532 + 25 2S 0.00338 0.01190 0.00000 0.18840 -0.04989 + 26 3S 0.00039 -0.00021 0.00000 0.00927 -0.00547 + 27 4PX 0.00000 0.00000 0.01715 0.00000 0.00000 + 28 4PY 0.00055 -0.03431 0.00000 -0.02547 0.01471 + 29 4PZ -0.00020 0.01007 0.00000 0.01838 0.01541 + 30 5PX 0.00000 0.00000 -0.00317 0.00000 0.00000 + 31 5PY -0.00122 -0.00569 0.00000 -0.02664 0.00459 + 32 5PZ 0.00058 -0.00099 0.00000 0.00449 0.01515 + 33 3 H 1S 0.00012 0.19884 0.33419 -0.19295 -0.10532 + 34 2S 0.00338 0.01190 0.16316 -0.09420 -0.04989 + 35 3S 0.00039 -0.00021 0.00803 -0.00464 -0.00547 + 36 4PX 0.00048 -0.02972 -0.01481 0.01846 0.01274 + 37 4PY -0.00027 0.01716 0.01846 0.00650 -0.00736 + 38 4PZ -0.00020 0.01007 0.01591 -0.00919 0.01541 + 39 5PX -0.00106 -0.00493 -0.02078 0.01016 0.00397 + 40 5PY 0.00061 0.00285 0.01016 -0.00904 -0.00229 + 41 5PZ 0.00058 -0.00099 0.00389 -0.00224 0.01515 + 42 4 H 1S 0.00012 0.19884 -0.33419 -0.19295 -0.10532 + 43 2S 0.00338 0.01190 -0.16316 -0.09420 -0.04989 + 44 3S 0.00039 -0.00021 -0.00803 -0.00464 -0.00547 + 45 4PX -0.00048 0.02972 -0.01481 -0.01846 -0.01274 + 46 4PY -0.00027 0.01716 -0.01846 0.00650 -0.00736 + 47 4PZ -0.00020 0.01007 -0.01591 -0.00919 0.01541 + 48 5PX 0.00106 0.00493 -0.02078 -0.01016 -0.00397 + 49 5PY 0.00061 0.00285 -0.01016 -0.00904 -0.00229 + 50 5PZ 0.00058 -0.00099 -0.00389 -0.00224 0.01515 + 6 7 8 9 10 + (A1)--V (E)--V (E)--V (A1)--V (A1)--V + Eigenvalues -- 0.03562 0.05994 0.05994 0.14964 0.19726 + 1 1 N 1S -0.03296 0.00000 0.00000 0.00066 0.05681 + 2 2S 0.04783 0.00000 0.00000 -0.05410 -0.23841 + 3 3S 0.40864 0.00000 0.00000 0.41118 0.65026 + 4 4S 2.16112 0.00000 0.00000 3.55281 5.04124 + 5 5PX 0.00000 -0.06375 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 -0.06375 0.00000 0.00000 + 7 5PZ -0.04098 0.00000 0.00000 0.17558 0.01627 + 8 6PX 0.00000 -0.17541 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 -0.17541 0.00000 0.00000 + 10 6PZ -0.13323 0.00000 0.00000 -0.06349 -0.24762 + 11 7PX 0.00000 -1.02147 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 -1.02147 0.00000 0.00000 + 13 7PZ -0.21826 0.00000 0.00000 -1.86050 0.05585 + 14 8D 0 0.00245 0.00000 0.00000 -0.01870 0.01327 + 15 8D+1 0.00000 0.00072 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00072 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00209 0.00000 0.00000 + 18 8D-2 0.00000 0.00209 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0.00002 -0.00003 0.00001 -0.00001 + 50 5PZ -0.00001 0.00000 0.00000 0.00014 0.00002 + 21 22 23 24 25 + 21 9D-1 0.00017 + 22 9D+2 0.00000 0.00120 + 23 9D-2 0.00000 0.00000 0.00120 + 24 2 H 1S -0.00202 -0.00624 0.00000 0.39908 + 25 2S -0.00036 -0.00110 0.00000 0.11002 0.07627 + 26 3S 0.00000 0.00000 0.00000 0.00250 0.00286 + 27 4PX 0.00000 0.00000 0.00038 0.00000 0.00000 + 28 4PY -0.00001 0.00026 0.00000 0.00000 0.00000 + 29 4PZ 0.00012 -0.00010 0.00000 0.00000 0.00000 + 30 5PX 0.00000 0.00000 -0.00007 0.00000 0.00000 + 31 5PY 0.00004 0.00041 0.00000 0.00000 0.00000 + 32 5PZ 0.00003 -0.00001 0.00000 0.00000 0.00000 + 33 3 H 1S -0.00051 -0.00156 -0.00468 -0.00437 -0.01576 + 34 2S -0.00009 -0.00027 -0.00082 -0.01576 -0.01707 + 35 3S 0.00000 0.00000 0.00000 -0.00059 -0.00068 + 36 4PX -0.00003 0.00026 0.00003 0.00002 -0.00041 + 37 4PY -0.00002 0.00009 0.00026 0.00141 0.00052 + 38 4PZ 0.00003 -0.00002 -0.00007 0.00000 0.00000 + 39 5PX -0.00001 0.00016 0.00013 -0.00118 -0.00095 + 40 5PY 0.00003 -0.00011 0.00016 -0.00216 -0.00155 + 41 5PZ 0.00001 0.00000 -0.00001 0.00000 0.00000 + 42 4 H 1S -0.00051 -0.00156 -0.00468 -0.00437 -0.01576 + 43 2S -0.00009 -0.00027 -0.00082 -0.01576 -0.01707 + 44 3S 0.00000 0.00000 0.00000 -0.00059 -0.00068 + 45 4PX -0.00003 0.00026 0.00003 0.00002 -0.00041 + 46 4PY -0.00002 0.00009 0.00026 0.00141 0.00052 + 47 4PZ 0.00003 -0.00002 -0.00007 0.00000 0.00000 + 48 5PX -0.00001 0.00016 0.00013 -0.00118 -0.00095 + 49 5PY 0.00003 -0.00011 0.00016 -0.00216 -0.00155 + 50 5PZ 0.00001 0.00000 -0.00001 0.00000 0.00000 + 26 27 28 29 30 + 26 3S 0.00023 + 27 4PX 0.00000 0.00059 + 28 4PY 0.00000 0.00000 0.00409 + 29 4PZ 0.00000 0.00000 0.00000 0.00135 + 30 5PX 0.00000 -0.00005 0.00000 0.00000 0.00002 + 31 5PY 0.00000 0.00000 0.00088 0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 0.00029 0.00000 + 33 3 H 1S -0.00059 0.00070 0.00073 0.00000 -0.00049 + 34 2S -0.00068 0.00046 -0.00036 0.00000 -0.00030 + 35 3S -0.00002 0.00001 0.00000 0.00000 -0.00001 + 36 4PX 0.00000 0.00001 0.00014 0.00000 0.00001 + 37 4PY 0.00001 0.00006 0.00024 0.00000 -0.00002 + 38 4PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 39 5PX -0.00002 -0.00005 -0.00001 0.00000 0.00005 + 40 5PY -0.00003 0.00005 -0.00002 0.00000 -0.00002 + 41 5PZ 0.00000 0.00000 0.00000 0.00006 0.00000 + 42 4 H 1S -0.00059 0.00070 0.00073 0.00000 -0.00049 + 43 2S -0.00068 0.00046 -0.00036 0.00000 -0.00030 + 44 3S -0.00002 0.00001 0.00000 0.00000 -0.00001 + 45 4PX 0.00000 0.00001 0.00014 0.00000 0.00001 + 46 4PY 0.00001 0.00006 0.00024 0.00000 -0.00002 + 47 4PZ 0.00000 0.00000 0.00000 0.00001 0.00000 + 48 5PX -0.00002 -0.00005 -0.00001 0.00000 0.00005 + 49 5PY -0.00003 0.00005 -0.00002 0.00000 -0.00002 + 50 5PZ 0.00000 0.00000 0.00000 0.00006 0.00000 + 31 32 33 34 35 + 31 5PY 0.00153 + 32 5PZ 0.00000 0.00050 + 33 3 H 1S -0.00285 0.00000 0.39908 + 34 2S -0.00220 0.00000 0.11002 0.07627 + 35 3S -0.00004 0.00000 0.00250 0.00286 0.00023 + 36 4PX -0.00008 0.00000 0.00000 0.00000 0.00000 + 37 4PY 0.00006 0.00000 0.00000 0.00000 0.00000 + 38 4PZ 0.00000 0.00006 0.00000 0.00000 0.00000 + 39 5PX -0.00013 0.00000 0.00000 0.00000 0.00000 + 40 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 5PZ 0.00000 0.00023 0.00000 0.00000 0.00000 + 42 4 H 1S -0.00285 0.00000 -0.00437 -0.01576 -0.00059 + 43 2S -0.00220 0.00000 -0.01576 -0.01707 -0.00068 + 44 3S -0.00004 0.00000 -0.00059 -0.00068 -0.00002 + 45 4PX -0.00008 0.00000 0.00143 0.00010 0.00000 + 46 4PY 0.00006 0.00000 0.00000 0.00000 0.00000 + 47 4PZ 0.00000 0.00006 0.00000 0.00000 0.00000 + 48 5PX -0.00013 0.00000 -0.00334 -0.00250 -0.00004 + 49 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 5PZ 0.00000 0.00023 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 4PX 0.00321 + 37 4PY 0.00000 0.00146 + 38 4PZ 0.00000 0.00000 0.00135 + 39 5PX 0.00065 0.00000 0.00000 0.00115 + 40 5PY 0.00000 0.00018 0.00000 0.00000 0.00040 + 41 5PZ 0.00000 0.00000 0.00029 0.00000 0.00000 + 42 4 H 1S 0.00143 0.00000 0.00000 -0.00334 0.00000 + 43 2S 0.00010 0.00000 0.00000 -0.00250 0.00000 + 44 3S 0.00000 0.00000 0.00000 -0.00004 0.00000 + 45 4PX 0.00045 0.00000 0.00000 0.00003 0.00000 + 46 4PY 0.00000 0.00000 0.00000 0.00000 -0.00006 + 47 4PZ 0.00000 0.00000 0.00001 0.00000 0.00000 + 48 5PX 0.00003 0.00000 0.00000 -0.00009 0.00000 + 49 5PY 0.00000 -0.00006 0.00000 0.00000 -0.00001 + 50 5PZ 0.00000 0.00000 0.00006 0.00000 0.00000 + 41 42 43 44 45 + 41 5PZ 0.00050 + 42 4 H 1S 0.00000 0.39908 + 43 2S 0.00000 0.11002 0.07627 + 44 3S 0.00000 0.00250 0.00286 0.00023 + 45 4PX 0.00000 0.00000 0.00000 0.00000 0.00321 + 46 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 4PZ 0.00006 0.00000 0.00000 0.00000 0.00000 + 48 5PX 0.00000 0.00000 0.00000 0.00000 0.00065 + 49 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 5PZ 0.00023 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 4PY 0.00146 + 47 4PZ 0.00000 0.00135 + 48 5PX 0.00000 0.00000 0.00115 + 49 5PY 0.00018 0.00000 0.00000 0.00040 + 50 5PZ 0.00000 0.00029 0.00000 0.00000 0.00050 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 N 1S 1.99881 0.99941 0.99941 0.00000 + 2 2S 0.76354 0.38177 0.38177 0.00000 + 3 3S 0.60027 0.30014 0.30014 0.00000 + 4 4S 0.04336 0.02168 0.02168 0.00000 + 5 5PX 0.71613 0.35806 0.35806 0.00000 + 6 5PY 0.71613 0.35806 0.35806 0.00000 + 7 5PZ 0.91047 0.45523 0.45523 0.00000 + 8 6PX 0.31511 0.15755 0.15755 0.00000 + 9 6PY 0.31511 0.15755 0.15755 0.00000 + 10 6PZ 0.65600 0.32800 0.32800 0.00000 + 11 7PX 0.00298 0.00149 0.00149 0.00000 + 12 7PY 0.00298 0.00149 0.00149 0.00000 + 13 7PZ 0.07047 0.03523 0.03523 0.00000 + 14 8D 0 0.00056 0.00028 0.00028 0.00000 + 15 8D+1 0.00761 0.00381 0.00381 0.00000 + 16 8D-1 0.00761 0.00381 0.00381 0.00000 + 17 8D+2 0.00487 0.00243 0.00243 0.00000 + 18 8D-2 0.00487 0.00243 0.00243 0.00000 + 19 9D 0 -0.00016 -0.00008 -0.00008 0.00000 + 20 9D+1 -0.00344 -0.00172 -0.00172 0.00000 + 21 9D-1 -0.00344 -0.00172 -0.00172 0.00000 + 22 9D+2 -0.00894 -0.00447 -0.00447 0.00000 + 23 9D-2 -0.00894 -0.00447 -0.00447 0.00000 + 24 2 H 1S 0.74454 0.37227 0.37227 0.00000 + 25 2S 0.15595 0.07798 0.07798 0.00000 + 26 3S 0.00106 0.00053 0.00053 0.00000 + 27 4PX 0.00871 0.00436 0.00436 0.00000 + 28 4PY 0.03201 0.01600 0.01600 0.00000 + 29 4PZ 0.01602 0.00801 0.00801 0.00000 + 30 5PX -0.00313 -0.00156 -0.00156 0.00000 + 31 5PY -0.00952 -0.00476 -0.00476 0.00000 + 32 5PZ 0.01702 0.00851 0.00851 0.00000 + 33 3 H 1S 0.74454 0.37227 0.37227 0.00000 + 34 2S 0.15595 0.07798 0.07798 0.00000 + 35 3S 0.00106 0.00053 0.00053 0.00000 + 36 4PX 0.02618 0.01309 0.01309 0.00000 + 37 4PY 0.01454 0.00727 0.00727 0.00000 + 38 4PZ 0.01602 0.00801 0.00801 0.00000 + 39 5PX -0.00792 -0.00396 -0.00396 0.00000 + 40 5PY -0.00472 -0.00236 -0.00236 0.00000 + 41 5PZ 0.01702 0.00851 0.00851 0.00000 + 42 4 H 1S 0.74454 0.37227 0.37227 0.00000 + 43 2S 0.15595 0.07798 0.07798 0.00000 + 44 3S 0.00106 0.00053 0.00053 0.00000 + 45 4PX 0.02618 0.01309 0.01309 0.00000 + 46 4PY 0.01454 0.00727 0.00727 0.00000 + 47 4PZ 0.01602 0.00801 0.00801 0.00000 + 48 5PX -0.00792 -0.00396 -0.00396 0.00000 + 49 5PY -0.00472 -0.00236 -0.00236 0.00000 + 50 5PZ 0.01702 0.00851 0.00851 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 + 1 N 5.992392 0.373192 0.373192 0.373192 + 2 H 0.373192 0.716644 -0.063580 -0.063580 + 3 H 0.373192 -0.063580 0.716644 -0.063580 + 4 H 0.373192 -0.063580 -0.063580 0.716644 + Atomic-Atomic Spin Densities. + 1 2 3 4 + 1 N 0.000000 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 N -0.111968 0.000000 + 2 H 0.037323 0.000000 + 3 H 0.037323 0.000000 + 4 H 0.037323 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 N 0.000000 0.000000 + Electronic spatial extent (au): = 26.8071 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.6843 Tot= 1.6843 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -6.2916 YY= -6.2916 ZZ= -9.2615 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.9900 YY= 0.9900 ZZ= -1.9799 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.9232 ZZZ= -1.5100 XYY= 0.0000 + XXY= -0.9232 XXZ= -0.9374 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.9374 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -10.0827 YYYY= -10.0827 ZZZZ= -12.6783 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3468 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -3.3609 XXZZ= -3.9075 YYZZ= -3.9075 + XXYZ= 0.3468 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.190567219859D+01 E-N=-1.555264734891D+02 KE= 5.606516354841D+01 + Symmetry A' KE= 5.348357404179D+01 + Symmetry A" KE= 2.581589506624D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -15.554244 22.124523 + 2 (A1)--O -1.143813 1.789417 + 3 (E)--O -0.624715 1.290795 + 4 (E)--O -0.624715 1.290795 + 5 (A1)--O -0.432531 1.537052 + 6 (A1)--V 0.035616 0.098238 + 7 (E)--V 0.059944 0.085550 + 8 (E)--V 0.059944 0.085550 + 9 (A1)--V 0.149640 0.272492 + 10 (A1)--V 0.197255 0.433722 + 11 (E)--V 0.202097 0.254908 + 12 (E)--V 0.202097 0.254908 + 13 (E)--V 0.293139 0.644952 + 14 (E)--V 0.293139 0.644952 + 15 (A1)--V 0.340745 0.505296 + 16 (E)--V 0.342257 0.416503 + 17 (E)--V 0.342257 0.416503 + 18 (A1)--V 0.468530 0.836867 + 19 (A2)--V 0.527640 0.566246 + 20 (E)--V 0.534557 0.663925 + 21 (E)--V 0.534557 0.663925 + 22 (A1)--V 0.615420 1.172497 + 23 (E)--V 0.640373 0.782915 + 24 (E)--V 0.640373 0.782915 + 25 (E)--V 0.707771 1.262525 + 26 (E)--V 0.707771 1.262525 + 27 (A1)--V 0.843687 1.069962 + 28 (E)--V 0.917553 1.108413 + 29 (E)--V 0.917553 1.108413 + 30 (A1)--V 1.139136 2.129766 + 31 (E)--V 1.209823 2.319876 + 32 (E)--V 1.209823 2.319876 + 33 (A1)--V 1.358248 3.107250 + 34 (E)--V 1.808352 2.575595 + 35 (E)--V 1.808352 2.575595 + 36 (A2)--V 1.949753 2.336323 + 37 (E)--V 2.055797 2.455654 + 38 (E)--V 2.055797 2.455654 + 39 (A1)--V 2.103122 2.576682 + 40 (E)--V 2.327721 2.967007 + 41 (E)--V 2.327721 2.967007 + 42 (A1)--V 2.380399 3.574502 + 43 (E)--V 2.406709 3.776922 + 44 (E)--V 2.406709 3.776922 + 45 (A1)--V 2.675328 3.622282 + 46 (E)--V 2.901631 3.662154 + 47 (E)--V 2.901631 3.662154 + 48 (A1)--V 3.093877 4.463543 + 49 (E)--V 3.526919 4.966049 + 50 (E)--V 3.526919 4.966049 + Total kinetic energy from orbitals= 5.606516354841D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 N(14) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 19:16:11 2019, MaxMem= 13421772800 cpu: 4.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\H3N1\LOOS\04-Apr-2019 + \0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\N\X,1,1.\H,1,1. + 01719433,2,113.26166981\H,1,1.01719433,2,113.26166981,3,120.,0\H,1,1.0 + 1719433,2,113.26166981,3,240.,0\\Version=ES64L-G09RevD.01\State=1-A1\H + F=-56.2050014\MP2=-56.4048117\MP3=-56.4174297\PUHF=-56.2050014\PMP2-0= + -56.4048117\MP4SDQ=-56.4196837\CCSD=-56.4198687\CCSD(T)=-56.4253871\RM + SD=3.311e-09\PG=C03V [C3(N1),3SGV(H1)]\\@ + + + WOE UNTO THEM THAT CALL EVIL GOOD, AND GOOD EVIL + Job cpu time: 0 days 0 hours 19 minutes 5.7 seconds. + File lengths (MBytes): RWF= 92 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 19:16:11 2019. diff --git a/G09/Large_core/Molecules/avdz/NO.out b/G09/Large_core/Molecules/avdz/NO.out new file mode 100644 index 0000000..8f8533c --- /dev/null +++ b/G09/Large_core/Molecules/avdz/NO.out @@ -0,0 +1,2154 @@ + Entering Gaussian System, Link 0=g09 + Input=NO.inp + Output=NO.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-110161.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 110162. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 19:16:11 2019, MaxMem= 13421772800 cpu: 1.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + N + O 1 r + Variables: + r 1.15123 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 14 16 + AtmWgt= 14.0030740 15.9949146 + NucSpn= 2 0 + AtZEff= 0.0000000 0.0000000 + NQMom= 2.0440000 0.0000000 + NMagM= 0.4037610 0.0000000 + AtZNuc= 7.0000000 8.0000000 + Leave Link 101 at Thu Apr 4 19:16:11 2019, MaxMem= 13421772800 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.151227 + --------------------------------------------------------------------- + Stoichiometry NO(2) + Framework group C*V[C*(NO)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 -0.613988 + 2 8 0 0.000000 0.000000 0.537239 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 51.0718829 51.0718829 + Leave Link 202 at Thu Apr 4 19:16:11 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 50 were deleted. + AO basis set (Overlap normalization): + Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -1.160268957229 + 0.9046000000D+04 0.7017087426D-03 + 0.1357000000D+04 0.5402998803D-02 + 0.3093000000D+03 0.2747295103D-01 + 0.8773000000D+02 0.1035145797D+00 + 0.2856000000D+02 0.2795865786D+00 + 0.1021000000D+02 0.4513172405D+00 + 0.3838000000D+01 0.2806268749D+00 + Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -1.160268957229 + 0.9046000000D+04 0.7774467966D-05 + 0.3093000000D+03 0.3007420716D-03 + 0.8773000000D+02 -0.2800165487D-02 + 0.2856000000D+02 -0.9897085049D-02 + 0.1021000000D+02 -0.1143311135D+00 + 0.3838000000D+01 -0.1181623826D+00 + 0.7466000000D+00 0.1097868854D+01 + Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -1.160268957229 + 0.2248000000D+00 0.1000000000D+01 + Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -1.160268957229 + 0.6124000000D-01 0.1000000000D+01 + Atom N1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -1.160268957229 + 0.1355000000D+02 0.5890567677D-01 + 0.2917000000D+01 0.3204611067D+00 + 0.7973000000D+00 0.7530420618D+00 + Atom N1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 -1.160268957229 + 0.2185000000D+00 0.1000000000D+01 + Atom N1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -1.160268957229 + 0.5611000000D-01 0.1000000000D+01 + Atom N1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -1.160268957229 + 0.8170000000D+00 0.1000000000D+01 + Atom N1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -1.160268957229 + 0.2300000000D+00 0.1000000000D+01 + Atom O2 Shell 10 S 7 bf 24 - 24 0.000000000000 0.000000000000 1.015235337575 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O2 Shell 11 S 7 bf 25 - 25 0.000000000000 0.000000000000 1.015235337575 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 1.015235337575 + 0.3023000000D+00 0.1000000000D+01 + Atom O2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 1.015235337575 + 0.7896000000D-01 0.1000000000D+01 + Atom O2 Shell 14 P 3 bf 28 - 30 0.000000000000 0.000000000000 1.015235337575 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 1.015235337575 + 0.2753000000D+00 0.1000000000D+01 + Atom O2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 1.015235337575 + 0.6856000000D-01 0.1000000000D+01 + Atom O2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 1.015235337575 + 0.1185000000D+01 0.1000000000D+01 + Atom O2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 1.015235337575 + 0.3320000000D+00 0.1000000000D+01 + There are 26 symmetry adapted cartesian basis functions of A1 symmetry. + There are 4 symmetry adapted cartesian basis functions of A2 symmetry. + There are 10 symmetry adapted cartesian basis functions of B1 symmetry. + There are 10 symmetry adapted cartesian basis functions of B2 symmetry. + There are 22 symmetry adapted basis functions of A1 symmetry. + There are 4 symmetry adapted basis functions of A2 symmetry. + There are 10 symmetry adapted basis functions of B1 symmetry. + There are 10 symmetry adapted basis functions of B2 symmetry. + 46 basis functions, 86 primitive gaussians, 50 cartesian basis functions + 8 alpha electrons 7 beta electrons + nuclear repulsion energy 25.7411581001 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 19:16:11 2019, MaxMem= 13421772800 cpu: 0.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 46 RedAO= T EigKep= 2.21D-03 NBF= 22 4 10 10 + NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 22 4 10 10 + Leave Link 302 at Thu Apr 4 19:16:11 2019, MaxMem= 13421772800 cpu: 3.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 19:16:12 2019, MaxMem= 13421772800 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 5.61D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -129.216055015697 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) + Virtual (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) + (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) + (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) + (PI) (SG) + Leave Link 401 at Thu Apr 4 19:16:12 2019, MaxMem= 13421772800 cpu: 3.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1457011. + IVT= 27684 IEndB= 27684 NGot= 13421772800 MDV= 13421430591 + LenX= 13421430591 LenY= 13421427650 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -129.241984538360 + DIIS: error= 3.63D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -129.241984538360 IErMin= 1 ErrMin= 3.63D-02 + ErrMax= 3.63D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-02 BMatP= 5.21D-02 + IDIUse=3 WtCom= 6.37D-01 WtEn= 3.63D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.176 Goal= None Shift= 0.000 + GapD= 0.176 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=6.91D-03 MaxDP=8.44D-02 OVMax= 8.56D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -129.250565971855 Delta-E= -0.008581433495 Rises=F Damp=T + DIIS: error= 1.94D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -129.250565971855 IErMin= 2 ErrMin= 1.94D-02 + ErrMax= 1.94D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-02 BMatP= 5.21D-02 + IDIUse=3 WtCom= 8.06D-01 WtEn= 1.94D-01 + Coeff-Com: -0.891D+00 0.189D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.718D+00 0.172D+01 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=5.05D-03 MaxDP=9.00D-02 DE=-8.58D-03 OVMax= 1.30D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -129.256356229259 Delta-E= -0.005790257405 Rises=F Damp=F + DIIS: error= 1.44D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -129.256356229259 IErMin= 3 ErrMin= 1.44D-02 + ErrMax= 1.44D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-03 BMatP= 1.40D-02 + IDIUse=3 WtCom= 8.56D-01 WtEn= 1.44D-01 + Coeff-Com: -0.590D+00 0.109D+01 0.498D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.505D+00 0.934D+00 0.571D+00 + Gap= 0.156 Goal= None Shift= 0.000 + RMSDP=3.19D-03 MaxDP=7.67D-02 DE=-5.79D-03 OVMax= 8.02D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -129.261965442002 Delta-E= -0.005609212743 Rises=F Damp=F + DIIS: error= 2.94D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -129.261965442002 IErMin= 4 ErrMin= 2.94D-03 + ErrMax= 2.94D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-04 BMatP= 4.27D-03 + IDIUse=3 WtCom= 9.71D-01 WtEn= 2.94D-02 + Coeff-Com: -0.254D+00 0.470D+00 0.156D+00 0.628D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.246D+00 0.456D+00 0.151D+00 0.639D+00 + Gap= 0.157 Goal= None Shift= 0.000 + RMSDP=7.40D-04 MaxDP=1.66D-02 DE=-5.61D-03 OVMax= 1.56D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -129.262304386390 Delta-E= -0.000338944387 Rises=F Damp=F + DIIS: error= 2.92D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -129.262304386390 IErMin= 5 ErrMin= 2.92D-03 + ErrMax= 2.92D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-04 BMatP= 1.37D-04 + IDIUse=3 WtCom= 1.56D-01 WtEn= 8.44D-01 + Coeff-Com: -0.965D-01 0.178D+00-0.704D-01 0.260D+00 0.729D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.151D-01 0.278D-01-0.110D-01 0.406D-01 0.958D+00 + Gap= 0.158 Goal= None Shift= 0.000 + RMSDP=7.51D-04 MaxDP=1.85D-02 DE=-3.39D-04 OVMax= 2.09D-02 + + Cycle 6 Pass 1 IDiag 1: + E= -129.262489126850 Delta-E= -0.000184740460 Rises=F Damp=F + DIIS: error= 8.57D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -129.262489126850 IErMin= 6 ErrMin= 8.57D-04 + ErrMax= 8.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-05 BMatP= 1.37D-04 + IDIUse=3 WtCom= 9.91D-01 WtEn= 8.57D-03 + Coeff-Com: 0.343D-01-0.669D-01 0.927D-01-0.280D+00 0.192D-01 0.120D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.340D-01-0.663D-01 0.919D-01-0.277D+00 0.190D-01 0.120D+01 + Gap= 0.158 Goal= None Shift= 0.000 + RMSDP=2.37D-04 MaxDP=5.95D-03 DE=-1.85D-04 OVMax= 3.08D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -129.262609861515 Delta-E= -0.000120734664 Rises=F Damp=F + DIIS: error= 5.89D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -129.262609861515 IErMin= 7 ErrMin= 5.89D-04 + ErrMax= 5.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-05 BMatP= 3.77D-05 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.89D-03 + Coeff-Com: 0.874D-02-0.162D-01 0.312D-01 0.941D-01-0.330D+00 0.253D+00 + Coeff-Com: 0.959D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: 0.869D-02-0.161D-01 0.311D-01 0.936D-01-0.328D+00 0.252D+00 + Coeff: 0.959D+00 + Gap= 0.158 Goal= None Shift= 0.000 + RMSDP=9.63D-05 MaxDP=1.76D-03 DE=-1.21D-04 OVMax= 1.53D-03 + + Cycle 8 Pass 1 IDiag 1: + E= -129.262635419414 Delta-E= -0.000025557900 Rises=F Damp=F + DIIS: error= 3.95D-04 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -129.262635419414 IErMin= 8 ErrMin= 3.95D-04 + ErrMax= 3.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-06 BMatP= 1.16D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.95D-03 + Coeff-Com: -0.159D-01 0.305D-01-0.433D-01 0.934D-01 0.705D-01-0.296D+00 + Coeff-Com: -0.113D+01 0.229D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.158D-01 0.304D-01-0.431D-01 0.930D-01 0.702D-01-0.295D+00 + Coeff: -0.113D+01 0.229D+01 + Gap= 0.158 Goal= None Shift= 0.000 + RMSDP=1.23D-04 MaxDP=2.86D-03 DE=-2.56D-05 OVMax= 2.55D-03 + + Cycle 9 Pass 1 IDiag 1: + E= -129.262654555505 Delta-E= -0.000019136091 Rises=F Damp=F + DIIS: error= 1.28D-04 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -129.262654555505 IErMin= 9 ErrMin= 1.28D-04 + ErrMax= 1.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-07 BMatP= 3.71D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03 + Coeff-Com: 0.139D-02-0.264D-02 0.139D-01-0.689D-01-0.223D-02 0.102D+00 + Coeff-Com: 0.613D+00-0.157D+01 0.191D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.139D-02-0.263D-02 0.138D-01-0.688D-01-0.223D-02 0.102D+00 + Coeff: 0.612D+00-0.156D+01 0.191D+01 + Gap= 0.158 Goal= None Shift= 0.000 + RMSDP=6.72D-05 MaxDP=1.47D-03 DE=-1.91D-05 OVMax= 1.42D-03 + + Cycle 10 Pass 1 IDiag 1: + E= -129.262656893513 Delta-E= -0.000002338007 Rises=F Damp=F + DIIS: error= 4.29D-05 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -129.262656893513 IErMin=10 ErrMin= 4.29D-05 + ErrMax= 4.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-08 BMatP= 3.11D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.738D-03-0.155D-02 0.757D-02-0.143D-01-0.320D-02 0.331D-01 + Coeff-Com: 0.143D+00-0.203D+00-0.104D+00 0.114D+01 + Coeff: 0.738D-03-0.155D-02 0.757D-02-0.143D-01-0.320D-02 0.331D-01 + Coeff: 0.143D+00-0.203D+00-0.104D+00 0.114D+01 + Gap= 0.158 Goal= None Shift= 0.000 + RMSDP=8.63D-06 MaxDP=1.46D-04 DE=-2.34D-06 OVMax= 2.08D-04 + + Cycle 11 Pass 1 IDiag 1: + E= -129.262656972936 Delta-E= -0.000000079423 Rises=F Damp=F + DIIS: error= 1.17D-05 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -129.262656972936 IErMin=11 ErrMin= 1.17D-05 + ErrMax= 1.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-09 BMatP= 6.41D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.876D-04 0.127D-03-0.483D-03 0.284D-02 0.506D-02-0.494D-02 + Coeff-Com: -0.644D-01 0.176D+00-0.226D+00 0.930D-01 0.102D+01 + Coeff: -0.876D-04 0.127D-03-0.483D-03 0.284D-02 0.506D-02-0.494D-02 + Coeff: -0.644D-01 0.176D+00-0.226D+00 0.930D-01 0.102D+01 + Gap= 0.158 Goal= None Shift= 0.000 + RMSDP=4.18D-06 MaxDP=8.66D-05 DE=-7.94D-08 OVMax= 5.19D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -129.262656983416 Delta-E= -0.000000010480 Rises=F Damp=F + DIIS: error= 1.25D-06 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -129.262656983416 IErMin=12 ErrMin= 1.25D-06 + ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-11 BMatP= 5.25D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.311D-04-0.478D-04-0.176D-03 0.317D-03-0.119D-02-0.563D-03 + Coeff-Com: 0.638D-02-0.191D-01 0.288D-01-0.518D-01-0.102D+00 0.114D+01 + Coeff: 0.311D-04-0.478D-04-0.176D-03 0.317D-03-0.119D-02-0.563D-03 + Coeff: 0.638D-02-0.191D-01 0.288D-01-0.518D-01-0.102D+00 0.114D+01 + Gap= 0.158 Goal= None Shift= 0.000 + RMSDP=5.27D-07 MaxDP=9.61D-06 DE=-1.05D-08 OVMax= 8.23D-06 + + Cycle 13 Pass 1 IDiag 1: + E= -129.262656983607 Delta-E= -0.000000000191 Rises=F Damp=F + DIIS: error= 3.94D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -129.262656983607 IErMin=13 ErrMin= 3.94D-07 + ErrMax= 3.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-12 BMatP= 5.22D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.145D-04 0.273D-04-0.385D-04 0.328D-03-0.703D-04-0.399D-03 + Coeff-Com: -0.150D-02 0.327D-02-0.261D-02 0.554D-03 0.554D-02-0.153D+00 + Coeff-Com: 0.115D+01 + Coeff: -0.145D-04 0.273D-04-0.385D-04 0.328D-03-0.703D-04-0.399D-03 + Coeff: -0.150D-02 0.327D-02-0.261D-02 0.554D-03 0.554D-02-0.153D+00 + Coeff: 0.115D+01 + Gap= 0.158 Goal= None Shift= 0.000 + RMSDP=2.07D-07 MaxDP=4.57D-06 DE=-1.91D-10 OVMax= 4.25D-06 + + Cycle 14 Pass 1 IDiag 1: + E= -129.262656983619 Delta-E= -0.000000000012 Rises=F Damp=F + DIIS: error= 1.94D-07 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -129.262656983619 IErMin=14 ErrMin= 1.94D-07 + ErrMax= 1.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.36D-13 BMatP= 5.96D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.179D-05 0.339D-05-0.574D-05-0.334D-04 0.452D-04 0.116D-04 + Coeff-Com: -0.263D-03 0.392D-03-0.602D-03 0.902D-03 0.340D-02-0.151D-01 + Coeff-Com: -0.105D+00 0.112D+01 + Coeff: -0.179D-05 0.339D-05-0.574D-05-0.334D-04 0.452D-04 0.116D-04 + Coeff: -0.263D-03 0.392D-03-0.602D-03 0.902D-03 0.340D-02-0.151D-01 + Coeff: -0.105D+00 0.112D+01 + Gap= 0.158 Goal= None Shift= 0.000 + RMSDP=6.63D-08 MaxDP=1.23D-06 DE=-1.22D-11 OVMax= 1.31D-06 + + Cycle 15 Pass 1 IDiag 1: + E= -129.262656983622 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 5.26D-09 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -129.262656983622 IErMin=15 ErrMin= 5.26D-09 + ErrMax= 5.26D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.59D-16 BMatP= 8.36D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.103D-06 0.207D-06-0.426D-06 0.662D-06-0.226D-05-0.273D-05 + Coeff-Com: -0.557D-05 0.617D-04-0.982D-04-0.903D-04 0.304D-03 0.460D-02 + Coeff-Com: -0.227D-01-0.823D-02 0.103D+01 + Coeff: -0.103D-06 0.207D-06-0.426D-06 0.662D-06-0.226D-05-0.273D-05 + Coeff: -0.557D-05 0.617D-04-0.982D-04-0.903D-04 0.304D-03 0.460D-02 + Coeff: -0.227D-01-0.823D-02 0.103D+01 + Gap= 0.158 Goal= None Shift= 0.000 + RMSDP=2.27D-09 MaxDP=5.01D-08 DE=-2.81D-12 OVMax= 4.06D-08 + + SCF Done: E(ROHF) = -129.262656984 A.U. after 15 cycles + NFock= 15 Conv=0.23D-08 -V/T= 2.0021 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 1.289964506472D+02 PE=-3.565645622810D+02 EE= 7.256429655000D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Thu Apr 4 19:16:12 2019, MaxMem= 13421772800 cpu: 11.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 5.61D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.04D-04 + Largest core mixing into a valence orbital is 4.28D-05 + Largest valence mixing into a core orbital is 1.29D-04 + Largest core mixing into a valence orbital is 5.56D-05 + Range of M.O.s used for correlation: 3 46 + NBasis= 46 NAE= 8 NBE= 7 NFC= 2 NFV= 0 + NROrb= 44 NOA= 6 NOB= 5 NVA= 38 NVB= 39 + + **** Warning!!: The largest alpha MO coefficient is 0.10650407D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.10685540D+02 + + Singles contribution to E2= -0.4380846606D-02 + Leave Link 801 at Thu Apr 4 19:16:12 2019, MaxMem= 13421772800 cpu: 4.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 6 LenV= 13421563504 + LASXX= 58667 LTotXX= 58667 LenRXX= 58667 + LTotAB= 65100 MaxLAS= 336600 LenRXY= 336600 + NonZer= 357192 LenScr= 1048576 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1443843 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 6. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 5 LenV= 13421563504 + LASXX= 50118 LTotXX= 50118 LenRXX= 280500 + LTotAB= 41335 MaxLAS= 280500 LenRXY= 41335 + NonZer= 297660 LenScr= 786432 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1108267 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1305997663D-01 E2= -0.4544634178D-01 + alpha-beta T2 = 0.7760746951D-01 E2= -0.2472692705D+00 + beta-beta T2 = 0.1703546892D-01 E2= -0.4820426838D-01 + ANorm= 0.1053601436D+01 + E2 = -0.3453007272D+00 EUMP2 = -0.12960795771085D+03 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.12926265698D+03 E(PMP2)= -0.12960795771D+03 + Leave Link 804 at Thu Apr 4 19:16:13 2019, MaxMem= 13421772800 cpu: 7.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1409935. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + MP4(R+Q)= -0.24319042D-03 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.2668638D-02 conv= 1.00D-05. + RLE energy= -0.3390838581 + E3= 0.65071257D-02 EROMP3= -0.12960145059D+03 + E4(SDQ)= -0.11921592D-01 ROMP4(SDQ)= -0.12961337218D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.33896632 E(Corr)= -129.60162330 + NORM(A)= 0.10511573D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 4.2916862D-01 conv= 1.00D-05. + RLE energy= -0.3376829225 + DE(Corr)= -0.33169797 E(CORR)= -129.59435495 Delta= 7.27D-03 + NORM(A)= 0.10505201D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 3.4471970D-01 conv= 1.00D-05. + RLE energy= -0.3429846058 + DE(Corr)= -0.33466277 E(CORR)= -129.59731976 Delta=-2.96D-03 + NORM(A)= 0.10536018D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 2.0306500D-01 conv= 1.00D-05. + RLE energy= -0.3503753912 + DE(Corr)= -0.33995331 E(CORR)= -129.60261029 Delta=-5.29D-03 + NORM(A)= 0.10659467D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 1.1844897D-01 conv= 1.00D-05. + RLE energy= -0.3483617729 + DE(Corr)= -0.35264486 E(CORR)= -129.61530184 Delta=-1.27D-02 + NORM(A)= 0.10615630D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 7.0429072D-03 conv= 1.00D-05. + RLE energy= -0.3483078672 + DE(Corr)= -0.34812353 E(CORR)= -129.61078051 Delta= 4.52D-03 + NORM(A)= 0.10618624D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 2.1462854D-03 conv= 1.00D-05. + RLE energy= -0.3482989677 + DE(Corr)= -0.34831146 E(CORR)= -129.61096845 Delta=-1.88D-04 + NORM(A)= 0.10618972D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 8.9798631D-04 conv= 1.00D-05. + RLE energy= -0.3483113390 + DE(Corr)= -0.34831511 E(CORR)= -129.61097209 Delta=-3.64D-06 + NORM(A)= 0.10619026D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 3.7215557D-04 conv= 1.00D-05. + RLE energy= -0.3483093917 + DE(Corr)= -0.34830721 E(CORR)= -129.61096419 Delta= 7.90D-06 + NORM(A)= 0.10619036D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 1.4847420D-04 conv= 1.00D-05. + RLE energy= -0.3483096945 + DE(Corr)= -0.34830986 E(CORR)= -129.61096684 Delta=-2.65D-06 + NORM(A)= 0.10619027D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 6.2632866D-05 conv= 1.00D-05. + RLE energy= -0.3483097914 + DE(Corr)= -0.34830931 E(CORR)= -129.61096629 Delta= 5.50D-07 + NORM(A)= 0.10619035D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 2.7405728D-05 conv= 1.00D-05. + RLE energy= -0.3483099410 + DE(Corr)= -0.34830990 E(CORR)= -129.61096688 Delta=-5.90D-07 + NORM(A)= 0.10619036D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 1.2568453D-05 conv= 1.00D-05. + RLE energy= -0.3483099453 + DE(Corr)= -0.34830986 E(CORR)= -129.61096684 Delta= 4.08D-08 + NORM(A)= 0.10619038D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 6.8869322D-06 conv= 1.00D-05. + RLE energy= -0.3483099919 + DE(Corr)= -0.34830999 E(CORR)= -129.61096697 Delta=-1.26D-07 + NORM(A)= 0.10619038D+01 + Iteration Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 3.3593433D-06 conv= 1.00D-05. + RLE energy= -0.3483099606 + DE(Corr)= -0.34830996 E(CORR)= -129.61096695 Delta= 2.31D-08 + NORM(A)= 0.10619038D+01 + CI/CC converged in 15 iterations to DelEn= 2.31D-08 Conv= 1.00D-07 ErrA1= 3.36D-06 Conv= 1.00D-05 + Largest amplitude= 8.72D-02 + Time for triples= 1338.27 seconds. + T4(CCSD)= -0.15262328D-01 + T5(CCSD)= 0.14611276D-02 + CCSD(T)= -0.12962476815D+03 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 19:17:23 2019, MaxMem= 13421772800 cpu: 1613.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (SG) (?A) (?A) (?A) + Virtual (?A) (SG) (SG) (?A) (?A) (SG) (?A) (?A) (SG) (?B) + (?B) (?B) (PI) (PI) (SG) (SG) (?A) (?A) (DLTA) + (DLTA) (?A) (?A) (SG) (SG) (PI) (PI) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) + (PI) (SG) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -20.71310 -15.74810 -1.62256 -0.96846 -0.77869 + Alpha occ. eigenvalues -- -0.70360 -0.66039 -0.41297 + Alpha virt. eigenvalues -- 0.06958 0.09957 0.14116 0.15011 0.16336 + Alpha virt. eigenvalues -- 0.22293 0.23850 0.25173 0.38984 0.61590 + Alpha virt. eigenvalues -- 0.62618 0.62837 0.80766 0.81966 0.87308 + Alpha virt. eigenvalues -- 0.91551 0.99964 1.03198 1.07875 1.07884 + Alpha virt. eigenvalues -- 1.20068 1.23258 1.27704 1.53493 1.67240 + Alpha virt. eigenvalues -- 1.69165 2.09855 2.36192 2.36207 2.45895 + Alpha virt. eigenvalues -- 2.47052 2.79744 3.33617 3.52200 3.52215 + Alpha virt. eigenvalues -- 3.81936 3.82245 4.00024 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -20.71310 -15.74810 -1.62256 -0.96846 -0.77869 + 1 1 N 1S 0.00013 0.99752 -0.12187 0.15364 0.09287 + 2 2S -0.00022 0.01616 0.26479 -0.36056 -0.20602 + 3 3S 0.01137 -0.00265 0.09150 -0.41098 -0.40730 + 4 4S 0.00262 0.00019 0.01179 -0.05737 -0.02516 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ 0.00039 0.00311 0.19610 0.02661 0.46945 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00745 -0.00089 -0.00769 -0.00778 0.18609 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ 0.00051 -0.00017 0.00210 -0.00848 0.01074 + 14 8D 0 -0.00050 0.00100 0.03486 -0.00170 0.03625 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 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0.00000 + 44 9D-1 0.01294 0.00563 0.00731 -0.00168 + 45 9D+2 0.00001 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 N 6.568695 0.087290 + 2 O 0.087290 8.256725 + Atomic-Atomic Spin Densities. + 1 2 + 1 N 1.014540 -0.254210 + 2 O -0.254210 0.493879 + Mulliken charges and spin densities: + 1 2 + 1 N 0.344015 0.760330 + 2 O -0.344015 0.239670 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 N 0.344015 0.760330 + 2 O -0.344015 0.239670 + Electronic spatial extent (au): = 41.3580 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -0.2928 Tot= 0.2928 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -9.7539 YY= -10.7965 ZZ= -11.3119 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.8669 YY= -0.1758 ZZ= -0.6911 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 2.4855 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.2692 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.6230 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -7.5772 YYYY= -8.8831 ZZZZ= -30.7897 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -2.7434 XXZZ= -5.9795 YYZZ= -7.0381 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.574115810010D+01 E-N=-3.565645624288D+02 KE= 1.289964506472D+02 + Symmetry A1 KE= 1.183892064736D+02 + Symmetry A2 KE= 1.470121137952D-36 + Symmetry B1 KE= 3.924771369494D+00 + Symmetry B2 KE= 6.682472804164D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -20.713096 29.204062 + 2 O -15.748104 22.139681 + 3 O -1.622559 2.819612 + 4 O -0.968456 2.796262 + 5 O -0.778692 2.234987 + 6 O -0.703597 2.130397 + 7 O -0.660387 1.962386 + 8 O -0.412973 2.421679 + 9 V 0.069585 1.480364 + 10 V 0.099568 0.210098 + 11 V 0.141164 0.281389 + 12 V 0.150105 0.253675 + 13 V 0.163356 0.557200 + 14 V 0.222930 0.305826 + 15 V 0.238498 0.373871 + 16 V 0.251733 0.712198 + 17 V 0.389838 0.782060 + 18 V 0.615900 2.195522 + 19 V 0.626180 0.803509 + 20 V 0.628368 0.850736 + 21 V 0.807659 1.086724 + 22 V 0.819665 1.107529 + 23 V 0.873082 2.034886 + 24 V 0.915514 1.705804 + 25 V 0.999642 2.390451 + 26 V 1.031977 2.442047 + 27 V 1.078745 1.275959 + 28 V 1.078842 1.277281 + 29 V 1.200682 2.389754 + 30 V 1.232580 2.667915 + 31 V 1.277036 3.629567 + 32 V 1.534933 3.603562 + 33 V 1.672401 3.414386 + 34 V 1.691651 3.520920 + 35 V 2.098548 3.370360 + 36 V 2.361920 3.281399 + 37 V 2.362069 3.281435 + 38 V 2.458946 3.429419 + 39 V 2.470524 3.421106 + 40 V 2.797440 4.362613 + 41 V 3.336171 5.671758 + 42 V 3.521998 4.831287 + 43 V 3.522148 4.831603 + 44 V 3.819361 5.219230 + 45 V 3.822454 5.217163 + 46 V 4.000244 6.166786 + Total kinetic energy from orbitals= 1.314181300965D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 N(14) 0.00000 0.00000 0.00000 0.00000 + 2 O(17) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.986726 1.947884 -0.961158 + 2 Atom -0.646331 1.193056 -0.546725 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.9867 -38.056 -13.579 -12.694 1.0000 0.0000 0.0000 + 1 N(14) Bbb -0.9612 -37.070 -13.227 -12.365 0.0000 0.0000 1.0000 + Bcc 1.9479 75.126 26.807 25.059 0.0000 1.0000 0.0000 + + Baa -0.6463 46.768 16.688 15.600 1.0000 0.0000 0.0000 + 2 O(17) Bbb -0.5467 39.561 14.116 13.196 0.0000 0.0000 1.0000 + Bcc 1.1931 -86.329 -30.804 -28.796 0.0000 1.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 19:17:23 2019, MaxMem= 13421772800 cpu: 6.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\N1O1(2)\LOOS\04-Apr-2 + 019\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,2\N\O,1,1.1512 + 2729\\Version=ES64L-G09RevD.01\HF=-129.262657\MP2=-129.6079577\MP3=-12 + 9.6014506\PUHF=-129.262657\PMP2-0=-129.6079577\MP4SDQ=-129.6133722\CCS + D=-129.6109669\CCSD(T)=-129.6247681\RMSD=2.269e-09\PG=C*V [C*(N1O1)]\\ + @ + + + NOTHING MAKES A PERSON MORE PRODUCTIVE THAN THE LAST MINUTE. + Job cpu time: 0 days 0 hours 27 minutes 39.9 seconds. + File lengths (MBytes): RWF= 86 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 19:17:23 2019. diff --git a/G09/Large_core/Molecules/avdz/Na2.out b/G09/Large_core/Molecules/avdz/Na2.out new file mode 100644 index 0000000..ee50a14 --- /dev/null +++ b/G09/Large_core/Molecules/avdz/Na2.out @@ -0,0 +1,2511 @@ + Entering Gaussian System, Link 0=g09 + Input=Na2.inp + Output=Na2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-110463.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 110464. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 19:17:23 2019, MaxMem= 13421772800 cpu: 1.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Na + Na 1 R + Variables: + R 3.01496 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 23 23 + AtmWgt= 22.9897697 22.9897697 + NucSpn= 3 3 + AtZEff= 0.0000000 0.0000000 + NQMom= 10.4000000 10.4000000 + NMagM= 2.2175200 2.2175200 + AtZNuc= 11.0000000 11.0000000 + Leave Link 101 at Thu Apr 4 19:17:23 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 11 0 0.000000 0.000000 0.000000 + 2 11 0 0.000000 0.000000 3.014958 + --------------------------------------------------------------------- + Stoichiometry Na2 + Framework group D*H[C*(Na.Na)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 11 0 0.000000 0.000000 1.507479 + 2 11 0 0.000000 0.000000 -1.507479 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 4.8367086 4.8367086 + Leave Link 202 at Thu Apr 4 19:17:23 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 20 primitive shells out of 106 were deleted. + AO basis set (Overlap normalization): + Atom Na1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 2.848722839022 + 0.3170000000D+05 0.4576968739D-03 + 0.4755000000D+04 0.3541553722D-02 + 0.1082000000D+04 0.1821428338D-01 + 0.3064000000D+03 0.7147404359D-01 + 0.9953000000D+02 0.2117356273D+00 + 0.3542000000D+02 0.4147602122D+00 + 0.1330000000D+02 0.3709987233D+00 + 0.4392000000D+01 0.6338688302D-01 + 0.5889000000D+00 0.6939680803D-02 + Atom Na1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 2.848722839022 + 0.1082000000D+04 -0.4526150790D-04 + 0.3064000000D+03 -0.5966383369D-03 + 0.9953000000D+02 -0.5970014817D-02 + 0.3542000000D+02 -0.3483655995D-01 + 0.1330000000D+02 -0.9981709905D-01 + 0.4392000000D+01 0.9835167592D-01 + 0.1676000000D+01 0.5860734427D+00 + 0.5889000000D+00 0.4323455809D+00 + Atom Na1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 2.848722839022 + 0.1082000000D+04 0.1131296858D-04 + 0.3064000000D+03 -0.4558907345D-04 + 0.3542000000D+02 -0.1922093388D-02 + 0.1330000000D+02 -0.1365091354D-02 + 0.4392000000D+01 -0.4329042791D-02 + 0.1676000000D+01 0.1538630902D-01 + 0.5889000000D+00 -0.1890802127D+00 + 0.5640000000D-01 0.1064412228D+01 + Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 2.848722839022 + 0.2307000000D-01 0.1000000000D+01 + Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 2.848722839022 + 0.7245400000D-02 0.1000000000D+01 + Atom Na1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 2.848722839022 + 0.1381000000D+03 0.5803313987D-02 + 0.3224000000D+02 0.4162329754D-01 + 0.9985000000D+01 0.1630754189D+00 + 0.3484000000D+01 0.3598154996D+00 + 0.1231000000D+01 0.4506550210D+00 + 0.4177000000D+00 0.2276666773D+00 + Atom Na1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 2.848722839022 + 0.3224000000D+02 0.2244409400D-03 + 0.9985000000D+01 -0.1037541740D-02 + 0.3484000000D+01 0.1672012306D-02 + 0.1231000000D+01 -0.1614034108D-01 + 0.4177000000D+00 0.1370817258D-01 + 0.6513000000D-01 0.9966411495D+00 + Atom Na1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 2.848722839022 + 0.2053000000D-01 0.1000000000D+01 + Atom Na1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 2.848722839022 + 0.6157530000D-02 0.1000000000D+01 + Atom Na1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 2.848722839022 + 0.9730000000D-01 0.1000000000D+01 + Atom Na1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 2.848722839022 + 0.4674443000D-01 0.1000000000D+01 + Atom Na2 Shell 12 S 9 bf 28 - 28 0.000000000000 0.000000000000 -2.848722839022 + 0.3170000000D+05 0.4576968739D-03 + 0.4755000000D+04 0.3541553722D-02 + 0.1082000000D+04 0.1821428338D-01 + 0.3064000000D+03 0.7147404359D-01 + 0.9953000000D+02 0.2117356273D+00 + 0.3542000000D+02 0.4147602122D+00 + 0.1330000000D+02 0.3709987233D+00 + 0.4392000000D+01 0.6338688302D-01 + 0.5889000000D+00 0.6939680803D-02 + Atom Na2 Shell 13 S 8 bf 29 - 29 0.000000000000 0.000000000000 -2.848722839022 + 0.1082000000D+04 -0.4526150790D-04 + 0.3064000000D+03 -0.5966383369D-03 + 0.9953000000D+02 -0.5970014817D-02 + 0.3542000000D+02 -0.3483655995D-01 + 0.1330000000D+02 -0.9981709905D-01 + 0.4392000000D+01 0.9835167592D-01 + 0.1676000000D+01 0.5860734427D+00 + 0.5889000000D+00 0.4323455809D+00 + Atom Na2 Shell 14 S 8 bf 30 - 30 0.000000000000 0.000000000000 -2.848722839022 + 0.1082000000D+04 0.1131296858D-04 + 0.3064000000D+03 -0.4558907345D-04 + 0.3542000000D+02 -0.1922093388D-02 + 0.1330000000D+02 -0.1365091354D-02 + 0.4392000000D+01 -0.4329042791D-02 + 0.1676000000D+01 0.1538630902D-01 + 0.5889000000D+00 -0.1890802127D+00 + 0.5640000000D-01 0.1064412228D+01 + Atom Na2 Shell 15 S 1 bf 31 - 31 0.000000000000 0.000000000000 -2.848722839022 + 0.2307000000D-01 0.1000000000D+01 + Atom Na2 Shell 16 S 1 bf 32 - 32 0.000000000000 0.000000000000 -2.848722839022 + 0.7245400000D-02 0.1000000000D+01 + Atom Na2 Shell 17 P 6 bf 33 - 35 0.000000000000 0.000000000000 -2.848722839022 + 0.1381000000D+03 0.5803313987D-02 + 0.3224000000D+02 0.4162329754D-01 + 0.9985000000D+01 0.1630754189D+00 + 0.3484000000D+01 0.3598154996D+00 + 0.1231000000D+01 0.4506550210D+00 + 0.4177000000D+00 0.2276666773D+00 + Atom Na2 Shell 18 P 6 bf 36 - 38 0.000000000000 0.000000000000 -2.848722839022 + 0.3224000000D+02 0.2244409400D-03 + 0.9985000000D+01 -0.1037541740D-02 + 0.3484000000D+01 0.1672012306D-02 + 0.1231000000D+01 -0.1614034108D-01 + 0.4177000000D+00 0.1370817258D-01 + 0.6513000000D-01 0.9966411495D+00 + Atom Na2 Shell 19 P 1 bf 39 - 41 0.000000000000 0.000000000000 -2.848722839022 + 0.2053000000D-01 0.1000000000D+01 + Atom Na2 Shell 20 P 1 bf 42 - 44 0.000000000000 0.000000000000 -2.848722839022 + 0.6157530000D-02 0.1000000000D+01 + Atom Na2 Shell 21 D 1 bf 45 - 49 0.000000000000 0.000000000000 -2.848722839022 + 0.9730000000D-01 0.1000000000D+01 + Atom Na2 Shell 22 D 1 bf 50 - 54 0.000000000000 0.000000000000 -2.848722839022 + 0.4674443000D-01 0.1000000000D+01 + There are 15 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 6 symmetry adapted cartesian basis functions of B2G symmetry. + There are 6 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 15 symmetry adapted cartesian basis functions of B1U symmetry. + There are 6 symmetry adapted cartesian basis functions of B2U symmetry. + There are 6 symmetry adapted cartesian basis functions of B3U symmetry. + There are 13 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 6 symmetry adapted basis functions of B2G symmetry. + There are 6 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 13 symmetry adapted basis functions of B1U symmetry. + There are 6 symmetry adapted basis functions of B2U symmetry. + There are 6 symmetry adapted basis functions of B3U symmetry. + 54 basis functions, 162 primitive gaussians, 58 cartesian basis functions + 11 alpha electrons 11 beta electrons + nuclear repulsion energy 21.2375873045 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 19:17:24 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 54 RedAO= T EigKep= 7.00D-04 NBF= 13 2 6 6 2 13 6 6 + NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 6 6 2 13 6 6 + Leave Link 302 at Thu Apr 4 19:17:24 2019, MaxMem= 13421772800 cpu: 3.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 19:17:24 2019, MaxMem= 13421772800 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 6.16D-03 ExpMax= 3.17D+04 ExpMxC= 1.08D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -323.299788777604 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) + (PIG) (PIG) (SGG) + Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (SGU) + (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) + (DLTG) (SGG) (PIU) (PIU) (SGG) (PIU) (PIU) (DLTU) + (DLTU) (PIG) (PIG) (SGU) (SGU) (PIG) (PIG) (SGG) + (PIU) (PIU) (DLTG) (DLTG) (SGU) (DLTU) (DLTU) + (SGG) (PIG) (PIG) (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Thu Apr 4 19:17:24 2019, MaxMem= 13421772800 cpu: 3.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2013093. + IVT= 30698 IEndB= 30698 NGot= 13421772800 MDV= 13421440317 + LenX= 13421440317 LenY= 13421436512 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -323.692548114972 + DIIS: error= 1.35D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -323.692548114972 IErMin= 1 ErrMin= 1.35D-02 + ErrMax= 1.35D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.30D-03 BMatP= 9.30D-03 + IDIUse=3 WtCom= 8.65D-01 WtEn= 1.35D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.183 Goal= None Shift= 0.000 + GapD= 0.183 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=7.15D-03 MaxDP=9.98D-02 OVMax= 6.34D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -323.697770439659 Delta-E= -0.005222324687 Rises=F Damp=T + DIIS: error= 7.00D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -323.697770439659 IErMin= 2 ErrMin= 7.00D-03 + ErrMax= 7.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-03 BMatP= 9.30D-03 + IDIUse=3 WtCom= 9.30D-01 WtEn= 7.00D-02 + Coeff-Com: -0.113D+01 0.213D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.105D+01 0.205D+01 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=4.04D-03 MaxDP=5.46D-02 DE=-5.22D-03 OVMax= 2.56D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -323.704208205876 Delta-E= -0.006437766217 Rises=F Damp=F + DIIS: error= 6.02D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -323.704208205876 IErMin= 3 ErrMin= 6.02D-04 + ErrMax= 6.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.28D-06 BMatP= 2.66D-03 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.02D-03 + Coeff-Com: 0.379D+00-0.737D+00 0.136D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.377D+00-0.732D+00 0.136D+01 + Gap= 0.168 Goal= None Shift= 0.000 + RMSDP=2.71D-04 MaxDP=4.37D-03 DE=-6.44D-03 OVMax= 1.17D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -323.704267099191 Delta-E= -0.000058893315 Rises=F Damp=F + DIIS: error= 1.19D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -323.704267099191 IErMin= 4 ErrMin= 1.19D-04 + ErrMax= 1.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 6.28D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 + Coeff-Com: -0.564D-01 0.111D+00-0.314D+00 0.126D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.563D-01 0.111D+00-0.313D+00 0.126D+01 + Gap= 0.168 Goal= None Shift= 0.000 + RMSDP=4.72D-05 MaxDP=7.22D-04 DE=-5.89D-05 OVMax= 2.10D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -323.704268781725 Delta-E= -0.000001682534 Rises=F Damp=F + DIIS: error= 2.71D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -323.704268781725 IErMin= 5 ErrMin= 2.71D-05 + ErrMax= 2.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-09 BMatP= 1.34D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.231D-01-0.456D-01 0.136D+00-0.613D+00 0.150D+01 + Coeff: 0.231D-01-0.456D-01 0.136D+00-0.613D+00 0.150D+01 + Gap= 0.168 Goal= None Shift= 0.000 + RMSDP=1.46D-05 MaxDP=1.43D-04 DE=-1.68D-06 OVMax= 4.46D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -323.704268851605 Delta-E= -0.000000069879 Rises=F Damp=F + DIIS: error= 2.95D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -323.704268851605 IErMin= 6 ErrMin= 2.95D-06 + ErrMax= 2.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.57D-11 BMatP= 5.23D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.340D-02 0.675D-02-0.213D-01 0.949D-01-0.305D+00 0.123D+01 + Coeff: -0.340D-02 0.675D-02-0.213D-01 0.949D-01-0.305D+00 0.123D+01 + Gap= 0.168 Goal= None Shift= 0.000 + RMSDP=1.59D-06 MaxDP=1.44D-05 DE=-6.99D-08 OVMax= 5.50D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -323.704268852588 Delta-E= -0.000000000983 Rises=F Damp=F + DIIS: error= 5.64D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -323.704268852588 IErMin= 7 ErrMin= 5.64D-07 + ErrMax= 5.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-12 BMatP= 7.57D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.924D-03-0.183D-02 0.591D-02-0.257D-01 0.989D-01-0.562D+00 + Coeff-Com: 0.148D+01 + Coeff: 0.924D-03-0.183D-02 0.591D-02-0.257D-01 0.989D-01-0.562D+00 + Coeff: 0.148D+01 + Gap= 0.168 Goal= None Shift= 0.000 + RMSDP=2.63D-07 MaxDP=3.69D-06 DE=-9.83D-10 OVMax= 1.20D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -323.704268852633 Delta-E= -0.000000000045 Rises=F Damp=F + DIIS: error= 6.16D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -323.704268852633 IErMin= 8 ErrMin= 6.16D-08 + ErrMax= 6.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-14 BMatP= 3.09D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.866D-04 0.172D-03-0.537D-03 0.228D-02-0.104D-01 0.660D-01 + Coeff-Com: -0.265D+00 0.121D+01 + Coeff: -0.866D-04 0.172D-03-0.537D-03 0.228D-02-0.104D-01 0.660D-01 + Coeff: -0.265D+00 0.121D+01 + Gap= 0.168 Goal= None Shift= 0.000 + RMSDP=2.94D-08 MaxDP=4.02D-07 DE=-4.48D-11 OVMax= 1.47D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -323.704268852634 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 4.55D-09 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -323.704268852634 IErMin= 9 ErrMin= 4.55D-09 + ErrMax= 4.55D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-16 BMatP= 3.53D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.219D-04-0.435D-04 0.132D-03-0.544D-03 0.265D-02-0.171D-01 + Coeff-Com: 0.691D-01-0.350D+00 0.130D+01 + Coeff: 0.219D-04-0.435D-04 0.132D-03-0.544D-03 0.265D-02-0.171D-01 + Coeff: 0.691D-01-0.350D+00 0.130D+01 + Gap= 0.168 Goal= None Shift= 0.000 + RMSDP=4.22D-09 MaxDP=5.41D-08 DE=-1.59D-12 OVMax= 1.07D-07 + + SCF Done: E(ROHF) = -323.704268853 A.U. after 9 cycles + NFock= 9 Conv=0.42D-08 -V/T= 1.9999 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 3.237472141537D+02 PE=-8.222822240960D+02 EE= 1.535931537852D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Thu Apr 4 19:17:25 2019, MaxMem= 13421772800 cpu: 10.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 6.16D-03 ExpMax= 3.17D+04 ExpMxC= 1.08D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.04D-04 + Largest core mixing into a valence orbital is 7.72D-05 + Largest valence mixing into a core orbital is 1.04D-04 + Largest core mixing into a valence orbital is 7.72D-05 + Range of M.O.s used for correlation: 11 54 + NBasis= 54 NAE= 11 NBE= 11 NFC= 10 NFV= 0 + NROrb= 44 NOA= 1 NOB= 1 NVA= 43 NVB= 43 + + **** Warning!!: The largest alpha MO coefficient is 0.22313718D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.22313718D+02 + + Singles contribution to E2= -0.1138411414D-16 + Leave Link 801 at Thu Apr 4 19:17:25 2019, MaxMem= 13421772800 cpu: 5.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 1 LenV= 13421526291 + LASXX= 5488 LTotXX= 5488 LenRXX= 11548 + LTotAB= 6060 MaxLAS= 41976 LenRXY= 0 + NonZer= 17036 LenScr= 720896 LnRSAI= 41976 + LnScr1= 720896 LExtra= 0 Total= 1495316 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 1 LenV= 13421526291 + LASXX= 5488 LTotXX= 5488 LenRXX= 11240 + LTotAB= 5752 MaxLAS= 41976 LenRXY= 0 + NonZer= 16728 LenScr= 720896 LnRSAI= 41976 + LnScr1= 720896 LExtra= 0 Total= 1495008 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.3254100951D-01 E2= -0.1746117965D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1016140251D+01 + E2 = -0.1746117965D-01 EUMP2 = -0.32372173003228D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.32370426885D+03 E(PMP2)= -0.32372173003D+03 + Leave Link 804 at Thu Apr 4 19:17:25 2019, MaxMem= 13421772800 cpu: 3.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 10 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1930757. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.57702668D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 6.6781787D-03 conv= 1.00D-05. + RLE energy= -0.0169108825 + E3= -0.52020624D-02 EROMP3= -0.32372693209D+03 + E4(SDQ)= -0.20969657D-02 ROMP4(SDQ)= -0.32372902906D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.16892975E-01 E(Corr)= -323.72116183 + NORM(A)= 0.10150525D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.1947716D-02 conv= 1.00D-05. + RLE energy= -0.0173006823 + DE(Corr)= -0.21945984E-01 E(CORR)= -323.72621484 Delta=-5.05D-03 + NORM(A)= 0.10158436D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.9228122D-02 conv= 1.00D-05. + RLE energy= -0.0184469666 + DE(Corr)= -0.22120772E-01 E(CORR)= -323.72638962 Delta=-1.75D-04 + NORM(A)= 0.10184744D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.0873206D-02 conv= 1.00D-05. + RLE energy= -0.0364963089 + DE(Corr)= -0.22670122E-01 E(CORR)= -323.72693898 Delta=-5.49D-04 + NORM(A)= 0.10996498D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 8.3948916D-02 conv= 1.00D-05. + RLE energy= -0.0275484424 + DE(Corr)= -0.30707054E-01 E(CORR)= -323.73497591 Delta=-8.04D-03 + NORM(A)= 0.10504096D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 8.9656897D-03 conv= 1.00D-05. + RLE energy= -0.0262379807 + DE(Corr)= -0.26900580E-01 E(CORR)= -323.73116943 Delta= 3.81D-03 + NORM(A)= 0.10448149D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.5409768D-03 conv= 1.00D-05. + RLE energy= -0.0263991579 + DE(Corr)= -0.26323108E-01 E(CORR)= -323.73059196 Delta= 5.77D-04 + NORM(A)= 0.10456028D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.6617483D-04 conv= 1.00D-05. + RLE energy= -0.0263894015 + DE(Corr)= -0.26399773E-01 E(CORR)= -323.73066863 Delta=-7.67D-05 + NORM(A)= 0.10455639D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0112498D-04 conv= 1.00D-05. + RLE energy= -0.0263985889 + DE(Corr)= -0.26394456E-01 E(CORR)= -323.73066331 Delta= 5.32D-06 + NORM(A)= 0.10456094D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.2729339D-05 conv= 1.00D-05. + RLE energy= -0.0263990441 + DE(Corr)= -0.26398783E-01 E(CORR)= -323.73066764 Delta=-4.33D-06 + NORM(A)= 0.10456123D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.0018833D-05 conv= 1.00D-05. + RLE energy= -0.0263990911 + DE(Corr)= -0.26399046E-01 E(CORR)= -323.73066790 Delta=-2.62D-07 + NORM(A)= 0.10456127D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.3923749D-06 conv= 1.00D-05. + RLE energy= -0.0263990597 + DE(Corr)= -0.26399074E-01 E(CORR)= -323.73066793 Delta=-2.88D-08 + NORM(A)= 0.10456126D+01 + CI/CC converged in 12 iterations to DelEn=-2.88D-08 Conv= 1.00D-07 ErrA1= 3.39D-06 Conv= 1.00D-05 + Largest amplitude= 7.94D-02 + Time for triples= 0.03 seconds. + T4(CCSD)= 0.00000000D+00 + T5(CCSD)= 0.00000000D+00 + CCSD(T)= -0.32373066793D+03 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 19:17:30 2019, MaxMem= 13421772800 cpu: 103.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) (SGU) (SGG) + Virtual (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) + (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGU) (DLTG) + (DLTG) (SGG) (PIU) (PIU) (SGG) (DLTU) (DLTU) (PIG) + (PIG) (PIU) (PIU) (SGU) (SGU) (PIG) (PIG) (SGG) + (PIU) (PIU) (DLTG) (DLTG) (SGU) (DLTU) (DLTU) + (SGG) (PIG) (PIG) (SGU) + The electronic state is 1-SGG. + Alpha occ. eigenvalues -- -40.46187 -40.46187 -2.78278 -2.78264 -1.50455 + Alpha occ. eigenvalues -- -1.50304 -1.50304 -1.50270 -1.50270 -1.50231 + Alpha occ. eigenvalues -- -0.16685 + Alpha virt. eigenvalues -- 0.00082 0.01156 0.01197 0.01197 0.01510 + Alpha virt. eigenvalues -- 0.01913 0.01913 0.02759 0.04159 0.04159 + Alpha virt. eigenvalues -- 0.04846 0.05426 0.06653 0.06653 0.08067 + Alpha virt. eigenvalues -- 0.12800 0.12800 0.14418 0.14838 0.14838 + Alpha virt. eigenvalues -- 0.16413 0.16614 0.16614 0.16864 0.16864 + Alpha virt. eigenvalues -- 0.17812 0.17812 0.18237 0.19815 0.26016 + Alpha virt. eigenvalues -- 0.26016 0.31885 0.37967 0.37967 0.38145 + Alpha virt. eigenvalues -- 0.38145 0.39309 0.42910 0.42910 0.45817 + Alpha virt. eigenvalues -- 0.49908 0.49908 0.80471 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGU)--O (SGG)--O (SGG)--O (SGU)--O (SGG)--O + Eigenvalues -- -40.46187 -40.46187 -2.78278 -2.78264 -1.50455 + 1 1 Na 1S 0.70893 0.70893 -0.17337 -0.17336 0.00087 + 2 2S -0.00762 -0.00754 0.72913 0.73004 -0.00337 + 3 3S -0.00138 -0.00042 0.01133 0.01936 0.00123 + 4 4S 0.00028 0.00030 -0.00691 -0.01395 -0.00180 + 5 5S -0.00035 -0.00006 0.00126 0.01365 0.00071 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00002 0.00002 0.00427 0.00426 0.70526 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00103 -0.00001 0.00027 -0.00796 0.00741 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ -0.00007 -0.00007 0.00139 0.00283 -0.00331 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00007 0.00005 -0.00101 -0.00277 0.00140 + 18 10D 0 -0.00036 -0.00004 0.00106 0.00261 -0.00044 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00008 0.00008 -0.00180 0.00065 0.00033 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Na 1S -0.70893 0.70893 -0.17337 0.17336 0.00087 + 29 2S 0.00762 -0.00754 0.72913 -0.73004 -0.00337 + 30 3S 0.00138 -0.00042 0.01133 -0.01936 0.00123 + 31 4S -0.00028 0.00030 -0.00691 0.01395 -0.00180 + 32 5S 0.00035 -0.00006 0.00126 -0.01365 0.00071 + 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 6PZ 0.00002 -0.00002 -0.00427 0.00426 -0.70526 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 7PZ 0.00103 0.00001 -0.00027 -0.00796 -0.00741 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8PZ -0.00007 0.00007 -0.00139 0.00283 0.00331 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9PZ 0.00007 -0.00005 0.00101 -0.00277 -0.00140 + 45 10D 0 0.00036 -0.00004 0.00106 -0.00261 -0.00044 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00008 0.00008 -0.00180 -0.00065 0.00033 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (PIU)--O (PIU)--O (PIG)--O (PIG)--O (SGU)--O + Eigenvalues -- -1.50304 -1.50304 -1.50270 -1.50270 -1.50231 + 1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00127 + 2 2S 0.00000 0.00000 0.00000 0.00000 -0.00492 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.00931 + 4 4S 0.00000 0.00000 0.00000 0.00000 -0.01756 + 5 5S 0.00000 0.00000 0.00000 0.00000 -0.00057 + 6 6PX 0.00000 0.70603 0.00000 0.70630 0.00000 + 7 6PY 0.70603 0.00000 0.70630 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.70674 + 9 7PX 0.00000 0.00645 0.00000 0.00703 0.00000 + 10 7PY 0.00645 0.00000 0.00703 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00085 + 12 8PX 0.00000 -0.00190 0.00000 0.00009 0.00000 + 13 8PY -0.00190 0.00000 0.00009 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00621 + 15 9PX 0.00000 0.00055 0.00000 0.00045 0.00000 + 16 9PY 0.00055 0.00000 0.00045 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00011 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00484 + 19 10D+1 0.00000 0.00028 0.00000 0.00214 0.00000 + 20 10D-1 0.00028 0.00000 0.00214 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0.00000 0.00000 + 44 9PZ -0.00018 0.00000 0.00000 0.00031 + 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00090 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 -0.00107 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 10D+1 0.00001 + 47 10D-1 0.00000 0.00001 + 48 10D+2 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00212 + 51 11D+1 -0.00001 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 + 51 11D+1 0.00002 + 52 11D-1 0.00000 0.00002 + 53 11D+2 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Na 1S 1.99998 0.99999 0.99999 0.00000 + 2 2S 2.00064 1.00032 1.00032 0.00000 + 3 3S 0.58827 0.29414 0.29414 0.00000 + 4 4S 0.36659 0.18330 0.18330 0.00000 + 5 5S 0.01253 0.00626 0.00626 0.00000 + 6 6PX 1.99728 0.99864 0.99864 0.00000 + 7 6PY 1.99728 0.99864 0.99864 0.00000 + 8 6PZ 1.99698 0.99849 0.99849 0.00000 + 9 7PX 0.00306 0.00153 0.00153 0.00000 + 10 7PY 0.00306 0.00153 0.00153 0.00000 + 11 7PZ 0.04354 0.02177 0.02177 0.00000 + 12 8PX -0.00020 -0.00010 -0.00010 0.00000 + 13 8PY -0.00020 -0.00010 -0.00010 0.00000 + 14 8PZ -0.00746 -0.00373 -0.00373 0.00000 + 15 9PX 0.00002 0.00001 0.00001 0.00000 + 16 9PY 0.00002 0.00001 0.00001 0.00000 + 17 9PZ 0.00511 0.00255 0.00255 0.00000 + 18 10D 0 0.00451 0.00225 0.00225 0.00000 + 19 10D+1 0.00013 0.00007 0.00007 0.00000 + 20 10D-1 0.00013 0.00007 0.00007 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.01069 -0.00535 -0.00535 0.00000 + 24 11D+1 -0.00030 -0.00015 -0.00015 0.00000 + 25 11D-1 -0.00030 -0.00015 -0.00015 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + 28 2 Na 1S 1.99998 0.99999 0.99999 0.00000 + 29 2S 2.00064 1.00032 1.00032 0.00000 + 30 3S 0.58827 0.29414 0.29414 0.00000 + 31 4S 0.36659 0.18330 0.18330 0.00000 + 32 5S 0.01253 0.00626 0.00626 0.00000 + 33 6PX 1.99728 0.99864 0.99864 0.00000 + 34 6PY 1.99728 0.99864 0.99864 0.00000 + 35 6PZ 1.99698 0.99849 0.99849 0.00000 + 36 7PX 0.00306 0.00153 0.00153 0.00000 + 37 7PY 0.00306 0.00153 0.00153 0.00000 + 38 7PZ 0.04354 0.02177 0.02177 0.00000 + 39 8PX -0.00020 -0.00010 -0.00010 0.00000 + 40 8PY -0.00020 -0.00010 -0.00010 0.00000 + 41 8PZ -0.00746 -0.00373 -0.00373 0.00000 + 42 9PX 0.00002 0.00001 0.00001 0.00000 + 43 9PY 0.00002 0.00001 0.00001 0.00000 + 44 9PZ 0.00511 0.00255 0.00255 0.00000 + 45 10D 0 0.00451 0.00225 0.00225 0.00000 + 46 10D+1 0.00013 0.00007 0.00007 0.00000 + 47 10D-1 0.00013 0.00007 0.00007 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 -0.01069 -0.00535 -0.00535 0.00000 + 51 11D+1 -0.00030 -0.00015 -0.00015 0.00000 + 52 11D-1 -0.00030 -0.00015 -0.00015 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Na 10.638618 0.361382 + 2 Na 0.361382 10.638618 + Atomic-Atomic Spin Densities. + 1 2 + 1 Na 0.000000 0.000000 + 2 Na 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Na 0.000000 0.000000 + 2 Na 0.000000 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Na 0.000000 0.000000 + 2 Na 0.000000 0.000000 + Electronic spatial extent (au): = 222.9140 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -24.8829 YY= -24.8829 ZZ= -9.9255 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -4.9858 YY= -4.9858 ZZ= 9.9716 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -125.5483 YYYY= -125.5483 ZZZZ= -255.2675 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -41.8494 XXZZ= -72.1661 YYZZ= -72.1661 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.123758730448D+01 E-N=-8.222822242240D+02 KE= 3.237472141537D+02 + Symmetry AG KE= 1.385967290562D+02 + Symmetry B1G KE= 9.040970298824D-37 + Symmetry B2G KE= 1.178216628359D+01 + Symmetry B3G KE= 1.178216628359D+01 + Symmetry AU KE= 3.034381107999D-36 + Symmetry B1U KE= 1.380401002533D+02 + Symmetry B2U KE= 1.177302613848D+01 + Symmetry B3U KE= 1.177302613848D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGU)--O -40.461871 56.272256 + 2 (SGG)--O -40.461870 56.272023 + 3 (SGG)--O -2.782778 6.842204 + 4 (SGU)--O -2.782644 6.847361 + 5 (SGG)--O -1.504546 5.872806 + 6 (PIU)--O -1.503041 5.886513 + 7 (PIU)--O -1.503041 5.886513 + 8 (PIG)--O -1.502702 5.891083 + 9 (PIG)--O -1.502702 5.891083 + 10 (SGU)--O -1.502309 5.900433 + 11 (SGG)--O -0.166847 0.311332 + 12 (SGU)--V 0.000823 0.086284 + 13 (SGG)--V 0.011557 0.023372 + 14 (PIU)--V 0.011969 0.022291 + 15 (PIU)--V 0.011969 0.022291 + 16 (SGU)--V 0.015096 0.061366 + 17 (PIG)--V 0.019134 0.020437 + 18 (PIG)--V 0.019134 0.020437 + 19 (SGG)--V 0.027586 0.044398 + 20 (PIU)--V 0.041588 0.090226 + 21 (PIU)--V 0.041588 0.090226 + 22 (SGU)--V 0.048463 0.105987 + 23 (SGG)--V 0.054262 0.105916 + 24 (PIG)--V 0.066532 0.085754 + 25 (PIG)--V 0.066532 0.085754 + 26 (SGU)--V 0.080670 0.163765 + 27 (DLTG)--V 0.127996 0.135824 + 28 (DLTG)--V 0.127996 0.135824 + 29 (SGG)--V 0.144182 0.275487 + 30 (PIU)--V 0.148384 0.229454 + 31 (PIU)--V 0.148384 0.229454 + 32 (SGG)--V 0.164127 0.436374 + 33 (DLTU)--V 0.166139 0.174934 + 34 (DLTU)--V 0.166139 0.174934 + 35 (PIG)--V 0.168636 0.256628 + 36 (PIG)--V 0.168636 0.256628 + 37 (PIU)--V 0.178120 0.335693 + 38 (PIU)--V 0.178120 0.335693 + 39 (SGU)--V 0.182373 0.237255 + 40 (SGU)--V 0.198152 0.371217 + 41 (PIG)--V 0.260156 0.469141 + 42 (PIG)--V 0.260156 0.469141 + 43 (SGG)--V 0.318848 0.484725 + 44 (PIU)--V 0.379672 0.455223 + 45 (PIU)--V 0.379672 0.455223 + 46 (DLTG)--V 0.381455 0.443779 + 47 (DLTG)--V 0.381455 0.443779 + 48 (SGU)--V 0.393089 0.610566 + 49 (DLTU)--V 0.429103 0.497379 + 50 (DLTU)--V 0.429103 0.497379 + 51 (SGG)--V 0.458169 0.581127 + 52 (PIG)--V 0.499085 0.578172 + 53 (PIG)--V 0.499085 0.578172 + 54 (SGU)--V 0.804709 1.030950 + Total kinetic energy from orbitals= 3.237472141537D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Na(23) 0.00000 0.00000 0.00000 0.00000 + 2 Na(23) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Na(23) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 Na(23) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 19:17:30 2019, MaxMem= 13421772800 cpu: 4.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\Na2\LOOS\04-Apr-2019\ + 0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\Na\Na,1,3.014958 + 4\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-323.7042689\MP2=-323.72173 + \MP3=-323.7269321\PUHF=-323.7042689\PMP2-0=-323.72173\MP4SDQ=-323.7290 + 291\CCSD=-323.7306679\CCSD(T)=-323.7306679\RMSD=4.225e-09\PG=D*H [C*(N + a1.Na1)]\\@ + + + THE FIRST MORNING OF CREATION WROTE WHAT THE LAST DAWN OF + RECKONING SHALL READ. -- OMAR KHAYYAM + Job cpu time: 0 days 0 hours 2 minutes 25.7 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 19:17:30 2019. diff --git a/G09/Large_core/Molecules/avdz/NaCl.out b/G09/Large_core/Molecules/avdz/NaCl.out new file mode 100644 index 0000000..9926b28 --- /dev/null +++ b/G09/Large_core/Molecules/avdz/NaCl.out @@ -0,0 +1,2503 @@ + Entering Gaussian System, Link 0=g09 + Input=NaCl.inp + Output=NaCl.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-110764.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 110765. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 19:17:30 2019, MaxMem= 13421772800 cpu: 1.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Na + Cl 1 NaCl + Variables: + NaCl 2.36076 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 23 35 + AtmWgt= 22.9897697 34.9688527 + NucSpn= 3 3 + AtZEff= 0.0000000 0.0000000 + NQMom= 10.4000000 -8.1650000 + NMagM= 2.2175200 0.8218740 + AtZNuc= 11.0000000 17.0000000 + Leave Link 101 at Thu Apr 4 19:17:30 2019, MaxMem= 13421772800 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 11 0 0.000000 0.000000 0.000000 + 2 17 0 0.000000 0.000000 2.360764 + --------------------------------------------------------------------- + Stoichiometry ClNa + Framework group C*V[C*(NaCl)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 11 0 0.000000 0.000000 -1.433321 + 2 17 0 0.000000 0.000000 0.927443 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 6.5375350 6.5375350 + Leave Link 202 at Thu Apr 4 19:17:30 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 20 primitive shells out of 106 were deleted. + AO basis set (Overlap normalization): + Atom Na1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 -2.708584379981 + 0.3170000000D+05 0.4576968739D-03 + 0.4755000000D+04 0.3541553722D-02 + 0.1082000000D+04 0.1821428338D-01 + 0.3064000000D+03 0.7147404359D-01 + 0.9953000000D+02 0.2117356273D+00 + 0.3542000000D+02 0.4147602122D+00 + 0.1330000000D+02 0.3709987233D+00 + 0.4392000000D+01 0.6338688302D-01 + 0.5889000000D+00 0.6939680803D-02 + Atom Na1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 -2.708584379981 + 0.1082000000D+04 -0.4526150790D-04 + 0.3064000000D+03 -0.5966383369D-03 + 0.9953000000D+02 -0.5970014817D-02 + 0.3542000000D+02 -0.3483655995D-01 + 0.1330000000D+02 -0.9981709905D-01 + 0.4392000000D+01 0.9835167592D-01 + 0.1676000000D+01 0.5860734427D+00 + 0.5889000000D+00 0.4323455809D+00 + Atom Na1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 -2.708584379981 + 0.1082000000D+04 0.1131296858D-04 + 0.3064000000D+03 -0.4558907345D-04 + 0.3542000000D+02 -0.1922093388D-02 + 0.1330000000D+02 -0.1365091354D-02 + 0.4392000000D+01 -0.4329042791D-02 + 0.1676000000D+01 0.1538630902D-01 + 0.5889000000D+00 -0.1890802127D+00 + 0.5640000000D-01 0.1064412228D+01 + Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -2.708584379981 + 0.2307000000D-01 0.1000000000D+01 + Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 -2.708584379981 + 0.7245400000D-02 0.1000000000D+01 + Atom Na1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 -2.708584379981 + 0.1381000000D+03 0.5803313987D-02 + 0.3224000000D+02 0.4162329754D-01 + 0.9985000000D+01 0.1630754189D+00 + 0.3484000000D+01 0.3598154996D+00 + 0.1231000000D+01 0.4506550210D+00 + 0.4177000000D+00 0.2276666773D+00 + Atom Na1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 -2.708584379981 + 0.3224000000D+02 0.2244409400D-03 + 0.9985000000D+01 -0.1037541740D-02 + 0.3484000000D+01 0.1672012306D-02 + 0.1231000000D+01 -0.1614034108D-01 + 0.4177000000D+00 0.1370817258D-01 + 0.6513000000D-01 0.9966411495D+00 + Atom Na1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 -2.708584379981 + 0.2053000000D-01 0.1000000000D+01 + Atom Na1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 -2.708584379981 + 0.6157530000D-02 0.1000000000D+01 + Atom Na1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 -2.708584379981 + 0.9730000000D-01 0.1000000000D+01 + Atom Na1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 -2.708584379981 + 0.4674443000D-01 0.1000000000D+01 + Atom Cl2 Shell 12 S 9 bf 28 - 28 0.000000000000 0.000000000000 1.752613422340 + 0.1279000000D+06 0.2408031561D-03 + 0.1917000000D+05 0.1868281399D-02 + 0.4363000000D+04 0.9694154040D-02 + 0.1236000000D+04 0.3925828587D-01 + 0.4036000000D+03 0.1257356400D+00 + 0.1457000000D+03 0.2988351996D+00 + 0.5681000000D+02 0.4208754485D+00 + 0.2323000000D+02 0.2365405891D+00 + 0.6644000000D+01 0.2173229091D-01 + Atom Cl2 Shell 13 S 8 bf 29 - 29 0.000000000000 0.000000000000 1.752613422340 + 0.4363000000D+04 -0.5509651144D-04 + 0.1236000000D+04 -0.1827052095D-03 + 0.4036000000D+03 -0.3349963673D-02 + 0.1457000000D+03 -0.1551112657D-01 + 0.5681000000D+02 -0.8105480450D-01 + 0.2323000000D+02 -0.6242986825D-01 + 0.6644000000D+01 0.5017502668D+00 + 0.2575000000D+01 0.6035924775D+00 + Atom Cl2 Shell 14 S 8 bf 30 - 30 0.000000000000 0.000000000000 1.752613422340 + 0.4363000000D+04 -0.8775576945D-05 + 0.1236000000D+04 0.3255402581D-04 + 0.1457000000D+03 0.1779675118D-02 + 0.5681000000D+02 0.5055938978D-02 + 0.2323000000D+02 0.1351339040D-01 + 0.6644000000D+01 -0.1324943422D+00 + 0.2575000000D+01 -0.4360576759D+00 + 0.5371000000D+00 0.1237601371D+01 + Atom Cl2 Shell 15 S 1 bf 31 - 31 0.000000000000 0.000000000000 1.752613422340 + 0.1938000000D+00 0.1000000000D+01 + Atom Cl2 Shell 16 S 1 bf 32 - 32 0.000000000000 0.000000000000 1.752613422340 + 0.6080000000D-01 0.1000000000D+01 + Atom Cl2 Shell 17 P 6 bf 33 - 35 0.000000000000 0.000000000000 1.752613422340 + 0.4176000000D+03 0.5264464995D-02 + 0.9833000000D+02 0.3986808520D-01 + 0.3104000000D+02 0.1648068774D+00 + 0.1119000000D+02 0.3876806852D+00 + 0.4249000000D+01 0.4575650195D+00 + 0.1624000000D+01 0.1513597742D+00 + Atom Cl2 Shell 18 P 6 bf 36 - 38 0.000000000000 0.000000000000 1.752613422340 + 0.9833000000D+02 0.1400555738D-03 + 0.3104000000D+02 -0.3104349717D-02 + 0.1119000000D+02 -0.7983955198D-02 + 0.4249000000D+01 -0.4288879095D-01 + 0.1624000000D+01 0.1968140533D+00 + 0.5322000000D+00 0.8722929134D+00 + Atom Cl2 Shell 19 P 1 bf 39 - 41 0.000000000000 0.000000000000 1.752613422340 + 0.1620000000D+00 0.1000000000D+01 + Atom Cl2 Shell 20 P 1 bf 42 - 44 0.000000000000 0.000000000000 1.752613422340 + 0.4660000000D-01 0.1000000000D+01 + Atom Cl2 Shell 21 D 1 bf 45 - 49 0.000000000000 0.000000000000 1.752613422340 + 0.6000000000D+00 0.1000000000D+01 + Atom Cl2 Shell 22 D 1 bf 50 - 54 0.000000000000 0.000000000000 1.752613422340 + 0.1960000000D+00 0.1000000000D+01 + There are 30 symmetry adapted cartesian basis functions of A1 symmetry. + There are 4 symmetry adapted cartesian basis functions of A2 symmetry. + There are 12 symmetry adapted cartesian basis functions of B1 symmetry. + There are 12 symmetry adapted cartesian basis functions of B2 symmetry. + There are 26 symmetry adapted basis functions of A1 symmetry. + There are 4 symmetry adapted basis functions of A2 symmetry. + There are 12 symmetry adapted basis functions of B1 symmetry. + There are 12 symmetry adapted basis functions of B2 symmetry. + 54 basis functions, 162 primitive gaussians, 58 cartesian basis functions + 14 alpha electrons 14 beta electrons + nuclear repulsion energy 41.9169936609 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 19:17:30 2019, MaxMem= 13421772800 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 54 RedAO= T EigKep= 7.67D-03 NBF= 26 4 12 12 + NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 26 4 12 12 + Leave Link 302 at Thu Apr 4 19:17:30 2019, MaxMem= 13421772800 cpu: 3.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 19:17:31 2019, MaxMem= 13421772800 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 6.16D-03 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -620.796190158976 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (SG) (SG) (PI) (PI) + Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (PI) (PI) + (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) + (DLTA) (DLTA) (PI) (PI) (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Thu Apr 4 19:17:31 2019, MaxMem= 13421772800 cpu: 3.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2011393. + IVT= 30540 IEndB= 30540 NGot= 13421772800 MDV= 13421147923 + LenX= 13421147923 LenY= 13421144118 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -621.402705521438 + DIIS: error= 2.56D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -621.402705521438 IErMin= 1 ErrMin= 2.56D-02 + ErrMax= 2.56D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-02 BMatP= 5.99D-02 + IDIUse=3 WtCom= 7.44D-01 WtEn= 2.56D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.294 Goal= None Shift= 0.000 + GapD= 0.294 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=4.99D-03 MaxDP=8.22D-02 OVMax= 6.14D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -621.421393191312 Delta-E= -0.018687669874 Rises=F Damp=T + DIIS: error= 1.44D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -621.421393191312 IErMin= 2 ErrMin= 1.44D-02 + ErrMax= 1.44D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-02 BMatP= 5.99D-02 + IDIUse=3 WtCom= 8.56D-01 WtEn= 1.44D-01 + Coeff-Com: -0.863D+00 0.186D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.739D+00 0.174D+01 + Gap= 0.342 Goal= None Shift= 0.000 + RMSDP=1.87D-03 MaxDP=3.09D-02 DE=-1.87D-02 OVMax= 1.72D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -621.438282277966 Delta-E= -0.016889086654 Rises=F Damp=F + DIIS: error= 1.49D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -621.438282277966 IErMin= 3 ErrMin= 1.49D-03 + ErrMax= 1.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-04 BMatP= 1.47D-02 + IDIUse=3 WtCom= 9.85D-01 WtEn= 1.49D-02 + Coeff-Com: -0.164D+00 0.313D+00 0.852D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.162D+00 0.308D+00 0.854D+00 + Gap= 0.332 Goal= None Shift= 0.000 + RMSDP=2.12D-04 MaxDP=4.25D-03 DE=-1.69D-02 OVMax= 2.74D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -621.438401785111 Delta-E= -0.000119507145 Rises=F Damp=F + DIIS: error= 1.48D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -621.438401785111 IErMin= 4 ErrMin= 1.48D-04 + ErrMax= 1.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-07 BMatP= 1.10D-04 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.48D-03 + Coeff-Com: 0.326D-01-0.631D-01-0.183D+00 0.121D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.326D-01-0.630D-01-0.182D+00 0.121D+01 + Gap= 0.332 Goal= None Shift= 0.000 + RMSDP=3.32D-05 MaxDP=4.66D-04 DE=-1.20D-04 OVMax= 7.64D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -621.438403381996 Delta-E= -0.000001596885 Rises=F Damp=F + DIIS: error= 2.26D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -621.438403381996 IErMin= 5 ErrMin= 2.26D-05 + ErrMax= 2.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-08 BMatP= 5.12D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.166D-02-0.303D-02-0.761D-02-0.162D+00 0.117D+01 + Coeff: 0.166D-02-0.303D-02-0.761D-02-0.162D+00 0.117D+01 + Gap= 0.332 Goal= None Shift= 0.000 + RMSDP=8.49D-06 MaxDP=1.41D-04 DE=-1.60D-06 OVMax= 2.38D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -621.438403491318 Delta-E= -0.000000109322 Rises=F Damp=F + DIIS: error= 9.21D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -621.438403491318 IErMin= 6 ErrMin= 9.21D-06 + ErrMax= 9.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-09 BMatP= 2.95D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.149D-02 0.290D-02 0.925D-02-0.679D-01 0.115D-01 0.105D+01 + Coeff: -0.149D-02 0.290D-02 0.925D-02-0.679D-01 0.115D-01 0.105D+01 + Gap= 0.332 Goal= None Shift= 0.000 + RMSDP=2.16D-06 MaxDP=3.27D-05 DE=-1.09D-07 OVMax= 5.44D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -621.438403497021 Delta-E= -0.000000005703 Rises=F Damp=F + DIIS: error= 1.18D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -621.438403497021 IErMin= 7 ErrMin= 1.18D-06 + ErrMax= 1.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.01D-11 BMatP= 1.58D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.389D-03-0.757D-03-0.206D-02 0.240D-01-0.636D-01-0.212D+00 + Coeff-Com: 0.125D+01 + Coeff: 0.389D-03-0.757D-03-0.206D-02 0.240D-01-0.636D-01-0.212D+00 + Coeff: 0.125D+01 + Gap= 0.332 Goal= None Shift= 0.000 + RMSDP=5.25D-07 MaxDP=6.57D-06 DE=-5.70D-09 OVMax= 1.21D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -621.438403497287 Delta-E= -0.000000000266 Rises=F Damp=F + DIIS: error= 2.25D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -621.438403497287 IErMin= 8 ErrMin= 2.25D-07 + ErrMax= 2.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-12 BMatP= 8.01D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.315D-04 0.622D-04 0.195D-03-0.299D-02 0.115D-01 0.187D-01 + Coeff-Com: -0.240D+00 0.121D+01 + Coeff: -0.315D-04 0.622D-04 0.195D-03-0.299D-02 0.115D-01 0.187D-01 + Coeff: -0.240D+00 0.121D+01 + Gap= 0.332 Goal= None Shift= 0.000 + RMSDP=5.17D-08 MaxDP=6.73D-07 DE=-2.66D-10 OVMax= 9.62D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -621.438403497290 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 3.39D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -621.438403497290 IErMin= 9 ErrMin= 3.39D-08 + ErrMax= 3.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-14 BMatP= 1.16D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.617D-05-0.123D-04-0.444D-04 0.777D-03-0.328D-02-0.455D-02 + Coeff-Com: 0.752D-01-0.497D+00 0.143D+01 + Coeff: 0.617D-05-0.123D-04-0.444D-04 0.777D-03-0.328D-02-0.455D-02 + Coeff: 0.752D-01-0.497D+00 0.143D+01 + Gap= 0.332 Goal= None Shift= 0.000 + RMSDP=1.04D-08 MaxDP=1.17D-07 DE=-2.73D-12 OVMax= 2.66D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -621.438403497291 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 3.49D-09 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -621.438403497291 IErMin=10 ErrMin= 3.49D-09 + ErrMax= 3.49D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-16 BMatP= 3.53D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.144D-05 0.287D-05 0.944D-05-0.160D-03 0.710D-03 0.749D-03 + Coeff-Com: -0.161D-01 0.114D+00-0.412D+00 0.131D+01 + Coeff: -0.144D-05 0.287D-05 0.944D-05-0.160D-03 0.710D-03 0.749D-03 + Coeff: -0.161D-01 0.114D+00-0.412D+00 0.131D+01 + Gap= 0.332 Goal= None Shift= 0.000 + RMSDP=1.41D-09 MaxDP=1.35D-08 DE=-7.96D-13 OVMax= 3.28D-08 + + SCF Done: E(ROHF) = -621.438403497 A.U. after 10 cycles + NFock= 10 Conv=0.14D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 6.214609613531D+02 PE=-1.570560588364D+03 EE= 2.857442298524D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Thu Apr 4 19:17:31 2019, MaxMem= 13421772800 cpu: 9.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 6.16D-03 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.82D-04 + Largest core mixing into a valence orbital is 3.61D-04 + Largest valence mixing into a core orbital is 3.82D-04 + Largest core mixing into a valence orbital is 3.61D-04 + Range of M.O.s used for correlation: 11 54 + NBasis= 54 NAE= 14 NBE= 14 NFC= 10 NFV= 0 + NROrb= 44 NOA= 4 NOB= 4 NVA= 40 NVB= 40 + Singles contribution to E2= -0.3404084612D-16 + Leave Link 801 at Thu Apr 4 19:17:31 2019, MaxMem= 13421772800 cpu: 4.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 4 LenV= 13421528906 + LASXX= 40508 LTotXX= 40508 LenRXX= 40508 + LTotAB= 44490 MaxLAS= 301136 LenRXY= 301136 + NonZer= 315920 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1259148 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 4 LenV= 13421528906 + LASXX= 40508 LTotXX= 40508 LenRXX= 301136 + LTotAB= 36752 MaxLAS= 301136 LenRXY= 36752 + NonZer= 315920 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1255392 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.9358060125D-02 E2= -0.2140559453D-01 + alpha-beta T2 = 0.4804726333D-01 E2= -0.1149979703D+00 + beta-beta T2 = 0.9358060125D-02 E2= -0.2140559453D-01 + ANorm= 0.1032842381D+01 + E2 = -0.1578091593D+00 EUMP2 = -0.62159621265660D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.62143840350D+03 E(PMP2)= -0.62159621266D+03 + Leave Link 804 at Thu Apr 4 19:17:32 2019, MaxMem= 13421772800 cpu: 10.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 10 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1929589. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + MP4(R+Q)= 0.16087604D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 3.2137404D-02 conv= 1.00D-05. + RLE energy= -0.1544112916 + E3= -0.12614966D-01 EROMP3= -0.62160882762D+03 + E4(SDQ)= 0.73991836D-03 ROMP4(SDQ)= -0.62160808770D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.15433652 E(Corr)= -621.59274002 + NORM(A)= 0.10312541D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.3378789D-01 conv= 1.00D-05. + RLE energy= -0.1608291706 + DE(Corr)= -0.16681933 E(CORR)= -621.60522282 Delta=-1.25D-02 + NORM(A)= 0.10338265D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 8.1397447D-02 conv= 1.00D-05. + RLE energy= -0.1621978932 + DE(Corr)= -0.16786100 E(CORR)= -621.60626450 Delta=-1.04D-03 + NORM(A)= 0.10346135D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 6.7779454D-02 conv= 1.00D-05. + RLE energy= -0.1693895136 + DE(Corr)= -0.16816285 E(CORR)= -621.60656635 Delta=-3.02D-04 + NORM(A)= 0.10384566D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 5.0558257D-03 conv= 1.00D-05. + RLE energy= -0.1694384374 + DE(Corr)= -0.16951154 E(CORR)= -621.60791503 Delta=-1.35D-03 + NORM(A)= 0.10385544D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.0365987D-03 conv= 1.00D-05. + RLE energy= -0.1695400723 + DE(Corr)= -0.16951930 E(CORR)= -621.60792280 Delta=-7.76D-06 + NORM(A)= 0.10386406D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 6.7300925D-04 conv= 1.00D-05. + RLE energy= -0.1695390062 + DE(Corr)= -0.16953876 E(CORR)= -621.60794226 Delta=-1.95D-05 + NORM(A)= 0.10386495D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.7598833D-04 conv= 1.00D-05. + RLE energy= -0.1695397248 + DE(Corr)= -0.16953978 E(CORR)= -621.60794328 Delta=-1.02D-06 + NORM(A)= 0.10386510D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.2582434D-04 conv= 1.00D-05. + RLE energy= -0.1695398144 + DE(Corr)= -0.16953978 E(CORR)= -621.60794328 Delta=-1.79D-09 + NORM(A)= 0.10386509D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 4.1422993D-05 conv= 1.00D-05. + RLE energy= -0.1695396474 + DE(Corr)= -0.16953969 E(CORR)= -621.60794319 Delta= 8.74D-08 + NORM(A)= 0.10386508D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.5665687D-05 conv= 1.00D-05. + RLE energy= -0.1695397662 + DE(Corr)= -0.16953977 E(CORR)= -621.60794327 Delta=-7.95D-08 + NORM(A)= 0.10386508D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 7.4116735D-06 conv= 1.00D-05. + RLE energy= -0.1695397838 + DE(Corr)= -0.16953977 E(CORR)= -621.60794327 Delta= 5.21D-09 + NORM(A)= 0.10386508D+01 + CI/CC converged in 12 iterations to DelEn= 5.21D-09 Conv= 1.00D-07 ErrA1= 7.41D-06 Conv= 1.00D-05 + Largest amplitude= 2.93D-02 + Time for triples= 1443.34 seconds. + T4(CCSD)= -0.40464690D-02 + T5(CCSD)= 0.91208941D-04 + CCSD(T)= -0.62161189853D+03 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 19:18:43 2019, MaxMem= 13421772800 cpu: 1644.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (SG) (SG) (PI) (PI) + Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) + (DLTA) (SG) (SG) (PI) (PI) (PI) (PI) (PI) (PI) + (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -104.70467 -40.50126 -10.42981 -7.89624 -7.89541 + Alpha occ. eigenvalues -- -7.89541 -2.82447 -1.54673 -1.54661 -1.54661 + Alpha occ. eigenvalues -- -0.94258 -0.37060 -0.35260 -0.35260 + Alpha virt. eigenvalues -- -0.02059 0.01116 0.01116 0.01362 0.02666 + Alpha virt. eigenvalues -- 0.04121 0.04121 0.06737 0.12263 0.12263 + Alpha virt. eigenvalues -- 0.12593 0.13525 0.13815 0.13815 0.17667 + Alpha virt. eigenvalues -- 0.17667 0.21819 0.21819 0.22532 0.26161 + Alpha virt. eigenvalues -- 0.36889 0.36889 0.39509 0.39509 0.40435 + Alpha virt. eigenvalues -- 0.53763 0.57655 0.57655 0.66308 0.66308 + Alpha virt. eigenvalues -- 0.69695 1.06331 1.06331 1.22616 1.40631 + Alpha virt. eigenvalues -- 1.51492 1.51492 1.58388 1.58388 1.61323 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -104.70467 -40.50126 -10.42981 -7.89624 -7.89541 + 1 1 Na 1S 0.00000 1.00257 0.00001 -0.00001 0.00000 + 2 2S -0.00001 -0.01067 -0.00012 0.00029 0.00000 + 3 3S 0.00001 -0.00096 0.00040 0.00205 0.00000 + 4 4S -0.00019 0.00024 -0.00351 0.00058 0.00000 + 5 5S 0.00003 -0.00006 0.00049 -0.00008 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 -0.00001 + 8 6PZ 0.00001 -0.00008 0.00016 0.00010 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 -0.00010 + 11 7PZ 0.00003 -0.00044 0.00077 0.00206 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00032 + 14 8PZ -0.00014 -0.00003 -0.00266 0.00021 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 -0.00005 + 17 9PZ 0.00003 0.00002 0.00063 -0.00002 0.00000 + 18 10D 0 0.00010 -0.00018 0.00179 0.00053 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00031 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00008 -0.00003 -0.00139 0.00041 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00028 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 Cl 1S 1.00143 0.00000 -0.27911 -0.00043 0.00000 + 29 2S -0.00493 -0.00001 1.03749 0.00161 0.00000 + 30 3S 0.00095 -0.00001 0.03832 -0.00022 0.00000 + 31 4S -0.00090 0.00007 -0.01911 0.00007 0.00000 + 32 5S 0.00049 0.00063 0.00939 -0.00322 0.00000 + 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 6PY 0.00000 0.00000 0.00000 0.00000 0.99959 + 35 6PZ -0.00001 0.00000 -0.00140 0.99954 0.00000 + 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00077 + 38 7PZ 0.00000 0.00001 -0.00038 0.00084 0.00000 + 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00176 + 41 8PZ 0.00005 -0.00017 0.00115 0.00244 0.00000 + 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9PY 0.00000 0.00000 0.00000 0.00000 -0.00075 + 44 9PZ -0.00006 -0.00024 -0.00111 0.00038 0.00000 + 45 10D 0 0.00000 0.00002 0.00001 -0.00009 0.00000 + 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00007 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 -0.00002 -0.00005 -0.00023 0.00000 + 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00007 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + O O O O O + Eigenvalues -- -7.89541 -2.82447 -1.54673 -1.54661 -1.54661 + 1 1 Na 1S 0.00000 -0.24518 -0.00388 0.00000 0.00000 + 2 2S 0.00000 1.03118 0.01796 0.00000 0.00000 + 3 3S 0.00000 0.01730 0.00522 0.00000 0.00000 + 4 4S 0.00000 -0.00792 0.00980 0.00000 0.00000 + 5 5S 0.00000 0.00203 -0.00237 0.00000 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0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 10D+1 0.00011 + 47 10D-1 0.00000 0.00011 + 48 10D+2 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00280 + 51 11D+1 0.00020 0.00000 0.00000 0.00000 0.00000 + 52 11D-1 0.00000 0.00020 0.00000 0.00000 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 + 51 11D+1 0.00103 + 52 11D-1 0.00000 0.00103 + 53 11D+2 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Na 1S 1.99998 0.99999 0.99999 0.00000 + 2 2S 1.99925 0.99962 0.99962 0.00000 + 3 3S 0.07706 0.03853 0.03853 0.00000 + 4 4S -0.01457 -0.00729 -0.00729 0.00000 + 5 5S 0.00106 0.00053 0.00053 0.00000 + 6 6PX 1.99790 0.99895 0.99895 0.00000 + 7 6PY 1.99790 0.99895 0.99895 0.00000 + 8 6PZ 1.99977 0.99988 0.99988 0.00000 + 9 7PX 0.02595 0.01297 0.01297 0.00000 + 10 7PY 0.02595 0.01297 0.01297 0.00000 + 11 7PZ 0.02039 0.01019 0.01019 0.00000 + 12 8PX -0.00451 -0.00226 -0.00226 0.00000 + 13 8PY -0.00451 -0.00226 -0.00226 0.00000 + 14 8PZ 0.00068 0.00034 0.00034 0.00000 + 15 9PX 0.00040 0.00020 0.00020 0.00000 + 16 9PY 0.00040 0.00020 0.00020 0.00000 + 17 9PZ -0.00024 -0.00012 -0.00012 0.00000 + 18 10D 0 0.00267 0.00133 0.00133 0.00000 + 19 10D+1 0.02079 0.01039 0.01039 0.00000 + 20 10D-1 0.02079 0.01039 0.01039 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00048 0.00024 0.00024 0.00000 + 24 11D+1 -0.00342 -0.00171 -0.00171 0.00000 + 25 11D-1 -0.00342 -0.00171 -0.00171 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + 28 2 Cl 1S 2.00011 1.00006 1.00006 0.00000 + 29 2S 2.00743 1.00371 1.00371 0.00000 + 30 3S 0.90446 0.45223 0.45223 0.00000 + 31 4S 1.02468 0.51234 0.51234 0.00000 + 32 5S 0.06294 0.03147 0.03147 0.00000 + 33 6PX 2.00013 1.00006 1.00006 0.00000 + 34 6PY 2.00013 1.00006 1.00006 0.00000 + 35 6PZ 2.00009 1.00005 1.00005 0.00000 + 36 7PX 1.01069 0.50534 0.50534 0.00000 + 37 7PY 1.01069 0.50534 0.50534 0.00000 + 38 7PZ 0.99134 0.49567 0.49567 0.00000 + 39 8PX 0.87142 0.43571 0.43571 0.00000 + 40 8PY 0.87142 0.43571 0.43571 0.00000 + 41 8PZ 0.87920 0.43960 0.43960 0.00000 + 42 9PX 0.07819 0.03909 0.03909 0.00000 + 43 9PY 0.07819 0.03909 0.03909 0.00000 + 44 9PZ 0.04179 0.02090 0.02090 0.00000 + 45 10D 0 0.00089 0.00045 0.00045 0.00000 + 46 10D+1 0.00040 0.00020 0.00020 0.00000 + 47 10D-1 0.00040 0.00020 0.00020 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 0.00054 0.00027 0.00027 0.00000 + 51 11D+1 0.00207 0.00104 0.00104 0.00000 + 52 11D-1 0.00207 0.00104 0.00104 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Na 10.070519 0.090213 + 2 Cl 0.090213 17.749054 + Atomic-Atomic Spin Densities. + 1 2 + 1 Na 0.000000 0.000000 + 2 Cl 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Na 0.839268 0.000000 + 2 Cl -0.839268 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Na 0.839268 0.000000 + 2 Cl -0.839268 0.000000 + Electronic spatial extent (au): = 169.7009 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -9.3638 Tot= 9.3638 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -19.4073 YY= -19.4073 ZZ= -10.6585 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -2.9163 YY= -2.9163 ZZ= 5.8325 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -42.9809 XYY= 0.0000 + XXY= 0.0000 XXZ= -9.5597 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -9.5597 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -25.4194 YYYY= -25.4194 ZZZZ= -113.0584 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -8.4731 XXZZ= -26.5165 YYZZ= -26.5165 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 4.191699366092D+01 E-N=-1.570560588350D+03 KE= 6.214609613531D+02 + Symmetry A1 KE= 5.072182298174D+02 + Symmetry A2 KE=-7.179707645740D-52 + Symmetry B1 KE= 5.712136576785D+01 + Symmetry B2 KE= 5.712136576785D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -104.704667 137.134040 + 2 O -40.501263 56.271295 + 3 O -10.429807 21.780644 + 4 O -7.896241 20.642928 + 5 O -7.895405 20.644830 + 6 O -7.895405 20.644830 + 7 O -2.824471 6.843537 + 8 O -1.546726 5.883051 + 9 O -1.546609 5.891381 + 10 O -1.546609 5.891381 + 11 O -0.942577 2.960152 + 12 O -0.370598 2.093467 + 13 O -0.352603 2.024472 + 14 O -0.352603 2.024472 + 15 V -0.020589 0.126914 + 16 V 0.011160 0.023951 + 17 V 0.011160 0.023951 + 18 V 0.013617 0.085638 + 19 V 0.026655 0.031163 + 20 V 0.041210 0.099032 + 21 V 0.041210 0.099032 + 22 V 0.067372 0.165973 + 23 V 0.122633 0.147061 + 24 V 0.122633 0.147061 + 25 V 0.125934 0.329266 + 26 V 0.135246 0.235151 + 27 V 0.138150 0.220071 + 28 V 0.138150 0.220071 + 29 V 0.176667 0.458480 + 30 V 0.176667 0.458480 + 31 V 0.218194 0.281678 + 32 V 0.218194 0.281678 + 33 V 0.225319 0.325872 + 34 V 0.261611 0.634445 + 35 V 0.368885 0.464712 + 36 V 0.368885 0.464712 + 37 V 0.395087 0.601011 + 38 V 0.395087 0.601011 + 39 V 0.404352 0.695723 + 40 V 0.537630 0.948631 + 41 V 0.576546 0.760942 + 42 V 0.576546 0.760942 + 43 V 0.663084 0.901006 + 44 V 0.663084 0.901006 + 45 V 0.696947 1.224894 + 46 V 1.063306 3.579612 + 47 V 1.063306 3.579612 + 48 V 1.226163 3.790536 + 49 V 1.406315 4.271565 + 50 V 1.514923 2.451918 + 51 V 1.514923 2.451918 + 52 V 1.583880 2.514406 + 53 V 1.583880 2.514406 + 54 V 1.613229 2.881935 + Total kinetic energy from orbitals= 6.214609613531D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Na(23) 0.00000 0.00000 0.00000 0.00000 + 2 Cl(35) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Na(23) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 19:18:43 2019, MaxMem= 13421772800 cpu: 4.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\Cl1Na1\LOOS\04-Apr-20 + 19\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\Na\Cl,1,2.360 + 7642\\Version=ES64L-G09RevD.01\State=1-SG\HF=-621.4384035\MP2=-621.596 + 2127\MP3=-621.6088276\PUHF=-621.4384035\PMP2-0=-621.5962127\MP4SDQ=-62 + 1.6080877\CCSD=-621.6079433\CCSD(T)=-621.6118985\RMSD=1.411e-09\PG=C*V + [C*(Na1Cl1)]\\@ + + + REVOLUTIONS HAVE NEVER LIGHTENED THE BURDEN OF TYRANNY: + THEY HAVE MERELY SHIFTED IT TO OTHER SHOULDERS. + -- G. B. SHAW (1903) + Job cpu time: 0 days 0 hours 28 minutes 10.6 seconds. + File lengths (MBytes): RWF= 89 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 19:18:43 2019. diff --git a/G09/Large_core/Molecules/avdz/O2.out b/G09/Large_core/Molecules/avdz/O2.out new file mode 100644 index 0000000..a817d34 --- /dev/null +++ b/G09/Large_core/Molecules/avdz/O2.out @@ -0,0 +1,2078 @@ + Entering Gaussian System, Link 0=g09 + Input=O2.inp + Output=O2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-111066.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 111067. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 19:18:44 2019, MaxMem= 13421772800 cpu: 1.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + O + O 1 r + Variables: + r 1.20639 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 16 16 + AtmWgt= 15.9949146 15.9949146 + NucSpn= 0 0 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 + AtZNuc= 8.0000000 8.0000000 + Leave Link 101 at Thu Apr 4 19:18:44 2019, MaxMem= 13421772800 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.206391 + --------------------------------------------------------------------- + Stoichiometry O2(3) + Framework group D*H[C*(O.O)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.603195 + 2 8 0 0.000000 0.000000 -0.603195 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 43.4199499 43.4199499 + Leave Link 202 at Thu Apr 4 19:18:44 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 50 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.139873997233 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.139873997233 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.139873997233 + 0.3023000000D+00 0.1000000000D+01 + Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.139873997233 + 0.7896000000D-01 0.1000000000D+01 + Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.139873997233 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 1.139873997233 + 0.2753000000D+00 0.1000000000D+01 + Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.139873997233 + 0.6856000000D-01 0.1000000000D+01 + Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.139873997233 + 0.1185000000D+01 0.1000000000D+01 + Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.139873997233 + 0.3320000000D+00 0.1000000000D+01 + Atom O2 Shell 10 S 7 bf 24 - 24 0.000000000000 0.000000000000 -1.139873997233 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O2 Shell 11 S 7 bf 25 - 25 0.000000000000 0.000000000000 -1.139873997233 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -1.139873997233 + 0.3023000000D+00 0.1000000000D+01 + Atom O2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 -1.139873997233 + 0.7896000000D-01 0.1000000000D+01 + Atom O2 Shell 14 P 3 bf 28 - 30 0.000000000000 0.000000000000 -1.139873997233 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 -1.139873997233 + 0.2753000000D+00 0.1000000000D+01 + Atom O2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 -1.139873997233 + 0.6856000000D-01 0.1000000000D+01 + Atom O2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 -1.139873997233 + 0.1185000000D+01 0.1000000000D+01 + Atom O2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 -1.139873997233 + 0.3320000000D+00 0.1000000000D+01 + There are 13 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 5 symmetry adapted cartesian basis functions of B2G symmetry. + There are 5 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 13 symmetry adapted cartesian basis functions of B1U symmetry. + There are 5 symmetry adapted cartesian basis functions of B2U symmetry. + There are 5 symmetry adapted cartesian basis functions of B3U symmetry. + There are 11 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 5 symmetry adapted basis functions of B2G symmetry. + There are 5 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 11 symmetry adapted basis functions of B1U symmetry. + There are 5 symmetry adapted basis functions of B2U symmetry. + There are 5 symmetry adapted basis functions of B3U symmetry. + 46 basis functions, 86 primitive gaussians, 50 cartesian basis functions + 9 alpha electrons 7 beta electrons + nuclear repulsion energy 28.0732783428 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 19:18:44 2019, MaxMem= 13421772800 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 46 RedAO= T EigKep= 1.03D-03 NBF= 11 2 5 5 2 11 5 5 + NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 5 5 2 11 5 5 + Leave Link 302 at Thu Apr 4 19:18:44 2019, MaxMem= 13421772800 cpu: 3.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 19:18:44 2019, MaxMem= 13421772800 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 6.86D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -149.567256740563 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) + Virtual (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) + (SGU) (DLTG) (DLTG) (SGG) (PIU) (PIU) (DLTU) (DLTU) + (PIU) (PIU) (PIG) (PIG) (SGU) (SGU) (SGG) (PIG) + (PIG) (SGG) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) + (DLTU) (SGU) (PIG) (PIG) (SGU) + The electronic state of the initial guess is 3-SGG. + Leave Link 401 at Thu Apr 4 19:18:44 2019, MaxMem= 13421772800 cpu: 3.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1457813. + IVT= 27818 IEndB= 27818 NGot= 13421772800 MDV= 13421584109 + LenX= 13421584109 LenY= 13421581168 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -149.601286225511 + DIIS: error= 3.73D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -149.601286225511 IErMin= 1 ErrMin= 3.73D-02 + ErrMax= 3.73D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-02 BMatP= 5.85D-02 + IDIUse=3 WtCom= 6.27D-01 WtEn= 3.73D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.296 Goal= None Shift= 0.000 + GapD= 0.296 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=6.15D-03 MaxDP=7.15D-02 OVMax= 7.52D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -149.609635096015 Delta-E= -0.008348870504 Rises=F Damp=T + DIIS: error= 1.97D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -149.609635096015 IErMin= 2 ErrMin= 1.97D-02 + ErrMax= 1.97D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-02 BMatP= 5.85D-02 + IDIUse=3 WtCom= 8.03D-01 WtEn= 1.97D-01 + Coeff-Com: -0.763D+00 0.176D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.613D+00 0.161D+01 + Gap= 0.257 Goal= None Shift= 0.000 + RMSDP=4.68D-03 MaxDP=5.75D-02 DE=-8.35D-03 OVMax= 9.15D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -149.614780772816 Delta-E= -0.005145676801 Rises=F Damp=F + DIIS: error= 1.40D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -149.614780772816 IErMin= 3 ErrMin= 1.40D-02 + ErrMax= 1.40D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-03 BMatP= 1.44D-02 + IDIUse=3 WtCom= 8.60D-01 WtEn= 1.40D-01 + Coeff-Com: -0.467D+00 0.898D+00 0.569D+00 + Coeff-En: 0.000D+00 0.432D-02 0.996D+00 + Coeff: -0.401D+00 0.772D+00 0.629D+00 + Gap= 0.268 Goal= None Shift= 0.000 + RMSDP=4.18D-03 MaxDP=5.27D-02 DE=-5.15D-03 OVMax= 5.38D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -149.619960254471 Delta-E= -0.005179481654 Rises=F Damp=F + DIIS: error= 2.42D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -149.619960254471 IErMin= 4 ErrMin= 2.42D-03 + ErrMax= 2.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-04 BMatP= 3.55D-03 + IDIUse=3 WtCom= 9.76D-01 WtEn= 2.42D-02 + Coeff-Com: -0.155D+00 0.298D+00 0.661D-01 0.791D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.152D+00 0.291D+00 0.645D-01 0.796D+00 + Gap= 0.264 Goal= None Shift= 0.000 + RMSDP=5.35D-04 MaxDP=6.51D-03 DE=-5.18D-03 OVMax= 6.74D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -149.620127932226 Delta-E= -0.000167677755 Rises=F Damp=F + DIIS: error= 1.20D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -149.620127932226 IErMin= 5 ErrMin= 1.20D-03 + ErrMax= 1.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-05 BMatP= 1.36D-04 + IDIUse=3 WtCom= 9.88D-01 WtEn= 1.20D-02 + Coeff-Com: -0.412D-01 0.771D-01-0.350D-01-0.140D+00 0.114D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.407D-01 0.762D-01-0.346D-01-0.139D+00 0.114D+01 + Gap= 0.265 Goal= None Shift= 0.000 + RMSDP=3.21D-04 MaxDP=4.02D-03 DE=-1.68D-04 OVMax= 4.54D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -149.620173801824 Delta-E= -0.000045869598 Rises=F Damp=F + DIIS: error= 3.75D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -149.620173801824 IErMin= 6 ErrMin= 3.75D-04 + ErrMax= 3.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-06 BMatP= 3.36D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.75D-03 + Coeff-Com: -0.143D-02 0.357D-02-0.102D-01-0.965D-01-0.834D-03 0.111D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.143D-02 0.356D-02-0.101D-01-0.961D-01-0.831D-03 0.110D+01 + Gap= 0.264 Goal= None Shift= 0.000 + RMSDP=1.40D-04 MaxDP=1.78D-03 DE=-4.59D-05 OVMax= 1.84D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -149.620178022446 Delta-E= -0.000004220621 Rises=F Damp=F + DIIS: error= 1.43D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -149.620178022446 IErMin= 7 ErrMin= 1.43D-05 + ErrMax= 1.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-09 BMatP= 2.49D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.165D-03 0.279D-03 0.118D-02 0.835D-02-0.164D-01-0.717D-01 + Coeff-Com: 0.108D+01 + Coeff: -0.165D-03 0.279D-03 0.118D-02 0.835D-02-0.164D-01-0.717D-01 + Coeff: 0.108D+01 + Gap= 0.265 Goal= None Shift= 0.000 + RMSDP=3.38D-06 MaxDP=4.08D-05 DE=-4.22D-06 OVMax= 4.86D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -149.620178028153 Delta-E= -0.000000005708 Rises=F Damp=F + DIIS: error= 2.18D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -149.620178028153 IErMin= 8 ErrMin= 2.18D-06 + ErrMax= 2.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-10 BMatP= 4.39D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.736D-04-0.152D-03 0.195D-04 0.497D-03 0.468D-02-0.235D-01 + Coeff-Com: -0.178D+00 0.120D+01 + Coeff: 0.736D-04-0.152D-03 0.195D-04 0.497D-03 0.468D-02-0.235D-01 + Coeff: -0.178D+00 0.120D+01 + Gap= 0.264 Goal= None Shift= 0.000 + RMSDP=1.05D-06 MaxDP=1.35D-05 DE=-5.71D-09 OVMax= 1.33D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -149.620178028318 Delta-E= -0.000000000164 Rises=F Damp=F + DIIS: error= 7.29D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -149.620178028318 IErMin= 9 ErrMin= 7.29D-07 + ErrMax= 7.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.15D-12 BMatP= 1.11D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.105D-04 0.195D-04 0.340D-04 0.582D-04-0.589D-03 0.313D-02 + Coeff-Com: 0.190D-01-0.152D+00 0.113D+01 + Coeff: -0.105D-04 0.195D-04 0.340D-04 0.582D-04-0.589D-03 0.313D-02 + Coeff: 0.190D-01-0.152D+00 0.113D+01 + Gap= 0.264 Goal= None Shift= 0.000 + RMSDP=3.22D-07 MaxDP=4.10D-06 DE=-1.64D-10 OVMax= 4.18D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -149.620178028333 Delta-E= -0.000000000015 Rises=F Damp=F + DIIS: error= 1.11D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -149.620178028333 IErMin=10 ErrMin= 1.11D-07 + ErrMax= 1.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-13 BMatP= 9.15D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.306D-06 0.803D-06-0.356D-05-0.183D-04-0.347D-04 0.116D-03 + Coeff-Com: 0.221D-02-0.146D-01 0.490D-02 0.101D+01 + Coeff: -0.306D-06 0.803D-06-0.356D-05-0.183D-04-0.347D-04 0.116D-03 + Coeff: 0.221D-02-0.146D-01 0.490D-02 0.101D+01 + Gap= 0.264 Goal= None Shift= 0.000 + RMSDP=4.08D-08 MaxDP=5.18D-07 DE=-1.52D-11 OVMax= 5.28D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -149.620178028333 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 2.67D-09 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -149.620178028333 IErMin=11 ErrMin= 2.67D-09 + ErrMax= 2.67D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-16 BMatP= 1.95D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.414D-07-0.105D-06 0.268D-06 0.251D-05 0.827D-05-0.270D-04 + Coeff-Com: -0.594D-03 0.354D-02-0.616D-02-0.173D+00 0.118D+01 + Coeff: 0.414D-07-0.105D-06 0.268D-06 0.251D-05 0.827D-05-0.270D-04 + Coeff: -0.594D-03 0.354D-02-0.616D-02-0.173D+00 0.118D+01 + Gap= 0.264 Goal= None Shift= 0.000 + RMSDP=1.07D-09 MaxDP=1.32D-08 DE=-3.13D-13 OVMax= 1.42D-08 + + SCF Done: E(ROHF) = -149.620178028 A.U. after 11 cycles + NFock= 11 Conv=0.11D-08 -V/T= 2.0017 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 1.493699531252D+02 PE=-4.108835987964D+02 EE= 8.382018930007D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Thu Apr 4 19:18:45 2019, MaxMem= 13421772800 cpu: 9.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 6.86D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 6.31D-05 + Largest core mixing into a valence orbital is 2.47D-05 + Largest valence mixing into a core orbital is 8.95D-05 + Largest core mixing into a valence orbital is 5.11D-05 + Range of M.O.s used for correlation: 3 46 + NBasis= 46 NAE= 9 NBE= 7 NFC= 2 NFV= 0 + NROrb= 44 NOA= 7 NOB= 5 NVA= 37 NVB= 39 + + **** Warning!!: The largest alpha MO coefficient is 0.13358668D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.14204553D+02 + + Singles contribution to E2= -0.1323999664D-01 + Leave Link 801 at Thu Apr 4 19:18:45 2019, MaxMem= 13421772800 cpu: 3.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 13421563273 + LASXX= 33515 LTotXX= 33515 LenRXX= 70823 + LTotAB= 37308 MaxLAS= 224224 LenRXY= 0 + NonZer= 104338 LenScr= 720896 LnRSAI= 224224 + LnScr1= 720896 LExtra= 0 Total= 1736839 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 5 LenV= 13421563273 + LASXX= 25106 LTotXX= 25106 LenRXX= 44777 + LTotAB= 19671 MaxLAS= 160160 LenRXY= 0 + NonZer= 69883 LenScr= 720896 LnRSAI= 160160 + LnScr1= 720896 LExtra= 0 Total= 1646729 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1180417841D-01 E2= -0.4973142761D-01 + alpha-beta T2 = 0.7468544877D-01 E2= -0.2676152853D+00 + beta-beta T2 = 0.2977604659D-01 E2= -0.6951700673D-01 + ANorm= 0.1060139228D+01 + E2 = -0.4001037163D+00 EUMP2 = -0.15002028174465D+03 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.14962017803D+03 E(PMP2)= -0.15002028174D+03 + Leave Link 804 at Thu Apr 4 19:18:45 2019, MaxMem= 13421772800 cpu: 4.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1410927. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + MP4(R+Q)= -0.14935480D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 8.8317442D-02 conv= 1.00D-05. + RLE energy= -0.3935087321 + E3= 0.21385893D-01 EROMP3= -0.14999889585D+03 + E4(SDQ)= -0.11526058D-01 ROMP4(SDQ)= -0.15001042191D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.39338509 E(Corr)= -150.01356312 + NORM(A)= 0.10574587D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 5.0298483D-01 conv= 1.00D-05. + RLE energy= -0.3881645533 + DE(Corr)= -0.37151850 E(CORR)= -149.99169653 Delta= 2.19D-02 + NORM(A)= 0.10550698D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 3.7221611D-01 conv= 1.00D-05. + RLE energy= -0.3877798315 + DE(Corr)= -0.37533868 E(CORR)= -149.99551670 Delta=-3.82D-03 + NORM(A)= 0.10550361D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.5067640D-01 conv= 1.00D-05. + RLE energy= -0.3863933064 + DE(Corr)= -0.38209660 E(CORR)= -150.00227463 Delta=-6.76D-03 + NORM(A)= 0.10560421D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 3.4627364D-02 conv= 1.00D-05. + RLE energy= -0.3870551098 + DE(Corr)= -0.38794200 E(CORR)= -150.00812003 Delta=-5.85D-03 + NORM(A)= 0.10561753D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 2.6824403D-03 conv= 1.00D-05. + RLE energy= -0.3869588109 + DE(Corr)= -0.38694883 E(CORR)= -150.00712686 Delta= 9.93D-04 + NORM(A)= 0.10561589D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 7.3210228D-04 conv= 1.00D-05. + RLE energy= -0.3869634150 + DE(Corr)= -0.38696918 E(CORR)= -150.00714721 Delta=-2.04D-05 + NORM(A)= 0.10561629D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 2.1530830D-04 conv= 1.00D-05. + RLE energy= -0.3869674580 + DE(Corr)= -0.38696767 E(CORR)= -150.00714570 Delta= 1.51D-06 + NORM(A)= 0.10561634D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 7.5046093D-05 conv= 1.00D-05. + RLE energy= -0.3869670097 + DE(Corr)= -0.38696671 E(CORR)= -150.00714474 Delta= 9.64D-07 + NORM(A)= 0.10561634D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.7727606D-05 conv= 1.00D-05. + RLE energy= -0.3869670560 + DE(Corr)= -0.38696704 E(CORR)= -150.00714507 Delta=-3.34D-07 + NORM(A)= 0.10561633D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 6.0431312D-06 conv= 1.00D-05. + RLE energy= -0.3869669965 + DE(Corr)= -0.38696699 E(CORR)= -150.00714502 Delta= 4.96D-08 + NORM(A)= 0.10561633D+01 + CI/CC converged in 11 iterations to DelEn= 4.96D-08 Conv= 1.00D-07 ErrA1= 6.04D-06 Conv= 1.00D-05 + Largest amplitude= 8.49D-02 + Time for triples= 3086.53 seconds. + T4(CCSD)= -0.13102564D-01 + T5(CCSD)= -0.15520333D-03 + CCSD(T)= -0.15002040279D+03 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 19:21:11 2019, MaxMem= 13421772800 cpu: 3370.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) + Virtual (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) + (SGU) (DLTG) (DLTG) (SGG) (PIU) (PIU) (DLTU) (DLTU) + (SGU) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (PIG) + (PIG) (SGG) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) + (DLTU) (SGU) (PIG) (PIG) (SGU) + The electronic state is 3-SGG. + Alpha occ. eigenvalues -- -20.76136 -20.76077 -1.71525 -1.19472 -0.82445 + Alpha occ. eigenvalues -- -0.82445 -0.77359 -0.53356 -0.53356 + Alpha virt. eigenvalues -- 0.12073 0.16919 0.18183 0.18183 0.23747 + Alpha virt. eigenvalues -- 0.23747 0.24655 0.38528 0.50046 0.81407 + Alpha virt. eigenvalues -- 0.81407 0.98406 1.02487 1.02487 1.14018 + Alpha virt. eigenvalues -- 1.14018 1.21382 1.23878 1.23878 1.26048 + Alpha virt. eigenvalues -- 1.26048 1.36138 1.53695 1.67474 1.67474 + Alpha virt. eigenvalues -- 2.40893 3.09701 3.09701 3.28776 3.33374 + Alpha virt. eigenvalues -- 3.33374 3.52703 3.52703 3.61103 3.98184 + Alpha virt. eigenvalues -- 3.98184 4.23328 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O + Eigenvalues -- -20.76136 -20.76077 -1.71525 -1.19472 -0.82445 + 1 1 O 1S 0.70521 0.70536 -0.15162 -0.15961 -0.05209 + 2 2S 0.01095 0.01184 0.32940 0.35450 0.11686 + 3 3S -0.00223 -0.01416 0.26486 0.53276 0.23438 + 4 4S 0.00031 -0.00508 0.00078 0.11269 0.03779 + 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 5PZ -0.00146 -0.00110 -0.15919 0.14177 0.45755 + 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 6PZ 0.00099 0.00861 -0.05203 -0.02132 0.24350 + 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 7PZ -0.00014 0.00108 0.00661 -0.01849 0.00211 + 14 8D 0 -0.00003 0.00045 0.02365 -0.00971 -0.02645 + 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00094 -0.00249 0.01400 0.02090 -0.02443 + 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.70521 -0.70536 -0.15162 0.15961 -0.05209 + 25 2S 0.01095 -0.01184 0.32940 -0.35450 0.11686 + 26 3S -0.00223 0.01416 0.26486 -0.53276 0.23438 + 27 4S 0.00031 0.00508 0.00078 -0.11269 0.03779 + 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 5PZ 0.00146 -0.00110 0.15919 0.14177 -0.45755 + 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 6PZ -0.00099 0.00861 0.05203 -0.02132 -0.24350 + 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 7PZ 0.00014 0.00108 -0.00661 -0.01849 -0.00211 + 37 8D 0 -0.00003 -0.00045 0.02365 0.00971 -0.02645 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.00094 0.00249 0.01400 -0.02090 -0.02443 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + (PIU)--O (PIU)--O (PIG)--O (PIG)--O (SGU)--V + Eigenvalues -- -0.82445 -0.77359 -0.53356 -0.53356 0.12073 + 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 -0.02992 + 2 2S 0.00000 0.00000 0.00000 0.00000 0.05711 + 3 3S 0.00000 0.00000 0.00000 0.00000 0.41937 + 4 4S 0.00000 0.00000 0.00000 0.00000 6.44720 + 5 5PX 0.44611 0.00000 0.00000 0.53403 0.00000 + 6 5PY 0.00000 0.44611 0.53403 0.00000 0.00000 + 7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.02528 + 8 6PX 0.26894 0.00000 0.00000 0.39500 0.00000 + 9 6PY 0.00000 0.26894 0.39500 0.00000 0.00000 + 10 6PZ 0.00000 0.00000 0.00000 0.00000 -0.42465 + 11 7PX 0.01354 0.00000 0.00000 0.05277 0.00000 + 12 7PY 0.00000 0.01354 0.05277 0.00000 0.00000 + 13 7PZ 0.00000 0.00000 0.00000 0.00000 -2.57619 + 14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.01080 + 15 8D+1 -0.02778 0.00000 0.00000 0.00700 0.00000 + 16 8D-1 0.00000 -0.02778 0.00700 0.00000 0.00000 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.12351 + 20 9D+1 -0.01715 0.00000 0.00000 -0.01095 0.00000 + 21 9D-1 0.00000 -0.01715 -0.01095 0.00000 0.00000 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 0.00000 0.00000 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30 + 26 3S 0.81825 + 27 4S 0.10094 0.02831 + 28 5PX 0.00000 0.00000 0.68321 + 29 5PY 0.00000 0.00000 0.00000 0.68321 + 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.50960 + 31 6PX 0.00000 0.00000 0.22602 0.00000 0.00000 + 32 6PY 0.00000 0.00000 0.00000 0.22602 0.00000 + 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.11696 + 34 7PX 0.00000 0.00000 0.00526 0.00000 0.00000 + 35 7PY 0.00000 0.00000 0.00000 0.00526 0.00000 + 36 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00071 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 6PX 0.30068 + 32 6PY 0.00000 0.30068 + 33 6PZ 0.00000 0.00000 0.12506 + 34 7PX 0.01606 0.00000 0.00000 0.00315 + 35 7PY 0.00000 0.01606 0.00000 0.00000 0.00315 + 36 7PZ 0.00000 0.00000 0.00066 0.00000 0.00000 + 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 7PZ 0.00078 + 37 8D 0 0.00000 0.00271 + 38 8D+1 0.00000 0.00000 0.00159 + 39 8D-1 0.00000 0.00000 0.00000 0.00159 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 0.00000 0.00080 0.00000 0.00000 0.00000 + 43 9D+1 0.00000 0.00000 0.00045 0.00000 0.00000 + 44 9D-1 0.00000 0.00000 0.00000 0.00045 0.00000 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8D-2 0.00000 + 42 9D 0 0.00000 0.00247 + 43 9D+1 0.00000 0.00000 0.00071 + 44 9D-1 0.00000 0.00000 0.00000 0.00071 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 + 46 9D-2 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 O 1S 1.99926 0.99963 0.99963 0.00000 + 2 2S 0.90082 0.45041 0.45041 0.00000 + 3 3S 1.03206 0.51603 0.51603 0.00000 + 4 4S 0.06173 0.03087 0.03087 0.00000 + 5 5PX 0.92799 0.63685 0.29114 0.34571 + 6 5PY 0.92799 0.63685 0.29114 0.34571 + 7 5PZ 0.78679 0.39339 0.39339 0.00000 + 8 6PX 0.54141 0.34731 0.19409 0.15322 + 9 6PY 0.54141 0.34731 0.19409 0.15322 + 10 6PZ 0.23164 0.11582 0.11582 0.00000 + 11 7PX 0.01514 0.00975 0.00538 0.00437 + 12 7PY 0.01514 0.00975 0.00538 0.00437 + 13 7PZ -0.01782 -0.00891 -0.00891 0.00000 + 14 8D 0 0.01562 0.00781 0.00781 0.00000 + 15 8D+1 0.00842 0.00463 0.00378 0.00085 + 16 8D-1 0.00842 0.00463 0.00378 0.00085 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.01009 -0.00504 -0.00504 0.00000 + 20 9D+1 0.00705 0.00145 0.00561 -0.00416 + 21 9D-1 0.00705 0.00145 0.00561 -0.00416 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 2 O 1S 1.99926 0.99963 0.99963 0.00000 + 25 2S 0.90082 0.45041 0.45041 0.00000 + 26 3S 1.03206 0.51603 0.51603 0.00000 + 27 4S 0.06173 0.03087 0.03087 0.00000 + 28 5PX 0.92799 0.63685 0.29114 0.34571 + 29 5PY 0.92799 0.63685 0.29114 0.34571 + 30 5PZ 0.78679 0.39339 0.39339 0.00000 + 31 6PX 0.54141 0.34731 0.19409 0.15322 + 32 6PY 0.54141 0.34731 0.19409 0.15322 + 33 6PZ 0.23164 0.11582 0.11582 0.00000 + 34 7PX 0.01514 0.00975 0.00538 0.00437 + 35 7PY 0.01514 0.00975 0.00538 0.00437 + 36 7PZ -0.01782 -0.00891 -0.00891 0.00000 + 37 8D 0 0.01562 0.00781 0.00781 0.00000 + 38 8D+1 0.00842 0.00463 0.00378 0.00085 + 39 8D-1 0.00842 0.00463 0.00378 0.00085 + 40 8D+2 0.00000 0.00000 0.00000 0.00000 + 41 8D-2 0.00000 0.00000 0.00000 0.00000 + 42 9D 0 -0.01009 -0.00504 -0.00504 0.00000 + 43 9D+1 0.00705 0.00145 0.00561 -0.00416 + 44 9D-1 0.00705 0.00145 0.00561 -0.00416 + 45 9D+2 0.00000 0.00000 0.00000 0.00000 + 46 9D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 O 8.309823 -0.309823 + 2 O -0.309823 8.309823 + Atomic-Atomic Spin Densities. + 1 2 + 1 O 1.373446 -0.373446 + 2 O -0.373446 1.373446 + Mulliken charges and spin densities: + 1 2 + 1 O 0.000000 1.000000 + 2 O 0.000000 1.000000 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O 0.000000 1.000000 + 2 O 0.000000 1.000000 + Electronic spatial extent (au): = 43.5139 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -10.1298 YY= -10.1298 ZZ= -10.3061 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0587 YY= 0.0587 ZZ= -0.1175 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -7.2446 YYYY= -7.2446 ZZZZ= -27.9697 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -2.4149 XXZZ= -6.1743 YYZZ= -6.1743 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.807327834277D+01 E-N=-4.108835989032D+02 KE= 1.493699531252D+02 + Symmetry AG KE= 6.950953389264D+01 + Symmetry B1G KE= 2.384947335428D-34 + Symmetry B2G KE= 3.003686325456D+00 + Symmetry B3G KE= 3.003686325456D+00 + Symmetry AU KE= 9.321311999175D-34 + Symmetry B1U KE= 6.504266398447D+01 + Symmetry B2U KE= 4.405191298582D+00 + Symmetry B3U KE= 4.405191298582D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -20.761360 29.211152 + 2 (SGU)--O -20.760770 29.215854 + 3 (SGG)--O -1.715254 2.894231 + 4 (SGU)--O -1.194723 3.305478 + 5 (SGG)--O -0.824446 2.649384 + 6 (PIU)--O -0.824446 2.202596 + 7 (PIU)--O -0.773590 2.202596 + 8 (PIG)--O -0.533559 3.003686 + 9 (PIG)--O -0.533559 3.003686 + 10 (SGU)--V 0.120735 0.239430 + 11 (SGG)--V 0.169194 0.427508 + 12 (PIU)--V 0.181829 0.342423 + 13 (PIU)--V 0.181829 0.342423 + 14 (PIG)--V 0.237473 0.343877 + 15 (PIG)--V 0.237473 0.343877 + 16 (SGG)--V 0.246555 0.392077 + 17 (SGU)--V 0.385275 1.055835 + 18 (SGU)--V 0.500459 3.252671 + 19 (DLTG)--V 0.814072 1.073024 + 20 (DLTG)--V 0.814072 1.073024 + 21 (SGG)--V 0.984060 1.556292 + 22 (PIU)--V 1.024870 1.341152 + 23 (PIU)--V 1.024870 1.341152 + 24 (DLTU)--V 1.140179 1.353065 + 25 (DLTU)--V 1.140179 1.353065 + 26 (SGU)--V 1.213819 2.559858 + 27 (PIG)--V 1.238777 2.714064 + 28 (PIG)--V 1.238777 2.714064 + 29 (PIU)--V 1.260477 3.840043 + 30 (PIU)--V 1.260477 3.840043 + 31 (SGU)--V 1.361382 3.473866 + 32 (SGG)--V 1.536954 3.910338 + 33 (PIG)--V 1.674739 2.484707 + 34 (PIG)--V 1.674739 2.484707 + 35 (SGG)--V 2.408933 4.583825 + 36 (PIU)--V 3.097014 4.416620 + 37 (PIU)--V 3.097014 4.416620 + 38 (SGG)--V 3.287761 5.042681 + 39 (DLTG)--V 3.333740 4.667726 + 40 (DLTG)--V 3.333740 4.667726 + 41 (DLTU)--V 3.527030 4.902054 + 42 (DLTU)--V 3.527030 4.902054 + 43 (SGU)--V 3.611033 5.342345 + 44 (PIG)--V 3.981841 5.471058 + 45 (PIG)--V 3.981841 5.471058 + 46 (SGU)--V 4.233284 6.191351 + Total kinetic energy from orbitals= 1.553773257761D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + 2 O(17) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 1.062647 1.062647 -2.125294 + 2 Atom 1.062647 1.062647 -2.125294 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -2.1253 153.785 54.874 51.297 0.0000 0.0000 1.0000 + 1 O(17) Bbb 1.0626 -76.892 -27.437 -25.649 0.0763 0.9971 0.0000 + Bcc 1.0626 -76.892 -27.437 -25.649 0.9971 -0.0763 0.0000 + + Baa -2.1253 153.785 54.874 51.297 0.0000 0.0000 1.0000 + 2 O(17) Bbb 1.0626 -76.892 -27.437 -25.649 0.0000 1.0000 0.0000 + Bcc 1.0626 -76.892 -27.437 -25.649 1.0000 0.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 19:21:11 2019, MaxMem= 13421772800 cpu: 6.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\O2(3)\LOOS\04-Apr-201 + 9\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,3\O\O,1,1.206390 + 68\\Version=ES64L-G09RevD.01\State=3-SGG\HF=-149.620178\MP2=-150.02028 + 17\MP3=-149.9988959\PUHF=-149.620178\PMP2-0=-150.0202817\MP4SDQ=-150.0 + 104219\CCSD=-150.007145\CCSD(T)=-150.0204028\RMSD=1.065e-09\PG=D*H [C* + (O1.O1)]\\@ + + + SUCCESS-- IF YOU HAVE TRIED TO DO SOMETHING AND FAILED + YOU ARE BETTER OFF THAN IF YOU HAD TRIED TO DO + NOTHING AND SUCCEEDED. + + -- FROM THE BACK OF A SUGAR PACKET + Job cpu time: 0 days 0 hours 56 minutes 52.4 seconds. + File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 19:21:12 2019. diff --git a/G09/Large_core/Molecules/avdz/OH.out b/G09/Large_core/Molecules/avdz/OH.out new file mode 100644 index 0000000..cb3ed28 --- /dev/null +++ b/G09/Large_core/Molecules/avdz/OH.out @@ -0,0 +1,1408 @@ + Entering Gaussian System, Link 0=g09 + Input=OH.inp + Output=OH.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-111379.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 111380. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 19:21:12 2019, MaxMem= 13421772800 cpu: 1.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + O + H 1 ROH + Variables: + ROH 0.97613 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 16 1 + AtmWgt= 15.9949146 1.0078250 + NucSpn= 0 1 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 + AtZNuc= 8.0000000 1.0000000 + Leave Link 101 at Thu Apr 4 19:21:12 2019, MaxMem= 13421772800 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 0.976133 + --------------------------------------------------------------------- + Stoichiometry HO(2) + Framework group C*V[C*(HO)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.108459 + 2 1 0 0.000000 0.000000 -0.867674 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 559.4364579 559.4364579 + Leave Link 202 at Thu Apr 4 19:21:12 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 2 primitive shells out of 32 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.204958291676 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.204958291676 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.204958291676 + 0.3023000000D+00 0.1000000000D+01 + Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.204958291676 + 0.7896000000D-01 0.1000000000D+01 + Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.204958291676 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.204958291676 + 0.2753000000D+00 0.1000000000D+01 + Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.204958291676 + 0.6856000000D-01 0.1000000000D+01 + Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.204958291676 + 0.1185000000D+01 0.1000000000D+01 + Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.204958291676 + 0.3320000000D+00 0.1000000000D+01 + Atom H2 Shell 10 S 3 bf 24 - 24 0.000000000000 0.000000000000 -1.639666333411 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 11 S 1 bf 25 - 25 0.000000000000 0.000000000000 -1.639666333411 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -1.639666333411 + 0.2974000000D-01 0.1000000000D+01 + Atom H2 Shell 13 P 1 bf 27 - 29 0.000000000000 0.000000000000 -1.639666333411 + 0.7270000000D+00 0.1000000000D+01 + Atom H2 Shell 14 P 1 bf 30 - 32 0.000000000000 0.000000000000 -1.639666333411 + 0.1410000000D+00 0.1000000000D+01 + There are 18 symmetry adapted cartesian basis functions of A1 symmetry. + There are 2 symmetry adapted cartesian basis functions of A2 symmetry. + There are 7 symmetry adapted cartesian basis functions of B1 symmetry. + There are 7 symmetry adapted cartesian basis functions of B2 symmetry. + There are 16 symmetry adapted basis functions of A1 symmetry. + There are 2 symmetry adapted basis functions of A2 symmetry. + There are 7 symmetry adapted basis functions of B1 symmetry. + There are 7 symmetry adapted basis functions of B2 symmetry. + 32 basis functions, 54 primitive gaussians, 34 cartesian basis functions + 5 alpha electrons 4 beta electrons + nuclear repulsion energy 4.3369257307 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 19:21:12 2019, MaxMem= 13421772800 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 32 RedAO= T EigKep= 6.92D-03 NBF= 16 2 7 7 + NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7 + Leave Link 302 at Thu Apr 4 19:21:12 2019, MaxMem= 13421772800 cpu: 3.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 19:21:12 2019, MaxMem= 13421772800 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -75.3456470087154 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) + (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI) + (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) + Leave Link 401 at Thu Apr 4 19:21:12 2019, MaxMem= 13421772800 cpu: 3.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=997226. + IVT= 23142 IEndB= 23142 NGot= 13421772800 MDV= 13421670617 + LenX= 13421670617 LenY= 13421669020 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -75.3853490188825 + DIIS: error= 3.09D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -75.3853490188825 IErMin= 1 ErrMin= 3.09D-02 + ErrMax= 3.09D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-02 BMatP= 3.06D-02 + IDIUse=3 WtCom= 6.91D-01 WtEn= 3.09D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.210 Goal= None Shift= 0.000 + GapD= 0.210 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=3.27D-03 MaxDP=5.37D-02 OVMax= 4.95D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -75.3920685067074 Delta-E= -0.006719487825 Rises=F Damp=T + DIIS: error= 1.72D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -75.3920685067074 IErMin= 2 ErrMin= 1.72D-02 + ErrMax= 1.72D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.01D-03 BMatP= 3.06D-02 + IDIUse=3 WtCom= 8.28D-01 WtEn= 1.72D-01 + Coeff-Com: -0.624D+00 0.162D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.517D+00 0.152D+01 + Gap= 0.207 Goal= None Shift= 0.000 + RMSDP=1.43D-03 MaxDP=1.86D-02 DE=-6.72D-03 OVMax= 2.92D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -75.3987576724712 Delta-E= -0.006689165764 Rises=F Damp=F + DIIS: error= 3.55D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -75.3987576724712 IErMin= 3 ErrMin= 3.55D-03 + ErrMax= 3.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-04 BMatP= 7.01D-03 + IDIUse=3 WtCom= 9.64D-01 WtEn= 3.55D-02 + Coeff-Com: -0.184D+00 0.310D+00 0.874D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.177D+00 0.299D+00 0.879D+00 + Gap= 0.202 Goal= None Shift= 0.000 + RMSDP=8.71D-04 MaxDP=2.03D-02 DE=-6.69D-03 OVMax= 2.13D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -75.3990729807376 Delta-E= -0.000315308266 Rises=F Damp=F + DIIS: error= 7.44D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -75.3990729807376 IErMin= 4 ErrMin= 7.44D-04 + ErrMax= 7.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-05 BMatP= 2.96D-04 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.44D-03 + Coeff-Com: -0.474D-01 0.699D-01 0.186D+00 0.792D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.470D-01 0.694D-01 0.184D+00 0.793D+00 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=2.76D-04 MaxDP=6.27D-03 DE=-3.15D-04 OVMax= 6.29D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -75.3990948947108 Delta-E= -0.000021913973 Rises=F Damp=F + DIIS: error= 4.18D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -75.3990948947108 IErMin= 5 ErrMin= 4.18D-04 + ErrMax= 4.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-06 BMatP= 1.81D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.18D-03 + Coeff-Com: 0.286D-01-0.509D-01-0.117D+00 0.109D+00 0.103D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.236D-01 0.976D+00 + Coeff: 0.285D-01-0.507D-01-0.117D+00 0.109D+00 0.103D+01 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=9.98D-05 MaxDP=2.13D-03 DE=-2.19D-05 OVMax= 2.53D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -75.3990993538079 Delta-E= -0.000004459097 Rises=F Damp=F + DIIS: error= 9.01D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -75.3990993538079 IErMin= 6 ErrMin= 9.01D-05 + ErrMax= 9.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-07 BMatP= 2.64D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.361D-02-0.632D-02 0.216D-02-0.610D-01 0.541D-01 0.101D+01 + Coeff: 0.361D-02-0.632D-02 0.216D-02-0.610D-01 0.541D-01 0.101D+01 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=2.01D-05 MaxDP=3.48D-04 DE=-4.46D-06 OVMax= 5.01D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -75.3990996745390 Delta-E= -0.000000320731 Rises=F Damp=F + DIIS: error= 2.98D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -75.3990996745390 IErMin= 7 ErrMin= 2.98D-05 + ErrMax= 2.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 1.96D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.986D-03 0.177D-02 0.820D-02-0.167D-01-0.749D-01 0.255D-01 + Coeff-Com: 0.106D+01 + Coeff: -0.986D-03 0.177D-02 0.820D-02-0.167D-01-0.749D-01 0.255D-01 + Coeff: 0.106D+01 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=6.15D-06 MaxDP=9.18D-05 DE=-3.21D-07 OVMax= 9.13D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -75.3990996980087 Delta-E= -0.000000023470 Rises=F Damp=F + DIIS: error= 4.59D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -75.3990996980087 IErMin= 8 ErrMin= 4.59D-06 + ErrMax= 4.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-10 BMatP= 1.13D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.306D-03 0.576D-03-0.118D-02 0.506D-02-0.156D-02-0.587D-01 + Coeff-Com: -0.661D-01 0.112D+01 + Coeff: -0.306D-03 0.576D-03-0.118D-02 0.506D-02-0.156D-02-0.587D-01 + Coeff: -0.661D-01 0.112D+01 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=1.33D-06 MaxDP=1.92D-05 DE=-2.35D-08 OVMax= 1.84D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -75.3990996992932 Delta-E= -0.000000001284 Rises=F Damp=F + DIIS: error= 1.39D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -75.3990996992932 IErMin= 9 ErrMin= 1.39D-06 + ErrMax= 1.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-11 BMatP= 7.23D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.389D-04 0.795D-04-0.146D-03 0.471D-03 0.102D-02 0.833D-02 + Coeff-Com: -0.512D-01-0.342D-01 0.108D+01 + Coeff: -0.389D-04 0.795D-04-0.146D-03 0.471D-03 0.102D-02 0.833D-02 + Coeff: -0.512D-01-0.342D-01 0.108D+01 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=2.63D-07 MaxDP=4.89D-06 DE=-1.28D-09 OVMax= 5.24D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -75.3990996993518 Delta-E= -0.000000000059 Rises=F Damp=F + DIIS: error= 2.11D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -75.3990996993518 IErMin=10 ErrMin= 2.11D-07 + ErrMax= 2.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-12 BMatP= 4.41D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.116D-04 0.191D-04 0.128D-03-0.268D-03-0.761D-03 0.168D-02 + Coeff-Com: 0.980D-02-0.299D-01-0.172D+00 0.119D+01 + Coeff: -0.116D-04 0.191D-04 0.128D-03-0.268D-03-0.761D-03 0.168D-02 + Coeff: 0.980D-02-0.299D-01-0.172D+00 0.119D+01 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=5.07D-08 MaxDP=5.48D-07 DE=-5.86D-11 OVMax= 6.81D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -75.3990996993537 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 4.20D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -75.3990996993537 IErMin=11 ErrMin= 4.20D-08 + ErrMax= 4.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-14 BMatP= 1.34D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.191D-05-0.337D-05-0.100D-04 0.575D-05 0.515D-04 0.413D-04 + Coeff-Com: 0.704D-04-0.111D-03-0.105D-01-0.685D-01 0.108D+01 + Coeff: 0.191D-05-0.337D-05-0.100D-04 0.575D-05 0.515D-04 0.413D-04 + Coeff: 0.704D-04-0.111D-03-0.105D-01-0.685D-01 0.108D+01 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=9.92D-09 MaxDP=1.83D-07 DE=-1.89D-12 OVMax= 2.11D-07 + + SCF Done: E(ROHF) = -75.3990996994 A.U. after 11 cycles + NFock= 11 Conv=0.99D-08 -V/T= 2.0013 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 7.529929176503D+01 PE=-1.878455429326D+02 EE= 3.281022573750D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Thu Apr 4 19:21:13 2019, MaxMem= 13421772800 cpu: 7.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 5.65D-05 + Largest core mixing into a valence orbital is 1.53D-05 + Largest valence mixing into a core orbital is 7.53D-05 + Largest core mixing into a valence orbital is 3.08D-05 + Range of M.O.s used for correlation: 2 32 + NBasis= 32 NAE= 5 NBE= 4 NFC= 1 NFV= 0 + NROrb= 31 NOA= 4 NOB= 3 NVA= 27 NVB= 28 + Singles contribution to E2= -0.2933631261D-02 + Leave Link 801 at Thu Apr 4 19:21:13 2019, MaxMem= 13421772800 cpu: 3.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 4 LenV= 13421588512 + LASXX= 13853 LTotXX= 13853 LenRXX= 13853 + LTotAB= 15942 MaxLAS= 73780 LenRXY= 73780 + NonZer= 79360 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 808529 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 3 LenV= 13421588512 + LASXX= 10787 LTotXX= 10787 LenRXX= 55335 + LTotAB= 9448 MaxLAS= 55335 LenRXY= 9448 + NonZer= 59520 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 785679 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7080397936D-02 E2= -0.2708541076D-01 + alpha-beta T2 = 0.3194627426D-01 E2= -0.1237397860D+00 + beta-beta T2 = 0.3461046673D-02 E2= -0.1283087985D-01 + ANorm= 0.1021567770D+01 + E2 = -0.1665897078D+00 EUMP2 = -0.75565689407192D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.75399099699D+02 E(PMP2)= -0.75565689407D+02 + Leave Link 804 at Thu Apr 4 19:21:13 2019, MaxMem= 13421772800 cpu: 3.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=963130. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + MP4(R+Q)= 0.14579872D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.6081523D-02 conv= 1.00D-05. + RLE energy= -0.1644378112 + E3= -0.12402204D-01 EROMP3= -0.75578091611D+02 + E4(SDQ)= -0.20390013D-02 ROMP4(SDQ)= -0.75580130612D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.16440858 E(Corr)= -75.563508284 + NORM(A)= 0.10209057D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.2086262D-01 conv= 1.00D-05. + RLE energy= -0.1663959320 + DE(Corr)= -0.17654503 E(CORR)= -75.575644730 Delta=-1.21D-02 + NORM(A)= 0.10214004D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.0689437D-01 conv= 1.00D-05. + RLE energy= -0.1704144186 + DE(Corr)= -0.17710092 E(CORR)= -75.576200621 Delta=-5.56D-04 + NORM(A)= 0.10227397D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 8.1190878D-02 conv= 1.00D-05. + RLE energy= -0.1980527255 + DE(Corr)= -0.17817288 E(CORR)= -75.577272576 Delta=-1.07D-03 + NORM(A)= 0.10385056D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.2000042D-01 conv= 1.00D-05. + RLE energy= -0.1795840312 + DE(Corr)= -0.18629917 E(CORR)= -75.585398871 Delta=-8.13D-03 + NORM(A)= 0.10268312D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.5015338D-02 conv= 1.00D-05. + RLE energy= -0.1815477262 + DE(Corr)= -0.18092619 E(CORR)= -75.580025888 Delta= 5.37D-03 + NORM(A)= 0.10279338D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.0702889D-03 conv= 1.00D-05. + RLE energy= -0.1815266343 + DE(Corr)= -0.18153667 E(CORR)= -75.580636371 Delta=-6.10D-04 + NORM(A)= 0.10279204D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 3.4779207D-04 conv= 1.00D-05. + RLE energy= -0.1815243807 + DE(Corr)= -0.18152756 E(CORR)= -75.580627263 Delta= 9.11D-06 + NORM(A)= 0.10279142D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.2548895D-04 conv= 1.00D-05. + RLE energy= -0.1815255576 + DE(Corr)= -0.18152463 E(CORR)= -75.580624329 Delta= 2.93D-06 + NORM(A)= 0.10279148D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 5.3063370D-05 conv= 1.00D-05. + RLE energy= -0.1815258815 + DE(Corr)= -0.18152566 E(CORR)= -75.580625364 Delta=-1.03D-06 + NORM(A)= 0.10279147D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 2.0347428D-05 conv= 1.00D-05. + RLE energy= -0.1815258379 + DE(Corr)= -0.18152569 E(CORR)= -75.580625392 Delta=-2.75D-08 + NORM(A)= 0.10279148D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 7.3682226D-06 conv= 1.00D-05. + RLE energy= -0.1815258351 + DE(Corr)= -0.18152583 E(CORR)= -75.580625533 Delta=-1.41D-07 + NORM(A)= 0.10279149D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 3.4038004D-06 conv= 1.00D-05. + RLE energy= -0.1815258474 + DE(Corr)= -0.18152583 E(CORR)= -75.580625529 Delta= 3.78D-09 + NORM(A)= 0.10279149D+01 + CI/CC converged in 13 iterations to DelEn= 3.78D-09 Conv= 1.00D-07 ErrA1= 3.40D-06 Conv= 1.00D-05 + Largest amplitude= 3.86D-02 + Time for triples= 481.25 seconds. + T4(CCSD)= -0.36948261D-02 + T5(CCSD)= 0.28074755D-03 + CCSD(T)= -0.75584039607D+02 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 19:21:41 2019, MaxMem= 13421772800 cpu: 646.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (?A) + (?A) (?A) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) + (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) + Unable to determine electronic state: partially filled degenerate orbitals. + Alpha occ. eigenvalues -- -20.64916 -1.38059 -0.68083 -0.64663 -0.55588 + Alpha virt. eigenvalues -- 0.03555 0.17880 0.18572 0.19862 0.22464 + Alpha virt. eigenvalues -- 0.31473 0.38507 0.39491 0.62576 0.83529 + Alpha virt. eigenvalues -- 0.95570 0.95675 1.08640 1.11506 1.31755 + Alpha virt. eigenvalues -- 1.33003 1.38948 1.65978 2.00732 2.02438 + Alpha virt. eigenvalues -- 2.48356 2.75840 3.48749 3.48826 3.59515 + Alpha virt. eigenvalues -- 3.65384 4.08855 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -20.64916 -1.38059 -0.68083 -0.64663 -0.55588 + 1 1 O 1S 0.99733 -0.21492 -0.06627 0.00000 0.00000 + 2 2S 0.01560 0.47159 0.15046 0.00000 0.00000 + 3 3S -0.00697 0.45650 0.29178 0.00000 0.00000 + 4 4S -0.00325 0.04441 0.06105 0.00000 0.00000 + 5 5PX 0.00000 0.00000 0.00000 0.64966 0.00000 + 6 5PY 0.00000 0.00000 0.00000 0.00000 0.68001 + 7 5PZ -0.00147 -0.08287 0.53019 0.00000 0.00000 + 8 6PX 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0.00000 0.00000 + 32 5PZ 0.00000 0.00000 0.00000 -0.00099 0.00000 + 31 32 + 31 5PY 0.00000 + 32 5PZ 0.00000 0.00060 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 O 1S 1.99910 0.99955 0.99955 0.00000 + 2 2S 0.89695 0.44847 0.44847 0.00000 + 3 3S 0.94616 0.47308 0.47308 0.00000 + 4 4S 0.06411 0.03205 0.03205 0.00000 + 5 5PX 1.15894 0.57947 0.57947 0.00000 + 6 5PY 0.61892 0.61892 0.00000 0.61892 + 7 5PZ 0.87619 0.43809 0.43809 0.00000 + 8 6PX 0.75288 0.37644 0.37644 0.00000 + 9 6PY 0.35878 0.35878 0.00000 0.35878 + 10 6PZ 0.44900 0.22450 0.22450 0.00000 + 11 7PX 0.05302 0.02651 0.02651 0.00000 + 12 7PY 0.01388 0.01388 0.00000 0.01388 + 13 7PZ 0.02444 0.01222 0.01222 0.00000 + 14 8D 0 0.00608 0.00304 0.00304 0.00000 + 15 8D+1 0.00070 0.00035 0.00035 0.00000 + 16 8D-1 0.00036 0.00036 0.00000 0.00036 + 17 8D+2 0.00000 0.00000 0.00000 0.00000 + 18 8D-2 0.00000 0.00000 0.00000 0.00000 + 19 9D 0 -0.00701 -0.00350 -0.00350 0.00000 + 20 9D+1 0.00139 0.00070 0.00070 0.00000 + 21 9D-1 0.00076 0.00076 0.00000 0.00076 + 22 9D+2 0.00002 0.00001 0.00001 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 2 H 1S 0.70651 0.35325 0.35325 0.00000 + 25 2S -0.00103 -0.00051 -0.00051 0.00000 + 26 3S -0.00127 -0.00063 -0.00063 0.00000 + 27 4PX 0.01812 0.00906 0.00906 0.00000 + 28 4PY 0.00659 0.00659 0.00000 0.00659 + 29 4PZ 0.04940 0.02470 0.02470 0.00000 + 30 5PX 0.01494 0.00747 0.00747 0.00000 + 31 5PY 0.00072 0.00072 0.00000 0.00072 + 32 5PZ -0.00866 -0.00433 -0.00433 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 O 7.933988 0.280690 + 2 H 0.280690 0.504632 + Atomic-Atomic Spin Densities. + 1 2 + 1 O 0.985797 0.006894 + 2 H 0.006894 0.000415 + Mulliken charges and spin densities: + 1 2 + 1 O -0.214678 0.992691 + 2 H 0.214678 0.007309 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O 0.000000 1.000000 + Electronic spatial extent (au): = 15.4827 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.7764 Tot= 1.7764 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -6.7772 YY= -5.4218 ZZ= -4.5576 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -1.1917 YY= 0.1637 ZZ= 1.0279 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -2.0835 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.2605 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.1855 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -5.9202 YYYY= -3.8091 ZZZZ= -5.5119 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -1.6215 XXZZ= -2.1755 YYZZ= -1.7946 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 4.336925730687D+00 E-N=-1.878455428216D+02 KE= 7.529929176503D+01 + Symmetry A1 KE= 6.815316698019D+01 + Symmetry A2 KE= 9.438377409744D-37 + Symmetry B1 KE= 4.656363671383D+00 + Symmetry B2 KE= 2.489761113459D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -20.649163 29.211773 + 2 O -1.380585 2.790012 + 3 O -0.680835 2.074799 + 4 O -0.646633 2.328182 + 5 O -0.555883 2.489761 + 6 V 0.035548 0.112671 + 7 V 0.178801 0.380447 + 8 V 0.185718 0.318158 + 9 V 0.198621 0.365764 + 10 V 0.224636 0.566327 + 11 V 0.314734 0.593696 + 12 V 0.385073 0.507562 + 13 V 0.394909 0.521525 + 14 V 0.625755 1.380008 + 15 V 0.835289 1.479221 + 16 V 0.955705 1.145238 + 17 V 0.956747 1.146322 + 18 V 1.086405 1.391732 + 19 V 1.115059 1.398056 + 20 V 1.317548 2.711940 + 21 V 1.330033 3.623194 + 22 V 1.389482 3.718799 + 23 V 1.659780 3.154768 + 24 V 2.007315 2.387967 + 25 V 2.024379 2.385434 + 26 V 2.483562 4.855937 + 27 V 2.758398 3.963770 + 28 V 3.487491 4.768413 + 29 V 3.488263 4.767744 + 30 V 3.595154 4.903125 + 31 V 3.653841 4.903738 + 32 V 4.088551 5.615846 + Total kinetic energy from orbitals= 7.778905287849D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -1.850746 3.697594 -1.846848 + 2 Atom -0.116896 -0.031033 0.147929 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -1.8507 133.919 47.786 44.670 1.0000 0.0000 0.0000 + 1 O(17) Bbb -1.8468 133.637 47.685 44.576 0.0000 0.0000 1.0000 + Bcc 3.6976 -267.555 -95.470 -89.247 0.0000 1.0000 0.0000 + + Baa -0.1169 -62.370 -22.255 -20.804 1.0000 0.0000 0.0000 + 2 H(1) Bbb -0.0310 -16.558 -5.908 -5.523 0.0000 1.0000 0.0000 + Bcc 0.1479 78.928 28.163 26.328 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 19:21:41 2019, MaxMem= 13421772800 cpu: 6.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\H1O1(2)\LOOS\04-Apr-2 + 019\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,2\O\H,1,0.9761 + 3331\\Version=ES64L-G09RevD.01\HF=-75.3990997\MP2=-75.5656894\MP3=-75. + 5780916\PUHF=-75.3990997\PMP2-0=-75.5656894\MP4SDQ=-75.5801306\CCSD=-7 + 5.5806255\CCSD(T)=-75.5840396\RMSD=9.915e-09\PG=C*V [C*(H1O1)]\\@ + + + GARBAGE IN, GARBAGE OUT + Job cpu time: 0 days 0 hours 11 minutes 23.3 seconds. + File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 19:21:42 2019. diff --git a/G09/Large_core/Molecules/avdz/P2.out b/G09/Large_core/Molecules/avdz/P2.out new file mode 100644 index 0000000..fd7bebe --- /dev/null +++ b/G09/Large_core/Molecules/avdz/P2.out @@ -0,0 +1,2528 @@ + Entering Gaussian System, Link 0=g09 + Input=P2.inp + Output=P2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-111680.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 111681. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 19:21:42 2019, MaxMem= 13421772800 cpu: 2.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + P + P 1 PP + Variables: + PP 1.89532 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 31 31 + AtmWgt= 30.9737634 30.9737634 + NucSpn= 1 1 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 1.1316000 1.1316000 + AtZNuc= 15.0000000 15.0000000 + Leave Link 101 at Thu Apr 4 19:21:42 2019, MaxMem= 13421772800 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 15 0 0.000000 0.000000 0.000000 + 2 15 0 0.000000 0.000000 1.895316 + --------------------------------------------------------------------- + Stoichiometry P2 + Framework group D*H[C*(P.P)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 15 0 0.000000 0.000000 0.947658 + 2 15 0 0.000000 0.000000 -0.947658 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 9.0842665 9.0842665 + Leave Link 202 at Thu Apr 4 19:21:42 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 20 primitive shells out of 106 were deleted. + AO basis set (Overlap normalization): + Atom P1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 1.790814276611 + 0.9484000000D+05 0.2552359878D-03 + 0.1422000000D+05 0.1979823882D-02 + 0.3236000000D+04 0.1026485203D-01 + 0.9171000000D+03 0.4143747364D-01 + 0.2995000000D+03 0.1318300687D+00 + 0.1081000000D+03 0.3082722231D+00 + 0.4218000000D+02 0.4198812898D+00 + 0.1728000000D+02 0.2224305272D+00 + 0.4858000000D+01 0.1841567602D-01 + Atom P1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 1.790814276611 + 0.3236000000D+04 -0.5968380732D-04 + 0.9171000000D+03 -0.1893137803D-03 + 0.2995000000D+03 -0.3531267320D-02 + 0.1081000000D+03 -0.1578691497D-01 + 0.4218000000D+02 -0.8178538072D-01 + 0.1728000000D+02 -0.5315517357D-01 + 0.4858000000D+01 0.5091508541D+00 + 0.1818000000D+01 0.5935962500D+00 + Atom P1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 1.790814276611 + 0.3236000000D+04 -0.4939578343D-05 + 0.9171000000D+03 0.1847442598D-04 + 0.1081000000D+03 0.1007488212D-02 + 0.4218000000D+02 0.3104108700D-02 + 0.1728000000D+02 0.7609426376D-02 + 0.4858000000D+01 -0.9223370252D-01 + 0.1818000000D+01 -0.3856048195D+00 + 0.3372000000D+00 0.1196823700D+01 + Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.790814276611 + 0.1232000000D+00 0.1000000000D+01 + Atom P1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.790814276611 + 0.4170000000D-01 0.1000000000D+01 + Atom P1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 1.790814276611 + 0.3705000000D+03 0.3971948121D-02 + 0.8733000000D+02 0.3040942277D-01 + 0.2759000000D+02 0.1303107929D+00 + 0.1000000000D+02 0.3294093415D+00 + 0.3825000000D+01 0.4602762565D+00 + 0.1494000000D+01 0.2528480381D+00 + Atom P1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 1.790814276611 + 0.8733000000D+02 0.4203417805D-03 + 0.2759000000D+02 -0.2170318972D-02 + 0.1000000000D+02 0.4277732466D-04 + 0.3825000000D+01 -0.4223986262D-01 + 0.1494000000D+01 0.9232244981D-01 + 0.3921000000D+00 0.9549145721D+00 + Atom P1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 1.790814276611 + 0.1186000000D+00 0.1000000000D+01 + Atom P1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 1.790814276611 + 0.3430000000D-01 0.1000000000D+01 + Atom P1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 1.790814276611 + 0.3730000000D+00 0.1000000000D+01 + Atom P1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 1.790814276611 + 0.1130000000D+00 0.1000000000D+01 + Atom P2 Shell 12 S 9 bf 28 - 28 0.000000000000 0.000000000000 -1.790814276611 + 0.9484000000D+05 0.2552359878D-03 + 0.1422000000D+05 0.1979823882D-02 + 0.3236000000D+04 0.1026485203D-01 + 0.9171000000D+03 0.4143747364D-01 + 0.2995000000D+03 0.1318300687D+00 + 0.1081000000D+03 0.3082722231D+00 + 0.4218000000D+02 0.4198812898D+00 + 0.1728000000D+02 0.2224305272D+00 + 0.4858000000D+01 0.1841567602D-01 + Atom P2 Shell 13 S 8 bf 29 - 29 0.000000000000 0.000000000000 -1.790814276611 + 0.3236000000D+04 -0.5968380732D-04 + 0.9171000000D+03 -0.1893137803D-03 + 0.2995000000D+03 -0.3531267320D-02 + 0.1081000000D+03 -0.1578691497D-01 + 0.4218000000D+02 -0.8178538072D-01 + 0.1728000000D+02 -0.5315517357D-01 + 0.4858000000D+01 0.5091508541D+00 + 0.1818000000D+01 0.5935962500D+00 + Atom P2 Shell 14 S 8 bf 30 - 30 0.000000000000 0.000000000000 -1.790814276611 + 0.3236000000D+04 -0.4939578343D-05 + 0.9171000000D+03 0.1847442598D-04 + 0.1081000000D+03 0.1007488212D-02 + 0.4218000000D+02 0.3104108700D-02 + 0.1728000000D+02 0.7609426376D-02 + 0.4858000000D+01 -0.9223370252D-01 + 0.1818000000D+01 -0.3856048195D+00 + 0.3372000000D+00 0.1196823700D+01 + Atom P2 Shell 15 S 1 bf 31 - 31 0.000000000000 0.000000000000 -1.790814276611 + 0.1232000000D+00 0.1000000000D+01 + Atom P2 Shell 16 S 1 bf 32 - 32 0.000000000000 0.000000000000 -1.790814276611 + 0.4170000000D-01 0.1000000000D+01 + Atom P2 Shell 17 P 6 bf 33 - 35 0.000000000000 0.000000000000 -1.790814276611 + 0.3705000000D+03 0.3971948121D-02 + 0.8733000000D+02 0.3040942277D-01 + 0.2759000000D+02 0.1303107929D+00 + 0.1000000000D+02 0.3294093415D+00 + 0.3825000000D+01 0.4602762565D+00 + 0.1494000000D+01 0.2528480381D+00 + Atom P2 Shell 18 P 6 bf 36 - 38 0.000000000000 0.000000000000 -1.790814276611 + 0.8733000000D+02 0.4203417805D-03 + 0.2759000000D+02 -0.2170318972D-02 + 0.1000000000D+02 0.4277732466D-04 + 0.3825000000D+01 -0.4223986262D-01 + 0.1494000000D+01 0.9232244981D-01 + 0.3921000000D+00 0.9549145721D+00 + Atom P2 Shell 19 P 1 bf 39 - 41 0.000000000000 0.000000000000 -1.790814276611 + 0.1186000000D+00 0.1000000000D+01 + Atom P2 Shell 20 P 1 bf 42 - 44 0.000000000000 0.000000000000 -1.790814276611 + 0.3430000000D-01 0.1000000000D+01 + Atom P2 Shell 21 D 1 bf 45 - 49 0.000000000000 0.000000000000 -1.790814276611 + 0.3730000000D+00 0.1000000000D+01 + Atom P2 Shell 22 D 1 bf 50 - 54 0.000000000000 0.000000000000 -1.790814276611 + 0.1130000000D+00 0.1000000000D+01 + There are 15 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 6 symmetry adapted cartesian basis functions of B2G symmetry. + There are 6 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 15 symmetry adapted cartesian basis functions of B1U symmetry. + There are 6 symmetry adapted cartesian basis functions of B2U symmetry. + There are 6 symmetry adapted cartesian basis functions of B3U symmetry. + There are 13 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 6 symmetry adapted basis functions of B2G symmetry. + There are 6 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 13 symmetry adapted basis functions of B1U symmetry. + There are 6 symmetry adapted basis functions of B2U symmetry. + There are 6 symmetry adapted basis functions of B3U symmetry. + 54 basis functions, 162 primitive gaussians, 58 cartesian basis functions + 15 alpha electrons 15 beta electrons + nuclear repulsion energy 62.8205847303 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 19:21:42 2019, MaxMem= 13421772800 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 54 RedAO= T EigKep= 8.66D-04 NBF= 13 2 6 6 2 13 6 6 + NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 6 6 2 13 6 6 + Leave Link 302 at Thu Apr 4 19:21:42 2019, MaxMem= 13421772800 cpu: 4.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 19:21:42 2019, MaxMem= 13421772800 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 3.43D-02 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -680.776927148006 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) + (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) + Virtual (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) + (PIG) (SGU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (DLTU) + (DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) + (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (DLTG) (DLTG) + (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Thu Apr 4 19:21:42 2019, MaxMem= 13421772800 cpu: 3.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2012268. + IVT= 30698 IEndB= 30698 NGot= 13421772800 MDV= 13421440317 + LenX= 13421440317 LenY= 13421436512 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -681.435903761402 + DIIS: error= 3.38D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -681.435903761402 IErMin= 1 ErrMin= 3.38D-02 + ErrMax= 3.38D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D-02 BMatP= 6.26D-02 + IDIUse=3 WtCom= 6.62D-01 WtEn= 3.38D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.386 Goal= None Shift= 0.000 + GapD= 0.386 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=5.53D-03 MaxDP=4.84D-02 OVMax= 6.51D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -681.452604999005 Delta-E= -0.016701237603 Rises=F Damp=T + DIIS: error= 1.66D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -681.452604999005 IErMin= 2 ErrMin= 1.66D-02 + ErrMax= 1.66D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-02 BMatP= 6.26D-02 + IDIUse=3 WtCom= 8.34D-01 WtEn= 1.66D-01 + Coeff-Com: -0.996D+00 0.200D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.831D+00 0.183D+01 + Gap= 0.389 Goal= None Shift= 0.000 + RMSDP=3.30D-03 MaxDP=3.66D-02 DE=-1.67D-02 OVMax= 1.46D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -681.469759168180 Delta-E= -0.017154169175 Rises=F Damp=F + DIIS: error= 1.83D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -681.469759168180 IErMin= 3 ErrMin= 1.83D-03 + ErrMax= 1.83D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-05 BMatP= 1.63D-02 + IDIUse=3 WtCom= 9.82D-01 WtEn= 1.83D-02 + Coeff-Com: -0.808D-01 0.139D+00 0.942D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.793D-01 0.137D+00 0.943D+00 + Gap= 0.386 Goal= None Shift= 0.000 + RMSDP=4.21D-04 MaxDP=5.80D-03 DE=-1.72D-02 OVMax= 5.75D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -681.469899587220 Delta-E= -0.000140419040 Rises=F Damp=F + DIIS: error= 4.65D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -681.469899587220 IErMin= 4 ErrMin= 4.65D-04 + ErrMax= 4.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-06 BMatP= 5.85D-05 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.65D-03 + Coeff-Com: 0.712D-01-0.138D+00-0.345D+00 0.141D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.708D-01-0.137D+00-0.343D+00 0.141D+01 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=1.78D-04 MaxDP=2.60D-03 DE=-1.40D-04 OVMax= 2.43D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -681.469920745538 Delta-E= -0.000021158318 Rises=F Damp=F + DIIS: error= 8.15D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -681.469920745538 IErMin= 5 ErrMin= 8.15D-05 + ErrMax= 8.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-08 BMatP= 5.64D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.827D-02 0.166D-01 0.293D-01-0.196D+00 0.116D+01 + Coeff: -0.827D-02 0.166D-01 0.293D-01-0.196D+00 0.116D+01 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=1.15D-05 MaxDP=1.48D-04 DE=-2.12D-05 OVMax= 3.28D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -681.469921029189 Delta-E= -0.000000283651 Rises=F Damp=F + DIIS: error= 2.26D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -681.469921029189 IErMin= 6 ErrMin= 2.26D-05 + ErrMax= 2.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-09 BMatP= 6.71D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.925D-03-0.209D-02 0.173D-02 0.249D-01-0.466D+00 0.144D+01 + Coeff: 0.925D-03-0.209D-02 0.173D-02 0.249D-01-0.466D+00 0.144D+01 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=4.17D-06 MaxDP=5.46D-05 DE=-2.84D-07 OVMax= 1.06D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -681.469921050770 Delta-E= -0.000000021581 Rises=F Damp=F + DIIS: error= 1.55D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -681.469921050770 IErMin= 7 ErrMin= 1.55D-06 + ErrMax= 1.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-11 BMatP= 4.92D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.212D-04-0.153D-05-0.104D-02 0.491D-03 0.471D-01-0.221D+00 + Coeff-Com: 0.117D+01 + Coeff: 0.212D-04-0.153D-05-0.104D-02 0.491D-03 0.471D-01-0.221D+00 + Coeff: 0.117D+01 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=4.06D-07 MaxDP=3.95D-06 DE=-2.16D-08 OVMax= 7.75D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -681.469921050923 Delta-E= -0.000000000153 Rises=F Damp=F + DIIS: error= 1.88D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -681.469921050923 IErMin= 8 ErrMin= 1.88D-07 + ErrMax= 1.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.98D-13 BMatP= 4.10D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.630D-05 0.680D-05 0.144D-03-0.169D-03-0.428D-02 0.275D-01 + Coeff-Com: -0.244D+00 0.122D+01 + Coeff: -0.630D-05 0.680D-05 0.144D-03-0.169D-03-0.428D-02 0.275D-01 + Coeff: -0.244D+00 0.122D+01 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=5.95D-08 MaxDP=4.66D-07 DE=-1.53D-10 OVMax= 9.89D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -681.469921050925 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 2.33D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -681.469921050925 IErMin= 9 ErrMin= 2.33D-08 + ErrMax= 2.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-14 BMatP= 6.98D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.126D-06 0.668D-06-0.246D-04 0.394D-04 0.401D-03-0.444D-02 + Coeff-Com: 0.550D-01-0.387D+00 0.134D+01 + Coeff: 0.126D-06 0.668D-06-0.246D-04 0.394D-04 0.401D-03-0.444D-02 + Coeff: 0.550D-01-0.387D+00 0.134D+01 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=1.04D-08 MaxDP=1.06D-07 DE=-2.39D-12 OVMax= 1.81D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -681.469921050926 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 3.18D-09 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -681.469921050926 IErMin=10 ErrMin= 3.18D-09 + ErrMax= 3.18D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-16 BMatP= 2.22D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.387D-06 0.704D-06 0.194D-05-0.110D-04 0.785D-04 0.105D-03 + Coeff-Com: -0.558D-02 0.563D-01-0.279D+00 0.123D+01 + Coeff: -0.387D-06 0.704D-06 0.194D-05-0.110D-04 0.785D-04 0.105D-03 + Coeff: -0.558D-02 0.563D-01-0.279D+00 0.123D+01 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=1.37D-09 MaxDP=1.74D-08 DE=-5.68D-13 OVMax= 1.58D-08 + + SCF Done: E(ROHF) = -681.469921051 A.U. after 10 cycles + NFock= 10 Conv=0.14D-08 -V/T= 2.0003 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 6.812883461030D+02 PE=-1.749489137165D+03 EE= 3.239102852807D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Thu Apr 4 19:21:43 2019, MaxMem= 13421772800 cpu: 10.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 3.43D-02 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.96D-04 + Largest core mixing into a valence orbital is 2.35D-04 + Largest valence mixing into a core orbital is 3.96D-04 + Largest core mixing into a valence orbital is 2.35D-04 + Range of M.O.s used for correlation: 11 54 + NBasis= 54 NAE= 15 NBE= 15 NFC= 10 NFV= 0 + NROrb= 44 NOA= 5 NOB= 5 NVA= 39 NVB= 39 + + **** Warning!!: The largest alpha MO coefficient is 0.14833433D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.14833433D+02 + + Singles contribution to E2= -0.4040126993D-17 + Leave Link 801 at Thu Apr 4 19:21:43 2019, MaxMem= 13421772800 cpu: 4.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 5 LenV= 13421529142 + LASXX= 25106 LTotXX= 25106 LenRXX= 52852 + LTotAB= 27746 MaxLAS= 209660 LenRXY= 0 + NonZer= 77958 LenScr= 720896 LnRSAI= 209660 + LnScr1= 720896 LExtra= 0 Total= 1704304 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 5 LenV= 13421529142 + LASXX= 25106 LTotXX= 25106 LenRXX= 46804 + LTotAB= 21698 MaxLAS= 209660 LenRXY= 0 + NonZer= 71910 LenScr= 720896 LnRSAI= 209660 + LnScr1= 720896 LExtra= 0 Total= 1698256 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.2087683732D-01 E2= -0.3017483673D-01 + alpha-beta T2 = 0.1164555167D+00 E2= -0.1750679860D+00 + beta-beta T2 = 0.2087683732D-01 E2= -0.3017483673D-01 + ANorm= 0.1076201278D+01 + E2 = -0.2354176594D+00 EUMP2 = -0.68170533871036D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.68146992105D+03 E(PMP2)= -0.68170533871D+03 + Leave Link 804 at Thu Apr 4 19:21:44 2019, MaxMem= 13421772800 cpu: 5.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 10 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1930757. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + MP4(R+Q)= 0.25918094D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.2642650D-01 conv= 1.00D-05. + RLE energy= -0.2252076615 + E3= -0.15245216D-01 EROMP3= -0.68172058393D+03 + E4(SDQ)= -0.20868014D-02 ROMP4(SDQ)= -0.68172267073D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.22474478 E(Corr)= -681.69466583 + NORM(A)= 0.10687664D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 4.5176634D-01 conv= 1.00D-05. + RLE energy= -0.2308993961 + DE(Corr)= -0.24014863 E(CORR)= -681.71006968 Delta=-1.54D-02 + NORM(A)= 0.10719222D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.2041263D-01 conv= 1.00D-05. + RLE energy= -0.2406995367 + DE(Corr)= -0.24382220 E(CORR)= -681.71374325 Delta=-3.67D-03 + NORM(A)= 0.10796605D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.1146516D-01 conv= 1.00D-05. + RLE energy= -0.2515680979 + DE(Corr)= -0.24682592 E(CORR)= -681.71674697 Delta=-3.00D-03 + NORM(A)= 0.10918605D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.3047845D-02 conv= 1.00D-05. + RLE energy= -0.2521835830 + DE(Corr)= -0.25232490 E(CORR)= -681.72224595 Delta=-5.50D-03 + NORM(A)= 0.10930584D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.3938222D-02 conv= 1.00D-05. + RLE energy= -0.2528746955 + DE(Corr)= -0.25251191 E(CORR)= -681.72243296 Delta=-1.87D-04 + NORM(A)= 0.10940606D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.5508723D-03 conv= 1.00D-05. + RLE energy= -0.2528691630 + DE(Corr)= -0.25287509 E(CORR)= -681.72279614 Delta=-3.63D-04 + NORM(A)= 0.10940669D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 5.0520041D-04 conv= 1.00D-05. + RLE energy= -0.2528746739 + DE(Corr)= -0.25287482 E(CORR)= -681.72279587 Delta= 2.66D-07 + NORM(A)= 0.10940665D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.7161152D-04 conv= 1.00D-05. + RLE energy= -0.2528729192 + DE(Corr)= -0.25287281 E(CORR)= -681.72279386 Delta= 2.01D-06 + NORM(A)= 0.10940656D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 6.1116572D-05 conv= 1.00D-05. + RLE energy= -0.2528737566 + DE(Corr)= -0.25287351 E(CORR)= -681.72279456 Delta=-7.02D-07 + NORM(A)= 0.10940659D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.3338654D-05 conv= 1.00D-05. + RLE energy= -0.2528736536 + DE(Corr)= -0.25287359 E(CORR)= -681.72279465 Delta=-8.34D-08 + NORM(A)= 0.10940659D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 4.1719261D-06 conv= 1.00D-05. + RLE energy= -0.2528737015 + DE(Corr)= -0.25287368 E(CORR)= -681.72279473 Delta=-8.81D-08 + NORM(A)= 0.10940660D+01 + CI/CC converged in 12 iterations to DelEn=-8.81D-08 Conv= 1.00D-07 ErrA1= 4.17D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 15 15 17 17 -0.108132D+00 + ABAB 14 14 16 16 -0.108132D+00 + Largest amplitude= 1.08D-01 + Time for triples= 3252.26 seconds. + T4(CCSD)= -0.16231641D-01 + T5(CCSD)= 0.54565049D-03 + CCSD(T)= -0.68173848072D+03 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 19:24:17 2019, MaxMem= 13421772800 cpu: 3546.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) + Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) + (PIG) (SGU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (SGG) + (DLTU) (DLTU) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) + (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (DLTG) (DLTG) + (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGU) 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2.00710 1.00355 1.00355 0.00000 + 3 3S 0.94439 0.47220 0.47220 0.00000 + 4 4S 0.86032 0.43016 0.43016 0.00000 + 5 5S 0.01792 0.00896 0.00896 0.00000 + 6 6PX 1.99148 0.99574 0.99574 0.00000 + 7 6PY 1.99148 0.99574 0.99574 0.00000 + 8 6PZ 1.99395 0.99697 0.99697 0.00000 + 9 7PX 0.44056 0.22028 0.22028 0.00000 + 10 7PY 0.44056 0.22028 0.22028 0.00000 + 11 7PZ 0.71605 0.35802 0.35802 0.00000 + 12 8PX 0.49472 0.24736 0.24736 0.00000 + 13 8PY 0.49472 0.24736 0.24736 0.00000 + 14 8PZ 0.42519 0.21259 0.21259 0.00000 + 15 9PX 0.02326 0.01163 0.01163 0.00000 + 16 9PY 0.02326 0.01163 0.01163 0.00000 + 17 9PZ 0.00680 0.00340 0.00340 0.00000 + 18 10D 0 0.03105 0.01553 0.01553 0.00000 + 19 10D+1 0.03288 0.01644 0.01644 0.00000 + 20 10D-1 0.03288 0.01644 0.01644 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00286 -0.00143 -0.00143 0.00000 + 24 11D+1 0.01710 0.00855 0.00855 0.00000 + 25 11D-1 0.01710 0.00855 0.00855 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + 28 2 P 1S 2.00009 1.00004 1.00004 0.00000 + 29 2S 2.00710 1.00355 1.00355 0.00000 + 30 3S 0.94439 0.47220 0.47220 0.00000 + 31 4S 0.86032 0.43016 0.43016 0.00000 + 32 5S 0.01792 0.00896 0.00896 0.00000 + 33 6PX 1.99148 0.99574 0.99574 0.00000 + 34 6PY 1.99148 0.99574 0.99574 0.00000 + 35 6PZ 1.99395 0.99697 0.99697 0.00000 + 36 7PX 0.44056 0.22028 0.22028 0.00000 + 37 7PY 0.44056 0.22028 0.22028 0.00000 + 38 7PZ 0.71605 0.35802 0.35802 0.00000 + 39 8PX 0.49472 0.24736 0.24736 0.00000 + 40 8PY 0.49472 0.24736 0.24736 0.00000 + 41 8PZ 0.42519 0.21259 0.21259 0.00000 + 42 9PX 0.02326 0.01163 0.01163 0.00000 + 43 9PY 0.02326 0.01163 0.01163 0.00000 + 44 9PZ 0.00680 0.00340 0.00340 0.00000 + 45 10D 0 0.03105 0.01553 0.01553 0.00000 + 46 10D+1 0.03288 0.01644 0.01644 0.00000 + 47 10D-1 0.03288 0.01644 0.01644 0.00000 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 -0.00286 -0.00143 -0.00143 0.00000 + 51 11D+1 0.01710 0.00855 0.00855 0.00000 + 52 11D-1 0.01710 0.00855 0.00855 0.00000 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 P 14.163568 0.836432 + 2 P 0.836432 14.163568 + Atomic-Atomic Spin Densities. + 1 2 + 1 P 0.000000 0.000000 + 2 P 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 P 0.000000 0.000000 + 2 P 0.000000 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 P 0.000000 0.000000 + 2 P 0.000000 0.000000 + Electronic spatial extent (au): = 155.1995 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -26.9026 YY= -26.9026 ZZ= -25.5372 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.4551 YY= -0.4551 ZZ= 0.9103 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -44.6145 YYYY= -44.6145 ZZZZ= -187.7245 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -14.8715 XXZZ= -36.3745 YYZZ= -36.3745 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 6.282058473027D+01 E-N=-1.749489137069D+03 KE= 6.812883461030D+02 + Symmetry AG KE= 2.807460260921D+02 + Symmetry B1G KE= 5.535152604944D-35 + Symmetry B2G KE= 2.954707466515D+01 + Symmetry B3G KE= 2.954707466515D+01 + Symmetry AU KE= 3.501616582632D-34 + Symmetry B1U KE= 2.776440140905D+02 + Symmetry B2U KE= 3.190207829507D+01 + Symmetry B3U KE= 3.190207829507D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -79.984044 106.213817 + 2 (SGU)--O -79.984040 106.215256 + 3 (SGG)--O -7.525458 15.858132 + 4 (SGU)--O -7.524822 15.861563 + 5 (SGG)--O -5.418025 14.754017 + 6 (PIU)--O -5.416399 14.770649 + 7 (PIU)--O -5.416399 14.770649 + 8 (PIG)--O -5.416139 14.773537 + 9 (PIG)--O -5.416139 14.773537 + 10 (SGU)--O -5.415775 14.796707 + 11 (SGG)--O -0.907866 1.899638 + 12 (SGU)--O -0.609483 1.948481 + 13 (SGG)--O -0.410013 1.647409 + 14 (PIU)--O -0.372754 1.180390 + 15 (PIU)--O -0.372754 1.180390 + 16 (PIG)--V 0.014392 0.983405 + 17 (PIG)--V 0.014392 0.983405 + 18 (SGU)--V 0.058455 0.149146 + 19 (SGG)--V 0.091675 0.283772 + 20 (PIU)--V 0.099948 0.200878 + 21 (PIU)--V 0.099948 0.200878 + 22 (SGG)--V 0.110034 0.209789 + 23 (PIG)--V 0.140000 0.478885 + 24 (PIG)--V 0.140000 0.478885 + 25 (SGU)--V 0.199832 0.659320 + 26 (DLTG)--V 0.241804 0.402427 + 27 (DLTG)--V 0.241804 0.402427 + 28 (SGU)--V 0.253280 0.826916 + 29 (PIU)--V 0.317848 0.540296 + 30 (PIU)--V 0.317848 0.540296 + 31 (SGG)--V 0.358570 0.653127 + 32 (DLTU)--V 0.376181 0.486689 + 33 (DLTU)--V 0.376181 0.486689 + 34 (PIG)--V 0.484028 0.838134 + 35 (PIG)--V 0.484028 0.838134 + 36 (SGU)--V 0.517406 1.499136 + 37 (PIU)--V 0.687916 2.098823 + 38 (PIU)--V 0.687916 2.098823 + 39 (SGG)--V 0.712889 2.390853 + 40 (SGG)--V 0.774278 1.403250 + 41 (SGU)--V 0.777882 2.407567 + 42 (PIU)--V 0.808143 1.793260 + 43 (PIU)--V 0.808143 1.793260 + 44 (PIG)--V 0.815920 2.443342 + 45 (PIG)--V 0.815920 2.443342 + 46 (DLTG)--V 0.856831 1.439164 + 47 (DLTG)--V 0.856831 1.439164 + 48 (DLTU)--V 0.953824 1.575960 + 49 (DLTU)--V 0.953824 1.575960 + 50 (SGG)--V 1.027475 2.350372 + 51 (PIG)--V 1.125307 1.980644 + 52 (PIG)--V 1.125307 1.980644 + 53 (SGU)--V 1.320945 3.675798 + 54 (SGU)--V 1.569423 2.516221 + Total kinetic energy from orbitals= 6.812883461030D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 P(31) 0.00000 0.00000 0.00000 0.00000 + 2 P(31) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 P(31) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 P(31) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 19:24:17 2019, MaxMem= 13421772800 cpu: 4.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\P2\LOOS\04-Apr-2019\0 + \\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\P\P,1,1.8953162\\ + Version=ES64L-G09RevD.01\State=1-SGG\HF=-681.4699211\MP2=-681.7053387\ + MP3=-681.7205839\PUHF=-681.4699211\PMP2-0=-681.7053387\MP4SDQ=-681.722 + 6707\CCSD=-681.7227947\CCSD(T)=-681.7384807\RMSD=1.373e-09\PG=D*H [C*( + P1.P1)]\\@ + + + TOWERING GENIUS DISDAINS A BEATEN PATH. IT SEEKS + REGIONS HITHERTO UNEXPLORED. + + -- ABRAHAM LINCOLN + Job cpu time: 0 days 0 hours 59 minutes 48.8 seconds. + File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 19:24:17 2019. diff --git a/G09/Large_core/Molecules/avdz/PH2.out b/G09/Large_core/Molecules/avdz/PH2.out new file mode 100644 index 0000000..f95d10b --- /dev/null +++ b/G09/Large_core/Molecules/avdz/PH2.out @@ -0,0 +1,2022 @@ + Entering Gaussian System, Link 0=g09 + Input=PH2.inp + Output=PH2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-111988.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 111989. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 19:24:17 2019, MaxMem= 13421772800 cpu: 1.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + P + X 1 1. + H 1 R 2 A + H 1 R 2 A 3 180. 0 + Variables: + R 1.42692 + A 45.79312 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 31 1 1 + AtmWgt= 30.9737634 1.0078250 1.0078250 + NucSpn= 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 1.1316000 2.7928460 2.7928460 + AtZNuc= 15.0000000 1.0000000 1.0000000 + Leave Link 101 at Thu Apr 4 19:24:18 2019, MaxMem= 13421772800 cpu: 1.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 15 0 0.000000 0.000000 0.000000 + 2 1 0 1.022856 0.000000 0.994923 + 3 1 0 -1.022856 0.000000 0.994923 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 P 0.000000 + 2 H 1.426922 0.000000 + 3 H 1.426922 2.045712 0.000000 + Stoichiometry H2P(2) + Framework group C2V[C2(P),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 15 0 0.000000 0.000000 0.117050 + 2 1 0 0.000000 1.022856 -0.877873 + 3 1 0 0.000000 -1.022856 -0.877873 + --------------------------------------------------------------------- + Rotational constants (GHZ): 269.7763343 239.6476930 126.9105356 + Leave Link 202 at Thu Apr 4 19:24:18 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 67 were deleted. + AO basis set (Overlap normalization): + Atom P1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.221191969699 + 0.9484000000D+05 0.2552359878D-03 + 0.1422000000D+05 0.1979823882D-02 + 0.3236000000D+04 0.1026485203D-01 + 0.9171000000D+03 0.4143747364D-01 + 0.2995000000D+03 0.1318300687D+00 + 0.1081000000D+03 0.3082722231D+00 + 0.4218000000D+02 0.4198812898D+00 + 0.1728000000D+02 0.2224305272D+00 + 0.4858000000D+01 0.1841567602D-01 + Atom P1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.221191969699 + 0.3236000000D+04 -0.5968380732D-04 + 0.9171000000D+03 -0.1893137803D-03 + 0.2995000000D+03 -0.3531267320D-02 + 0.1081000000D+03 -0.1578691497D-01 + 0.4218000000D+02 -0.8178538072D-01 + 0.1728000000D+02 -0.5315517357D-01 + 0.4858000000D+01 0.5091508541D+00 + 0.1818000000D+01 0.5935962500D+00 + Atom P1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.221191969699 + 0.3236000000D+04 -0.4939578343D-05 + 0.9171000000D+03 0.1847442598D-04 + 0.1081000000D+03 0.1007488212D-02 + 0.4218000000D+02 0.3104108700D-02 + 0.1728000000D+02 0.7609426376D-02 + 0.4858000000D+01 -0.9223370252D-01 + 0.1818000000D+01 -0.3856048195D+00 + 0.3372000000D+00 0.1196823700D+01 + Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.221191969699 + 0.1232000000D+00 0.1000000000D+01 + Atom P1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.221191969699 + 0.4170000000D-01 0.1000000000D+01 + Atom P1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.221191969699 + 0.3705000000D+03 0.3971948121D-02 + 0.8733000000D+02 0.3040942277D-01 + 0.2759000000D+02 0.1303107929D+00 + 0.1000000000D+02 0.3294093415D+00 + 0.3825000000D+01 0.4602762565D+00 + 0.1494000000D+01 0.2528480381D+00 + Atom P1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.221191969699 + 0.8733000000D+02 0.4203417805D-03 + 0.2759000000D+02 -0.2170318972D-02 + 0.1000000000D+02 0.4277732466D-04 + 0.3825000000D+01 -0.4223986262D-01 + 0.1494000000D+01 0.9232244981D-01 + 0.3921000000D+00 0.9549145721D+00 + Atom P1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.221191969699 + 0.1186000000D+00 0.1000000000D+01 + Atom P1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.221191969699 + 0.3430000000D-01 0.1000000000D+01 + Atom P1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.221191969699 + 0.3730000000D+00 0.1000000000D+01 + Atom P1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.221191969699 + 0.1130000000D+00 0.1000000000D+01 + Atom H2 Shell 12 S 3 bf 28 - 28 0.000000000000 1.932917291972 -1.658939772743 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 13 S 1 bf 29 - 29 0.000000000000 1.932917291972 -1.658939772743 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 14 S 1 bf 30 - 30 0.000000000000 1.932917291972 -1.658939772743 + 0.2974000000D-01 0.1000000000D+01 + Atom H2 Shell 15 P 1 bf 31 - 33 0.000000000000 1.932917291972 -1.658939772743 + 0.7270000000D+00 0.1000000000D+01 + Atom H2 Shell 16 P 1 bf 34 - 36 0.000000000000 1.932917291972 -1.658939772743 + 0.1410000000D+00 0.1000000000D+01 + Atom H3 Shell 17 S 3 bf 37 - 37 0.000000000000 -1.932917291972 -1.658939772743 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 18 S 1 bf 38 - 38 0.000000000000 -1.932917291972 -1.658939772743 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 19 S 1 bf 39 - 39 0.000000000000 -1.932917291972 -1.658939772743 + 0.2974000000D-01 0.1000000000D+01 + Atom H3 Shell 20 P 1 bf 40 - 42 0.000000000000 -1.932917291972 -1.658939772743 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 21 P 1 bf 43 - 45 0.000000000000 -1.932917291972 -1.658939772743 + 0.1410000000D+00 0.1000000000D+01 + There are 22 symmetry adapted cartesian basis functions of A1 symmetry. + There are 4 symmetry adapted cartesian basis functions of A2 symmetry. + There are 8 symmetry adapted cartesian basis functions of B1 symmetry. + There are 13 symmetry adapted cartesian basis functions of B2 symmetry. + There are 20 symmetry adapted basis functions of A1 symmetry. + There are 4 symmetry adapted basis functions of A2 symmetry. + There are 8 symmetry adapted basis functions of B1 symmetry. + There are 13 symmetry adapted basis functions of B2 symmetry. + 45 basis functions, 103 primitive gaussians, 47 cartesian basis functions + 9 alpha electrons 8 beta electrons + nuclear repulsion energy 11.3842458882 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 19:24:18 2019, MaxMem= 13421772800 cpu: 0.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 45 RedAO= T EigKep= 7.69D-04 NBF= 20 4 8 13 + NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 8 13 + Leave Link 302 at Thu Apr 4 19:24:18 2019, MaxMem= 13421772800 cpu: 3.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 19:24:18 2019, MaxMem= 13421772800 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.97D-02 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -341.532461745388 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (B2) (A1) (B1) (A1) (A1) (A1) (B2) (A2) + (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (B1) + (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) + (B2) (A2) (B1) (A1) (A1) (B2) + The electronic state of the initial guess is 2-B1. + Leave Link 401 at Thu Apr 4 19:24:18 2019, MaxMem= 13421772800 cpu: 4.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1419662. + IVT= 26779 IEndB= 26779 NGot= 13421772800 MDV= 13421457157 + LenX= 13421457157 LenY= 13421454507 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1035 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -341.854458089320 + DIIS: error= 3.27D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -341.854458089320 IErMin= 1 ErrMin= 3.27D-02 + ErrMax= 3.27D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-02 BMatP= 3.20D-02 + IDIUse=3 WtCom= 6.73D-01 WtEn= 3.27D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.187 Goal= None Shift= 0.000 + GapD= 0.187 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=4.95D-03 MaxDP=8.75D-02 OVMax= 5.18D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -341.861309073197 Delta-E= -0.006850983877 Rises=F Damp=T + DIIS: error= 1.64D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -341.861309073197 IErMin= 2 ErrMin= 1.64D-02 + ErrMax= 1.64D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.43D-03 BMatP= 3.20D-02 + IDIUse=3 WtCom= 8.36D-01 WtEn= 1.64D-01 + Coeff-Com: -0.101D+01 0.201D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.846D+00 0.185D+01 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=2.84D-03 MaxDP=4.20D-02 DE=-6.85D-03 OVMax= 4.16D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -341.868726457486 Delta-E= -0.007417384288 Rises=F Damp=F + DIIS: error= 3.95D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -341.868726457486 IErMin= 3 ErrMin= 3.95D-03 + ErrMax= 3.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-04 BMatP= 8.43D-03 + IDIUse=3 WtCom= 9.61D-01 WtEn= 3.95D-02 + Coeff-Com: -0.422D+00 0.803D+00 0.619D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.405D+00 0.772D+00 0.634D+00 + Gap= 0.145 Goal= None Shift= 0.000 + RMSDP=8.70D-04 MaxDP=3.00D-02 DE=-7.42D-03 OVMax= 2.93D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -341.869246999191 Delta-E= -0.000520541705 Rises=F Damp=F + DIIS: error= 1.61D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -341.869246999191 IErMin= 4 ErrMin= 1.61D-03 + ErrMax= 1.61D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-05 BMatP= 2.27D-04 + IDIUse=3 WtCom= 9.84D-01 WtEn= 1.61D-02 + Coeff-Com: -0.673D-01 0.127D+00-0.201D+00 0.114D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.662D-01 0.125D+00-0.198D+00 0.114D+01 + Gap= 0.143 Goal= None Shift= 0.000 + RMSDP=2.83D-04 MaxDP=8.95D-03 DE=-5.21D-04 OVMax= 8.29D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -341.869307256679 Delta-E= -0.000060257489 Rises=F Damp=F + DIIS: error= 4.41D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -341.869307256679 IErMin= 5 ErrMin= 4.41D-04 + ErrMax= 4.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-06 BMatP= 2.54D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.41D-03 + Coeff-Com: 0.177D-01-0.349D-01-0.111D+00-0.571D-02 0.113D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.177D-01-0.348D-01-0.111D+00-0.568D-02 0.113D+01 + Gap= 0.144 Goal= None Shift= 0.000 + RMSDP=1.43D-04 MaxDP=3.34D-03 DE=-6.03D-05 OVMax= 4.56D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -341.869315313024 Delta-E= -0.000008056344 Rises=F Damp=F + DIIS: error= 6.78D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -341.869315313024 IErMin= 6 ErrMin= 6.78D-05 + ErrMax= 6.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 2.77D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.175D-02 0.349D-02 0.462D-01-0.536D-01-0.190D+00 0.120D+01 + Coeff: -0.175D-02 0.349D-02 0.462D-01-0.536D-01-0.190D+00 0.120D+01 + Gap= 0.144 Goal= None Shift= 0.000 + RMSDP=3.02D-05 MaxDP=9.54D-04 DE=-8.06D-06 OVMax= 7.05D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -341.869315592403 Delta-E= -0.000000279379 Rises=F Damp=F + DIIS: error= 1.28D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -341.869315592403 IErMin= 7 ErrMin= 1.28D-05 + ErrMax= 1.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-09 BMatP= 1.09D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.747D-03-0.135D-02-0.166D-02 0.178D-02-0.218D-01 0.138D-01 + Coeff-Com: 0.101D+01 + Coeff: 0.747D-03-0.135D-02-0.166D-02 0.178D-02-0.218D-01 0.138D-01 + Coeff: 0.101D+01 + Gap= 0.144 Goal= None Shift= 0.000 + RMSDP=5.51D-06 MaxDP=1.70D-04 DE=-2.79D-07 OVMax= 1.51D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -341.869315605046 Delta-E= -0.000000012643 Rises=F Damp=F + DIIS: error= 4.00D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -341.869315605046 IErMin= 8 ErrMin= 4.00D-06 + ErrMax= 4.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-10 BMatP= 3.78D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.120D-03-0.267D-03-0.204D-02 0.365D-02 0.945D-02-0.671D-01 + Coeff-Com: -0.531D-01 0.111D+01 + Coeff: 0.120D-03-0.267D-03-0.204D-02 0.365D-02 0.945D-02-0.671D-01 + Coeff: -0.531D-01 0.111D+01 + Gap= 0.144 Goal= None Shift= 0.000 + RMSDP=1.07D-06 MaxDP=2.58D-05 DE=-1.26D-08 OVMax= 2.23D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -341.869315605859 Delta-E= -0.000000000813 Rises=F Damp=F + DIIS: error= 9.02D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -341.869315605859 IErMin= 9 ErrMin= 9.02D-07 + ErrMax= 9.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-11 BMatP= 2.59D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.310D-04-0.554D-04 0.165D-03-0.839D-04 0.404D-03 0.460D-02 + Coeff-Com: -0.384D-01-0.136D+00 0.117D+01 + Coeff: 0.310D-04-0.554D-04 0.165D-03-0.839D-04 0.404D-03 0.460D-02 + Coeff: -0.384D-01-0.136D+00 0.117D+01 + Gap= 0.144 Goal= None Shift= 0.000 + RMSDP=2.48D-07 MaxDP=4.11D-06 DE=-8.13D-10 OVMax= 4.55D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -341.869315605896 Delta-E= -0.000000000036 Rises=F Damp=F + DIIS: error= 1.68D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -341.869315605896 IErMin=10 ErrMin= 1.68D-07 + ErrMax= 1.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-13 BMatP= 1.11D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.127D-04-0.243D-04 0.481D-04-0.977D-04-0.233D-03 0.176D-02 + Coeff-Com: 0.546D-02-0.233D-01-0.111D+00 0.113D+01 + Coeff: 0.127D-04-0.243D-04 0.481D-04-0.977D-04-0.233D-03 0.176D-02 + Coeff: 0.546D-02-0.233D-01-0.111D+00 0.113D+01 + Gap= 0.144 Goal= None Shift= 0.000 + RMSDP=3.21D-08 MaxDP=7.15D-07 DE=-3.63D-11 OVMax= 8.69D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -341.869315605897 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 5.15D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -341.869315605897 IErMin=11 ErrMin= 5.15D-08 + ErrMax= 5.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-14 BMatP= 3.68D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.101D-05-0.219D-05-0.133D-04 0.349D-04 0.554D-04-0.483D-03 + Coeff-Com: 0.268D-03 0.681D-02-0.120D-01-0.222D+00 0.123D+01 + Coeff: 0.101D-05-0.219D-05-0.133D-04 0.349D-04 0.554D-04-0.483D-03 + Coeff: 0.268D-03 0.681D-02-0.120D-01-0.222D+00 0.123D+01 + Gap= 0.144 Goal= None Shift= 0.000 + RMSDP=1.25D-08 MaxDP=4.31D-07 DE=-1.14D-12 OVMax= 3.73D-07 + + Cycle 12 Pass 1 IDiag 1: + E= -341.869315605896 Delta-E= 0.000000000001 Rises=F Damp=F + DIIS: error= 4.36D-09 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=11 EnMin= -341.869315605897 IErMin=12 ErrMin= 4.36D-09 + ErrMax= 4.36D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-16 BMatP= 2.90D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.112D-06 0.271D-06 0.220D-05-0.479D-05-0.809D-05 0.761D-04 + Coeff-Com: -0.107D-03-0.164D-02 0.628D-02 0.328D-01-0.315D+00 0.128D+01 + Coeff: -0.112D-06 0.271D-06 0.220D-05-0.479D-05-0.809D-05 0.761D-04 + Coeff: -0.107D-03-0.164D-02 0.628D-02 0.328D-01-0.315D+00 0.128D+01 + Gap= 0.144 Goal= None Shift= 0.000 + RMSDP=1.77D-09 MaxDP=5.97D-08 DE= 5.12D-13 OVMax= 4.87D-08 + + SCF Done: E(ROHF) = -341.869315606 A.U. after 12 cycles + NFock= 12 Conv=0.18D-08 -V/T= 2.0003 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 3.417615674297D+02 PE=-8.370610104410D+02 EE= 1.420458815172D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Thu Apr 4 19:24:19 2019, MaxMem= 13421772800 cpu: 10.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 2.97D-02 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.54D-04 + Largest core mixing into a valence orbital is 1.56D-04 + Largest valence mixing into a core orbital is 3.78D-04 + Largest core mixing into a valence orbital is 1.64D-04 + Range of M.O.s used for correlation: 6 45 + NBasis= 45 NAE= 9 NBE= 8 NFC= 5 NFV= 0 + NROrb= 40 NOA= 4 NOB= 3 NVA= 36 NVB= 37 + + **** Warning!!: The largest alpha MO coefficient is 0.21069405D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.20645241D+02 + + Singles contribution to E2= -0.2736218608D-02 + Leave Link 801 at Thu Apr 4 19:24:19 2019, MaxMem= 13421772800 cpu: 4.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 13421555804 + LASXX= 30213 LTotXX= 30213 LenRXX= 63640 + LTotAB= 33427 MaxLAS= 134400 LenRXY= 0 + NonZer= 93853 LenScr= 720896 LnRSAI= 134400 + LnScr1= 720896 LExtra= 0 Total= 1639832 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 3 LenV= 13421555804 + LASXX= 23836 LTotXX= 23836 LenRXX= 45274 + LTotAB= 21438 MaxLAS= 100800 LenRXY= 0 + NonZer= 69110 LenScr= 720896 LnRSAI= 100800 + LnScr1= 720896 LExtra= 0 Total= 1587866 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.8085925354D-02 E2= -0.1495271830D-01 + alpha-beta T2 = 0.4506239810D-01 E2= -0.9507395770D-01 + beta-beta T2 = 0.3060439055D-02 E2= -0.6000470661D-02 + ANorm= 0.1028919018D+01 + E2 = -0.1187633653D+00 EUMP2 = -0.34198807897116D+03 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.34186931561D+03 E(PMP2)= -0.34198807897D+03 + Leave Link 804 at Thu Apr 4 19:24:19 2019, MaxMem= 13421772800 cpu: 4.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1360839. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1035 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + MP4(R+Q)= 0.25340803D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.9734086D-02 conv= 1.00D-05. + RLE energy= -0.1159079141 + E3= -0.22435558D-01 EROMP3= -0.34201051453D+03 + E4(SDQ)= -0.33721103D-02 ROMP4(SDQ)= -0.34201388664D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.11583499 E(Corr)= -341.98515059 + NORM(A)= 0.10273238D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 2.0964050D-01 conv= 1.00D-05. + RLE energy= -0.1218099552 + DE(Corr)= -0.13780587 E(CORR)= -342.00712147 Delta=-2.20D-02 + NORM(A)= 0.10302780D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.6882534D-01 conv= 1.00D-05. + RLE energy= -0.1295287215 + DE(Corr)= -0.13915082 E(CORR)= -342.00846643 Delta=-1.34D-03 + NORM(A)= 0.10347966D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.1286963D-01 conv= 1.00D-05. + RLE energy= -0.1449782164 + DE(Corr)= -0.14112307 E(CORR)= -342.01043868 Delta=-1.97D-03 + NORM(A)= 0.10454889D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 4.1895092D-03 conv= 1.00D-05. + RLE energy= -0.1466691393 + DE(Corr)= -0.14495057 E(CORR)= -342.01426618 Delta=-3.83D-03 + NORM(A)= 0.10468381D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.2504739D-02 conv= 1.00D-05. + RLE energy= -0.1449227129 + DE(Corr)= -0.14535669 E(CORR)= -342.01467229 Delta=-4.06D-04 + NORM(A)= 0.10455201D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 5.4465891D-04 conv= 1.00D-05. + RLE energy= -0.1449624095 + DE(Corr)= -0.14494372 E(CORR)= -342.01425932 Delta= 4.13D-04 + NORM(A)= 0.10455592D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 2.1436474D-04 conv= 1.00D-05. + RLE energy= -0.1449532644 + DE(Corr)= -0.14495508 E(CORR)= -342.01427069 Delta=-1.14D-05 + NORM(A)= 0.10455498D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 6.0740734D-05 conv= 1.00D-05. + RLE energy= -0.1449516566 + DE(Corr)= -0.14495212 E(CORR)= -342.01426773 Delta= 2.97D-06 + NORM(A)= 0.10455481D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 2.4826486D-05 conv= 1.00D-05. + RLE energy= -0.1449517410 + DE(Corr)= -0.14495174 E(CORR)= -342.01426734 Delta= 3.83D-07 + NORM(A)= 0.10455478D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.0105999D-05 conv= 1.00D-05. + RLE energy= -0.1449518209 + DE(Corr)= -0.14495174 E(CORR)= -342.01426735 Delta=-2.80D-09 + NORM(A)= 0.10455480D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 3.0485032D-06 conv= 1.00D-05. + RLE energy= -0.1449517995 + DE(Corr)= -0.14495180 E(CORR)= -342.01426741 Delta=-6.06D-08 + NORM(A)= 0.10455480D+01 + CI/CC converged in 12 iterations to DelEn=-6.06D-08 Conv= 1.00D-07 ErrA1= 3.05D-06 Conv= 1.00D-05 + Largest amplitude= 4.67D-02 + Time for triples= 840.39 seconds. + T4(CCSD)= -0.38264955D-02 + T5(CCSD)= 0.26224360D-04 + CCSD(T)= -0.34201806768D+03 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 19:25:03 2019, MaxMem= 13421772800 cpu: 1005.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2) + (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (B1) + (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) + (B2) (A2) (B1) (A1) (A1) (B2) + The electronic state is 2-B1. + Alpha occ. eigenvalues -- -79.96819 -7.50868 -5.41275 -5.39942 -5.39838 + Alpha occ. eigenvalues -- -0.85385 -0.52569 -0.43525 -0.36574 + Alpha virt. eigenvalues -- 0.03656 0.06995 0.09876 0.09934 0.10276 + Alpha virt. eigenvalues -- 0.16565 0.20293 0.20458 0.26016 0.26240 + Alpha virt. eigenvalues -- 0.26406 0.39442 0.39969 0.47400 0.47859 + Alpha virt. eigenvalues -- 0.47975 0.48609 0.54361 0.57175 0.71265 + Alpha virt. eigenvalues -- 0.76126 0.80491 0.82017 0.86523 0.87247 + Alpha virt. eigenvalues -- 0.87834 0.99736 1.08062 1.24575 1.29837 + Alpha virt. eigenvalues -- 1.79835 1.87319 1.91960 2.00017 2.29464 + Alpha virt. eigenvalues -- 2.32167 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O + Eigenvalues -- -79.96819 -7.50868 -5.41275 -5.39942 -5.39838 + 1 1 P 1S 1.00108 -0.26996 0.00000 -0.00195 0.00000 + 2 2S -0.00374 1.03668 0.00000 0.00711 0.00000 + 3 3S 0.00116 0.04192 0.00000 -0.00207 0.00000 + 4 4S -0.00328 -0.06701 0.00000 0.00270 0.00000 + 5 5S -0.00024 -0.00252 0.00000 0.00110 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.99429 + 7 6PY 0.00000 0.00000 0.99430 0.00000 0.00000 + 8 6PZ -0.00006 -0.00633 0.00000 0.99462 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.01844 + 10 7PY 0.00000 0.00000 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0.00003 -0.00003 -0.00110 -0.00008 0.00000 + 31 4PX 0.00000 0.00000 0.00000 0.00000 -0.00013 + 32 4PY 0.00004 0.00048 -0.00008 0.00009 0.00000 + 33 4PZ -0.00004 -0.00056 0.00002 -0.00028 0.00000 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00056 + 35 5PY -0.00043 -0.00792 0.00005 0.00038 0.00000 + 36 5PZ 0.00036 0.00633 0.00056 0.00047 0.00000 + 37 3 H 1S -0.00003 -0.00023 -0.00010 -0.00038 0.00000 + 38 2S 0.00157 0.02978 -0.00375 -0.00190 0.00000 + 39 3S 0.00003 -0.00003 0.00110 -0.00008 0.00000 + 40 4PX 0.00000 0.00000 0.00000 0.00000 -0.00013 + 41 4PY -0.00004 -0.00048 -0.00008 -0.00009 0.00000 + 42 4PZ -0.00004 -0.00056 -0.00002 -0.00028 0.00000 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00056 + 44 5PY 0.00043 0.00792 0.00005 -0.00038 0.00000 + 45 5PZ 0.00036 0.00633 -0.00056 0.00047 0.00000 + 6 7 8 9 10 + (A1)--O (B2)--O (A1)--O (B1)--O (A1)--V + Eigenvalues -- -0.85385 -0.52569 -0.43525 -0.36574 0.03656 + 1 1 P 1S 0.06289 0.00000 0.03241 0.00000 0.01224 + 2 2S -0.24279 0.00000 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4PZ 0.01566 -0.01577 -0.00132 0.00000 0.00554 + 43 5PX 0.00000 0.00000 0.00000 -0.00298 0.00000 + 44 5PY -0.00568 0.01495 -0.00799 0.00000 -0.16880 + 45 5PZ -0.00466 0.01566 -0.00790 0.00000 -0.11049 + 11 12 13 14 15 + (B2)--V (B2)--V (A1)--V (B1)--V (A1)--V + Eigenvalues -- 0.06995 0.09876 0.09934 0.10276 0.16565 + 1 1 P 1S 0.00000 0.00000 -0.00805 0.00000 -0.02584 + 2 2S 0.00000 0.00000 0.03892 0.00000 0.06097 + 3 3S 0.00000 0.00000 -0.04848 0.00000 -0.26645 + 4 4S 0.00000 0.00000 -0.00698 0.00000 1.29021 + 5 5S 0.00000 0.00000 -0.34890 0.00000 7.38135 + 6 6PX 0.00000 0.00000 0.00000 0.06604 0.00000 + 7 6PY 0.04381 0.03437 0.00000 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.04357 0.00000 -0.03015 + 9 7PX 0.00000 0.00000 0.00000 -0.11770 0.00000 + 10 7PY -0.10498 -0.08222 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 -0.08043 0.00000 0.10483 + 12 8PX 0.00000 0.00000 0.00000 -0.51434 0.00000 + 13 8PY -0.30098 -0.49688 0.00000 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 -0.38426 0.00000 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0.00000 0.00000 -0.07301 0.00000 + 35 5PY -0.10708 -0.04001 0.02457 0.00000 0.63806 + 36 5PZ 0.08671 0.10830 -0.14208 0.00000 -0.41497 + 37 3 H 1S 0.01181 -0.09645 0.03919 0.00000 0.03479 + 38 2S -0.12081 -0.97359 0.16208 0.00000 -2.46955 + 39 3S -3.37591 -2.53574 0.18692 0.00000 -2.45656 + 40 4PX 0.00000 0.00000 0.00000 0.00562 0.00000 + 41 4PY 0.00940 -0.00685 0.00256 0.00000 -0.01043 + 42 4PZ 0.00928 0.00491 0.01058 0.00000 -0.00619 + 43 5PX 0.00000 0.00000 0.00000 -0.07301 0.00000 + 44 5PY -0.10708 -0.04001 -0.02457 0.00000 -0.63806 + 45 5PZ -0.08671 -0.10830 -0.14208 0.00000 -0.41497 + 16 17 18 19 20 + (B2)--V (A1)--V (A1)--V (A2)--V (B1)--V + Eigenvalues -- 0.20293 0.20458 0.26016 0.26240 0.26406 + 1 1 P 1S 0.00000 0.01456 -0.00176 0.00000 0.00000 + 2 2S 0.00000 -0.04733 0.00989 0.00000 0.00000 + 3 3S 0.00000 0.13130 -0.00796 0.00000 0.00000 + 4 4S 0.00000 -0.23777 0.04557 0.00000 0.00000 + 5 5S 0.00000 0.52637 -0.06846 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 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0.57032 0.28516 0.28516 0.00000 + 15 9PX 0.02596 0.02594 0.00002 0.02592 + 16 9PY -0.01083 -0.00541 -0.00541 0.00000 + 17 9PZ 0.01741 0.00870 0.00870 0.00000 + 18 10D 0 0.00535 0.00268 0.00268 0.00000 + 19 10D+1 0.00052 0.00052 0.00000 0.00052 + 20 10D-1 0.07295 0.03647 0.03647 0.00000 + 21 10D+2 0.01186 0.00593 0.00593 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00278 0.00139 0.00139 0.00000 + 24 11D+1 0.00067 0.00067 0.00000 0.00067 + 25 11D-1 0.03535 0.01768 0.01768 0.00000 + 26 11D+2 0.00324 0.00162 0.00162 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.71320 0.35660 0.35660 0.00000 + 29 2S 0.16893 0.08446 0.08446 0.00000 + 30 3S 0.01080 0.00540 0.00540 0.00000 + 31 4PX 0.00265 0.00265 0.00000 0.00265 + 32 4PY 0.00846 0.00423 0.00423 0.00000 + 33 4PZ 0.00904 0.00452 0.00452 0.00000 + 34 5PX -0.00161 -0.00164 0.00003 -0.00166 + 35 5PY 0.00764 0.00382 0.00382 0.00000 + 36 5PZ -0.01159 -0.00580 -0.00580 0.00000 + 37 3 H 1S 0.71320 0.35660 0.35660 0.00000 + 38 2S 0.16893 0.08446 0.08446 0.00000 + 39 3S 0.01080 0.00540 0.00540 0.00000 + 40 4PX 0.00265 0.00265 0.00000 0.00265 + 41 4PY 0.00846 0.00423 0.00423 0.00000 + 42 4PZ 0.00904 0.00452 0.00452 0.00000 + 43 5PX -0.00161 -0.00164 0.00003 -0.00166 + 44 5PY 0.00764 0.00382 0.00382 0.00000 + 45 5PZ -0.01159 -0.00580 -0.00580 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 P 14.603135 0.290923 0.290923 + 2 H 0.290923 0.593383 0.023204 + 3 H 0.290923 0.023204 0.593383 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 P 0.996330 0.000846 0.000846 + 2 H 0.000846 0.000144 -0.000002 + 3 H 0.000846 -0.000002 0.000144 + Mulliken charges and spin densities: + 1 2 + 1 P -0.184981 0.998023 + 2 H 0.092491 0.000988 + 3 H 0.092491 0.000988 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 P 0.000000 1.000000 + Electronic spatial extent (au): = 47.4182 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -0.6741 Tot= 0.6741 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -15.3843 YY= -14.1433 ZZ= -15.8106 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.2716 YY= 0.9695 ZZ= -0.6979 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2846 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.4445 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.1815 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -24.2680 YYYY= -30.7889 ZZZZ= -34.8536 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -9.4121 XXZZ= -10.0367 YYZZ= -10.1395 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.138424588818D+01 E-N=-8.370610104309D+02 KE= 3.417615674297D+02 + Symmetry A1 KE= 2.793571322845D+02 + Symmetry A2 KE= 1.462504666360D-34 + Symmetry B1 KE= 3.084210695933D+01 + Symmetry B2 KE= 3.156232818582D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -79.968195 106.215515 + 2 (A1)--O -7.508680 15.855057 + 3 (B2)--O -5.412750 14.770370 + 4 (A1)--O -5.399423 14.779783 + 5 (B1)--O -5.398384 14.770161 + 6 (A1)--O -0.853850 1.502827 + 7 (B2)--O -0.525690 1.010794 + 8 (A1)--O -0.435247 1.325385 + 9 (B1)--O -0.365745 1.301786 + 10 (A1)--V 0.036561 0.113505 + 11 (B2)--V 0.069946 0.120694 + 12 (B2)--V 0.098761 0.206863 + 13 (A1)--V 0.099336 0.182427 + 14 (B1)--V 0.102763 0.210525 + 15 (A1)--V 0.165655 0.406898 + 16 (B2)--V 0.202934 0.799138 + 17 (A1)--V 0.204578 0.666626 + 18 (A1)--V 0.260158 0.432320 + 19 (A2)--V 0.262405 0.420586 + 20 (B1)--V 0.264056 0.424918 + 21 (A1)--V 0.394416 0.659797 + 22 (B2)--V 0.399688 0.606991 + 23 (B2)--V 0.473995 0.555284 + 24 (A1)--V 0.478586 0.592224 + 25 (A2)--V 0.479755 0.531616 + 26 (B1)--V 0.486089 0.625790 + 27 (A1)--V 0.543613 1.270108 + 28 (B2)--V 0.571748 0.892926 + 29 (B1)--V 0.712653 2.404299 + 30 (A1)--V 0.761257 2.005725 + 31 (A1)--V 0.804909 1.731863 + 32 (B2)--V 0.820167 2.267784 + 33 (A2)--V 0.865227 1.475371 + 34 (A1)--V 0.872474 1.454233 + 35 (B1)--V 0.878342 1.482030 + 36 (B2)--V 0.997362 1.484702 + 37 (A1)--V 1.080624 2.106598 + 38 (B2)--V 1.245755 2.134575 + 39 (A1)--V 1.298369 2.277394 + 40 (B2)--V 1.798349 2.169525 + 41 (A2)--V 1.873185 2.259571 + 42 (B1)--V 1.919596 2.345092 + 43 (A1)--V 2.000174 2.463104 + 44 (A1)--V 2.294642 3.464442 + 45 (B2)--V 2.321669 3.391734 + Total kinetic energy from orbitals= 3.430633531764D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 P(31) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 2.504350 -1.252205 -1.252145 + 2 Atom 0.005874 -0.001212 -0.004661 + 3 Atom 0.005874 -0.001212 -0.004661 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 -0.026687 + 3 Atom 0.000000 0.000000 0.026687 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -1.2522 -270.707 -96.595 -90.298 0.0000 1.0000 0.0000 + 1 P(31) Bbb -1.2521 -270.693 -96.590 -90.294 0.0000 0.0000 1.0000 + Bcc 2.5043 541.400 193.185 180.592 1.0000 0.0000 0.0000 + + Baa -0.0297 -15.836 -5.651 -5.282 0.0000 0.6839 0.7295 + 2 H(1) Bbb 0.0059 3.134 1.118 1.045 1.0000 0.0000 0.0000 + Bcc 0.0238 12.702 4.532 4.237 0.0000 0.7295 -0.6839 + + Baa -0.0297 -15.836 -5.651 -5.282 0.0000 -0.6839 0.7295 + 3 H(1) Bbb 0.0059 3.134 1.118 1.045 1.0000 0.0000 0.0000 + Bcc 0.0238 12.702 4.532 4.237 0.0000 0.7295 0.6839 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 19:25:03 2019, MaxMem= 13421772800 cpu: 6.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\H2P1(2)\LOOS\04-Apr-2 + 019\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,2\P\X,1,1.\H,1 + ,1.42692167,2,45.79311753\H,1,1.42692167,2,45.79311753,3,180.,0\\Versi + on=ES64L-G09RevD.01\State=2-B1\HF=-341.8693156\MP2=-341.988079\MP3=-34 + 2.0105145\PUHF=-341.8693156\PMP2-0=-341.988079\MP4SDQ=-342.0138866\CCS + D=-342.0142674\CCSD(T)=-342.0180677\RMSD=1.768e-09\PG=C02V [C2(P1),SGV + (H2)]\\@ + + + YOU WILL NEVER "FIND" TIME FOR ANYTHING. + IF YOU WANT TIME, YOU MUST MAKE IT. + + -- CHARLES BIXTON + Job cpu time: 0 days 0 hours 17 minutes 28.4 seconds. + File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 19:25:03 2019. diff --git a/G09/Large_core/Molecules/avdz/PH3.out b/G09/Large_core/Molecules/avdz/PH3.out new file mode 100644 index 0000000..d9f41bf --- /dev/null +++ b/G09/Large_core/Molecules/avdz/PH3.out @@ -0,0 +1,2496 @@ + Entering Gaussian System, Link 0=g09 + Input=PH3.inp + Output=PH3.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-112289.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 112290. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 19:25:03 2019, MaxMem= 13421772800 cpu: 1.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + P + X 1 1. + H 1 R 2 BETA + H 1 R 2 BETA 3 120. 0 + H 1 R 2 BETA 3 -120. 0 + Variables: + R 1.42206 + BETA 122.94861 + + NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 + IAtWgt= 31 1 1 1 + AtmWgt= 30.9737634 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 1.1316000 2.7928460 2.7928460 2.7928460 + AtZNuc= 15.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Thu Apr 4 19:25:03 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 15 0 0.000000 0.000000 0.000000 + 2 1 0 1.193330 0.000000 -0.773437 + 3 1 0 -0.596665 -1.033455 -0.773437 + 4 1 0 -0.596665 1.033455 -0.773437 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 + 1 P 0.000000 + 2 H 1.422056 0.000000 + 3 H 1.422056 2.066909 0.000000 + 4 H 1.422056 2.066909 2.066909 0.000000 + Stoichiometry H3P + Framework group C3V[C3(P),3SGV(H)] + Deg. of freedom 2 + Full point group C3V NOp 6 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup CS NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 15 0 0.000000 0.000000 0.128906 + 2 1 0 0.000000 1.193330 -0.644531 + 3 1 0 1.033455 -0.596665 -0.644531 + 4 1 0 -1.033455 -0.596665 -0.644531 + --------------------------------------------------------------------- + Rotational constants (GHZ): 132.9742016 132.9742016 117.3787103 + Leave Link 202 at Thu Apr 4 19:25:03 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 74 were deleted. + AO basis set (Overlap normalization): + Atom P1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.243597362076 + 0.9484000000D+05 0.2552359878D-03 + 0.1422000000D+05 0.1979823882D-02 + 0.3236000000D+04 0.1026485203D-01 + 0.9171000000D+03 0.4143747364D-01 + 0.2995000000D+03 0.1318300687D+00 + 0.1081000000D+03 0.3082722231D+00 + 0.4218000000D+02 0.4198812898D+00 + 0.1728000000D+02 0.2224305272D+00 + 0.4858000000D+01 0.1841567602D-01 + Atom P1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.243597362076 + 0.3236000000D+04 -0.5968380732D-04 + 0.9171000000D+03 -0.1893137803D-03 + 0.2995000000D+03 -0.3531267320D-02 + 0.1081000000D+03 -0.1578691497D-01 + 0.4218000000D+02 -0.8178538072D-01 + 0.1728000000D+02 -0.5315517357D-01 + 0.4858000000D+01 0.5091508541D+00 + 0.1818000000D+01 0.5935962500D+00 + Atom P1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.243597362076 + 0.3236000000D+04 -0.4939578343D-05 + 0.9171000000D+03 0.1847442598D-04 + 0.1081000000D+03 0.1007488212D-02 + 0.4218000000D+02 0.3104108700D-02 + 0.1728000000D+02 0.7609426376D-02 + 0.4858000000D+01 -0.9223370252D-01 + 0.1818000000D+01 -0.3856048195D+00 + 0.3372000000D+00 0.1196823700D+01 + Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.243597362076 + 0.1232000000D+00 0.1000000000D+01 + Atom P1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.243597362076 + 0.4170000000D-01 0.1000000000D+01 + Atom P1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.243597362076 + 0.3705000000D+03 0.3971948121D-02 + 0.8733000000D+02 0.3040942277D-01 + 0.2759000000D+02 0.1303107929D+00 + 0.1000000000D+02 0.3294093415D+00 + 0.3825000000D+01 0.4602762565D+00 + 0.1494000000D+01 0.2528480381D+00 + Atom P1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.243597362076 + 0.8733000000D+02 0.4203417805D-03 + 0.2759000000D+02 -0.2170318972D-02 + 0.1000000000D+02 0.4277732466D-04 + 0.3825000000D+01 -0.4223986262D-01 + 0.1494000000D+01 0.9232244981D-01 + 0.3921000000D+00 0.9549145721D+00 + Atom P1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.243597362076 + 0.1186000000D+00 0.1000000000D+01 + Atom P1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.243597362076 + 0.3430000000D-01 0.1000000000D+01 + Atom P1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.243597362076 + 0.3730000000D+00 0.1000000000D+01 + Atom P1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.243597362076 + 0.1130000000D+00 0.1000000000D+01 + Atom H2 Shell 12 S 3 bf 28 - 28 0.000000000000 2.255067787720 -1.217986810379 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 13 S 1 bf 29 - 29 0.000000000000 2.255067787720 -1.217986810379 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 14 S 1 bf 30 - 30 0.000000000000 2.255067787720 -1.217986810379 + 0.2974000000D-01 0.1000000000D+01 + Atom H2 Shell 15 P 1 bf 31 - 33 0.000000000000 2.255067787720 -1.217986810379 + 0.7270000000D+00 0.1000000000D+01 + Atom H2 Shell 16 P 1 bf 34 - 36 0.000000000000 2.255067787720 -1.217986810379 + 0.1410000000D+00 0.1000000000D+01 + Atom H3 Shell 17 S 3 bf 37 - 37 1.952945991421 -1.127533893860 -1.217986810379 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 18 S 1 bf 38 - 38 1.952945991421 -1.127533893860 -1.217986810379 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 19 S 1 bf 39 - 39 1.952945991421 -1.127533893860 -1.217986810379 + 0.2974000000D-01 0.1000000000D+01 + Atom H3 Shell 20 P 1 bf 40 - 42 1.952945991421 -1.127533893860 -1.217986810379 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 21 P 1 bf 43 - 45 1.952945991421 -1.127533893860 -1.217986810379 + 0.1410000000D+00 0.1000000000D+01 + Atom H4 Shell 22 S 3 bf 46 - 46 -1.952945991421 -1.127533893860 -1.217986810379 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 23 S 1 bf 47 - 47 -1.952945991421 -1.127533893860 -1.217986810379 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 24 S 1 bf 48 - 48 -1.952945991421 -1.127533893860 -1.217986810379 + 0.2974000000D-01 0.1000000000D+01 + Atom H4 Shell 25 P 1 bf 49 - 51 -1.952945991421 -1.127533893860 -1.217986810379 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 26 P 1 bf 52 - 54 -1.952945991421 -1.127533893860 -1.217986810379 + 0.1410000000D+00 0.1000000000D+01 + There are 37 symmetry adapted cartesian basis functions of A' symmetry. + There are 19 symmetry adapted cartesian basis functions of A" symmetry. + There are 35 symmetry adapted basis functions of A' symmetry. + There are 19 symmetry adapted basis functions of A" symmetry. + 54 basis functions, 114 primitive gaussians, 56 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 17.5135284332 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 19:25:03 2019, MaxMem= 13421772800 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 54 RedAO= T EigKep= 3.88D-04 NBF= 35 19 + NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 35 19 + Leave Link 302 at Thu Apr 4 19:25:04 2019, MaxMem= 13421772800 cpu: 3.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 19:25:04 2019, MaxMem= 13421772800 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.97D-02 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -342.195377874234 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) + Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) + (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (A1) + (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) + (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) + (E) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Thu Apr 4 19:25:04 2019, MaxMem= 13421772800 cpu: 4.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2010404. + IVT= 29914 IEndB= 29914 NGot= 13421772800 MDV= 13420623213 + LenX= 13420623213 LenY= 13420619636 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -342.450873934678 + DIIS: error= 2.70D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -342.450873934678 IErMin= 1 ErrMin= 2.70D-02 + ErrMax= 2.70D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-02 BMatP= 3.76D-02 + IDIUse=3 WtCom= 7.30D-01 WtEn= 2.70D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.458 Goal= None Shift= 0.000 + GapD= 0.458 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=5.11D-03 MaxDP=7.51D-02 OVMax= 4.13D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -342.471271986005 Delta-E= -0.020398051327 Rises=F Damp=F + DIIS: error= 2.40D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -342.471271986005 IErMin= 2 ErrMin= 2.40D-03 + ErrMax= 2.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-04 BMatP= 3.76D-02 + IDIUse=3 WtCom= 9.76D-01 WtEn= 2.40D-02 + Coeff-Com: -0.404D-01 0.104D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.395D-01 0.104D+01 + Gap= 0.425 Goal= None Shift= 0.000 + RMSDP=9.22D-04 MaxDP=2.19D-02 DE=-2.04D-02 OVMax= 9.55D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -342.471893561651 Delta-E= -0.000621575646 Rises=F Damp=F + DIIS: error= 8.16D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -342.471893561651 IErMin= 3 ErrMin= 8.16D-04 + ErrMax= 8.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-05 BMatP= 3.87D-04 + IDIUse=3 WtCom= 9.92D-01 WtEn= 8.16D-03 + Coeff-Com: -0.210D-02-0.424D-01 0.104D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.208D-02-0.420D-01 0.104D+01 + Gap= 0.422 Goal= None Shift= 0.000 + RMSDP=1.98D-04 MaxDP=1.84D-03 DE=-6.22D-04 OVMax= 3.27D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -342.471958396687 Delta-E= -0.000064835036 Rises=F Damp=F + DIIS: error= 3.51D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -342.471958396687 IErMin= 4 ErrMin= 3.51D-04 + ErrMax= 3.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-06 BMatP= 2.24D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.51D-03 + Coeff-Com: 0.130D-02-0.696D-01-0.110D+00 0.118D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.130D-02-0.693D-01-0.109D+00 0.118D+01 + Gap= 0.423 Goal= None Shift= 0.000 + RMSDP=1.10D-04 MaxDP=1.35D-03 DE=-6.48D-05 OVMax= 1.83D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -342.471967778468 Delta-E= -0.000009381782 Rises=F Damp=F + DIIS: error= 5.44D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -342.471967778468 IErMin= 5 ErrMin= 5.44D-05 + ErrMax= 5.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-08 BMatP= 2.66D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.115D-03 0.129D-01-0.190D-01-0.226D+00 0.123D+01 + Coeff: 0.115D-03 0.129D-01-0.190D-01-0.226D+00 0.123D+01 + Gap= 0.423 Goal= None Shift= 0.000 + RMSDP=2.25D-05 MaxDP=3.19D-04 DE=-9.38D-06 OVMax= 3.44D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -342.471968150016 Delta-E= -0.000000371548 Rises=F Damp=F + DIIS: error= 1.05D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -342.471968150016 IErMin= 6 ErrMin= 1.05D-05 + ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-09 BMatP= 8.90D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.616D-04 0.133D-02 0.895D-02-0.309D-01-0.119D+00 0.114D+01 + Coeff: -0.616D-04 0.133D-02 0.895D-02-0.309D-01-0.119D+00 0.114D+01 + Gap= 0.423 Goal= None Shift= 0.000 + RMSDP=2.90D-06 MaxDP=3.83D-05 DE=-3.72D-07 OVMax= 6.80D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -342.471968158863 Delta-E= -0.000000008847 Rises=F Damp=F + DIIS: error= 1.07D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -342.471968158863 IErMin= 7 ErrMin= 1.07D-06 + ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.28D-11 BMatP= 2.82D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.655D-05-0.628D-03-0.380D-03 0.115D-01-0.278D-01-0.114D+00 + Coeff-Com: 0.113D+01 + Coeff: 0.655D-05-0.628D-03-0.380D-03 0.115D-01-0.278D-01-0.114D+00 + Coeff: 0.113D+01 + Gap= 0.423 Goal= None Shift= 0.000 + RMSDP=4.04D-07 MaxDP=4.98D-06 DE=-8.85D-09 OVMax= 6.35D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -342.471968159019 Delta-E= -0.000000000156 Rises=F Damp=F + DIIS: error= 1.96D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -342.471968159019 IErMin= 8 ErrMin= 1.96D-07 + ErrMax= 1.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.01D-13 BMatP= 5.28D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.803D-06 0.111D-03-0.202D-04-0.189D-02 0.635D-02 0.123D-01 + Coeff-Com: -0.247D+00 0.123D+01 + Coeff: -0.803D-06 0.111D-03-0.202D-04-0.189D-02 0.635D-02 0.123D-01 + Coeff: -0.247D+00 0.123D+01 + Gap= 0.423 Goal= None Shift= 0.000 + RMSDP=4.75D-08 MaxDP=4.35D-07 DE=-1.56D-10 OVMax= 1.08D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -342.471968159020 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 3.75D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -342.471968159020 IErMin= 9 ErrMin= 3.75D-08 + ErrMax= 3.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-14 BMatP= 9.01D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.685D-07-0.199D-04 0.121D-04 0.339D-03-0.144D-02-0.623D-03 + Coeff-Com: 0.482D-01-0.381D+00 0.133D+01 + Coeff: 0.685D-07-0.199D-04 0.121D-04 0.339D-03-0.144D-02-0.623D-03 + Coeff: 0.482D-01-0.381D+00 0.133D+01 + Gap= 0.423 Goal= None Shift= 0.000 + RMSDP=9.39D-09 MaxDP=1.45D-07 DE=-1.08D-12 OVMax= 1.87D-07 + + SCF Done: E(ROHF) = -342.471968159 A.U. after 9 cycles + NFock= 9 Conv=0.94D-08 -V/T= 2.0004 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 3.423380081075D+02 PE=-8.505032310901D+02 EE= 1.481797263903D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Thu Apr 4 19:25:04 2019, MaxMem= 13421772800 cpu: 9.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.97D-02 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.58D-04 + Largest core mixing into a valence orbital is 1.50D-04 + Largest valence mixing into a core orbital is 3.58D-04 + Largest core mixing into a valence orbital is 1.50D-04 + Range of M.O.s used for correlation: 6 54 + NBasis= 54 NAE= 9 NBE= 9 NFC= 5 NFV= 0 + NROrb= 49 NOA= 4 NOB= 4 NVA= 45 NVB= 45 + + **** Warning!!: The largest alpha MO coefficient is 0.27004035D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.27004035D+02 + + Singles contribution to E2= -0.3261440842D-15 + Leave Link 801 at Thu Apr 4 19:25:05 2019, MaxMem= 13421772800 cpu: 4.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 13421536038 + LASXX= 109482 LTotXX= 109482 LenRXX= 227274 + LTotAB= 117792 MaxLAS= 241668 LenRXY= 0 + NonZer= 336756 LenScr= 917504 LnRSAI= 241668 + LnScr1= 720896 LExtra= 0 Total= 2107342 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 4 LenV= 13421536038 + LASXX= 109482 LTotXX= 109482 LenRXX= 208886 + LTotAB= 99404 MaxLAS= 241668 LenRXY= 0 + NonZer= 318368 LenScr= 917504 LnRSAI= 241668 + LnScr1= 720896 LExtra= 0 Total= 2088954 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.6220010432D-02 E2= -0.1212235559D-01 + alpha-beta T2 = 0.5356900151D-01 E2= -0.1177985280D+00 + beta-beta T2 = 0.6220010432D-02 E2= -0.1212235559D-01 + ANorm= 0.1032477129D+01 + E2 = -0.1420432392D+00 EUMP2 = -0.34261401139818D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.34247196816D+03 E(PMP2)= -0.34261401140D+03 + Leave Link 804 at Thu Apr 4 19:25:05 2019, MaxMem= 13421772800 cpu: 5.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1941116. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + MP4(R+Q)= 0.28447496D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 3.6164346D-02 conv= 1.00D-05. + RLE energy= -0.1386697101 + E3= -0.24991896D-01 EROMP3= -0.34263900329D+03 + E4(SDQ)= -0.37935524D-02 ROMP4(SDQ)= -0.34264279685D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.13858764 E(Corr)= -342.61055580 + NORM(A)= 0.10307338D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.4469172D-01 conv= 1.00D-05. + RLE energy= -0.1459267508 + DE(Corr)= -0.16312843 E(CORR)= -342.63509659 Delta=-2.45D-02 + NORM(A)= 0.10341589D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.9276653D-01 conv= 1.00D-05. + RLE energy= -0.1526756882 + DE(Corr)= -0.16483535 E(CORR)= -342.63680351 Delta=-1.71D-03 + NORM(A)= 0.10379530D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.4166401D-01 conv= 1.00D-05. + RLE energy= -0.1692335575 + DE(Corr)= -0.16660069 E(CORR)= -342.63856885 Delta=-1.77D-03 + NORM(A)= 0.10487576D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.6437972D-02 conv= 1.00D-05. + RLE energy= -0.1731323055 + DE(Corr)= -0.17081808 E(CORR)= -342.64278624 Delta=-4.22D-03 + NORM(A)= 0.10516834D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.3569905D-02 conv= 1.00D-05. + RLE energy= -0.1713120647 + DE(Corr)= -0.17177704 E(CORR)= -342.64374520 Delta=-9.59D-04 + NORM(A)= 0.10503553D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 4.7960304D-04 conv= 1.00D-05. + RLE energy= -0.1713445862 + DE(Corr)= -0.17133347 E(CORR)= -342.64330162 Delta= 4.44D-04 + NORM(A)= 0.10503902D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.4990103D-04 conv= 1.00D-05. + RLE energy= -0.1713440223 + DE(Corr)= -0.17134330 E(CORR)= -342.64331146 Delta=-9.84D-06 + NORM(A)= 0.10503898D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 4.4529746D-05 conv= 1.00D-05. + RLE energy= -0.1713422287 + DE(Corr)= -0.17134269 E(CORR)= -342.64331085 Delta= 6.13D-07 + NORM(A)= 0.10503883D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.4127928D-05 conv= 1.00D-05. + RLE energy= -0.1713422479 + DE(Corr)= -0.17134226 E(CORR)= -342.64331042 Delta= 4.30D-07 + NORM(A)= 0.10503882D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 5.4266595D-06 conv= 1.00D-05. + RLE energy= -0.1713422790 + DE(Corr)= -0.17134224 E(CORR)= -342.64331040 Delta= 1.47D-08 + NORM(A)= 0.10503882D+01 + CI/CC converged in 11 iterations to DelEn= 1.47D-08 Conv= 1.00D-07 ErrA1= 5.43D-06 Conv= 1.00D-05 + Largest amplitude= 3.53D-02 + Time for triples= 873.53 seconds. + T4(CCSD)= -0.47901262D-02 + T5(CCSD)= 0.11851867D-03 + CCSD(T)= -0.34264798201D+03 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 19:25:50 2019, MaxMem= 13421772800 cpu: 1039.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) + Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) + (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) + (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) + (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) + (E) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -79.95571 -7.49634 -5.39020 -5.39020 -5.38881 + Alpha occ. eigenvalues -- -0.85641 -0.51846 -0.51846 -0.38828 + Alpha virt. eigenvalues -- 0.03454 0.07056 0.07056 0.09879 0.09879 + Alpha virt. eigenvalues -- 0.10253 0.16644 0.20583 0.20583 0.26292 + Alpha virt. eigenvalues -- 0.26492 0.26492 0.35885 0.39419 0.39419 + Alpha virt. eigenvalues -- 0.47379 0.47455 0.47455 0.48466 0.48466 + Alpha virt. eigenvalues -- 0.49438 0.55359 0.59738 0.59738 0.86269 + Alpha virt. eigenvalues -- 0.87528 0.87528 0.89860 0.94177 0.94177 + Alpha virt. eigenvalues -- 0.97580 1.01915 1.01915 1.28716 1.28716 + Alpha virt. eigenvalues -- 1.50157 1.77852 1.81076 1.81076 2.00811 + Alpha virt. eigenvalues -- 2.00811 2.04214 2.34380 2.37817 2.37817 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (E)--O (E)--O (A1)--O + Eigenvalues -- -79.95571 -7.49634 -5.39020 -5.39020 -5.38881 + 1 1 P 1S 1.00108 -0.26985 0.00000 0.00000 -0.00194 + 2 2S -0.00367 1.03746 0.00000 0.00000 0.00682 + 3 3S 0.00131 0.04517 0.00000 0.00000 -0.00273 + 4 4S -0.00441 -0.08727 0.00000 0.00000 0.00718 + 5 5S -0.00060 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0.00000 0.00000 0.00000 0.00036 + 51 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 5PX 0.00000 0.00000 0.00000 -0.00037 0.00000 + 53 5PY 0.00000 0.00000 0.00000 0.00000 -0.00017 + 54 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 + 51 4PZ 0.00070 + 52 5PX 0.00000 0.00290 + 53 5PY 0.00000 0.00000 0.00115 + 54 5PZ -0.00040 0.00000 0.00000 0.00171 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 P 1S 2.00012 1.00006 1.00006 0.00000 + 2 2S 2.00959 1.00479 1.00479 0.00000 + 3 3S 0.87546 0.43773 0.43773 0.00000 + 4 4S 0.73729 0.36864 0.36864 0.00000 + 5 5S 0.01062 0.00531 0.00531 0.00000 + 6 6PX 1.99212 0.99606 0.99606 0.00000 + 7 6PY 1.99212 0.99606 0.99606 0.00000 + 8 6PZ 1.99398 0.99699 0.99699 0.00000 + 9 7PX 0.51188 0.25594 0.25594 0.00000 + 10 7PY 0.51188 0.25594 0.25594 0.00000 + 11 7PZ 0.70918 0.35459 0.35459 0.00000 + 12 8PX 0.60513 0.30257 0.30257 0.00000 + 13 8PY 0.60513 0.30257 0.30257 0.00000 + 14 8PZ 0.66883 0.33442 0.33442 0.00000 + 15 9PX -0.00136 -0.00068 -0.00068 0.00000 + 16 9PY -0.00136 -0.00068 -0.00068 0.00000 + 17 9PZ 0.03734 0.01867 0.01867 0.00000 + 18 10D 0 0.00014 0.00007 0.00007 0.00000 + 19 10D+1 0.04625 0.02312 0.02312 0.00000 + 20 10D-1 0.04625 0.02312 0.02312 0.00000 + 21 10D+2 0.02540 0.01270 0.01270 0.00000 + 22 10D-2 0.02540 0.01270 0.01270 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.04017 0.02009 0.02009 0.00000 + 25 11D-1 0.04017 0.02009 0.02009 0.00000 + 26 11D+2 0.01564 0.00782 0.00782 0.00000 + 27 11D-2 0.01564 0.00782 0.00782 0.00000 + 28 2 H 1S 0.71709 0.35854 0.35854 0.00000 + 29 2S 0.07981 0.03991 0.03991 0.00000 + 30 3S 0.00936 0.00468 0.00468 0.00000 + 31 4PX 0.00154 0.00077 0.00077 0.00000 + 32 4PY 0.01067 0.00533 0.00533 0.00000 + 33 4PZ 0.00707 0.00354 0.00354 0.00000 + 34 5PX -0.01006 -0.00503 -0.00503 0.00000 + 35 5PY 0.02455 0.01227 0.01227 0.00000 + 36 5PZ -0.01102 -0.00551 -0.00551 0.00000 + 37 3 H 1S 0.71709 0.35854 0.35854 0.00000 + 38 2S 0.07981 0.03991 0.03991 0.00000 + 39 3S 0.00936 0.00468 0.00468 0.00000 + 40 4PX 0.00839 0.00419 0.00419 0.00000 + 41 4PY 0.00382 0.00191 0.00191 0.00000 + 42 4PZ 0.00707 0.00354 0.00354 0.00000 + 43 5PX 0.01590 0.00795 0.00795 0.00000 + 44 5PY -0.00141 -0.00070 -0.00070 0.00000 + 45 5PZ -0.01102 -0.00551 -0.00551 0.00000 + 46 4 H 1S 0.71709 0.35854 0.35854 0.00000 + 47 2S 0.07981 0.03991 0.03991 0.00000 + 48 3S 0.00936 0.00468 0.00468 0.00000 + 49 4PX 0.00839 0.00419 0.00419 0.00000 + 50 4PY 0.00382 0.00191 0.00191 0.00000 + 51 4PZ 0.00707 0.00354 0.00354 0.00000 + 52 5PX 0.01590 0.00795 0.00795 0.00000 + 53 5PY -0.00141 -0.00070 -0.00070 0.00000 + 54 5PZ -0.01102 -0.00551 -0.00551 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 + 1 P 14.560333 0.317555 0.317555 0.317555 + 2 H 0.317555 0.453491 0.028978 0.028978 + 3 H 0.317555 0.028978 0.453491 0.028978 + 4 H 0.317555 0.028978 0.028978 0.453491 + Atomic-Atomic Spin Densities. + 1 2 3 4 + 1 P 0.000000 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 P -0.512997 0.000000 + 2 H 0.170999 0.000000 + 3 H 0.170999 0.000000 + 4 H 0.170999 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 P 0.000000 0.000000 + Electronic spatial extent (au): = 55.6779 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -0.7094 Tot= 0.7094 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -14.9170 YY= -14.9170 ZZ= -17.3515 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.8115 YY= 0.8115 ZZ= -1.6230 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= -0.1140 ZZZ= -1.7792 XYY= 0.0000 + XXY= 0.1140 XXZ= -0.2608 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.2608 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -31.5307 YYYY= -31.5307 ZZZZ= -37.4931 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.5573 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -10.5102 XXZZ= -11.0777 YYZZ= -11.0777 + XXYZ= 0.5573 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.751352843320D+01 E-N=-8.505032311698D+02 KE= 3.423380081075D+02 + Symmetry A' KE= 3.107870327073D+02 + Symmetry A" KE= 3.155097540026D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -79.955707 106.214748 + 2 (A1)--O -7.496344 15.849242 + 3 (E)--O -5.390202 14.768165 + 4 (E)--O -5.390202 14.768165 + 5 (A1)--O -5.388814 14.781597 + 6 (A1)--O -0.856409 1.453924 + 7 (E)--O -0.518462 1.007322 + 8 (E)--O -0.518462 1.007322 + 9 (A1)--O -0.388282 1.318518 + 10 (A1)--V 0.034535 0.108122 + 11 (E)--V 0.070560 0.117676 + 12 (E)--V 0.070560 0.117676 + 13 (E)--V 0.098786 0.190325 + 14 (E)--V 0.098786 0.190325 + 15 (A1)--V 0.102533 0.195513 + 16 (A1)--V 0.166442 0.475868 + 17 (E)--V 0.205831 0.776401 + 18 (E)--V 0.205831 0.776401 + 19 (A1)--V 0.262917 0.436101 + 20 (E)--V 0.264922 0.427492 + 21 (E)--V 0.264922 0.427492 + 22 (A1)--V 0.358847 0.821921 + 23 (E)--V 0.394187 0.627080 + 24 (E)--V 0.394187 0.627080 + 25 (A2)--V 0.473791 0.533928 + 26 (E)--V 0.474552 0.566063 + 27 (E)--V 0.474552 0.566063 + 28 (E)--V 0.484659 0.529614 + 29 (E)--V 0.484659 0.529614 + 30 (A1)--V 0.494381 0.769159 + 31 (A1)--V 0.553586 1.314529 + 32 (E)--V 0.597380 1.061994 + 33 (E)--V 0.597380 1.061994 + 34 (A1)--V 0.862693 1.511362 + 35 (E)--V 0.875284 1.510007 + 36 (E)--V 0.875284 1.510007 + 37 (A1)--V 0.898604 2.273398 + 38 (E)--V 0.941767 1.771994 + 39 (E)--V 0.941767 1.771994 + 40 (A1)--V 0.975800 2.046224 + 41 (E)--V 1.019153 2.090190 + 42 (E)--V 1.019153 2.090190 + 43 (E)--V 1.287156 2.103749 + 44 (E)--V 1.287156 2.103749 + 45 (A1)--V 1.501569 2.476607 + 46 (A2)--V 1.778524 2.144024 + 47 (E)--V 1.810762 2.176901 + 48 (E)--V 1.810762 2.176901 + 49 (E)--V 2.008114 2.419330 + 50 (E)--V 2.008114 2.419330 + 51 (A1)--V 2.042141 2.612197 + 52 (A1)--V 2.343800 3.448826 + 53 (E)--V 2.378174 3.459135 + 54 (E)--V 2.378174 3.459135 + Total kinetic energy from orbitals= 3.423380081075D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 P(31) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 P(31) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 19:25:50 2019, MaxMem= 13421772800 cpu: 4.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\H3P1\LOOS\04-Apr-2019 + \0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\P\X,1,1.\H,1,1. + 42205572,2,122.9486097\H,1,1.42205572,2,122.9486097,3,120.,0\H,1,1.422 + 05572,2,122.9486097,3,-120.,0\\Version=ES64L-G09RevD.01\State=1-A1\HF= + -342.4719682\MP2=-342.6140114\MP3=-342.6390033\PUHF=-342.4719682\PMP2- + 0=-342.6140114\MP4SDQ=-342.6427968\CCSD=-342.6433104\CCSD(T)=-342.6479 + 82\RMSD=9.392e-09\PG=C03V [C3(P1),3SGV(H1)]\\@ + + + FLOATING POINT NUMBERS ARE LIKE SANDPILES: + EVERY TIME THAT YOU MOVE ONE, YOU LOSE A LITTLE SAND + AND YOU PICK UP A LITTLE DIRT. + Job cpu time: 0 days 0 hours 18 minutes 0.7 seconds. + File lengths (MBytes): RWF= 92 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 19:25:50 2019. diff --git a/G09/Large_core/Molecules/avdz/S2.out b/G09/Large_core/Molecules/avdz/S2.out new file mode 100644 index 0000000..4268944 --- /dev/null +++ b/G09/Large_core/Molecules/avdz/S2.out @@ -0,0 +1,2521 @@ + Entering Gaussian System, Link 0=g09 + Input=S2.inp + Output=S2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-112591.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 112592. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 19:25:50 2019, MaxMem= 13421772800 cpu: 1.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + S + S 1 R + Variables: + R 1.91216 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 32 32 + AtmWgt= 31.9720718 31.9720718 + NucSpn= 0 0 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 + AtZNuc= 16.0000000 16.0000000 + Leave Link 101 at Thu Apr 4 19:25:51 2019, MaxMem= 13421772800 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 0.000000 0.000000 0.000000 + 2 16 0 0.000000 0.000000 1.912155 + --------------------------------------------------------------------- + Stoichiometry S2(3) + Framework group D*H[C*(S.S)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 0.000000 0.000000 0.956078 + 2 16 0 0.000000 0.000000 -0.956078 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 8.6462951 8.6462951 + Leave Link 202 at Thu Apr 4 19:25:51 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 20 primitive shells out of 106 were deleted. + AO basis set (Overlap normalization): + Atom S1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 1.806724995862 + 0.1108000000D+06 0.2473264502D-03 + 0.1661000000D+05 0.1917849609D-02 + 0.3781000000D+04 0.9949164926D-02 + 0.1071000000D+04 0.4024606574D-01 + 0.3498000000D+03 0.1284272288D+00 + 0.1263000000D+03 0.3030281224D+00 + 0.4926000000D+02 0.4205361301D+00 + 0.2016000000D+02 0.2302228118D+00 + 0.5720000000D+01 0.2021310901D-01 + Atom S1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 1.806724995862 + 0.3781000000D+04 -0.5704258203D-04 + 0.1071000000D+04 -0.1860388020D-03 + 0.3498000000D+03 -0.3427009259D-02 + 0.1263000000D+03 -0.1562304640D-01 + 0.4926000000D+02 -0.8130386109D-01 + 0.2016000000D+02 -0.5831059483D-01 + 0.5720000000D+01 0.5046764331D+00 + 0.2182000000D+01 0.5994579212D+00 + Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 1.806724995862 + 0.3781000000D+04 -0.7060308248D-05 + 0.1071000000D+04 0.2628275250D-04 + 0.1263000000D+03 0.1430252033D-02 + 0.4926000000D+02 0.4150870042D-02 + 0.2016000000D+02 0.1071433285D-01 + 0.5720000000D+01 -0.1137041117D+00 + 0.2182000000D+01 -0.4134807352D+00 + 0.4327000000D+00 0.1219112878D+01 + Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.806724995862 + 0.1570000000D+00 0.1000000000D+01 + Atom S1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.806724995862 + 0.5070000000D-01 0.1000000000D+01 + Atom S1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 1.806724995862 + 0.3997000000D+03 0.4492098529D-02 + 0.9419000000D+02 0.3429423432D-01 + 0.2975000000D+02 0.1448173162D+00 + 0.1077000000D+02 0.3552755390D+00 + 0.4119000000D+01 0.4613191954D+00 + 0.1625000000D+01 0.2056299248D+00 + Atom S1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 1.806724995862 + 0.9419000000D+02 0.3591120971D-03 + 0.2975000000D+02 -0.2649934096D-02 + 0.1077000000D+02 -0.2500977796D-02 + 0.4119000000D+01 -0.4704960514D-01 + 0.1625000000D+01 0.1371651777D+00 + 0.4726000000D+00 0.9235408885D+00 + Atom S1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 1.806724995862 + 0.1407000000D+00 0.1000000000D+01 + Atom S1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 1.806724995862 + 0.3990000000D-01 0.1000000000D+01 + Atom S1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 1.806724995862 + 0.4790000000D+00 0.1000000000D+01 + Atom S1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 1.806724995862 + 0.1520000000D+00 0.1000000000D+01 + Atom S2 Shell 12 S 9 bf 28 - 28 0.000000000000 0.000000000000 -1.806724995862 + 0.1108000000D+06 0.2473264502D-03 + 0.1661000000D+05 0.1917849609D-02 + 0.3781000000D+04 0.9949164926D-02 + 0.1071000000D+04 0.4024606574D-01 + 0.3498000000D+03 0.1284272288D+00 + 0.1263000000D+03 0.3030281224D+00 + 0.4926000000D+02 0.4205361301D+00 + 0.2016000000D+02 0.2302228118D+00 + 0.5720000000D+01 0.2021310901D-01 + Atom S2 Shell 13 S 8 bf 29 - 29 0.000000000000 0.000000000000 -1.806724995862 + 0.3781000000D+04 -0.5704258203D-04 + 0.1071000000D+04 -0.1860388020D-03 + 0.3498000000D+03 -0.3427009259D-02 + 0.1263000000D+03 -0.1562304640D-01 + 0.4926000000D+02 -0.8130386109D-01 + 0.2016000000D+02 -0.5831059483D-01 + 0.5720000000D+01 0.5046764331D+00 + 0.2182000000D+01 0.5994579212D+00 + Atom S2 Shell 14 S 8 bf 30 - 30 0.000000000000 0.000000000000 -1.806724995862 + 0.3781000000D+04 -0.7060308248D-05 + 0.1071000000D+04 0.2628275250D-04 + 0.1263000000D+03 0.1430252033D-02 + 0.4926000000D+02 0.4150870042D-02 + 0.2016000000D+02 0.1071433285D-01 + 0.5720000000D+01 -0.1137041117D+00 + 0.2182000000D+01 -0.4134807352D+00 + 0.4327000000D+00 0.1219112878D+01 + Atom S2 Shell 15 S 1 bf 31 - 31 0.000000000000 0.000000000000 -1.806724995862 + 0.1570000000D+00 0.1000000000D+01 + Atom S2 Shell 16 S 1 bf 32 - 32 0.000000000000 0.000000000000 -1.806724995862 + 0.5070000000D-01 0.1000000000D+01 + Atom S2 Shell 17 P 6 bf 33 - 35 0.000000000000 0.000000000000 -1.806724995862 + 0.3997000000D+03 0.4492098529D-02 + 0.9419000000D+02 0.3429423432D-01 + 0.2975000000D+02 0.1448173162D+00 + 0.1077000000D+02 0.3552755390D+00 + 0.4119000000D+01 0.4613191954D+00 + 0.1625000000D+01 0.2056299248D+00 + Atom S2 Shell 18 P 6 bf 36 - 38 0.000000000000 0.000000000000 -1.806724995862 + 0.9419000000D+02 0.3591120971D-03 + 0.2975000000D+02 -0.2649934096D-02 + 0.1077000000D+02 -0.2500977796D-02 + 0.4119000000D+01 -0.4704960514D-01 + 0.1625000000D+01 0.1371651777D+00 + 0.4726000000D+00 0.9235408885D+00 + Atom S2 Shell 19 P 1 bf 39 - 41 0.000000000000 0.000000000000 -1.806724995862 + 0.1407000000D+00 0.1000000000D+01 + Atom S2 Shell 20 P 1 bf 42 - 44 0.000000000000 0.000000000000 -1.806724995862 + 0.3990000000D-01 0.1000000000D+01 + Atom S2 Shell 21 D 1 bf 45 - 49 0.000000000000 0.000000000000 -1.806724995862 + 0.4790000000D+00 0.1000000000D+01 + Atom S2 Shell 22 D 1 bf 50 - 54 0.000000000000 0.000000000000 -1.806724995862 + 0.1520000000D+00 0.1000000000D+01 + There are 15 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 6 symmetry adapted cartesian basis functions of B2G symmetry. + There are 6 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 15 symmetry adapted cartesian basis functions of B1U symmetry. + There are 6 symmetry adapted cartesian basis functions of B2U symmetry. + There are 6 symmetry adapted cartesian basis functions of B3U symmetry. + There are 13 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 6 symmetry adapted basis functions of B2G symmetry. + There are 6 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 13 symmetry adapted basis functions of B1U symmetry. + There are 6 symmetry adapted basis functions of B2U symmetry. + There are 6 symmetry adapted basis functions of B3U symmetry. + 54 basis functions, 162 primitive gaussians, 58 cartesian basis functions + 17 alpha electrons 15 beta electrons + nuclear repulsion energy 70.8464211727 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 19:25:51 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 54 RedAO= T EigKep= 1.75D-03 NBF= 13 2 6 6 2 13 6 6 + NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 6 6 2 13 6 6 + Leave Link 302 at Thu Apr 4 19:25:51 2019, MaxMem= 13421772800 cpu: 3.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 19:25:51 2019, MaxMem= 13421772800 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 3.99D-02 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -794.233843265018 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) + (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) + Virtual (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) + (DLTG) (DLTG) (SGU) (PIU) (PIU) (DLTU) (DLTU) + (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (SGG) + (PIG) (PIG) (SGG) (PIU) (PIU) (DLTG) (DLTG) (SGG) + (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGU) + The electronic state of the initial guess is 3-SGG. + Leave Link 401 at Thu Apr 4 19:25:51 2019, MaxMem= 13421772800 cpu: 3.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2011876. + IVT= 30698 IEndB= 30698 NGot= 13421772800 MDV= 13421440317 + LenX= 13421440317 LenY= 13421436512 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -795.036366745497 + DIIS: error= 3.31D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -795.036366745497 IErMin= 1 ErrMin= 3.31D-02 + ErrMax= 3.31D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-02 BMatP= 6.06D-02 + IDIUse=3 WtCom= 6.69D-01 WtEn= 3.31D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.232 Goal= None Shift= 0.000 + GapD= 0.232 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=3.98D-03 MaxDP=5.04D-02 OVMax= 3.25D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -795.044555609684 Delta-E= -0.008188864187 Rises=F Damp=T + DIIS: error= 1.70D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -795.044555609684 IErMin= 2 ErrMin= 1.70D-02 + ErrMax= 1.70D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-02 BMatP= 6.06D-02 + IDIUse=3 WtCom= 8.30D-01 WtEn= 1.70D-01 + Coeff-Com: -0.102D+01 0.202D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.847D+00 0.185D+01 + Gap= 0.182 Goal= None Shift= 0.000 + RMSDP=2.35D-03 MaxDP=2.69D-02 DE=-8.19D-03 OVMax= 3.62D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -795.053034707563 Delta-E= -0.008479097879 Rises=F Damp=F + DIIS: error= 3.54D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -795.053034707563 IErMin= 3 ErrMin= 3.54D-03 + ErrMax= 3.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-04 BMatP= 1.57D-02 + IDIUse=3 WtCom= 9.65D-01 WtEn= 3.54D-02 + Coeff-Com: -0.476D+00 0.926D+00 0.550D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.459D+00 0.893D+00 0.566D+00 + Gap= 0.184 Goal= None Shift= 0.000 + RMSDP=1.32D-03 MaxDP=1.65D-02 DE=-8.48D-03 OVMax= 2.13D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -795.053658725440 Delta-E= -0.000624017877 Rises=F Damp=F + DIIS: error= 9.15D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -795.053658725440 IErMin= 4 ErrMin= 9.15D-04 + ErrMax= 9.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-05 BMatP= 2.67D-04 + IDIUse=3 WtCom= 9.91D-01 WtEn= 9.15D-03 + Coeff-Com: 0.116D-01-0.232D-01-0.351D+00 0.136D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.115D-01-0.230D-01-0.348D+00 0.136D+01 + Gap= 0.184 Goal= None Shift= 0.000 + RMSDP=5.51D-04 MaxDP=6.55D-03 DE=-6.24D-04 OVMax= 8.51D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -795.053719233924 Delta-E= -0.000060508484 Rises=F Damp=F + DIIS: error= 1.51D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -795.053719233924 IErMin= 5 ErrMin= 1.51D-04 + ErrMax= 1.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-07 BMatP= 2.34D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03 + Coeff-Com: 0.378D-01-0.748D-01-0.996D-01 0.259D+00 0.878D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.378D-01-0.747D-01-0.994D-01 0.259D+00 0.878D+00 + Gap= 0.184 Goal= None Shift= 0.000 + RMSDP=3.20D-05 MaxDP=2.63D-04 DE=-6.05D-05 OVMax= 5.93D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -795.053719718177 Delta-E= -0.000000484252 Rises=F Damp=F + DIIS: error= 8.67D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -795.053719718177 IErMin= 6 ErrMin= 8.67D-05 + ErrMax= 8.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-07 BMatP= 7.19D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.735D-02-0.145D-01 0.157D-01 0.929D-02 0.701D-02 0.975D+00 + Coeff: 0.735D-02-0.145D-01 0.157D-01 0.929D-02 0.701D-02 0.975D+00 + Gap= 0.184 Goal= None Shift= 0.000 + RMSDP=3.89D-05 MaxDP=4.72D-04 DE=-4.84D-07 OVMax= 6.25D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -795.053720160815 Delta-E= -0.000000442639 Rises=F Damp=F + DIIS: error= 1.70D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -795.053720160815 IErMin= 7 ErrMin= 1.70D-05 + ErrMax= 1.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.88D-09 BMatP= 1.80D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.123D-02-0.238D-02-0.948D-04 0.485D-02-0.152D-01-0.121D+00 + Coeff-Com: 0.113D+01 + Coeff: 0.123D-02-0.238D-02-0.948D-04 0.485D-02-0.152D-01-0.121D+00 + Coeff: 0.113D+01 + Gap= 0.184 Goal= None Shift= 0.000 + RMSDP=7.97D-06 MaxDP=9.88D-05 DE=-4.43D-07 OVMax= 1.30D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -795.053720178787 Delta-E= -0.000000017972 Rises=F Damp=F + DIIS: error= 2.78D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -795.053720178787 IErMin= 8 ErrMin= 2.78D-06 + ErrMax= 2.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-10 BMatP= 6.88D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.244D-04 0.376D-04-0.630D-03 0.118D-02 0.356D-02-0.343D-01 + Coeff-Com: -0.724D-01 0.110D+01 + Coeff: -0.244D-04 0.376D-04-0.630D-03 0.118D-02 0.356D-02-0.343D-01 + Coeff: -0.724D-01 0.110D+01 + Gap= 0.184 Goal= None Shift= 0.000 + RMSDP=1.59D-06 MaxDP=1.95D-05 DE=-1.80D-08 OVMax= 2.60D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -795.053720179293 Delta-E= -0.000000000505 Rises=F Damp=F + DIIS: error= 1.08D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -795.053720179293 IErMin= 9 ErrMin= 1.08D-07 + ErrMax= 1.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-13 BMatP= 1.92D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.233D-05 0.535D-05-0.283D-04-0.842D-04 0.390D-03 0.263D-02 + Coeff-Com: -0.137D-01-0.492D-01 0.106D+01 + Coeff: -0.233D-05 0.535D-05-0.283D-04-0.842D-04 0.390D-03 0.263D-02 + Coeff: -0.137D-01-0.492D-01 0.106D+01 + Gap= 0.184 Goal= None Shift= 0.000 + RMSDP=3.39D-08 MaxDP=3.85D-07 DE=-5.05D-10 OVMax= 3.73D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -795.053720179293 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 2.36D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -795.053720179293 IErMin=10 ErrMin= 2.36D-08 + ErrMax= 2.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.95D-15 BMatP= 3.21D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.323D-06-0.702D-06 0.150D-04 0.104D-04-0.179D-03-0.263D-03 + Coeff-Com: 0.507D-02-0.195D-02-0.311D+00 0.131D+01 + Coeff: 0.323D-06-0.702D-06 0.150D-04 0.104D-04-0.179D-03-0.263D-03 + Coeff: 0.507D-02-0.195D-02-0.311D+00 0.131D+01 + Gap= 0.184 Goal= None Shift= 0.000 + RMSDP=4.74D-09 MaxDP=4.39D-08 DE=-3.41D-13 OVMax= 8.71D-08 + + SCF Done: E(ROHF) = -795.053720179 A.U. after 10 cycles + NFock= 10 Conv=0.47D-08 -V/T= 2.0001 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 7.949768368717D+02 PE=-2.034770204384D+03 EE= 3.738932261602D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Thu Apr 4 19:25:52 2019, MaxMem= 13421772800 cpu: 11.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 3.99D-02 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.54D-04 + Largest core mixing into a valence orbital is 1.99D-04 + Largest valence mixing into a core orbital is 3.88D-04 + Largest core mixing into a valence orbital is 2.36D-04 + Range of M.O.s used for correlation: 11 54 + NBasis= 54 NAE= 17 NBE= 15 NFC= 10 NFV= 0 + NROrb= 44 NOA= 7 NOB= 5 NVA= 37 NVB= 39 + + **** Warning!!: The largest alpha MO coefficient is 0.10422597D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.10356853D+02 + + Singles contribution to E2= -0.7305594640D-02 + Leave Link 801 at Thu Apr 4 19:25:52 2019, MaxMem= 13421772800 cpu: 4.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 13421529910 + LASXX= 33515 LTotXX= 33515 LenRXX= 70823 + LTotAB= 37308 MaxLAS= 293524 LenRXY= 0 + NonZer= 104338 LenScr= 720896 LnRSAI= 293524 + LnScr1= 786432 LExtra= 0 Total= 1871675 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 5 LenV= 13421529910 + LASXX= 25106 LTotXX= 25106 LenRXX= 44777 + LTotAB= 19671 MaxLAS= 209660 LenRXY= 0 + NonZer= 69883 LenScr= 720896 LnRSAI= 209660 + LnScr1= 720896 LExtra= 0 Total= 1696229 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1837503421D-01 E2= -0.3854647478D-01 + alpha-beta T2 = 0.9533614147D-01 E2= -0.1899279708D+00 + beta-beta T2 = 0.2689344958D-01 E2= -0.3868563658D-01 + ANorm= 0.1071403711D+01 + E2 = -0.2744656768D+00 EUMP2 = -0.79532818585611D+03 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.79505372018D+03 E(PMP2)= -0.79532818586D+03 + Leave Link 804 at Thu Apr 4 19:25:52 2019, MaxMem= 13421772800 cpu: 5.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 10 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1930757. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + MP4(R+Q)= 0.23401098D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.1617358D-01 conv= 1.00D-05. + RLE energy= -0.2651708872 + E3= -0.13968106D-01 EROMP3= -0.79534215396D+03 + E4(SDQ)= -0.38013967D-04 ROMP4(SDQ)= -0.79534219198D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.26482984 E(Corr)= -795.31855002 + NORM(A)= 0.10657696D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 4.5483212D-01 conv= 1.00D-05. + RLE energy= -0.2704989314 + DE(Corr)= -0.27868304 E(CORR)= -795.33240322 Delta=-1.39D-02 + NORM(A)= 0.10675459D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 2.9922686D-01 conv= 1.00D-05. + RLE energy= -0.2800605167 + DE(Corr)= -0.28172625 E(CORR)= -795.33544643 Delta=-3.04D-03 + NORM(A)= 0.10727192D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.6180643D-01 conv= 1.00D-05. + RLE energy= -0.2867461136 + DE(Corr)= -0.28433877 E(CORR)= -795.33805895 Delta=-2.61D-03 + NORM(A)= 0.10770995D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.6427199D-02 conv= 1.00D-05. + RLE energy= -0.2874352689 + DE(Corr)= -0.28723954 E(CORR)= -795.34095971 Delta=-2.90D-03 + NORM(A)= 0.10776669D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 3.1148030D-03 conv= 1.00D-05. + RLE energy= -0.2875355206 + DE(Corr)= -0.28748769 E(CORR)= -795.34120787 Delta=-2.48D-04 + NORM(A)= 0.10777607D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 6.9172246D-04 conv= 1.00D-05. + RLE energy= -0.2875298321 + DE(Corr)= -0.28753120 E(CORR)= -795.34125138 Delta=-4.35D-05 + NORM(A)= 0.10777610D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 2.1181928D-04 conv= 1.00D-05. + RLE energy= -0.2875317742 + DE(Corr)= -0.28753203 E(CORR)= -795.34125221 Delta=-8.31D-07 + NORM(A)= 0.10777619D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 5.6424584D-05 conv= 1.00D-05. + RLE energy= -0.2875311164 + DE(Corr)= -0.28753114 E(CORR)= -795.34125132 Delta= 8.87D-07 + NORM(A)= 0.10777616D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.7332399D-05 conv= 1.00D-05. + RLE energy= -0.2875313539 + DE(Corr)= -0.28753139 E(CORR)= -795.34125157 Delta=-2.47D-07 + NORM(A)= 0.10777617D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 4.9552198D-06 conv= 1.00D-05. + RLE energy= -0.2875313272 + DE(Corr)= -0.28753131 E(CORR)= -795.34125149 Delta= 7.84D-08 + NORM(A)= 0.10777617D+01 + CI/CC converged in 11 iterations to DelEn= 7.84D-08 Conv= 1.00D-07 ErrA1= 4.96D-06 Conv= 1.00D-05 + Largest amplitude= 8.11D-02 + Time for triples= 4068.28 seconds. + T4(CCSD)= -0.12818266D-01 + T5(CCSD)= -0.11252983D-03 + CCSD(T)= -0.79535418229D+03 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 19:29:01 2019, MaxMem= 13421772800 cpu: 4370.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) + (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) + Virtual (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) + (SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (DLTU) (DLTU) + (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (SGG) (PIG) + (PIG) (SGG) (PIU) (PIU) (DLTG) (DLTG) (SGG) (DLTU) + (DLTU) (PIG) (PIG) (SGU) (SGU) + The electronic state is 3-SGG. + Alpha occ. eigenvalues -- -92.02609 -92.02609 -9.02621 -9.02597 -6.71108 + Alpha occ. eigenvalues -- -6.71108 -6.71101 -6.71101 -6.70471 -6.70386 + Alpha occ. eigenvalues -- -1.11517 -0.86469 -0.53984 -0.53166 -0.53166 + Alpha occ. eigenvalues -- -0.37126 -0.37126 + Alpha virt. eigenvalues -- 0.05726 0.10388 0.11203 0.11203 0.12830 + Alpha virt. eigenvalues -- 0.14068 0.14068 0.16574 0.25408 0.29277 + Alpha virt. eigenvalues -- 0.29277 0.33795 0.33795 0.42980 0.43161 + Alpha virt. eigenvalues -- 0.43161 0.58239 0.58239 0.60458 0.77875 + Alpha virt. eigenvalues -- 0.77875 0.85372 0.85948 0.88349 0.88349 + Alpha virt. eigenvalues -- 0.98673 1.00422 1.00422 1.06356 1.06356 + Alpha virt. eigenvalues -- 1.11801 1.12716 1.12716 1.26546 1.26546 + Alpha virt. eigenvalues -- 1.42822 1.71859 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O + Eigenvalues -- -92.02609 -92.02609 -9.02621 -9.02597 -6.71108 + 1 1 S 1S 0.70800 0.70801 -0.19444 -0.19428 -0.00119 + 2 2S -0.00315 -0.00304 0.73256 0.73424 0.00435 + 3 3S 0.00060 0.00091 0.02539 0.03026 -0.00107 + 4 4S -0.00043 -0.00186 -0.01021 -0.03437 -0.00021 + 5 5S 0.00011 -0.00039 0.00231 -0.00488 0.00016 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ -0.00004 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0.99869 0.99756 0.00113 + 34 6PY 1.99626 0.99869 0.99756 0.00113 + 35 6PZ 1.99557 0.99778 0.99778 0.00000 + 36 7PX 0.76179 0.51604 0.24575 0.27029 + 37 7PY 0.76179 0.51604 0.24575 0.27029 + 38 7PZ 0.68245 0.34122 0.34122 0.00000 + 39 8PX 0.69143 0.45456 0.23686 0.21770 + 40 8PY 0.69143 0.45456 0.23686 0.21770 + 41 8PZ 0.35627 0.17814 0.17814 0.00000 + 42 9PX 0.01775 0.01272 0.00503 0.00769 + 43 9PY 0.01775 0.01272 0.00503 0.00769 + 44 9PZ -0.00752 -0.00376 -0.00376 0.00000 + 45 10D 0 0.03775 0.01887 0.01887 0.00000 + 46 10D+1 0.02305 0.01395 0.00910 0.00486 + 47 10D-1 0.02305 0.01395 0.00910 0.00486 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 -0.00561 -0.00281 -0.00281 0.00000 + 51 11D+1 0.00973 0.00403 0.00570 -0.00167 + 52 11D-1 0.00973 0.00403 0.00570 -0.00167 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 S 15.809609 0.190391 + 2 S 0.190391 15.809609 + Atomic-Atomic Spin Densities. + 1 2 + 1 S 1.341469 -0.341469 + 2 S -0.341469 1.341469 + Mulliken charges and spin densities: + 1 2 + 1 S 0.000000 1.000000 + 2 S 0.000000 1.000000 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 S 0.000000 1.000000 + 2 S 0.000000 1.000000 + Electronic spatial extent (au): = 161.8186 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -26.5592 YY= -26.5592 ZZ= -24.0360 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.8411 YY= -0.8411 ZZ= 1.6822 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -35.9216 YYYY= -35.9216 ZZZZ= -160.4176 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -11.9739 XXZZ= -35.5797 YYZZ= -35.5797 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 7.084642117266D+01 E-N=-2.034770204938D+03 KE= 7.949768368717D+02 + Symmetry AG KE= 3.236714274931D+02 + Symmetry B1G KE= 1.325229865277D-34 + Symmetry B2G KE= 3.717734135759D+01 + Symmetry B3G KE= 3.717734135759D+01 + Symmetry AU KE= 4.518593749657D-34 + Symmetry B1U KE= 3.201523114359D+02 + Symmetry B2U KE= 3.839920761374D+01 + Symmetry B3U KE= 3.839920761374D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -92.026091 121.179158 + 2 (SGU)--O -92.026090 121.180769 + 3 (SGG)--O -9.026209 18.708532 + 4 (SGU)--O -9.025969 18.704335 + 5 (SGG)--O -6.711076 17.572641 + 6 (SGU)--O -6.711076 17.591764 + 7 (PIU)--O -6.711009 17.593195 + 8 (PIU)--O -6.711009 17.593195 + 9 (PIG)--O -6.704711 17.593904 + 10 (PIG)--O -6.703857 17.593904 + 11 (SGG)--O -1.115173 2.300042 + 12 (SGU)--O -0.864689 2.599287 + 13 (SGG)--O -0.539839 2.075340 + 14 (PIU)--O -0.531656 1.606409 + 15 (PIU)--O -0.531656 1.606409 + 16 (PIG)--O -0.371256 1.989533 + 17 (PIG)--O -0.371256 1.989533 + 18 (SGU)--V 0.057259 0.342508 + 19 (SGG)--V 0.103882 0.316921 + 20 (PIU)--V 0.112034 0.230990 + 21 (PIU)--V 0.112034 0.230990 + 22 (SGG)--V 0.128303 0.275789 + 23 (PIG)--V 0.140682 0.252136 + 24 (PIG)--V 0.140682 0.252136 + 25 (SGU)--V 0.165741 1.685472 + 26 (SGU)--V 0.254081 0.585624 + 27 (DLTG)--V 0.292772 0.548222 + 28 (DLTG)--V 0.292772 0.548222 + 29 (PIU)--V 0.337949 0.743449 + 30 (PIU)--V 0.337949 0.743449 + 31 (SGG)--V 0.429799 0.834218 + 32 (DLTU)--V 0.431608 0.673800 + 33 (DLTU)--V 0.431608 0.673800 + 34 (PIG)--V 0.582393 1.081357 + 35 (PIG)--V 0.582393 1.081357 + 36 (SGU)--V 0.604575 1.707175 + 37 (PIU)--V 0.778747 3.021653 + 38 (PIU)--V 0.778747 3.021653 + 39 (SGU)--V 0.853719 2.961940 + 40 (SGG)--V 0.859481 2.991741 + 41 (PIG)--V 0.883488 2.665320 + 42 (PIG)--V 0.883488 2.665320 + 43 (SGG)--V 0.986726 1.834000 + 44 (PIU)--V 1.004222 1.756853 + 45 (PIU)--V 1.004222 1.756853 + 46 (DLTG)--V 1.063559 1.886729 + 47 (DLTG)--V 1.063559 1.886729 + 48 (SGG)--V 1.118007 3.244813 + 49 (DLTU)--V 1.127155 1.973086 + 50 (DLTU)--V 1.127155 1.973086 + 51 (PIG)--V 1.265462 2.251056 + 52 (PIG)--V 1.265462 2.251056 + 53 (SGU)--V 1.428222 3.399837 + 54 (SGU)--V 1.718589 3.182812 + Total kinetic energy from orbitals= 7.989559021308D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 S(33) 0.00000 0.00000 0.00000 0.00000 + 2 S(33) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 1.026012 1.026012 -2.052024 + 2 Atom 1.026012 1.026012 -2.052024 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -2.0520 -84.131 -30.020 -28.063 0.0000 0.0000 1.0000 + 1 S(33) Bbb 1.0260 42.066 15.010 14.032 1.0000 -0.0019 0.0000 + Bcc 1.0260 42.066 15.010 14.032 0.0019 1.0000 0.0000 + + Baa -2.0520 -84.131 -30.020 -28.063 0.0000 0.0000 1.0000 + 2 S(33) Bbb 1.0260 42.066 15.010 14.032 1.0000 0.0000 0.0000 + Bcc 1.0260 42.066 15.010 14.032 0.0000 1.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 19:29:02 2019, MaxMem= 13421772800 cpu: 6.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\S2(3)\LOOS\04-Apr-201 + 9\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,3\S\S,1,1.912155 + 38\\Version=ES64L-G09RevD.01\State=3-SGG\HF=-795.0537202\MP2=-795.3281 + 859\MP3=-795.342154\PUHF=-795.0537202\PMP2-0=-795.3281859\MP4SDQ=-795. + 342192\CCSD=-795.3412515\CCSD(T)=-795.3541823\RMSD=4.737e-09\PG=D*H [C + *(S1.S1)]\\@ + + + "THE TIME HAS COME", THE WALRUS SAID, + "TO TALK OF MANY THINGS, + OF SHOES AND SHIPS AND SEALING WAX, + OF CABBAGES AND KINGS, + AND WHY THE SEA IS BOILING HOT, + AND WHETHER PIGS HAVE WINGS." + Job cpu time: 0 days 1 hours 13 minutes 36.8 seconds. + File lengths (MBytes): RWF= 57 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 19:29:02 2019. diff --git a/G09/Large_core/Molecules/avdz/SO.out b/G09/Large_core/Molecules/avdz/SO.out new file mode 100644 index 0000000..a9a5a2e --- /dev/null +++ b/G09/Large_core/Molecules/avdz/SO.out @@ -0,0 +1,2334 @@ + Entering Gaussian System, Link 0=g09 + Input=SO.inp + Output=SO.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-112901.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 112902. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 19:29:02 2019, MaxMem= 13421772800 cpu: 1.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + O + S 1 OS + Variables: + OS 1.49682 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 16 32 + AtmWgt= 15.9949146 31.9720718 + NucSpn= 0 0 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 + AtZNuc= 8.0000000 16.0000000 + Leave Link 101 at Thu Apr 4 19:29:02 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + 2 16 0 0.000000 0.000000 1.496819 + --------------------------------------------------------------------- + Stoichiometry OS(3) + Framework group C*V[C*(OS)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 -0.997879 + 2 16 0 0.000000 0.000000 0.498940 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 21.1576932 21.1576932 + Leave Link 202 at Thu Apr 4 19:29:02 2019, MaxMem= 13421772800 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 78 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -1.885718729256 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -1.885718729256 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -1.885718729256 + 0.3023000000D+00 0.1000000000D+01 + Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -1.885718729256 + 0.7896000000D-01 0.1000000000D+01 + Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -1.885718729256 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 -1.885718729256 + 0.2753000000D+00 0.1000000000D+01 + Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -1.885718729256 + 0.6856000000D-01 0.1000000000D+01 + Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -1.885718729256 + 0.1185000000D+01 0.1000000000D+01 + Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -1.885718729256 + 0.3320000000D+00 0.1000000000D+01 + Atom S2 Shell 10 S 9 bf 24 - 24 0.000000000000 0.000000000000 0.942859364628 + 0.1108000000D+06 0.2473264502D-03 + 0.1661000000D+05 0.1917849609D-02 + 0.3781000000D+04 0.9949164926D-02 + 0.1071000000D+04 0.4024606574D-01 + 0.3498000000D+03 0.1284272288D+00 + 0.1263000000D+03 0.3030281224D+00 + 0.4926000000D+02 0.4205361301D+00 + 0.2016000000D+02 0.2302228118D+00 + 0.5720000000D+01 0.2021310901D-01 + Atom S2 Shell 11 S 8 bf 25 - 25 0.000000000000 0.000000000000 0.942859364628 + 0.3781000000D+04 -0.5704258203D-04 + 0.1071000000D+04 -0.1860388020D-03 + 0.3498000000D+03 -0.3427009259D-02 + 0.1263000000D+03 -0.1562304640D-01 + 0.4926000000D+02 -0.8130386109D-01 + 0.2016000000D+02 -0.5831059483D-01 + 0.5720000000D+01 0.5046764331D+00 + 0.2182000000D+01 0.5994579212D+00 + Atom S2 Shell 12 S 8 bf 26 - 26 0.000000000000 0.000000000000 0.942859364628 + 0.3781000000D+04 -0.7060308248D-05 + 0.1071000000D+04 0.2628275250D-04 + 0.1263000000D+03 0.1430252033D-02 + 0.4926000000D+02 0.4150870042D-02 + 0.2016000000D+02 0.1071433285D-01 + 0.5720000000D+01 -0.1137041117D+00 + 0.2182000000D+01 -0.4134807352D+00 + 0.4327000000D+00 0.1219112878D+01 + Atom S2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 0.942859364628 + 0.1570000000D+00 0.1000000000D+01 + Atom S2 Shell 14 S 1 bf 28 - 28 0.000000000000 0.000000000000 0.942859364628 + 0.5070000000D-01 0.1000000000D+01 + Atom S2 Shell 15 P 6 bf 29 - 31 0.000000000000 0.000000000000 0.942859364628 + 0.3997000000D+03 0.4492098529D-02 + 0.9419000000D+02 0.3429423432D-01 + 0.2975000000D+02 0.1448173162D+00 + 0.1077000000D+02 0.3552755390D+00 + 0.4119000000D+01 0.4613191954D+00 + 0.1625000000D+01 0.2056299248D+00 + Atom S2 Shell 16 P 6 bf 32 - 34 0.000000000000 0.000000000000 0.942859364628 + 0.9419000000D+02 0.3591120971D-03 + 0.2975000000D+02 -0.2649934096D-02 + 0.1077000000D+02 -0.2500977796D-02 + 0.4119000000D+01 -0.4704960514D-01 + 0.1625000000D+01 0.1371651777D+00 + 0.4726000000D+00 0.9235408885D+00 + Atom S2 Shell 17 P 1 bf 35 - 37 0.000000000000 0.000000000000 0.942859364628 + 0.1407000000D+00 0.1000000000D+01 + Atom S2 Shell 18 P 1 bf 38 - 40 0.000000000000 0.000000000000 0.942859364628 + 0.3990000000D-01 0.1000000000D+01 + Atom S2 Shell 19 D 1 bf 41 - 45 0.000000000000 0.000000000000 0.942859364628 + 0.4790000000D+00 0.1000000000D+01 + Atom S2 Shell 20 D 1 bf 46 - 50 0.000000000000 0.000000000000 0.942859364628 + 0.1520000000D+00 0.1000000000D+01 + There are 28 symmetry adapted cartesian basis functions of A1 symmetry. + There are 4 symmetry adapted cartesian basis functions of A2 symmetry. + There are 11 symmetry adapted cartesian basis functions of B1 symmetry. + There are 11 symmetry adapted cartesian basis functions of B2 symmetry. + There are 24 symmetry adapted basis functions of A1 symmetry. + There are 4 symmetry adapted basis functions of A2 symmetry. + There are 11 symmetry adapted basis functions of B1 symmetry. + There are 11 symmetry adapted basis functions of B2 symmetry. + 50 basis functions, 124 primitive gaussians, 54 cartesian basis functions + 13 alpha electrons 11 beta electrons + nuclear repulsion energy 45.2524186187 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 19:29:02 2019, MaxMem= 13421772800 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 50 RedAO= T EigKep= 6.49D-03 NBF= 24 4 11 11 + NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 24 4 11 11 + Leave Link 302 at Thu Apr 4 19:29:02 2019, MaxMem= 13421772800 cpu: 3.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 19:29:03 2019, MaxMem= 13421772800 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 3.99D-02 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -471.936470532656 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) + (PI) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) + (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (PI) (PI) + (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) + (PI) (SG) + The electronic state of the initial guess is 3-SG. + Leave Link 401 at Thu Apr 4 19:29:03 2019, MaxMem= 13421772800 cpu: 3.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1703386. + IVT= 29064 IEndB= 29064 NGot= 13421772800 MDV= 13421305981 + LenX= 13421305981 LenY= 13421302624 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -472.261735580825 + DIIS: error= 4.06D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -472.261735580825 IErMin= 1 ErrMin= 4.06D-02 + ErrMax= 4.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-01 BMatP= 1.48D-01 + IDIUse=3 WtCom= 5.94D-01 WtEn= 4.06D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.237 Goal= None Shift= 0.000 + GapD= 0.237 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=8.71D-03 MaxDP=1.61D-01 OVMax= 1.61D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -472.280806131248 Delta-E= -0.019070550424 Rises=F Damp=T + DIIS: error= 2.13D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -472.280806131248 IErMin= 2 ErrMin= 2.13D-02 + ErrMax= 2.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-02 BMatP= 1.48D-01 + IDIUse=3 WtCom= 7.87D-01 WtEn= 2.13D-01 + Coeff-Com: 0.116D+00 0.884D+00 + Coeff-En: 0.345D+00 0.655D+00 + Coeff: 0.164D+00 0.836D+00 + Gap= 0.212 Goal= None Shift= 0.000 + RMSDP=3.36D-03 MaxDP=3.95D-02 DE=-1.91D-02 OVMax= 1.49D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -472.339040435734 Delta-E= -0.058234304486 Rises=F Damp=F + DIIS: error= 1.14D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -472.339040435734 IErMin= 3 ErrMin= 1.14D-02 + ErrMax= 1.14D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D-03 BMatP= 2.44D-02 + IDIUse=3 WtCom= 8.86D-01 WtEn= 1.14D-01 + Coeff-Com: -0.155D+00 0.292D+00 0.863D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.137D+00 0.258D+00 0.879D+00 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=1.94D-03 MaxDP=2.86D-02 DE=-5.82D-02 OVMax= 5.90D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -472.347102461038 Delta-E= -0.008062025303 Rises=F Damp=F + DIIS: error= 1.09D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -472.347102461038 IErMin= 4 ErrMin= 1.09D-03 + ErrMax= 1.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.73D-05 BMatP= 7.33D-03 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02 + Coeff-Com: 0.101D-01-0.162D-01-0.216D-01 0.103D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.998D-02-0.161D-01-0.213D-01 0.103D+01 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=3.44D-04 MaxDP=5.30D-03 DE=-8.06D-03 OVMax= 5.94D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -472.347236920898 Delta-E= -0.000134459860 Rises=F Damp=F + DIIS: error= 3.39D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -472.347236920898 IErMin= 5 ErrMin= 3.39D-04 + ErrMax= 3.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-06 BMatP= 8.73D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.39D-03 + Coeff-Com: -0.887D-02 0.145D-01 0.169D-01-0.200D+00 0.118D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.884D-02 0.145D-01 0.169D-01-0.199D+00 0.118D+01 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=9.99D-05 MaxDP=1.22D-03 DE=-1.34D-04 OVMax= 1.60D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -472.347247395594 Delta-E= -0.000010474696 Rises=F Damp=F + DIIS: error= 2.90D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -472.347247395594 IErMin= 6 ErrMin= 2.90D-04 + ErrMax= 2.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-06 BMatP= 8.42D-06 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.90D-03 + Coeff-Com: -0.549D-02 0.109D-01 0.387D-02-0.850D-01 0.573D-01 0.102D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.547D-02 0.108D-01 0.386D-02-0.848D-01 0.571D-01 0.102D+01 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=5.57D-05 MaxDP=7.77D-04 DE=-1.05D-05 OVMax= 1.19D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -472.347251023035 Delta-E= -0.000003627441 Rises=F Damp=F + DIIS: error= 1.21D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -472.347251023035 IErMin= 7 ErrMin= 1.21D-04 + ErrMax= 1.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-07 BMatP= 4.34D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03 + Coeff-Com: -0.695D-03 0.203D-02-0.700D-02-0.996D-02-0.950D-01 0.207D+00 + Coeff-Com: 0.904D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: -0.694D-03 0.203D-02-0.699D-02-0.994D-02-0.949D-01 0.206D+00 + Coeff: 0.904D+00 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=2.64D-05 MaxDP=4.63D-04 DE=-3.63D-06 OVMax= 7.72D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -472.347252019135 Delta-E= -0.000000996100 Rises=F Damp=F + DIIS: error= 2.52D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -472.347252019135 IErMin= 8 ErrMin= 2.52D-05 + ErrMax= 2.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-08 BMatP= 7.59D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.509D-04 0.517D-04 0.503D-03 0.275D-02-0.694D-02-0.849D-01 + Coeff-Com: -0.697D-01 0.116D+01 + Coeff: 0.509D-04 0.517D-04 0.503D-03 0.275D-02-0.694D-02-0.849D-01 + Coeff: -0.697D-01 0.116D+01 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=4.48D-06 MaxDP=7.51D-05 DE=-9.96D-07 OVMax= 1.33D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -472.347252059516 Delta-E= -0.000000040381 Rises=F Damp=F + DIIS: error= 1.81D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -472.347252059516 IErMin= 9 ErrMin= 1.81D-06 + ErrMax= 1.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-10 BMatP= 3.23D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.597D-04 0.688D-04 0.422D-03-0.674D-03 0.455D-02 0.237D-03 + Coeff-Com: -0.202D-01-0.124D+00 0.114D+01 + Coeff: -0.597D-04 0.688D-04 0.422D-03-0.674D-03 0.455D-02 0.237D-03 + Coeff: -0.202D-01-0.124D+00 0.114D+01 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=7.10D-07 MaxDP=1.03D-05 DE=-4.04D-08 OVMax= 1.27D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -472.347252060069 Delta-E= -0.000000000553 Rises=F Damp=F + DIIS: error= 6.23D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -472.347252060069 IErMin=10 ErrMin= 6.23D-07 + ErrMax= 6.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-11 BMatP= 3.51D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.733D-05-0.880D-05-0.109D-03-0.453D-04-0.132D-03 0.277D-02 + Coeff-Com: 0.375D-02-0.320D-01-0.985D-01 0.112D+01 + Coeff: 0.733D-05-0.880D-05-0.109D-03-0.453D-04-0.132D-03 0.277D-02 + Coeff: 0.375D-02-0.320D-01-0.985D-01 0.112D+01 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=1.95D-07 MaxDP=2.68D-06 DE=-5.53D-10 OVMax= 5.75D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -472.347252060110 Delta-E= -0.000000000041 Rises=F Damp=F + DIIS: error= 2.05D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -472.347252060110 IErMin=11 ErrMin= 2.05D-07 + ErrMax= 2.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-12 BMatP= 2.30D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.249D-05-0.498D-05 0.168D-04 0.182D-04-0.104D-03-0.456D-03 + Coeff-Com: 0.718D-04 0.808D-02-0.253D-01-0.150D+00 0.117D+01 + Coeff: 0.249D-05-0.498D-05 0.168D-04 0.182D-04-0.104D-03-0.456D-03 + Coeff: 0.718D-04 0.808D-02-0.253D-01-0.150D+00 0.117D+01 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=3.51D-08 MaxDP=4.15D-07 DE=-4.12D-11 OVMax= 7.11D-07 + + Cycle 12 Pass 1 IDiag 1: + E= -472.347252060111 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.33D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -472.347252060111 IErMin=12 ErrMin= 1.33D-07 + ErrMax= 1.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-12 BMatP= 2.88D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.159D-05-0.364D-05 0.925D-05 0.995D-05-0.110D-04-0.647D-04 + Coeff-Com: -0.163D-03-0.372D-03 0.123D-01-0.547D-01-0.164D-01 0.106D+01 + Coeff: 0.159D-05-0.364D-05 0.925D-05 0.995D-05-0.110D-04-0.647D-04 + Coeff: -0.163D-03-0.372D-03 0.123D-01-0.547D-01-0.164D-01 0.106D+01 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=1.73D-08 MaxDP=1.57D-07 DE=-1.48D-12 OVMax= 2.95D-07 + + Cycle 13 Pass 1 IDiag 1: + E= -472.347252060112 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 9.42D-08 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -472.347252060112 IErMin=13 ErrMin= 9.42D-08 + ErrMax= 9.42D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-13 BMatP= 1.25D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.357D-06-0.782D-06 0.330D-05 0.261D-06-0.125D-04-0.557D-04 + Coeff-Com: 0.737D-04 0.117D-02-0.595D-02-0.141D-01 0.252D+00-0.175D+01 + Coeff-Com: 0.251D+01 + Coeff: 0.357D-06-0.782D-06 0.330D-05 0.261D-06-0.125D-04-0.557D-04 + Coeff: 0.737D-04 0.117D-02-0.595D-02-0.141D-01 0.252D+00-0.175D+01 + Coeff: 0.251D+01 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=2.58D-08 MaxDP=2.40D-07 DE=-9.09D-13 OVMax= 5.03D-07 + + Cycle 14 Pass 1 IDiag 1: + E= -472.347252060113 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 2.76D-08 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -472.347252060113 IErMin=14 ErrMin= 2.76D-08 + ErrMax= 2.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-14 BMatP= 6.15D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.323D-07-0.251D-07 0.188D-06-0.667D-06-0.377D-05-0.183D-04 + Coeff-Com: -0.338D-06 0.471D-03-0.289D-02-0.359D-02 0.805D-01-0.314D+00 + Coeff-Com: -0.119D+00 0.136D+01 + Coeff: 0.323D-07-0.251D-07 0.188D-06-0.667D-06-0.377D-05-0.183D-04 + Coeff: -0.338D-06 0.471D-03-0.289D-02-0.359D-02 0.805D-01-0.314D+00 + Coeff: -0.119D+00 0.136D+01 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=1.16D-08 MaxDP=1.11D-07 DE=-7.96D-13 OVMax= 2.05D-07 + + Cycle 15 Pass 1 IDiag 1: + E= -472.347252060114 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.47D-09 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -472.347252060114 IErMin=15 ErrMin= 1.47D-09 + ErrMax= 1.47D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-16 BMatP= 5.68D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.740D-08-0.226D-07 0.680D-09 0.154D-06 0.855D-06 0.242D-05 + Coeff-Com: -0.937D-05-0.876D-04 0.729D-03-0.245D-03-0.173D-01 0.132D+00 + Coeff-Com: -0.140D+00-0.117D+00 0.114D+01 + Coeff: 0.740D-08-0.226D-07 0.680D-09 0.154D-06 0.855D-06 0.242D-05 + Coeff: -0.937D-05-0.876D-04 0.729D-03-0.245D-03-0.173D-01 0.132D+00 + Coeff: -0.140D+00-0.117D+00 0.114D+01 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=6.75D-10 MaxDP=7.28D-09 DE=-6.82D-13 OVMax= 1.08D-08 + + SCF Done: E(ROHF) = -472.347252060 A.U. after 15 cycles + NFock= 15 Conv=0.67D-09 -V/T= 2.0005 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 4.721263864371D+02 PE=-1.214306520451D+03 EE= 2.245804633349D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Thu Apr 4 19:29:03 2019, MaxMem= 13421772800 cpu: 13.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 3.99D-02 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.24D-04 + Largest core mixing into a valence orbital is 1.64D-04 + Largest valence mixing into a core orbital is 3.67D-04 + Largest core mixing into a valence orbital is 1.87D-04 + Range of M.O.s used for correlation: 7 50 + NBasis= 50 NAE= 13 NBE= 11 NFC= 6 NFV= 0 + NROrb= 44 NOA= 7 NOB= 5 NVA= 37 NVB= 39 + Singles contribution to E2= -0.7849716917D-02 + Leave Link 801 at Thu Apr 4 19:29:04 2019, MaxMem= 13421772800 cpu: 4.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 7 LenV= 13421546588 + LASXX= 66939 LTotXX= 66939 LenRXX= 66939 + LTotAB= 74550 MaxLAS= 457380 LenRXY= 457380 + NonZer= 482328 LenScr= 1441792 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1966111 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 5 LenV= 13421546588 + LASXX= 50118 LTotXX= 50118 LenRXX= 326700 + LTotAB= 39323 MaxLAS= 326700 LenRXY= 39323 + NonZer= 344520 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1283527 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1542563677D-01 E2= -0.4597387096D-01 + alpha-beta T2 = 0.8474250958D-01 E2= -0.2350398862D+00 + beta-beta T2 = 0.2466101836D-01 E2= -0.5092932789D-01 + ANorm= 0.1063433558D+01 + E2 = -0.3397928020D+00 EUMP2 = -0.47268704486213D+03 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.47234725206D+03 E(PMP2)= -0.47268704486D+03 + Leave Link 804 at Thu Apr 4 19:29:04 2019, MaxMem= 13421772800 cpu: 9.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1639108. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + MP4(R+Q)= -0.18919886D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 9.6191383D-02 conv= 1.00D-05. + RLE energy= -0.3331590139 + E3= 0.84764349D-02 EROMP3= -0.47267856843D+03 + E4(SDQ)= -0.12690092D-01 ROMP4(SDQ)= -0.47269125852D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.33301595 E(Corr)= -472.68026801 + NORM(A)= 0.10601672D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 5.6162981D-01 conv= 1.00D-05. + RLE energy= -0.3312694193 + DE(Corr)= -0.32368068 E(CORR)= -472.67093274 Delta= 9.34D-03 + NORM(A)= 0.10590537D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 4.3431626D-01 conv= 1.00D-05. + RLE energy= -0.3356555527 + DE(Corr)= -0.32703046 E(CORR)= -472.67428252 Delta=-3.35D-03 + NORM(A)= 0.10618463D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 2.7464627D-01 conv= 1.00D-05. + RLE energy= -0.3408069398 + DE(Corr)= -0.33153657 E(CORR)= -472.67878863 Delta=-4.51D-03 + NORM(A)= 0.10719260D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.0787027D-01 conv= 1.00D-05. + RLE energy= -0.3398636312 + DE(Corr)= -0.34269001 E(CORR)= -472.68994207 Delta=-1.12D-02 + NORM(A)= 0.10695611D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 2.0221206D-02 conv= 1.00D-05. + RLE energy= -0.3400088564 + DE(Corr)= -0.33941399 E(CORR)= -472.68666605 Delta= 3.28D-03 + NORM(A)= 0.10706876D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 3.9531728D-03 conv= 1.00D-05. + RLE energy= -0.3399832284 + DE(Corr)= -0.34000765 E(CORR)= -472.68725971 Delta=-5.94D-04 + NORM(A)= 0.10707948D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 2.0064145D-03 conv= 1.00D-05. + RLE energy= -0.3399960326 + DE(Corr)= -0.34000593 E(CORR)= -472.68725799 Delta= 1.72D-06 + NORM(A)= 0.10708041D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 7.0024666D-04 conv= 1.00D-05. + RLE energy= -0.3399961956 + DE(Corr)= -0.33999121 E(CORR)= -472.68724327 Delta= 1.47D-05 + NORM(A)= 0.10708108D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.9754273D-04 conv= 1.00D-05. + RLE energy= -0.3399925777 + DE(Corr)= -0.33999493 E(CORR)= -472.68724699 Delta=-3.73D-06 + NORM(A)= 0.10708075D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 7.2434660D-05 conv= 1.00D-05. + RLE energy= -0.3399941145 + DE(Corr)= -0.33999392 E(CORR)= -472.68724598 Delta= 1.01D-06 + NORM(A)= 0.10708079D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 2.2784498D-05 conv= 1.00D-05. + RLE energy= -0.3399940046 + DE(Corr)= -0.33999400 E(CORR)= -472.68724606 Delta=-7.73D-08 + NORM(A)= 0.10708081D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.0669642D-05 conv= 1.00D-05. + RLE energy= -0.3399942227 + DE(Corr)= -0.33999413 E(CORR)= -472.68724619 Delta=-1.33D-07 + NORM(A)= 0.10708085D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 5.2122335D-06 conv= 1.00D-05. + RLE energy= -0.3399942028 + DE(Corr)= -0.33999417 E(CORR)= -472.68724623 Delta=-3.19D-08 + NORM(A)= 0.10708087D+01 + CI/CC converged in 14 iterations to DelEn=-3.19D-08 Conv= 1.00D-07 ErrA1= 5.21D-06 Conv= 1.00D-05 + Largest amplitude= 6.86D-02 + Time for triples= 1284.47 seconds. + T4(CCSD)= -0.14755082D-01 + T5(CCSD)= 0.11189270D-02 + CCSD(T)= -0.47270088238D+03 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 19:30:11 2019, MaxMem= 13421772800 cpu: 1548.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) + (PI) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) + (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) + (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) + (PI) (SG) + The electronic state is 3-SG. + Alpha occ. eigenvalues -- -92.08764 -20.64023 -9.08230 -6.77008 -6.77008 + Alpha occ. eigenvalues -- -6.75946 -1.43548 -0.95385 -0.64933 -0.64933 + Alpha occ. eigenvalues -- -0.63008 -0.41569 -0.41569 + Alpha virt. eigenvalues -- 0.07070 0.09228 0.10299 0.10299 0.19956 + Alpha virt. eigenvalues 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0.01070 -0.00568 + 22 9D+2 0.00000 0.00000 0.00000 0.00000 + 23 9D-2 0.00000 0.00000 0.00000 0.00000 + 24 2 S 1S 2.00010 1.00005 1.00005 0.00000 + 25 2S 2.00651 1.00325 1.00325 0.00000 + 26 3S 0.99612 0.49806 0.49806 0.00000 + 27 4S 0.80739 0.40370 0.40370 0.00000 + 28 5S -0.00170 -0.00085 -0.00085 0.00000 + 29 6PX 1.99611 0.99882 0.99729 0.00153 + 30 6PY 1.99611 0.99882 0.99729 0.00153 + 31 6PZ 1.99591 0.99795 0.99795 0.00000 + 32 7PX 0.72442 0.55404 0.17038 0.38366 + 33 7PY 0.72442 0.55404 0.17038 0.38366 + 34 7PZ 0.64612 0.32306 0.32306 0.00000 + 35 8PX 0.54413 0.42912 0.11501 0.31411 + 36 8PY 0.54413 0.42912 0.11501 0.31411 + 37 8PZ 0.12604 0.06302 0.06302 0.00000 + 38 9PX 0.01066 0.01317 -0.00251 0.01568 + 39 9PY 0.01066 0.01317 -0.00251 0.01568 + 40 9PZ -0.00796 -0.00398 -0.00398 0.00000 + 41 10D 0 0.06327 0.03163 0.03163 0.00000 + 42 10D+1 0.05260 0.03533 0.01727 0.01805 + 43 10D-1 0.05260 0.03533 0.01727 0.01805 + 44 10D+2 0.00000 0.00000 0.00000 0.00000 + 45 10D-2 0.00000 0.00000 0.00000 0.00000 + 46 11D 0 -0.01507 -0.00753 -0.00753 0.00000 + 47 11D+1 0.00421 0.00837 -0.00415 0.01252 + 48 11D-1 0.00421 0.00837 -0.00415 0.01252 + 49 11D+2 0.00000 0.00000 0.00000 0.00000 + 50 11D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 O 8.579130 0.139870 + 2 S 0.139870 15.141130 + Atomic-Atomic Spin Densities. + 1 2 + 1 O 0.832698 -0.323823 + 2 S -0.323823 1.814949 + Mulliken charges and spin densities: + 1 2 + 1 O -0.719000 0.508874 + 2 S 0.719000 1.491126 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O -0.719000 0.508874 + 2 S 0.719000 1.491126 + Electronic spatial extent (au): = 83.0177 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 2.2094 Tot= 2.2094 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -17.6173 YY= -17.6173 ZZ= -19.0328 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.4719 YY= 0.4719 ZZ= -0.9437 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.9525 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.7537 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.7537 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -19.5247 YYYY= -19.5247 ZZZZ= -69.9265 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -6.5082 XXZZ= -15.7133 YYZZ= -15.7133 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 4.525241861867D+01 E-N=-1.214306520458D+03 KE= 4.721263864371D+02 + Symmetry A1 KE= 3.893584955648D+02 + Symmetry A2 KE=-2.126964504111D-51 + Symmetry B1 KE= 4.138394543615D+01 + Symmetry B2 KE= 4.138394543615D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -92.087645 121.181076 + 2 O -20.640233 29.209203 + 3 O -9.082297 18.709038 + 4 O -6.770083 17.584157 + 5 O -6.770083 17.594542 + 6 O -6.759459 17.594542 + 7 O -1.435480 2.816684 + 8 O -0.953847 2.790906 + 9 O -0.649334 2.388182 + 10 O -0.649334 1.990294 + 11 O -0.630084 1.990294 + 12 O -0.415689 2.214273 + 13 O -0.415689 2.214273 + 14 V 0.070703 0.306955 + 15 V 0.092284 0.305430 + 16 V 0.102990 0.222996 + 17 V 0.102990 0.222996 + 18 V 0.199561 0.729299 + 19 V 0.235129 1.033417 + 20 V 0.245481 0.393225 + 21 V 0.245481 0.393225 + 22 V 0.318518 0.591957 + 23 V 0.318518 0.591957 + 24 V 0.403139 0.937490 + 25 V 0.443640 0.919330 + 26 V 0.443640 0.919330 + 27 V 0.610972 1.732836 + 28 V 0.741111 2.630964 + 29 V 0.741111 2.630964 + 30 V 0.776511 2.804307 + 31 V 0.944030 2.159975 + 32 V 1.008823 1.281013 + 33 V 1.008823 1.281013 + 34 V 1.010390 1.718408 + 35 V 1.010390 1.718408 + 36 V 1.046541 1.854467 + 37 V 1.046541 1.854467 + 38 V 1.269721 2.510797 + 39 V 1.294163 2.589927 + 40 V 1.294163 2.589927 + 41 V 1.513462 4.088107 + 42 V 1.553519 3.351842 + 43 V 1.553519 3.351842 + 44 V 1.732112 3.833418 + 45 V 2.841296 5.423416 + 46 V 3.541725 4.802253 + 47 V 3.541725 4.802253 + 48 V 3.638919 4.938745 + 49 V 3.638919 4.938745 + 50 V 3.690139 5.338446 + Total kinetic energy from orbitals= 4.765549332543D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + 2 S(33) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.561111 0.561111 -1.122223 + 2 Atom 1.442502 1.442502 -2.885004 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -1.1222 81.203 28.975 27.086 0.0000 0.0000 1.0000 + 1 O(17) Bbb 0.5611 -40.602 -14.488 -13.543 1.0000 0.0000 0.0000 + Bcc 0.5611 -40.602 -14.488 -13.543 0.0000 1.0000 0.0000 + + Baa -2.8850 -118.282 -42.206 -39.455 0.0000 0.0000 1.0000 + 2 S(33) Bbb 1.4425 59.141 21.103 19.727 0.0000 1.0000 0.0000 + Bcc 1.4425 59.141 21.103 19.727 1.0000 0.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 19:30:11 2019, MaxMem= 13421772800 cpu: 6.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\O1S1(3)\LOOS\04-Apr-2 + 019\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,3\O\S,1,1.4968 + 1906\\Version=ES64L-G09RevD.01\State=3-SG\HF=-472.3472521\MP2=-472.687 + 0449\MP3=-472.6785684\PUHF=-472.3472521\PMP2-0=-472.6870449\MP4SDQ=-47 + 2.6912585\CCSD=-472.6872462\CCSD(T)=-472.7008824\RMSD=6.749e-10\PG=C*V + [C*(O1S1)]\\@ + + + ALL OUR THINKING ABOUT NATURE MUST NECESSARILY MOVE IN CIRCLES OR SPIRALS; + FOR WE CAN ONLY UNDERSTAND NATURE IF WE THINK ABOUT HER, AND WE CAN ONLY + THINK BECAUSE OUR BRAIN IS BUILT IN ACCORDANCE WITH NATURE'S LAWS. + + -- TIMOTHY FERRIS, "GALAXIES" + Job cpu time: 0 days 0 hours 26 minutes 39.7 seconds. + File lengths (MBytes): RWF= 90 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 19:30:12 2019. diff --git a/G09/Large_core/Molecules/avdz/SO2.out b/G09/Large_core/Molecules/avdz/SO2.out new file mode 100644 index 0000000..ba511b0 --- /dev/null +++ b/G09/Large_core/Molecules/avdz/SO2.out @@ -0,0 +1,3899 @@ + Entering Gaussian System, Link 0=g09 + Input=SO2.inp + Output=SO2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-113236.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 113237. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 19:30:12 2019, MaxMem= 13421772800 cpu: 1.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + S + O 1 SO + O 1 SO 2 OSO + Variables: + SO 1.44255 + OSO 119.22405 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 32 16 16 + AtmWgt= 31.9720718 15.9949146 15.9949146 + NucSpn= 0 0 0 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 + AtZNuc= 16.0000000 8.0000000 8.0000000 + Leave Link 101 at Thu Apr 4 19:30:12 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.442554 + 3 8 0 1.258942 0.000000 -0.704292 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 S 0.000000 + 2 O 1.442554 0.000000 + 3 O 1.442554 2.488752 0.000000 + Stoichiometry O2S + Framework group C2V[C2(S),SGV(O2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 0.000000 0.000000 0.364860 + 2 8 0 0.000000 1.244376 -0.364860 + 3 8 0 0.000000 -1.244376 -0.364860 + --------------------------------------------------------------------- + Rotational constants (GHZ): 59.3530840 10.2023937 8.7059071 + Leave Link 202 at Thu Apr 4 19:30:12 2019, MaxMem= 13421772800 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 14 primitive shells out of 103 were deleted. + AO basis set (Overlap normalization): + Atom S1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.689485531503 + 0.1108000000D+06 0.2473264502D-03 + 0.1661000000D+05 0.1917849609D-02 + 0.3781000000D+04 0.9949164926D-02 + 0.1071000000D+04 0.4024606574D-01 + 0.3498000000D+03 0.1284272288D+00 + 0.1263000000D+03 0.3030281224D+00 + 0.4926000000D+02 0.4205361301D+00 + 0.2016000000D+02 0.2302228118D+00 + 0.5720000000D+01 0.2021310901D-01 + Atom S1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.689485531503 + 0.3781000000D+04 -0.5704258203D-04 + 0.1071000000D+04 -0.1860388020D-03 + 0.3498000000D+03 -0.3427009259D-02 + 0.1263000000D+03 -0.1562304640D-01 + 0.4926000000D+02 -0.8130386109D-01 + 0.2016000000D+02 -0.5831059483D-01 + 0.5720000000D+01 0.5046764331D+00 + 0.2182000000D+01 0.5994579212D+00 + Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.689485531503 + 0.3781000000D+04 -0.7060308248D-05 + 0.1071000000D+04 0.2628275250D-04 + 0.1263000000D+03 0.1430252033D-02 + 0.4926000000D+02 0.4150870042D-02 + 0.2016000000D+02 0.1071433285D-01 + 0.5720000000D+01 -0.1137041117D+00 + 0.2182000000D+01 -0.4134807352D+00 + 0.4327000000D+00 0.1219112878D+01 + Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.689485531503 + 0.1570000000D+00 0.1000000000D+01 + Atom S1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.689485531503 + 0.5070000000D-01 0.1000000000D+01 + Atom S1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.689485531503 + 0.3997000000D+03 0.4492098529D-02 + 0.9419000000D+02 0.3429423432D-01 + 0.2975000000D+02 0.1448173162D+00 + 0.1077000000D+02 0.3552755390D+00 + 0.4119000000D+01 0.4613191954D+00 + 0.1625000000D+01 0.2056299248D+00 + Atom S1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.689485531503 + 0.9419000000D+02 0.3591120971D-03 + 0.2975000000D+02 -0.2649934096D-02 + 0.1077000000D+02 -0.2500977796D-02 + 0.4119000000D+01 -0.4704960514D-01 + 0.1625000000D+01 0.1371651777D+00 + 0.4726000000D+00 0.9235408885D+00 + Atom S1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.689485531503 + 0.1407000000D+00 0.1000000000D+01 + Atom S1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.689485531503 + 0.3990000000D-01 0.1000000000D+01 + Atom S1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.689485531503 + 0.4790000000D+00 0.1000000000D+01 + Atom S1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.689485531503 + 0.1520000000D+00 0.1000000000D+01 + Atom O2 Shell 12 S 7 bf 28 - 28 0.000000000000 2.351529695114 -0.689485531503 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O2 Shell 13 S 7 bf 29 - 29 0.000000000000 2.351529695114 -0.689485531503 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O2 Shell 14 S 1 bf 30 - 30 0.000000000000 2.351529695114 -0.689485531503 + 0.3023000000D+00 0.1000000000D+01 + Atom O2 Shell 15 S 1 bf 31 - 31 0.000000000000 2.351529695114 -0.689485531503 + 0.7896000000D-01 0.1000000000D+01 + Atom O2 Shell 16 P 3 bf 32 - 34 0.000000000000 2.351529695114 -0.689485531503 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O2 Shell 17 P 1 bf 35 - 37 0.000000000000 2.351529695114 -0.689485531503 + 0.2753000000D+00 0.1000000000D+01 + Atom O2 Shell 18 P 1 bf 38 - 40 0.000000000000 2.351529695114 -0.689485531503 + 0.6856000000D-01 0.1000000000D+01 + Atom O2 Shell 19 D 1 bf 41 - 45 0.000000000000 2.351529695114 -0.689485531503 + 0.1185000000D+01 0.1000000000D+01 + Atom O2 Shell 20 D 1 bf 46 - 50 0.000000000000 2.351529695114 -0.689485531503 + 0.3320000000D+00 0.1000000000D+01 + Atom O3 Shell 21 S 7 bf 51 - 51 0.000000000000 -2.351529695114 -0.689485531503 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O3 Shell 22 S 7 bf 52 - 52 0.000000000000 -2.351529695114 -0.689485531503 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O3 Shell 23 S 1 bf 53 - 53 0.000000000000 -2.351529695114 -0.689485531503 + 0.3023000000D+00 0.1000000000D+01 + Atom O3 Shell 24 S 1 bf 54 - 54 0.000000000000 -2.351529695114 -0.689485531503 + 0.7896000000D-01 0.1000000000D+01 + Atom O3 Shell 25 P 3 bf 55 - 57 0.000000000000 -2.351529695114 -0.689485531503 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O3 Shell 26 P 1 bf 58 - 60 0.000000000000 -2.351529695114 -0.689485531503 + 0.2753000000D+00 0.1000000000D+01 + Atom O3 Shell 27 P 1 bf 61 - 63 0.000000000000 -2.351529695114 -0.689485531503 + 0.6856000000D-01 0.1000000000D+01 + Atom O3 Shell 28 D 1 bf 64 - 68 0.000000000000 -2.351529695114 -0.689485531503 + 0.1185000000D+01 0.1000000000D+01 + Atom O3 Shell 29 D 1 bf 69 - 73 0.000000000000 -2.351529695114 -0.689485531503 + 0.3320000000D+00 0.1000000000D+01 + There are 33 symmetry adapted cartesian basis functions of A1 symmetry. + There are 9 symmetry adapted cartesian basis functions of A2 symmetry. + There are 13 symmetry adapted cartesian basis functions of B1 symmetry. + There are 24 symmetry adapted cartesian basis functions of B2 symmetry. + There are 29 symmetry adapted basis functions of A1 symmetry. + There are 9 symmetry adapted basis functions of A2 symmetry. + There are 13 symmetry adapted basis functions of B1 symmetry. + There are 22 symmetry adapted basis functions of B2 symmetry. + 73 basis functions, 167 primitive gaussians, 79 cartesian basis functions + 16 alpha electrons 16 beta electrons + nuclear repulsion energy 107.5175357906 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 19:30:12 2019, MaxMem= 13421772800 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 73 RedAO= T EigKep= 3.13D-03 NBF= 29 9 13 22 + NBsUse= 73 1.00D-06 EigRej= -1.00D+00 NBFU= 29 9 13 22 + Leave Link 302 at Thu Apr 4 19:30:12 2019, MaxMem= 13421772800 cpu: 3.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 19:30:12 2019, MaxMem= 13421772800 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 3.99D-02 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -546.907671970272 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) + (B2) (A1) (B1) (A2) (B2) (A1) + Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) + (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) + (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (A2) + (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) + (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) + (B2) (B1) (A1) (A2) (B2) (A1) (B2) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Thu Apr 4 19:30:12 2019, MaxMem= 13421772800 cpu: 3.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=4637036. + IVT= 39923 IEndB= 39923 NGot= 13421772800 MDV= 13419844121 + LenX= 13419844121 LenY= 13419837439 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -547.043561945057 + DIIS: error= 5.89D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -547.043561945057 IErMin= 1 ErrMin= 5.89D-02 + ErrMax= 5.89D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-01 BMatP= 2.78D-01 + IDIUse=3 WtCom= 4.11D-01 WtEn= 5.89D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.411 Goal= None Shift= 0.000 + GapD= 0.411 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=6.40D-03 MaxDP=1.21D-01 OVMax= 1.94D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -547.107648568460 Delta-E= -0.064086623403 Rises=F Damp=F + DIIS: error= 4.05D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -547.107648568460 IErMin= 2 ErrMin= 4.05D-02 + ErrMax= 4.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-01 BMatP= 2.78D-01 + IDIUse=3 WtCom= 5.95D-01 WtEn= 4.05D-01 + Coeff-Com: 0.394D+00 0.606D+00 + Coeff-En: 0.342D+00 0.658D+00 + Coeff: 0.373D+00 0.627D+00 + Gap= 0.509 Goal= None Shift= 0.000 + RMSDP=3.65D-03 MaxDP=5.99D-02 DE=-6.41D-02 OVMax= 1.01D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -547.202553517782 Delta-E= -0.094904949322 Rises=F Damp=F + DIIS: error= 9.52D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -547.202553517782 IErMin= 3 ErrMin= 9.52D-03 + ErrMax= 9.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-03 BMatP= 1.31D-01 + IDIUse=3 WtCom= 9.05D-01 WtEn= 9.52D-02 + Coeff-Com: -0.363D-01 0.106D+00 0.930D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.328D-01 0.960D-01 0.937D+00 + Gap= 0.490 Goal= None Shift= 0.000 + RMSDP=6.69D-04 MaxDP=1.28D-02 DE=-9.49D-02 OVMax= 1.85D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -547.205691351415 Delta-E= -0.003137833633 Rises=F Damp=F + DIIS: error= 1.31D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -547.205691351415 IErMin= 4 ErrMin= 1.31D-03 + ErrMax= 1.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-05 BMatP= 3.75D-03 + IDIUse=3 WtCom= 9.87D-01 WtEn= 1.31D-02 + Coeff-Com: 0.482D-02-0.519D-01-0.260D+00 0.131D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.475D-02-0.512D-01-0.256D+00 0.130D+01 + Gap= 0.493 Goal= None Shift= 0.000 + RMSDP=2.20D-04 MaxDP=3.72D-03 DE=-3.14D-03 OVMax= 5.97D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -547.205857885268 Delta-E= -0.000166533853 Rises=F Damp=F + DIIS: error= 2.73D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -547.205857885268 IErMin= 5 ErrMin= 2.73D-04 + ErrMax= 2.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-06 BMatP= 6.71D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 + Coeff-Com: 0.255D-02-0.173D-02-0.356D-01-0.183D+00 0.122D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.254D-02-0.172D-02-0.355D-01-0.183D+00 0.122D+01 + Gap= 0.494 Goal= None Shift= 0.000 + RMSDP=6.26D-05 MaxDP=8.40D-04 DE=-1.67D-04 OVMax= 2.23D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -547.205875067954 Delta-E= -0.000017182685 Rises=F Damp=F + DIIS: error= 8.52D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -547.205875067954 IErMin= 6 ErrMin= 8.52D-05 + ErrMax= 8.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-07 BMatP= 4.85D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.941D-03 0.535D-02 0.341D-01-0.113D+00-0.197D+00 0.127D+01 + Coeff: -0.941D-03 0.535D-02 0.341D-01-0.113D+00-0.197D+00 0.127D+01 + Gap= 0.494 Goal= None Shift= 0.000 + RMSDP=2.01D-05 MaxDP=3.44D-04 DE=-1.72D-05 OVMax= 7.20D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -547.205876563828 Delta-E= -0.000001495875 Rises=F Damp=F + DIIS: error= 1.32D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -547.205876563828 IErMin= 7 ErrMin= 1.32D-05 + ErrMax= 1.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-08 BMatP= 4.48D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.351D-04-0.935D-03-0.352D-02 0.323D-01-0.442D-01-0.168D+00 + Coeff-Com: 0.118D+01 + Coeff: 0.351D-04-0.935D-03-0.352D-02 0.323D-01-0.442D-01-0.168D+00 + Coeff: 0.118D+01 + Gap= 0.494 Goal= None Shift= 0.000 + RMSDP=3.72D-06 MaxDP=7.01D-05 DE=-1.50D-06 OVMax= 8.79D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -547.205876600983 Delta-E= -0.000000037155 Rises=F Damp=F + DIIS: error= 3.18D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -547.205876600983 IErMin= 8 ErrMin= 3.18D-06 + ErrMax= 3.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-10 BMatP= 1.62D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.223D-04-0.566D-04-0.527D-03-0.126D-02 0.105D-01-0.128D-01 + Coeff-Com: -0.196D+00 0.120D+01 + Coeff: 0.223D-04-0.566D-04-0.527D-03-0.126D-02 0.105D-01-0.128D-01 + Coeff: -0.196D+00 0.120D+01 + Gap= 0.494 Goal= None Shift= 0.000 + RMSDP=6.14D-07 MaxDP=8.40D-06 DE=-3.72D-08 OVMax= 1.89D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -547.205876602422 Delta-E= -0.000000001439 Rises=F Damp=F + DIIS: error= 4.58D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -547.205876602422 IErMin= 9 ErrMin= 4.58D-07 + ErrMax= 4.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-11 BMatP= 5.31D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.657D-05 0.383D-04 0.224D-03-0.634D-03-0.810D-03 0.712D-02 + Coeff-Com: 0.108D-01-0.274D+00 0.126D+01 + Coeff: -0.657D-05 0.383D-04 0.224D-03-0.634D-03-0.810D-03 0.712D-02 + Coeff: 0.108D-01-0.274D+00 0.126D+01 + Gap= 0.494 Goal= None Shift= 0.000 + RMSDP=1.27D-07 MaxDP=2.23D-06 DE=-1.44D-09 OVMax= 4.67D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -547.205876602487 Delta-E= -0.000000000065 Rises=F Damp=F + DIIS: error= 1.28D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -547.205876602487 IErMin=10 ErrMin= 1.28D-07 + ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-12 BMatP= 1.79D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.109D-05-0.983D-05-0.430D-04 0.246D-03-0.253D-03-0.161D-02 + Coeff-Com: 0.434D-02 0.526D-01-0.512D+00 0.146D+01 + Coeff: 0.109D-05-0.983D-05-0.430D-04 0.246D-03-0.253D-03-0.161D-02 + Coeff: 0.434D-02 0.526D-01-0.512D+00 0.146D+01 + Gap= 0.494 Goal= None Shift= 0.000 + RMSDP=4.90D-08 MaxDP=7.49D-07 DE=-6.54D-11 OVMax= 1.29D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -547.205876602492 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 3.74D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -547.205876602492 IErMin=11 ErrMin= 3.74D-08 + ErrMax= 3.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-13 BMatP= 1.51D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.806D-07-0.101D-06 0.140D-07-0.294D-04 0.743D-04 0.520D-04 + Coeff-Com: -0.170D-02 0.473D-02 0.398D-01-0.307D+00 0.126D+01 + Coeff: 0.806D-07-0.101D-06 0.140D-07-0.294D-04 0.743D-04 0.520D-04 + Coeff: -0.170D-02 0.473D-02 0.398D-01-0.307D+00 0.126D+01 + Gap= 0.494 Goal= None Shift= 0.000 + RMSDP=1.31D-08 MaxDP=2.02D-07 DE=-5.00D-12 OVMax= 2.89D-07 + + Cycle 12 Pass 1 IDiag 1: + E= -547.205876602492 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.14D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=11 EnMin= -547.205876602492 IErMin=12 ErrMin= 1.14D-08 + ErrMax= 1.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.79D-15 BMatP= 1.25D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.124D-06 0.613D-06 0.337D-05-0.103D-04 0.822D-06 0.123D-03 + Coeff-Com: 0.233D-04-0.599D-02 0.435D-01-0.944D-01-0.201D+00 0.126D+01 + Coeff: -0.124D-06 0.613D-06 0.337D-05-0.103D-04 0.822D-06 0.123D-03 + Coeff: 0.233D-04-0.599D-02 0.435D-01-0.944D-01-0.201D+00 0.126D+01 + Gap= 0.494 Goal= None Shift= 0.000 + RMSDP=3.77D-09 MaxDP=6.83D-08 DE= 4.55D-13 OVMax= 9.09D-08 + + SCF Done: E(ROHF) = -547.205876602 A.U. after 12 cycles + NFock= 12 Conv=0.38D-08 -V/T= 2.0008 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 5.467853228558D+02 PE=-1.514858153601D+03 EE= 3.133494183524D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Thu Apr 4 19:30:13 2019, MaxMem= 13421772800 cpu: 14.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 3.99D-02 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.57D-04 + Largest core mixing into a valence orbital is 1.59D-04 + Largest valence mixing into a core orbital is 3.57D-04 + Largest core mixing into a valence orbital is 1.59D-04 + Range of M.O.s used for correlation: 8 73 + NBasis= 73 NAE= 16 NBE= 16 NFC= 7 NFV= 0 + NROrb= 66 NOA= 9 NOB= 9 NVA= 57 NVB= 57 + Singles contribution to E2= -0.6480569203D-15 + Leave Link 801 at Thu Apr 4 19:30:13 2019, MaxMem= 13421772800 cpu: 5.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 9 LenV= 13421488220 + LASXX= 296035 LTotXX= 296035 LenRXX= 613705 + LTotAB= 317670 MaxLAS= 1145826 LenRXY= 0 + NonZer= 909740 LenScr= 1966080 LnRSAI= 1145826 + LnScr1= 2162688 LExtra= 0 Total= 5888299 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 9. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 9 LenV= 13421488220 + LASXX= 296035 LTotXX= 296035 LenRXX= 532683 + LTotAB= 236648 MaxLAS= 1145826 LenRXY= 0 + NonZer= 828718 LenScr= 1769472 LnRSAI= 1145826 + LnScr1= 2162688 LExtra= 0 Total= 5610669 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 9. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.2718741427D-01 E2= -0.7770904022D-01 + alpha-beta T2 = 0.1366115717D+00 E2= -0.3998668241D+00 + beta-beta T2 = 0.2718741427D-01 E2= -0.7770904022D-01 + ANorm= 0.1091323234D+01 + E2 = -0.5552849046D+00 EUMP2 = -0.54776116150706D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.54720587660D+03 E(PMP2)= -0.54776116151D+03 + Leave Link 804 at Thu Apr 4 19:30:14 2019, MaxMem= 13421772800 cpu: 12.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 7 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=4598553. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + MP4(R+Q)= -0.50427796D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.8940101D-01 conv= 1.00D-05. + RLE energy= -0.5426598922 + E3= 0.17961514D-01 EROMP3= -0.54774319999D+03 + E4(SDQ)= -0.17982885D-01 ROMP4(SDQ)= -0.54776118288D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.54236617 E(Corr)= -547.74824277 + NORM(A)= 0.10856606D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 9.3365014D-01 conv= 1.00D-05. + RLE energy= -0.5364469567 + DE(Corr)= -0.52475753 E(CORR)= -547.73063413 Delta= 1.76D-02 + NORM(A)= 0.10832748D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 5.7635954D-01 conv= 1.00D-05. + RLE energy= -0.5449455590 + DE(Corr)= -0.53381587 E(CORR)= -547.73969247 Delta=-9.06D-03 + NORM(A)= 0.10876201D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 5.1898002D-01 conv= 1.00D-05. + RLE energy= -0.5515984544 + DE(Corr)= -0.53532861 E(CORR)= -547.74120521 Delta=-1.51D-03 + NORM(A)= 0.11062536D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 3.1384933D-01 conv= 1.00D-05. + RLE energy= -0.5501273609 + DE(Corr)= -0.55813652 E(CORR)= -547.76401313 Delta=-2.28D-02 + NORM(A)= 0.10983648D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 5.6306002D-02 conv= 1.00D-05. + RLE energy= -0.5501731274 + DE(Corr)= -0.54865067 E(CORR)= -547.75452727 Delta= 9.49D-03 + NORM(A)= 0.10998736D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 6.1435199D-03 conv= 1.00D-05. + RLE energy= -0.5502158167 + DE(Corr)= -0.55023116 E(CORR)= -547.75610776 Delta=-1.58D-03 + NORM(A)= 0.11000061D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 2.1410814D-03 conv= 1.00D-05. + RLE energy= -0.5502250121 + DE(Corr)= -0.55022395 E(CORR)= -547.75610055 Delta= 7.21D-06 + NORM(A)= 0.11000191D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 8.3446220D-04 conv= 1.00D-05. + RLE energy= -0.5502189796 + DE(Corr)= -0.55021355 E(CORR)= -547.75609015 Delta= 1.04D-05 + NORM(A)= 0.11000217D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 2.7172096D-04 conv= 1.00D-05. + RLE energy= -0.5502187099 + DE(Corr)= -0.55022127 E(CORR)= -547.75609787 Delta=-7.72D-06 + NORM(A)= 0.11000197D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.1837214D-04 conv= 1.00D-05. + RLE energy= -0.5502190554 + DE(Corr)= -0.55021843 E(CORR)= -547.75609503 Delta= 2.84D-06 + NORM(A)= 0.11000196D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 3.9473937D-05 conv= 1.00D-05. + RLE energy= -0.5502189653 + DE(Corr)= -0.55021908 E(CORR)= -547.75609568 Delta=-6.44D-07 + NORM(A)= 0.11000197D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 1.6897410D-05 conv= 1.00D-05. + RLE energy= -0.5502192695 + DE(Corr)= -0.55021919 E(CORR)= -547.75609579 Delta=-1.10D-07 + NORM(A)= 0.11000200D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 234 + NAB= 81 NAA= 36 NBB= 36. + Norm of the A-vectors is 7.3072272D-06 conv= 1.00D-05. + RLE energy= -0.5502192180 + DE(Corr)= -0.55021920 E(CORR)= -547.75609581 Delta=-1.57D-08 + NORM(A)= 0.11000202D+01 + CI/CC converged in 14 iterations to DelEn=-1.57D-08 Conv= 1.00D-07 ErrA1= 7.31D-06 Conv= 1.00D-05 + Largest amplitude= 8.85D-02 + Time for triples= 4001.41 seconds. + T4(CCSD)= -0.28062469D-01 + T5(CCSD)= 0.27775287D-02 + CCSD(T)= -0.54778138075D+03 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 19:33:33 2019, MaxMem= 13421772800 cpu: 4603.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) + (B2) (A1) (B1) (B2) (A2) (A1) + Virtual (B1) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B1) + (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) + (B1) (A1) (B2) (A1) (A2) (A1) (B1) (B1) (A1) (B2) + (A2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (B1) + (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) + (B2) (B1) (A1) (A2) (B2) (A1) (B2) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -92.20682 -20.63847 -20.63844 -9.18639 -6.86883 + Alpha occ. eigenvalues -- -6.86683 -6.86483 -1.51048 -1.40628 -0.87958 + Alpha occ. eigenvalues -- -0.70259 -0.69707 -0.66647 -0.54276 -0.51816 + Alpha occ. eigenvalues -- -0.49297 + Alpha virt. eigenvalues -- 0.00106 0.08128 0.08334 0.08367 0.09530 + Alpha virt. eigenvalues -- 0.20208 0.21174 0.22000 0.22869 0.25779 + Alpha virt. eigenvalues -- 0.26185 0.26653 0.29738 0.37699 0.39454 + Alpha virt. eigenvalues -- 0.42350 0.48431 0.48751 0.59447 0.67629 + Alpha virt. eigenvalues -- 0.71501 0.74338 0.82154 0.91776 0.94788 + Alpha virt. eigenvalues -- 0.97798 1.00729 1.02732 1.04356 1.04415 + Alpha virt. eigenvalues -- 1.07040 1.21894 1.22567 1.27506 1.29152 + Alpha virt. eigenvalues -- 1.33628 1.38788 1.53030 1.55050 1.60789 + Alpha virt. eigenvalues -- 1.61013 1.62495 1.74027 1.82439 1.88297 + Alpha virt. eigenvalues -- 2.82241 2.96413 3.54241 3.56224 3.58677 + Alpha virt. eigenvalues -- 3.59448 3.61681 3.63190 3.64379 3.69237 + Alpha virt. eigenvalues -- 3.70670 3.84171 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O + Eigenvalues -- -92.20682 -20.63847 -20.63844 -9.18639 -6.86883 + 1 1 S 1S 1.00128 0.00000 0.00001 -0.27485 0.00000 + 2 2S -0.00441 0.00000 -0.00010 1.03713 0.00000 + 3 3S 0.00112 0.00000 0.00013 0.03937 0.00000 + 4 4S -0.00060 0.00000 0.00970 -0.01671 0.00000 + 5 5S -0.00003 0.00000 0.00269 -0.00192 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 -0.00007 0.00000 0.00000 0.99647 + 8 6PZ -0.00007 0.00000 0.00012 -0.00918 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00123 0.00000 0.00000 0.01014 + 11 7PZ -0.00012 0.00000 -0.00132 -0.00366 0.00000 + 12 8PX 0.00000 0.00000 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66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 8D+2 0.00000 0.00000 0.00000 0.00001 0.00000 + 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D 0 -0.00010 0.00000 0.00000 -0.00004 0.00000 + 70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 9D-1 0.00000 0.00000 -0.00010 0.00000 0.00000 + 72 9D+2 -0.00004 0.00000 0.00000 -0.00001 0.00000 + 73 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00001 + 51 52 53 54 55 + 51 3 O 1S 2.09168 + 52 2S -0.04113 0.45549 + 53 3S -0.05247 0.44550 0.71145 + 54 4S -0.00354 0.03499 0.09073 0.03354 + 55 5PX 0.00000 0.00000 0.00000 0.00000 0.55135 + 56 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 6PX 0.00000 0.00000 0.00000 0.00000 0.21134 + 59 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 7PX 0.00000 0.00000 0.00000 0.00000 0.00780 + 62 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 8D 0 0.00000 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0.00000 0.00000 + 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + 61 7PX 0.00731 + 62 7PY 0.00000 0.00091 + 63 7PZ 0.00000 0.00000 0.00850 + 64 8D 0 0.00000 0.00000 0.00000 0.00062 + 65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00030 + 66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D 0 0.00000 0.00000 0.00000 0.00059 0.00000 + 70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00032 + 71 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 70 + 66 8D-1 0.00118 + 67 8D+2 0.00000 0.00092 + 68 8D-2 0.00000 0.00000 0.00088 + 69 9D 0 0.00000 0.00000 0.00000 0.00245 + 70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00129 + 71 9D-1 0.00028 0.00000 0.00000 0.00000 0.00000 + 72 9D+2 0.00000 0.00029 0.00000 0.00000 0.00000 + 73 9D-2 0.00000 0.00000 0.00091 0.00000 0.00000 + 71 72 73 + 71 9D-1 0.00089 + 72 9D+2 0.00000 0.00097 + 73 9D-2 0.00000 0.00000 0.00358 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 S 1S 2.00011 1.00006 1.00006 0.00000 + 2 2S 2.00701 1.00351 1.00351 0.00000 + 3 3S 1.00385 0.50192 0.50192 0.00000 + 4 4S 0.56352 0.28176 0.28176 0.00000 + 5 5S -0.01385 -0.00692 -0.00692 0.00000 + 6 6PX 1.99524 0.99762 0.99762 0.00000 + 7 6PY 1.99677 0.99839 0.99839 0.00000 + 8 6PZ 1.99747 0.99873 0.99873 0.00000 + 9 7PX 0.49665 0.24833 0.24833 0.00000 + 10 7PY 0.64748 0.32374 0.32374 0.00000 + 11 7PZ 0.80886 0.40443 0.40443 0.00000 + 12 8PX 0.26669 0.13334 0.13334 0.00000 + 13 8PY -0.02969 -0.01485 -0.01485 0.00000 + 14 8PZ 0.23101 0.11550 0.11550 0.00000 + 15 9PX -0.00339 -0.00169 -0.00169 0.00000 + 16 9PY -0.00786 -0.00393 -0.00393 0.00000 + 17 9PZ -0.00843 -0.00421 -0.00421 0.00000 + 18 10D 0 0.08789 0.04394 0.04394 0.00000 + 19 10D+1 0.02096 0.01048 0.01048 0.00000 + 20 10D-1 0.16209 0.08105 0.08105 0.00000 + 21 10D+2 0.12773 0.06387 0.06387 0.00000 + 22 10D-2 0.13069 0.06534 0.06534 0.00000 + 23 11D 0 0.00489 0.00245 0.00245 0.00000 + 24 11D+1 -0.00485 -0.00243 -0.00243 0.00000 + 25 11D-1 -0.01670 -0.00835 -0.00835 0.00000 + 26 11D+2 -0.00209 -0.00105 -0.00105 0.00000 + 27 11D-2 0.01385 0.00692 0.00692 0.00000 + 28 2 O 1S 1.99924 0.99962 0.99962 0.00000 + 29 2S 0.86040 0.43020 0.43020 0.00000 + 30 3S 1.05478 0.52739 0.52739 0.00000 + 31 4S 0.13445 0.06722 0.06722 0.00000 + 32 5PX 0.81315 0.40658 0.40658 0.00000 + 33 5PY 0.89355 0.44678 0.44678 0.00000 + 34 5PZ 1.03658 0.51829 0.51829 0.00000 + 35 6PX 0.65884 0.32942 0.32942 0.00000 + 36 6PY 0.51663 0.25831 0.25831 0.00000 + 37 6PZ 0.66170 0.33085 0.33085 0.00000 + 38 7PX 0.04065 0.02033 0.02033 0.00000 + 39 7PY 0.01127 0.00564 0.00564 0.00000 + 40 7PZ 0.02321 0.01160 0.01160 0.00000 + 41 8D 0 0.00248 0.00124 0.00124 0.00000 + 42 8D+1 0.00139 0.00070 0.00070 0.00000 + 43 8D-1 0.00551 0.00276 0.00276 0.00000 + 44 8D+2 0.00444 0.00222 0.00222 0.00000 + 45 8D-2 0.00394 0.00197 0.00197 0.00000 + 46 9D 0 0.00856 0.00428 0.00428 0.00000 + 47 9D+1 0.00687 0.00344 0.00344 0.00000 + 48 9D-1 0.00264 0.00132 0.00132 0.00000 + 49 9D+2 0.00452 0.00226 0.00226 0.00000 + 50 9D-2 0.01723 0.00861 0.00861 0.00000 + 51 3 O 1S 1.99924 0.99962 0.99962 0.00000 + 52 2S 0.86040 0.43020 0.43020 0.00000 + 53 3S 1.05478 0.52739 0.52739 0.00000 + 54 4S 0.13445 0.06722 0.06722 0.00000 + 55 5PX 0.81315 0.40658 0.40658 0.00000 + 56 5PY 0.89355 0.44678 0.44678 0.00000 + 57 5PZ 1.03658 0.51829 0.51829 0.00000 + 58 6PX 0.65884 0.32942 0.32942 0.00000 + 59 6PY 0.51663 0.25831 0.25831 0.00000 + 60 6PZ 0.66170 0.33085 0.33085 0.00000 + 61 7PX 0.04065 0.02033 0.02033 0.00000 + 62 7PY 0.01127 0.00564 0.00564 0.00000 + 63 7PZ 0.02321 0.01160 0.01160 0.00000 + 64 8D 0 0.00248 0.00124 0.00124 0.00000 + 65 8D+1 0.00139 0.00070 0.00070 0.00000 + 66 8D-1 0.00551 0.00276 0.00276 0.00000 + 67 8D+2 0.00444 0.00222 0.00222 0.00000 + 68 8D-2 0.00394 0.00197 0.00197 0.00000 + 69 9D 0 0.00856 0.00428 0.00428 0.00000 + 70 9D+1 0.00687 0.00344 0.00344 0.00000 + 71 9D-1 0.00264 0.00132 0.00132 0.00000 + 72 9D+2 0.00452 0.00226 0.00226 0.00000 + 73 9D-2 0.01723 0.00861 0.00861 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 S 13.931437 0.272230 0.272230 + 2 O 0.272230 8.493662 -0.003840 + 3 O 0.272230 -0.003840 8.493662 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 S 0.000000 0.000000 0.000000 + 2 O 0.000000 0.000000 0.000000 + 3 O 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 S 1.524103 0.000000 + 2 O -0.762051 0.000000 + 3 O -0.762051 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 S 1.524103 0.000000 + 2 O -0.762051 0.000000 + 3 O -0.762051 0.000000 + Electronic spatial extent (au): = 157.2621 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 2.0816 Tot= 2.0816 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -20.8382 YY= -28.0558 ZZ= -23.1655 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 3.1816 YY= -4.0360 ZZ= 0.8544 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -0.5089 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.3234 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 1.8224 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -19.0725 YYYY= -133.8407 ZZZZ= -42.9923 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -24.4108 XXZZ= -9.9128 YYZZ= -27.8993 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.075175357906D+02 E-N=-1.514858153681D+03 KE= 5.467853228558D+02 + Symmetry A1 KE= 3.939105905873D+02 + Symmetry A2 KE= 4.235678843747D+00 + Symmetry B1 KE= 3.903241742037D+01 + Symmetry B2 KE= 1.096066360044D+02 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -92.206819 121.182657 + 2 (B2)--O -20.638467 29.203219 + 3 (A1)--O -20.638439 29.203681 + 4 (A1)--O -9.186387 18.705585 + 5 (B2)--O -6.868831 17.589874 + 6 (B1)--O -6.866835 17.593486 + 7 (A1)--O -6.864833 17.609016 + 8 (A1)--O -1.510480 2.790236 + 9 (B2)--O -1.406284 2.980541 + 10 (A1)--O -0.879584 2.981951 + 11 (B2)--O -0.702591 2.666043 + 12 (A1)--O -0.697074 2.098674 + 13 (B1)--O -0.666474 1.922723 + 14 (B2)--O -0.542765 2.363641 + 15 (A2)--O -0.518162 2.117839 + 16 (A1)--O -0.492972 2.383495 + 17 (B1)--V 0.001063 1.948249 + 18 (A1)--V 0.081284 0.232916 + 19 (A1)--V 0.083340 0.303507 + 20 (B2)--V 0.083670 0.212801 + 21 (B1)--V 0.095300 0.398872 + 22 (B2)--V 0.202076 0.347505 + 23 (A1)--V 0.211744 0.858661 + 24 (A1)--V 0.220002 0.369505 + 25 (A2)--V 0.228688 0.360536 + 26 (B1)--V 0.257792 0.510536 + 27 (B2)--V 0.261853 1.189071 + 28 (A1)--V 0.266531 1.204172 + 29 (B2)--V 0.297383 0.532787 + 30 (A1)--V 0.376986 0.818830 + 31 (B1)--V 0.394540 0.886020 + 32 (B2)--V 0.423496 1.052570 + 33 (A1)--V 0.484305 2.062986 + 34 (A2)--V 0.487505 0.991456 + 35 (A1)--V 0.594470 1.444446 + 36 (B2)--V 0.676287 1.728208 + 37 (B1)--V 0.715009 2.482570 + 38 (A1)--V 0.743376 2.149844 + 39 (B2)--V 0.821544 2.048832 + 40 (A1)--V 0.917760 1.931384 + 41 (A2)--V 0.947883 1.602947 + 42 (A1)--V 0.977977 1.690759 + 43 (B1)--V 1.007289 1.346242 + 44 (B1)--V 1.027321 1.802085 + 45 (A1)--V 1.043555 1.473416 + 46 (B2)--V 1.044151 1.384270 + 47 (A2)--V 1.070399 1.365171 + 48 (A1)--V 1.218938 2.728132 + 49 (B2)--V 1.225669 2.066471 + 50 (B1)--V 1.275057 2.482329 + 51 (B2)--V 1.291521 2.293121 + 52 (A2)--V 1.336284 2.831379 + 53 (A1)--V 1.387877 2.784527 + 54 (A1)--V 1.530302 4.092049 + 55 (B2)--V 1.550500 4.217962 + 56 (B1)--V 1.607889 3.661476 + 57 (A2)--V 1.610129 3.191927 + 58 (B2)--V 1.624953 4.286495 + 59 (A1)--V 1.740270 3.629535 + 60 (B2)--V 1.824387 3.752065 + 61 (A1)--V 1.882972 3.537125 + 62 (B2)--V 2.822411 5.200915 + 63 (A1)--V 2.964126 5.332203 + 64 (B1)--V 3.542411 4.803078 + 65 (A1)--V 3.562239 4.834159 + 66 (A2)--V 3.586767 4.841982 + 67 (B2)--V 3.594479 4.861837 + 68 (B1)--V 3.616807 4.936624 + 69 (A1)--V 3.631901 5.015695 + 70 (A2)--V 3.643794 4.966982 + 71 (B2)--V 3.692371 5.042150 + 72 (A1)--V 3.706705 5.494782 + 73 (B2)--V 3.841708 5.658208 + Total kinetic energy from orbitals= 5.467853228558D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 S(33) 0.00000 0.00000 0.00000 0.00000 + 2 O(17) 0.00000 0.00000 0.00000 0.00000 + 3 O(17) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 S(33) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 19:33:33 2019, MaxMem= 13421772800 cpu: 4.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\O2S1\LOOS\04-Apr-2019 + \0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\S\O,1,1.4425542 + 6\O,1,1.44255426,2,119.22404594\\Version=ES64L-G09RevD.01\State=1-A1\H + F=-547.2058766\MP2=-547.7611615\MP3=-547.7432\PUHF=-547.2058766\PMP2-0 + =-547.7611615\MP4SDQ=-547.7611829\CCSD=-547.7560958\CCSD(T)=-547.78138 + 07\RMSD=3.770e-09\PG=C02V [C2(S1),SGV(O2)]\\@ + + + HE THAT RISETH LATE MUST TROT ALL DAY. + + -- BENJAMIN FRANKLIN + Job cpu time: 0 days 1 hours 17 minutes 38.4 seconds. + File lengths (MBytes): RWF= 88 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 19:33:34 2019. diff --git a/G09/Large_core/Molecules/avdz/Si2.out b/G09/Large_core/Molecules/avdz/Si2.out new file mode 100644 index 0000000..a6219cd --- /dev/null +++ b/G09/Large_core/Molecules/avdz/Si2.out @@ -0,0 +1,2550 @@ + Entering Gaussian System, Link 0=g09 + Input=Si2.inp + Output=Si2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-113546.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 113547. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 19:33:34 2019, MaxMem= 13421772800 cpu: 1.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + Si + Si 1 R + Variables: + R 2.27043 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 28 28 + AtmWgt= 27.9769284 27.9769284 + NucSpn= 0 0 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 + AtZNuc= 14.0000000 14.0000000 + Leave Link 101 at Thu Apr 4 19:33:34 2019, MaxMem= 13421772800 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + 2 14 0 0.000000 0.000000 2.270428 + --------------------------------------------------------------------- + Stoichiometry Si2(3) + Framework group D*H[C*(Si.Si)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 1.135214 + 2 14 0 0.000000 0.000000 -1.135214 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 7.0086069 7.0086069 + Leave Link 202 at Thu Apr 4 19:33:34 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 20 primitive shells out of 106 were deleted. + AO basis set (Overlap normalization): + Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 2.145243533872 + 0.7886000000D+05 0.2702091351D-03 + 0.1182000000D+05 0.2095396936D-02 + 0.2692000000D+04 0.1084122576D-01 + 0.7634000000D+03 0.4363783127D-01 + 0.2496000000D+03 0.1375247993D+00 + 0.9028000000D+02 0.3163244534D+00 + 0.3529000000D+02 0.4179629285D+00 + 0.1451000000D+02 0.2098882371D+00 + 0.4053000000D+01 0.1615411384D-01 + Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 2.145243533872 + 0.2692000000D+04 -0.6381459875D-04 + 0.7634000000D+03 -0.2017358541D-03 + 0.2496000000D+03 -0.3736158831D-02 + 0.9028000000D+02 -0.1629459583D-01 + 0.3529000000D+02 -0.8316291647D-01 + 0.1451000000D+02 -0.4542923975D-01 + 0.4053000000D+01 0.5166796286D+00 + 0.1482000000D+01 0.5842349871D+00 + Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 2.145243533872 + 0.2692000000D+04 -0.2564766326D-05 + 0.7634000000D+03 0.9059832756D-05 + 0.9028000000D+02 0.5287894452D-03 + 0.3529000000D+02 0.1972166806D-02 + 0.1451000000D+02 0.4312525404D-02 + 0.4053000000D+01 -0.6824649980D-01 + 0.1482000000D+01 -0.3481863201D+00 + 0.2517000000D+00 0.1169658641D+01 + Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 2.145243533872 + 0.9243000000D-01 0.1000000000D+01 + Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 2.145243533872 + 0.3320000000D-01 0.1000000000D+01 + Atom Si1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 2.145243533872 + 0.3159000000D+03 0.3948866915D-02 + 0.7442000000D+02 0.3004244620D-01 + 0.2348000000D+02 0.1279721966D+00 + 0.8488000000D+01 0.3227405721D+00 + 0.3217000000D+01 0.4587505918D+00 + 0.1229000000D+01 0.2686619932D+00 + Atom Si1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 2.145243533872 + 0.7442000000D+02 0.4294247736D-03 + 0.2348000000D+02 -0.1915009785D-02 + 0.8488000000D+01 0.1313176898D-02 + 0.3217000000D+01 -0.3749655624D-01 + 0.1229000000D+01 0.7285614267D-01 + 0.2964000000D+00 0.9672092266D+00 + Atom Si1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 2.145243533872 + 0.8768000000D-01 0.1000000000D+01 + Atom Si1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 2.145243533872 + 0.2500000000D-01 0.1000000000D+01 + Atom Si1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 2.145243533872 + 0.2750000000D+00 0.1000000000D+01 + Atom Si1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 2.145243533872 + 0.8230000000D-01 0.1000000000D+01 + Atom Si2 Shell 12 S 9 bf 28 - 28 0.000000000000 0.000000000000 -2.145243533872 + 0.7886000000D+05 0.2702091351D-03 + 0.1182000000D+05 0.2095396936D-02 + 0.2692000000D+04 0.1084122576D-01 + 0.7634000000D+03 0.4363783127D-01 + 0.2496000000D+03 0.1375247993D+00 + 0.9028000000D+02 0.3163244534D+00 + 0.3529000000D+02 0.4179629285D+00 + 0.1451000000D+02 0.2098882371D+00 + 0.4053000000D+01 0.1615411384D-01 + Atom Si2 Shell 13 S 8 bf 29 - 29 0.000000000000 0.000000000000 -2.145243533872 + 0.2692000000D+04 -0.6381459875D-04 + 0.7634000000D+03 -0.2017358541D-03 + 0.2496000000D+03 -0.3736158831D-02 + 0.9028000000D+02 -0.1629459583D-01 + 0.3529000000D+02 -0.8316291647D-01 + 0.1451000000D+02 -0.4542923975D-01 + 0.4053000000D+01 0.5166796286D+00 + 0.1482000000D+01 0.5842349871D+00 + Atom Si2 Shell 14 S 8 bf 30 - 30 0.000000000000 0.000000000000 -2.145243533872 + 0.2692000000D+04 -0.2564766326D-05 + 0.7634000000D+03 0.9059832756D-05 + 0.9028000000D+02 0.5287894452D-03 + 0.3529000000D+02 0.1972166806D-02 + 0.1451000000D+02 0.4312525404D-02 + 0.4053000000D+01 -0.6824649980D-01 + 0.1482000000D+01 -0.3481863201D+00 + 0.2517000000D+00 0.1169658641D+01 + Atom Si2 Shell 15 S 1 bf 31 - 31 0.000000000000 0.000000000000 -2.145243533872 + 0.9243000000D-01 0.1000000000D+01 + Atom Si2 Shell 16 S 1 bf 32 - 32 0.000000000000 0.000000000000 -2.145243533872 + 0.3320000000D-01 0.1000000000D+01 + Atom Si2 Shell 17 P 6 bf 33 - 35 0.000000000000 0.000000000000 -2.145243533872 + 0.3159000000D+03 0.3948866915D-02 + 0.7442000000D+02 0.3004244620D-01 + 0.2348000000D+02 0.1279721966D+00 + 0.8488000000D+01 0.3227405721D+00 + 0.3217000000D+01 0.4587505918D+00 + 0.1229000000D+01 0.2686619932D+00 + Atom Si2 Shell 18 P 6 bf 36 - 38 0.000000000000 0.000000000000 -2.145243533872 + 0.7442000000D+02 0.4294247736D-03 + 0.2348000000D+02 -0.1915009785D-02 + 0.8488000000D+01 0.1313176898D-02 + 0.3217000000D+01 -0.3749655624D-01 + 0.1229000000D+01 0.7285614267D-01 + 0.2964000000D+00 0.9672092266D+00 + Atom Si2 Shell 19 P 1 bf 39 - 41 0.000000000000 0.000000000000 -2.145243533872 + 0.8768000000D-01 0.1000000000D+01 + Atom Si2 Shell 20 P 1 bf 42 - 44 0.000000000000 0.000000000000 -2.145243533872 + 0.2500000000D-01 0.1000000000D+01 + Atom Si2 Shell 21 D 1 bf 45 - 49 0.000000000000 0.000000000000 -2.145243533872 + 0.2750000000D+00 0.1000000000D+01 + Atom Si2 Shell 22 D 1 bf 50 - 54 0.000000000000 0.000000000000 -2.145243533872 + 0.8230000000D-01 0.1000000000D+01 + There are 15 symmetry adapted cartesian basis functions of AG symmetry. + There are 2 symmetry adapted cartesian basis functions of B1G symmetry. + There are 6 symmetry adapted cartesian basis functions of B2G symmetry. + There are 6 symmetry adapted cartesian basis functions of B3G symmetry. + There are 2 symmetry adapted cartesian basis functions of AU symmetry. + There are 15 symmetry adapted cartesian basis functions of B1U symmetry. + There are 6 symmetry adapted cartesian basis functions of B2U symmetry. + There are 6 symmetry adapted cartesian basis functions of B3U symmetry. + There are 13 symmetry adapted basis functions of AG symmetry. + There are 2 symmetry adapted basis functions of B1G symmetry. + There are 6 symmetry adapted basis functions of B2G symmetry. + There are 6 symmetry adapted basis functions of B3G symmetry. + There are 2 symmetry adapted basis functions of AU symmetry. + There are 13 symmetry adapted basis functions of B1U symmetry. + There are 6 symmetry adapted basis functions of B2U symmetry. + There are 6 symmetry adapted basis functions of B3U symmetry. + 54 basis functions, 162 primitive gaussians, 58 cartesian basis functions + 15 alpha electrons 13 beta electrons + nuclear repulsion energy 45.6824591020 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 19:33:34 2019, MaxMem= 13421772800 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 54 RedAO= T EigKep= 1.24D-03 NBF= 13 2 6 6 2 13 6 6 + NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 6 6 2 13 6 6 + Leave Link 302 at Thu Apr 4 19:33:34 2019, MaxMem= 13421772800 cpu: 3.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 19:33:34 2019, MaxMem= 13421772800 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.50D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -577.064681963725 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) + (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) + Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) + (PIG) (PIG) (DLTG) (DLTG) (SGU) (PIU) (PIU) (DLTU) + (DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) + (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (DLTG) (DLTG) + (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGU) + The electronic state of the initial guess is 3-SGG. + Leave Link 401 at Thu Apr 4 19:33:34 2019, MaxMem= 13421772800 cpu: 3.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2011596. + IVT= 30698 IEndB= 30698 NGot= 13421772800 MDV= 13421440317 + LenX= 13421440317 LenY= 13421436512 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -577.739282452271 + DIIS: error= 2.26D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -577.739282452271 IErMin= 1 ErrMin= 2.26D-02 + ErrMax= 2.26D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-02 BMatP= 3.94D-02 + IDIUse=3 WtCom= 7.74D-01 WtEn= 2.26D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.143 Goal= None Shift= 0.000 + GapD= 0.143 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=4.32D-03 MaxDP=4.54D-02 OVMax= 5.49D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -577.748937921263 Delta-E= -0.009655468992 Rises=F Damp=T + DIIS: error= 1.17D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -577.748937921263 IErMin= 2 ErrMin= 1.17D-02 + ErrMax= 1.17D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-02 BMatP= 3.94D-02 + IDIUse=3 WtCom= 8.83D-01 WtEn= 1.17D-01 + Coeff-Com: -0.102D+01 0.202D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.898D+00 0.190D+01 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=3.04D-03 MaxDP=3.65D-02 DE=-9.66D-03 OVMax= 2.61D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -577.759938290577 Delta-E= -0.011000369314 Rises=F Damp=F + DIIS: error= 3.55D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -577.759938290577 IErMin= 3 ErrMin= 3.55D-03 + ErrMax= 3.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-04 BMatP= 1.03D-02 + IDIUse=3 WtCom= 9.65D-01 WtEn= 3.55D-02 + Coeff-Com: -0.498D+00 0.956D+00 0.542D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.481D+00 0.922D+00 0.559D+00 + Gap= 0.131 Goal= None Shift= 0.000 + RMSDP=4.26D-04 MaxDP=3.94D-03 DE=-1.10D-02 OVMax= 1.64D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -577.760586685818 Delta-E= -0.000648395241 Rises=F Damp=F + DIIS: error= 1.72D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -577.760586685818 IErMin= 4 ErrMin= 1.72D-03 + ErrMax= 1.72D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-05 BMatP= 3.31D-04 + IDIUse=3 WtCom= 9.83D-01 WtEn= 1.72D-02 + Coeff-Com: -0.326D-01 0.568D-01-0.791D+00 0.177D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.320D-01 0.558D-01-0.777D+00 0.175D+01 + Gap= 0.131 Goal= None Shift= 0.000 + RMSDP=4.26D-04 MaxDP=5.21D-03 DE=-6.48D-04 OVMax= 1.29D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -577.760799865839 Delta-E= -0.000213180022 Rises=F Damp=F + DIIS: error= 2.29D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -577.760799865839 IErMin= 5 ErrMin= 2.29D-04 + ErrMax= 2.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-06 BMatP= 7.97D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.29D-03 + Coeff-Com: 0.248D-01-0.470D-01-0.181D-01-0.137D+00 0.118D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.247D-01-0.469D-01-0.181D-01-0.137D+00 0.118D+01 + Gap= 0.131 Goal= None Shift= 0.000 + RMSDP=9.00D-05 MaxDP=1.02D-03 DE=-2.13D-04 OVMax= 2.67D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -577.760804995290 Delta-E= -0.000005129450 Rises=F Damp=F + DIIS: error= 7.48D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -577.760804995290 IErMin= 6 ErrMin= 7.48D-05 + ErrMax= 7.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-07 BMatP= 1.59D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.435D-02-0.809D-02 0.316D-01-0.245D-01-0.489D-01 0.105D+01 + Coeff: 0.435D-02-0.809D-02 0.316D-01-0.245D-01-0.489D-01 0.105D+01 + Gap= 0.131 Goal= None Shift= 0.000 + RMSDP=2.00D-05 MaxDP=2.30D-04 DE=-5.13D-06 OVMax= 6.16D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -577.760805445065 Delta-E= -0.000000449775 Rises=F Damp=F + DIIS: error= 1.75D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -577.760805445065 IErMin= 7 ErrMin= 1.75D-05 + ErrMax= 1.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.55D-09 BMatP= 1.61D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.654D-03-0.129D-02 0.410D-03 0.125D-01-0.478D-01 0.474D-01 + Coeff-Com: 0.988D+00 + Coeff: 0.654D-03-0.129D-02 0.410D-03 0.125D-01-0.478D-01 0.474D-01 + Coeff: 0.988D+00 + Gap= 0.131 Goal= None Shift= 0.000 + RMSDP=4.84D-06 MaxDP=8.11D-05 DE=-4.50D-07 OVMax= 1.35D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -577.760805469590 Delta-E= -0.000000024525 Rises=F Damp=F + DIIS: error= 4.82D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -577.760805469590 IErMin= 8 ErrMin= 4.82D-06 + ErrMax= 4.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-10 BMatP= 7.55D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.238D-03 0.383D-03-0.553D-02 0.916D-02-0.694D-02-0.137D+00 + Coeff-Com: 0.138D+00 0.100D+01 + Coeff: -0.238D-03 0.383D-03-0.553D-02 0.916D-02-0.694D-02-0.137D+00 + Coeff: 0.138D+00 0.100D+01 + Gap= 0.131 Goal= None Shift= 0.000 + RMSDP=2.01D-06 MaxDP=2.56D-05 DE=-2.45D-08 OVMax= 5.00D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -577.760805472366 Delta-E= -0.000000002776 Rises=F Damp=F + DIIS: error= 9.20D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -577.760805472366 IErMin= 9 ErrMin= 9.20D-07 + ErrMax= 9.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-11 BMatP= 6.35D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.104D-03 0.218D-03 0.952D-03-0.236D-02 0.236D-02 0.197D-01 + Coeff-Com: -0.622D-01-0.167D+00 0.121D+01 + Coeff: -0.104D-03 0.218D-03 0.952D-03-0.236D-02 0.236D-02 0.197D-01 + Coeff: -0.622D-01-0.167D+00 0.121D+01 + Gap= 0.131 Goal= None Shift= 0.000 + RMSDP=3.54D-07 MaxDP=3.50D-06 DE=-2.78D-09 OVMax= 9.72D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -577.760805472446 Delta-E= -0.000000000080 Rises=F Damp=F + DIIS: error= 4.02D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -577.760805472446 IErMin=10 ErrMin= 4.02D-07 + ErrMax= 4.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-12 BMatP= 2.08D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.144D-04 0.259D-04-0.129D-03 0.229D-03-0.540D-03-0.174D-02 + Coeff-Com: 0.141D-01 0.162D-01-0.268D+00 0.124D+01 + Coeff: -0.144D-04 0.259D-04-0.129D-03 0.229D-03-0.540D-03-0.174D-02 + Coeff: 0.141D-01 0.162D-01-0.268D+00 0.124D+01 + Gap= 0.131 Goal= None Shift= 0.000 + RMSDP=7.37D-08 MaxDP=7.57D-07 DE=-7.97D-11 OVMax= 3.00D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -577.760805472456 Delta-E= -0.000000000010 Rises=F Damp=F + DIIS: error= 4.79D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -577.760805472456 IErMin=11 ErrMin= 4.79D-08 + ErrMax= 4.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-14 BMatP= 3.98D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.131D-05-0.264D-05-0.438D-05 0.214D-04-0.389D-04-0.171D-03 + Coeff-Com: -0.297D-03 0.185D-02 0.585D-02-0.230D+00 0.122D+01 + Coeff: 0.131D-05-0.264D-05-0.438D-05 0.214D-04-0.389D-04-0.171D-03 + Coeff: -0.297D-03 0.185D-02 0.585D-02-0.230D+00 0.122D+01 + Gap= 0.131 Goal= None Shift= 0.000 + RMSDP=1.08D-08 MaxDP=1.10D-07 DE=-1.00D-11 OVMax= 4.43D-07 + + Cycle 12 Pass 1 IDiag 1: + E= -577.760805472456 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 4.22D-09 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -577.760805472456 IErMin=12 ErrMin= 4.22D-09 + ErrMax= 4.22D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.16D-16 BMatP= 5.78D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.320D-06-0.545D-06 0.541D-05-0.887D-05 0.173D-04 0.128D-03 + Coeff-Com: -0.337D-03-0.983D-03 0.622D-02 0.196D-01-0.248D+00 0.122D+01 + Coeff: 0.320D-06-0.545D-06 0.541D-05-0.887D-05 0.173D-04 0.128D-03 + Coeff: -0.337D-03-0.983D-03 0.622D-02 0.196D-01-0.248D+00 0.122D+01 + Gap= 0.131 Goal= None Shift= 0.000 + RMSDP=2.26D-09 MaxDP=3.59D-08 DE=-4.55D-13 OVMax= 2.98D-08 + + SCF Done: E(ROHF) = -577.760805472 A.U. after 12 cycles + NFock= 12 Conv=0.23D-08 -V/T= 2.0002 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 5.776617536030D+02 PE=-1.470113665139D+03 EE= 2.690086469613D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Thu Apr 4 19:33:35 2019, MaxMem= 13421772800 cpu: 12.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 2.50D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.58D-04 + Largest core mixing into a valence orbital is 1.48D-04 + Largest valence mixing into a core orbital is 2.70D-04 + Largest core mixing into a valence orbital is 1.59D-04 + Range of M.O.s used for correlation: 11 54 + NBasis= 54 NAE= 15 NBE= 13 NFC= 10 NFV= 0 + NROrb= 44 NOA= 5 NOB= 3 NVA= 39 NVB= 41 + + **** Warning!!: The largest alpha MO coefficient is 0.11880363D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.11879870D+02 + + Singles contribution to E2= -0.1912234615D-02 + Leave Link 801 at Thu Apr 4 19:33:35 2019, MaxMem= 13421772800 cpu: 4.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 5 LenV= 13421529180 + LASXX= 25106 LTotXX= 25106 LenRXX= 52852 + LTotAB= 27746 MaxLAS= 209660 LenRXY= 0 + NonZer= 77958 LenScr= 720896 LnRSAI= 209660 + LnScr1= 720896 LExtra= 0 Total= 1704304 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 3 LenV= 13421529180 + LASXX= 15946 LTotXX= 15946 LenRXX= 29731 + LTotAB= 13785 MaxLAS= 125796 LenRXY= 0 + NonZer= 45677 LenScr= 720896 LnRSAI= 125796 + LnScr1= 720896 LExtra= 0 Total= 1597319 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.2408831490D-01 E2= -0.2789760277D-01 + alpha-beta T2 = 0.7186669430D-01 E2= -0.1017815382D+00 + beta-beta T2 = 0.2973428773D-02 E2= -0.4404017303D-02 + ANorm= 0.1049354449D+01 + E2 = -0.1359953928D+00 EUMP2 = -0.57789680086530D+03 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.57776080547D+03 E(PMP2)= -0.57789680087D+03 + Leave Link 804 at Thu Apr 4 19:33:35 2019, MaxMem= 13421772800 cpu: 5.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 10 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1930757. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + MP4(R+Q)= 0.33113536D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.3488228D-02 conv= 1.00D-05. + RLE energy= -0.1307310074 + E3= -0.27661741D-01 EROMP3= -0.57792446261D+03 + E4(SDQ)= -0.40913439D-02 ROMP4(SDQ)= -0.57792855395D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.13051544 E(Corr)= -577.89132091 + NORM(A)= 0.10451293D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 3.5796022D-01 conv= 1.00D-05. + RLE energy= -0.1395414295 + DE(Corr)= -0.15744826 E(CORR)= -577.91825373 Delta=-2.69D-02 + NORM(A)= 0.10516978D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 2.7747005D-01 conv= 1.00D-05. + RLE energy= -0.1483111265 + DE(Corr)= -0.15972883 E(CORR)= -577.92053431 Delta=-2.28D-03 + NORM(A)= 0.10596691D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 1.9156990D-01 conv= 1.00D-05. + RLE energy= -0.1683159018 + DE(Corr)= -0.16232668 E(CORR)= -577.92313216 Delta=-2.60D-03 + NORM(A)= 0.10816367D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 9.8685187D-03 conv= 1.00D-05. + RLE energy= -0.1705817112 + DE(Corr)= -0.16794343 E(CORR)= -577.92874890 Delta=-5.62D-03 + NORM(A)= 0.10845392D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 2.7450043D-02 conv= 1.00D-05. + RLE energy= -0.1677392360 + DE(Corr)= -0.16854634 E(CORR)= -577.92935181 Delta=-6.03D-04 + NORM(A)= 0.10810818D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 1.2865051D-03 conv= 1.00D-05. + RLE energy= -0.1678320303 + DE(Corr)= -0.16779620 E(CORR)= -577.92860167 Delta= 7.50D-04 + NORM(A)= 0.10812271D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 3.8427149D-04 conv= 1.00D-05. + RLE energy= -0.1678250693 + DE(Corr)= -0.16782554 E(CORR)= -577.92863101 Delta=-2.93D-05 + NORM(A)= 0.10812201D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 1.2595042D-04 conv= 1.00D-05. + RLE energy= -0.1678222757 + DE(Corr)= -0.16782302 E(CORR)= -577.92862849 Delta= 2.51D-06 + NORM(A)= 0.10812166D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 4.7596576D-05 conv= 1.00D-05. + RLE energy= -0.1678220956 + DE(Corr)= -0.16782226 E(CORR)= -577.92862773 Delta= 7.66D-07 + NORM(A)= 0.10812159D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 1.9134291D-05 conv= 1.00D-05. + RLE energy= -0.1678221725 + DE(Corr)= -0.16782209 E(CORR)= -577.92862756 Delta= 1.66D-07 + NORM(A)= 0.10812161D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 15 NAA= 10 NBB= 3. + Norm of the A-vectors is 5.8323441D-06 conv= 1.00D-05. + RLE energy= -0.1678221818 + DE(Corr)= -0.16782217 E(CORR)= -577.92862764 Delta=-7.45D-08 + NORM(A)= 0.10812162D+01 + CI/CC converged in 12 iterations to DelEn=-7.45D-08 Conv= 1.00D-07 ErrA1= 5.83D-06 Conv= 1.00D-05 + Largest amplitude= 7.87D-02 + Time for triples= 2139.99 seconds. + T4(CCSD)= -0.82815797D-02 + T5(CCSD)= 0.64322817D-04 + CCSD(T)= -0.57793684489D+03 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 19:35:18 2019, MaxMem= 13421772800 cpu: 2378.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) + Virtual (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGG) (PIG) + (PIG) (SGU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (DLTU) + (DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) + (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) + (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGU) + The electronic state is 3-SGG. + Alpha occ. eigenvalues -- -68.81261 -68.81261 -6.15700 -6.15679 -4.26143 + Alpha occ. eigenvalues -- -4.26143 -4.26132 -4.26132 -4.25574 -4.25480 + Alpha occ. eigenvalues -- -0.72712 -0.49639 -0.31168 -0.31168 -0.30817 + Alpha virt. eigenvalues -- 0.00956 0.00956 0.04489 0.06826 0.06995 + Alpha virt. eigenvalues -- 0.06995 0.07934 0.10283 0.10283 0.15018 + Alpha virt. eigenvalues -- 0.16363 0.16363 0.19431 0.23716 0.23716 + Alpha virt. eigenvalues -- 0.27094 0.27094 0.27732 0.35847 0.35847 + Alpha virt. eigenvalues -- 0.37303 0.51867 0.51867 0.55662 0.58056 + Alpha virt. eigenvalues -- 0.61452 0.61452 0.62654 0.62728 0.62728 + Alpha virt. eigenvalues -- 0.65267 0.65267 0.72099 0.72099 0.78299 + Alpha virt. eigenvalues -- 0.85445 0.85445 0.95622 1.18094 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O + Eigenvalues -- -68.81261 -68.81261 -6.15700 -6.15679 -4.26143 + 1 1 Si 1S 0.70771 0.70771 -0.18722 -0.18710 -0.00079 + 2 2S -0.00222 -0.00216 0.73052 0.73189 0.00300 + 3 3S 0.00047 0.00072 0.02303 0.02831 -0.00099 + 4 4S -0.00036 -0.00172 -0.01131 -0.04221 -0.00112 + 5 5S 0.00010 -0.00021 0.00285 -0.00245 0.00070 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ -0.00003 -0.00002 -0.00244 -0.00229 0.70313 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00000 -0.00003 -0.00078 -0.00143 0.01299 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00001 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0.26469 + 41 8PZ 0.48431 0.24216 0.24216 0.00000 + 42 9PX 0.00892 0.00889 0.00002 0.00887 + 43 9PY 0.00892 0.00889 0.00002 0.00887 + 44 9PZ 0.00902 0.00451 0.00451 0.00000 + 45 10D 0 0.03259 0.01629 0.01629 0.00000 + 46 10D+1 0.01858 0.01858 0.00000 0.01859 + 47 10D-1 0.01858 0.01858 0.00000 0.01859 + 48 10D+2 0.00000 0.00000 0.00000 0.00000 + 49 10D-2 0.00000 0.00000 0.00000 0.00000 + 50 11D 0 -0.00137 -0.00069 -0.00069 0.00000 + 51 11D+1 0.01869 0.01863 0.00006 0.01857 + 52 11D-1 0.01869 0.01863 0.00006 0.01857 + 53 11D+2 0.00000 0.00000 0.00000 0.00000 + 54 11D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Si 13.446735 0.553265 + 2 Si 0.553265 13.446735 + Atomic-Atomic Spin Densities. + 1 2 + 1 Si 0.702833 0.297167 + 2 Si 0.297167 0.702833 + Mulliken charges and spin densities: + 1 2 + 1 Si 0.000000 1.000000 + 2 Si 0.000000 1.000000 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Si 0.000000 1.000000 + 2 Si 0.000000 1.000000 + Electronic spatial extent (au): = 193.4036 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -26.9617 YY= -26.9617 ZZ= -32.8927 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.9770 YY= 1.9770 ZZ= -3.9541 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -55.0152 YYYY= -55.0152 ZZZZ= -327.8469 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -18.3384 XXZZ= -55.2621 YYZZ= -55.2621 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 4.568245910203D+01 E-N=-1.470113665171D+03 KE= 5.776617536030D+02 + Symmetry AG KE= 2.402888304177D+02 + Symmetry B1G KE= 2.122014662009D-35 + Symmetry B2G KE= 2.438240372898D+01 + Symmetry B3G KE= 2.438240372898D+01 + Symmetry AU KE= 1.489128365646D-34 + Symmetry B1U KE= 2.382671689413D+02 + Symmetry B2U KE= 2.517047339305D+01 + Symmetry B3U KE= 2.517047339305D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -68.812614 92.242570 + 2 (SGU)--O -68.812611 92.243258 + 3 (SGG)--O -6.157003 13.254771 + 4 (SGU)--O -6.156785 13.252697 + 5 (SGG)--O -4.261431 12.195810 + 6 (PIU)--O -4.261431 12.191499 + 7 (PIU)--O -4.261321 12.191499 + 8 (PIG)--O -4.261321 12.191202 + 9 (PIG)--O -4.255741 12.191202 + 10 (SGU)--O -4.254801 12.212702 + 11 (SGG)--O -0.727118 1.331901 + 12 (SGU)--O -0.496391 1.424927 + 13 (SGG)--O -0.311680 1.119363 + 14 (PIU)--O -0.311680 0.787476 + 15 (PIU)--O -0.308172 0.787476 + 16 (PIG)--V 0.009561 0.561628 + 17 (PIG)--V 0.009561 0.561628 + 18 (SGU)--V 0.044889 0.108692 + 19 (PIU)--V 0.068259 0.136609 + 20 (PIU)--V 0.069952 0.136609 + 21 (SGG)--V 0.069952 0.246277 + 22 (SGG)--V 0.079338 0.122585 + 23 (PIG)--V 0.102834 0.420310 + 24 (PIG)--V 0.102834 0.420310 + 25 (SGU)--V 0.150184 0.516027 + 26 (DLTG)--V 0.163630 0.281294 + 27 (DLTG)--V 0.163630 0.281294 + 28 (SGU)--V 0.194305 0.553824 + 29 (PIU)--V 0.237161 0.379709 + 30 (PIU)--V 0.237161 0.379709 + 31 (DLTU)--V 0.270940 0.347306 + 32 (DLTU)--V 0.270940 0.347306 + 33 (SGG)--V 0.277321 0.462537 + 34 (PIG)--V 0.358473 0.571635 + 35 (PIG)--V 0.358473 0.571635 + 36 (SGU)--V 0.373026 1.080122 + 37 (PIU)--V 0.518668 1.638787 + 38 (PIU)--V 0.518668 1.638787 + 39 (SGG)--V 0.556618 1.748377 + 40 (SGG)--V 0.580562 1.101965 + 41 (PIG)--V 0.614515 1.917115 + 42 (PIG)--V 0.614515 1.917115 + 43 (SGU)--V 0.626544 1.839075 + 44 (PIU)--V 0.627283 1.300107 + 45 (PIU)--V 0.627283 1.300107 + 46 (DLTG)--V 0.652672 1.073324 + 47 (DLTG)--V 0.652672 1.073324 + 48 (DLTU)--V 0.720994 1.160185 + 49 (DLTU)--V 0.720994 1.160185 + 50 (SGG)--V 0.782989 1.715125 + 51 (PIG)--V 0.854450 1.404514 + 52 (PIG)--V 0.854450 1.404514 + 53 (SGU)--V 0.956222 2.442945 + 54 (SGU)--V 1.180938 1.795391 + Total kinetic energy from orbitals= 5.792367057840D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Si(29) 0.00000 0.00000 0.00000 0.00000 + 2 Si(29) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.325475 0.325475 -0.650950 + 2 Atom 0.325475 0.325475 -0.650950 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.6510 69.055 24.641 23.034 0.0000 0.0000 1.0000 + 1 Si(29) Bbb 0.3255 -34.528 -12.320 -11.517 0.0000 1.0000 0.0000 + Bcc 0.3255 -34.528 -12.320 -11.517 1.0000 0.0000 0.0000 + + Baa -0.6510 69.055 24.641 23.034 0.0000 0.0000 1.0000 + 2 Si(29) Bbb 0.3255 -34.528 -12.320 -11.517 0.0013 1.0000 0.0000 + Bcc 0.3255 -34.528 -12.320 -11.517 1.0000 -0.0013 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 19:35:19 2019, MaxMem= 13421772800 cpu: 6.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\Si2(3)\LOOS\04-Apr-20 + 19\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,3\Si\Si,1,2.270 + 42797\\Version=ES64L-G09RevD.01\State=3-SGG\HF=-577.7608055\MP2=-577.8 + 968009\MP3=-577.9244626\PUHF=-577.7608055\PMP2-0=-577.8968009\MP4SDQ=- + 577.9285539\CCSD=-577.9286276\CCSD(T)=-577.9368449\RMSD=2.264e-09\PG=D + *H [C*(Si1.Si1)]\\@ + + + WHAT THE SLIME CONTAINS, THE GLOWING REVEALS + BY THE FLAME'S BRIGHT HUE WHEN YOU IGNITE IT. + -- LEONARD THURNEYSSER, 1531-1596 + DESCRIBING HIS FLAME PHOTOLYSIS ANALYTIC METHOD + Job cpu time: 0 days 0 hours 40 minutes 24.5 seconds. + File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 19:35:19 2019. diff --git a/G09/Large_core/Molecules/avdz/Si2H6.out b/G09/Large_core/Molecules/avdz/Si2H6.out new file mode 100644 index 0000000..ab6d09a --- /dev/null +++ b/G09/Large_core/Molecules/avdz/Si2H6.out @@ -0,0 +1,7360 @@ + Entering Gaussian System, Link 0=g09 + Input=Si2H6.inp + Output=Si2H6.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-113849.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 113850. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 19:35:19 2019, MaxMem= 13421772800 cpu: 1.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Si + Si 1 R + H 1 SIH 2 SICC + H 1 SIH 2 SICC 3 120. 0 + H 1 SIH 2 SICC 3 -120. 0 + H 2 SIH 1 SICC 3 180. 0 + H 2 SIH 1 SICC 6 120. 0 + H 2 SIH 1 SICC 6 -120. 0 + Variables: + SICC 110.49912 + SIH 1.48549 + R 2.35422 + + NAtoms= 8 NQM= 8 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 + IAtWgt= 28 28 1 1 1 1 1 1 + AtmWgt= 27.9769284 27.9769284 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 1 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 14.0000000 14.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Thu Apr 4 19:35:19 2019, MaxMem= 13421772800 cpu: 1.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + 2 14 0 0.000000 0.000000 2.354217 + 3 1 0 1.391424 0.000000 -0.520208 + 4 1 0 -0.695712 -1.205009 -0.520208 + 5 1 0 -0.695712 1.205009 -0.520208 + 6 1 0 -1.391424 0.000000 2.874425 + 7 1 0 0.695712 -1.205009 2.874425 + 8 1 0 0.695712 1.205009 2.874425 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 Si 0.000000 + 2 Si 2.354217 0.000000 + 3 H 1.485489 3.193491 0.000000 + 4 H 1.485489 3.193491 2.410017 0.000000 + 5 H 1.485489 3.193491 2.410017 2.410017 0.000000 + 6 H 3.193491 1.485489 4.389508 3.668732 3.668732 + 7 H 3.193491 1.485489 3.668732 3.668732 4.389508 + 8 H 3.193491 1.485489 3.668732 4.389508 3.668732 + 6 7 8 + 6 H 0.000000 + 7 H 2.410017 0.000000 + 8 H 2.410017 2.410017 0.000000 + Stoichiometry H6Si2 + Framework group D3D[C3(Si.Si),3SGD(H2)] + Deg. of freedom 3 + Full point group D3D NOp 12 + Largest Abelian subgroup C2H NOp 4 + Largest concise Abelian subgroup C2H NOp 4 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 1.177109 + 2 14 0 0.000000 0.000000 -1.177109 + 3 1 0 0.000000 1.391424 1.697317 + 4 1 0 -1.205009 -0.695712 1.697317 + 5 1 0 1.205009 -0.695712 1.697317 + 6 1 0 0.000000 -1.391424 -1.697317 + 7 1 0 -1.205009 0.695712 -1.697317 + 8 1 0 1.205009 0.695712 -1.697317 + --------------------------------------------------------------------- + Rotational constants (GHZ): 43.1679761 5.0135307 5.0135307 + Leave Link 202 at Thu Apr 4 19:35:19 2019, MaxMem= 13421772800 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 20 primitive shells out of 148 were deleted. + AO basis set (Overlap normalization): + Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 2.224413109432 + 0.7886000000D+05 0.2702091351D-03 + 0.1182000000D+05 0.2095396936D-02 + 0.2692000000D+04 0.1084122576D-01 + 0.7634000000D+03 0.4363783127D-01 + 0.2496000000D+03 0.1375247993D+00 + 0.9028000000D+02 0.3163244534D+00 + 0.3529000000D+02 0.4179629285D+00 + 0.1451000000D+02 0.2098882371D+00 + 0.4053000000D+01 0.1615411384D-01 + Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 2.224413109432 + 0.2692000000D+04 -0.6381459875D-04 + 0.7634000000D+03 -0.2017358541D-03 + 0.2496000000D+03 -0.3736158831D-02 + 0.9028000000D+02 -0.1629459583D-01 + 0.3529000000D+02 -0.8316291647D-01 + 0.1451000000D+02 -0.4542923975D-01 + 0.4053000000D+01 0.5166796286D+00 + 0.1482000000D+01 0.5842349871D+00 + Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 2.224413109432 + 0.2692000000D+04 -0.2564766326D-05 + 0.7634000000D+03 0.9059832756D-05 + 0.9028000000D+02 0.5287894452D-03 + 0.3529000000D+02 0.1972166806D-02 + 0.1451000000D+02 0.4312525404D-02 + 0.4053000000D+01 -0.6824649980D-01 + 0.1482000000D+01 -0.3481863201D+00 + 0.2517000000D+00 0.1169658641D+01 + Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 2.224413109432 + 0.9243000000D-01 0.1000000000D+01 + Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 2.224413109432 + 0.3320000000D-01 0.1000000000D+01 + Atom Si1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 2.224413109432 + 0.3159000000D+03 0.3948866915D-02 + 0.7442000000D+02 0.3004244620D-01 + 0.2348000000D+02 0.1279721966D+00 + 0.8488000000D+01 0.3227405721D+00 + 0.3217000000D+01 0.4587505918D+00 + 0.1229000000D+01 0.2686619932D+00 + Atom Si1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 2.224413109432 + 0.7442000000D+02 0.4294247736D-03 + 0.2348000000D+02 -0.1915009785D-02 + 0.8488000000D+01 0.1313176898D-02 + 0.3217000000D+01 -0.3749655624D-01 + 0.1229000000D+01 0.7285614267D-01 + 0.2964000000D+00 0.9672092266D+00 + Atom Si1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 2.224413109432 + 0.8768000000D-01 0.1000000000D+01 + Atom Si1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 2.224413109432 + 0.2500000000D-01 0.1000000000D+01 + Atom Si1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 2.224413109432 + 0.2750000000D+00 0.1000000000D+01 + Atom Si1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 2.224413109432 + 0.8230000000D-01 0.1000000000D+01 + Atom Si2 Shell 12 S 9 bf 28 - 28 0.000000000000 0.000000000000 -2.224413109432 + 0.7886000000D+05 0.2702091351D-03 + 0.1182000000D+05 0.2095396936D-02 + 0.2692000000D+04 0.1084122576D-01 + 0.7634000000D+03 0.4363783127D-01 + 0.2496000000D+03 0.1375247993D+00 + 0.9028000000D+02 0.3163244534D+00 + 0.3529000000D+02 0.4179629285D+00 + 0.1451000000D+02 0.2098882371D+00 + 0.4053000000D+01 0.1615411384D-01 + Atom Si2 Shell 13 S 8 bf 29 - 29 0.000000000000 0.000000000000 -2.224413109432 + 0.2692000000D+04 -0.6381459875D-04 + 0.7634000000D+03 -0.2017358541D-03 + 0.2496000000D+03 -0.3736158831D-02 + 0.9028000000D+02 -0.1629459583D-01 + 0.3529000000D+02 -0.8316291647D-01 + 0.1451000000D+02 -0.4542923975D-01 + 0.4053000000D+01 0.5166796286D+00 + 0.1482000000D+01 0.5842349871D+00 + Atom Si2 Shell 14 S 8 bf 30 - 30 0.000000000000 0.000000000000 -2.224413109432 + 0.2692000000D+04 -0.2564766326D-05 + 0.7634000000D+03 0.9059832756D-05 + 0.9028000000D+02 0.5287894452D-03 + 0.3529000000D+02 0.1972166806D-02 + 0.1451000000D+02 0.4312525404D-02 + 0.4053000000D+01 -0.6824649980D-01 + 0.1482000000D+01 -0.3481863201D+00 + 0.2517000000D+00 0.1169658641D+01 + Atom Si2 Shell 15 S 1 bf 31 - 31 0.000000000000 0.000000000000 -2.224413109432 + 0.9243000000D-01 0.1000000000D+01 + Atom Si2 Shell 16 S 1 bf 32 - 32 0.000000000000 0.000000000000 -2.224413109432 + 0.3320000000D-01 0.1000000000D+01 + Atom Si2 Shell 17 P 6 bf 33 - 35 0.000000000000 0.000000000000 -2.224413109432 + 0.3159000000D+03 0.3948866915D-02 + 0.7442000000D+02 0.3004244620D-01 + 0.2348000000D+02 0.1279721966D+00 + 0.8488000000D+01 0.3227405721D+00 + 0.3217000000D+01 0.4587505918D+00 + 0.1229000000D+01 0.2686619932D+00 + Atom Si2 Shell 18 P 6 bf 36 - 38 0.000000000000 0.000000000000 -2.224413109432 + 0.7442000000D+02 0.4294247736D-03 + 0.2348000000D+02 -0.1915009785D-02 + 0.8488000000D+01 0.1313176898D-02 + 0.3217000000D+01 -0.3749655624D-01 + 0.1229000000D+01 0.7285614267D-01 + 0.2964000000D+00 0.9672092266D+00 + Atom Si2 Shell 19 P 1 bf 39 - 41 0.000000000000 0.000000000000 -2.224413109432 + 0.8768000000D-01 0.1000000000D+01 + Atom Si2 Shell 20 P 1 bf 42 - 44 0.000000000000 0.000000000000 -2.224413109432 + 0.2500000000D-01 0.1000000000D+01 + Atom Si2 Shell 21 D 1 bf 45 - 49 0.000000000000 0.000000000000 -2.224413109432 + 0.2750000000D+00 0.1000000000D+01 + Atom Si2 Shell 22 D 1 bf 50 - 54 0.000000000000 0.000000000000 -2.224413109432 + 0.8230000000D-01 0.1000000000D+01 + Atom H3 Shell 23 S 3 bf 55 - 55 0.000000000000 2.629410702247 3.207463557531 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 24 S 1 bf 56 - 56 0.000000000000 2.629410702247 3.207463557531 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 25 S 1 bf 57 - 57 0.000000000000 2.629410702247 3.207463557531 + 0.2974000000D-01 0.1000000000D+01 + Atom H3 Shell 26 P 1 bf 58 - 60 0.000000000000 2.629410702247 3.207463557531 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 27 P 1 bf 61 - 63 0.000000000000 2.629410702247 3.207463557531 + 0.1410000000D+00 0.1000000000D+01 + Atom H4 Shell 28 S 3 bf 64 - 64 -2.277136465129 -1.314705351124 3.207463557531 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 29 S 1 bf 65 - 65 -2.277136465129 -1.314705351124 3.207463557531 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 30 S 1 bf 66 - 66 -2.277136465129 -1.314705351124 3.207463557531 + 0.2974000000D-01 0.1000000000D+01 + Atom H4 Shell 31 P 1 bf 67 - 69 -2.277136465129 -1.314705351124 3.207463557531 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 32 P 1 bf 70 - 72 -2.277136465129 -1.314705351124 3.207463557531 + 0.1410000000D+00 0.1000000000D+01 + Atom H5 Shell 33 S 3 bf 73 - 73 2.277136465129 -1.314705351124 3.207463557531 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H5 Shell 34 S 1 bf 74 - 74 2.277136465129 -1.314705351124 3.207463557531 + 0.1220000000D+00 0.1000000000D+01 + Atom H5 Shell 35 S 1 bf 75 - 75 2.277136465129 -1.314705351124 3.207463557531 + 0.2974000000D-01 0.1000000000D+01 + Atom H5 Shell 36 P 1 bf 76 - 78 2.277136465129 -1.314705351124 3.207463557531 + 0.7270000000D+00 0.1000000000D+01 + Atom H5 Shell 37 P 1 bf 79 - 81 2.277136465129 -1.314705351124 3.207463557531 + 0.1410000000D+00 0.1000000000D+01 + Atom H6 Shell 38 S 3 bf 82 - 82 0.000000000000 -2.629410702247 -3.207463557531 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H6 Shell 39 S 1 bf 83 - 83 0.000000000000 -2.629410702247 -3.207463557531 + 0.1220000000D+00 0.1000000000D+01 + Atom H6 Shell 40 S 1 bf 84 - 84 0.000000000000 -2.629410702247 -3.207463557531 + 0.2974000000D-01 0.1000000000D+01 + Atom H6 Shell 41 P 1 bf 85 - 87 0.000000000000 -2.629410702247 -3.207463557531 + 0.7270000000D+00 0.1000000000D+01 + Atom H6 Shell 42 P 1 bf 88 - 90 0.000000000000 -2.629410702247 -3.207463557531 + 0.1410000000D+00 0.1000000000D+01 + Atom H7 Shell 43 S 3 bf 91 - 91 -2.277136465129 1.314705351124 -3.207463557531 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H7 Shell 44 S 1 bf 92 - 92 -2.277136465129 1.314705351124 -3.207463557531 + 0.1220000000D+00 0.1000000000D+01 + Atom H7 Shell 45 S 1 bf 93 - 93 -2.277136465129 1.314705351124 -3.207463557531 + 0.2974000000D-01 0.1000000000D+01 + Atom H7 Shell 46 P 1 bf 94 - 96 -2.277136465129 1.314705351124 -3.207463557531 + 0.7270000000D+00 0.1000000000D+01 + Atom H7 Shell 47 P 1 bf 97 - 99 -2.277136465129 1.314705351124 -3.207463557531 + 0.1410000000D+00 0.1000000000D+01 + Atom H8 Shell 48 S 3 bf 100 - 100 2.277136465129 1.314705351124 -3.207463557531 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H8 Shell 49 S 1 bf 101 - 101 2.277136465129 1.314705351124 -3.207463557531 + 0.1220000000D+00 0.1000000000D+01 + Atom H8 Shell 50 S 1 bf 102 - 102 2.277136465129 1.314705351124 -3.207463557531 + 0.2974000000D-01 0.1000000000D+01 + Atom H8 Shell 51 P 1 bf 103 - 105 2.277136465129 1.314705351124 -3.207463557531 + 0.7270000000D+00 0.1000000000D+01 + Atom H8 Shell 52 P 1 bf 106 - 108 2.277136465129 1.314705351124 -3.207463557531 + 0.1410000000D+00 0.1000000000D+01 + There are 37 symmetry adapted cartesian basis functions of AG symmetry. + There are 19 symmetry adapted cartesian basis functions of BG symmetry. + There are 19 symmetry adapted cartesian basis functions of AU symmetry. + There are 37 symmetry adapted cartesian basis functions of BU symmetry. + There are 35 symmetry adapted basis functions of AG symmetry. + There are 19 symmetry adapted basis functions of BG symmetry. + There are 19 symmetry adapted basis functions of AU symmetry. + There are 35 symmetry adapted basis functions of BU symmetry. + 108 basis functions, 228 primitive gaussians, 112 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 90.4437310430 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 8 NActive= 8 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 19:35:19 2019, MaxMem= 13421772800 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 108 RedAO= T EigKep= 2.22D-04 NBF= 35 19 19 35 + NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 35 19 19 35 + Leave Link 302 at Thu Apr 4 19:35:20 2019, MaxMem= 13421772800 cpu: 4.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 19:35:20 2019, MaxMem= 13421772800 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.50D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -580.854497809326 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A2U) (A1G) (A2U) (A1G) (EU) (EU) (EG) (EG) (A1G) + (A2U) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) + Virtual (EU) (EU) (A2U) (A1G) (EG) (EG) (A2U) (A1G) (EU) + (EU) (EG) (EG) (A2U) (EU) (EU) (A1G) (EG) (EG) + (EU) (EU) (A2U) (A1G) (A2U) (EG) (EG) (A1G) (A2U) + (EU) (EU) (EG) (EG) (EG) (EG) (A1U) (EU) (EU) + (A2G) (A1G) (EG) (EG) (EU) (EU) (A2U) (A2U) (EG) + (EG) (EU) (EU) (A1G) (EU) (EU) (A2U) (A1G) (EG) + (EG) (A1G) (EU) (EU) (A1G) (EG) (EG) (A2U) (EG) + (EG) (EU) (EU) (A2U) (A2U) (EG) (EG) (A1G) (EU) + (EU) (A1U) (A2G) (EG) (EG) (EU) (EU) (A2U) (A1G) + (EG) (EG) (EU) (EU) (A1G) (A2U) (EG) (EG) (EU) + (EU) + The electronic state of the initial guess is 1-A1G. + Leave Link 401 at Thu Apr 4 19:35:20 2019, MaxMem= 13421772800 cpu: 4.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=21774052. + IVT= 60626 IEndB= 60626 NGot= 13421772800 MDV= 13412949957 + LenX= 13412949957 LenY= 13412936972 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -581.298093564946 + DIIS: error= 2.52D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -581.298093564946 IErMin= 1 ErrMin= 2.52D-02 + ErrMax= 2.52D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-02 BMatP= 6.50D-02 + IDIUse=3 WtCom= 7.48D-01 WtEn= 2.52D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.480 Goal= None Shift= 0.000 + GapD= 0.480 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=6.72D-03 MaxDP=1.66D-01 OVMax= 4.40D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -581.339338118887 Delta-E= -0.041244553941 Rises=F Damp=F + DIIS: error= 2.93D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -581.339338118887 IErMin= 2 ErrMin= 2.93D-03 + ErrMax= 2.93D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-04 BMatP= 6.50D-02 + IDIUse=3 WtCom= 9.71D-01 WtEn= 2.93D-02 + Coeff-Com: -0.551D-01 0.106D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.534D-01 0.105D+01 + Gap= 0.443 Goal= None Shift= 0.000 + RMSDP=1.16D-03 MaxDP=3.15D-02 DE=-4.12D-02 OVMax= 1.47D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -581.340593446780 Delta-E= -0.001255327893 Rises=F Damp=F + DIIS: error= 8.19D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -581.340593446780 IErMin= 3 ErrMin= 8.19D-04 + ErrMax= 8.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-05 BMatP= 6.23D-04 + IDIUse=3 WtCom= 9.92D-01 WtEn= 8.19D-03 + Coeff-Com: 0.864D-02-0.292D+00 0.128D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.857D-02-0.290D+00 0.128D+01 + Gap= 0.442 Goal= None Shift= 0.000 + RMSDP=2.89D-04 MaxDP=7.06D-03 DE=-1.26D-03 OVMax= 5.80D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -581.340716436502 Delta-E= -0.000122989721 Rises=F Damp=F + DIIS: error= 2.04D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -581.340716436502 IErMin= 4 ErrMin= 2.04D-04 + ErrMax= 2.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-06 BMatP= 3.53D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.04D-03 + Coeff-Com: -0.130D-03 0.366D-02-0.157D+00 0.115D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.130D-03 0.366D-02-0.157D+00 0.115D+01 + Gap= 0.444 Goal= None Shift= 0.000 + RMSDP=3.01D-05 MaxDP=4.35D-04 DE=-1.23D-04 OVMax= 1.61D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -581.340721280600 Delta-E= -0.000004844098 Rises=F Damp=F + DIIS: error= 3.32D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -581.340721280600 IErMin= 5 ErrMin= 3.32D-05 + ErrMax= 3.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.27D-08 BMatP= 1.18D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.196D-03 0.130D-01-0.576D-01-0.309D-01 0.108D+01 + Coeff: -0.196D-03 0.130D-01-0.576D-01-0.309D-01 0.108D+01 + Gap= 0.443 Goal= None Shift= 0.000 + RMSDP=9.85D-06 MaxDP=1.67D-04 DE=-4.84D-06 OVMax= 2.92D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -581.340721482032 Delta-E= -0.000000201433 Rises=F Damp=F + DIIS: error= 8.19D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -581.340721482032 IErMin= 6 ErrMin= 8.19D-06 + ErrMax= 8.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-09 BMatP= 5.27D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.480D-04-0.301D-02 0.182D-01-0.346D-01-0.233D+00 0.125D+01 + Coeff: 0.480D-04-0.301D-02 0.182D-01-0.346D-01-0.233D+00 0.125D+01 + Gap= 0.443 Goal= None Shift= 0.000 + RMSDP=3.10D-06 MaxDP=5.63D-05 DE=-2.01D-07 OVMax= 7.03D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -581.340721489004 Delta-E= -0.000000006971 Rises=F Damp=F + DIIS: error= 8.67D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -581.340721489004 IErMin= 7 ErrMin= 8.67D-07 + ErrMax= 8.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-11 BMatP= 1.79D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.532D-05 0.386D-03-0.272D-02 0.790D-02 0.272D-01-0.241D+00 + Coeff-Com: 0.121D+01 + Coeff: -0.532D-05 0.386D-03-0.272D-02 0.790D-02 0.272D-01-0.241D+00 + Coeff: 0.121D+01 + Gap= 0.443 Goal= None Shift= 0.000 + RMSDP=2.00D-07 MaxDP=3.03D-06 DE=-6.97D-09 OVMax= 7.72D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -581.340721489092 Delta-E= -0.000000000088 Rises=F Damp=F + DIIS: error= 1.63D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -581.340721489092 IErMin= 8 ErrMin= 1.63D-07 + ErrMax= 1.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.31D-13 BMatP= 2.10D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.114D-05-0.741D-04 0.570D-03-0.199D-02-0.486D-02 0.565D-01 + Coeff-Com: -0.394D+00 0.134D+01 + Coeff: 0.114D-05-0.741D-04 0.570D-03-0.199D-02-0.486D-02 0.565D-01 + Coeff: -0.394D+00 0.134D+01 + Gap= 0.443 Goal= None Shift= 0.000 + RMSDP=3.80D-08 MaxDP=5.56D-07 DE=-8.81D-11 OVMax= 1.48D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -581.340721489097 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 1.40D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -581.340721489097 IErMin= 9 ErrMin= 1.40D-08 + ErrMax= 1.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.82D-15 BMatP= 6.31D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.960D-07 0.229D-05-0.265D-04 0.145D-03 0.110D-04-0.289D-02 + Coeff-Com: 0.329D-01-0.221D+00 0.119D+01 + Coeff: -0.960D-07 0.229D-05-0.265D-04 0.145D-03 0.110D-04-0.289D-02 + Coeff: 0.329D-01-0.221D+00 0.119D+01 + Gap= 0.443 Goal= None Shift= 0.000 + RMSDP=3.82D-09 MaxDP=5.84D-08 DE=-4.89D-12 OVMax= 1.30D-07 + + SCF Done: E(ROHF) = -581.340721489 A.U. after 9 cycles + NFock= 9 Conv=0.38D-08 -V/T= 2.0001 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 5.812779407349D+02 PE=-1.566785639640D+03 EE= 3.137232463726D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Thu Apr 4 19:35:21 2019, MaxMem= 13421772800 cpu: 21.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 12 NOp2=4 NOpUse= 12 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.50D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.26D-04 + Largest core mixing into a valence orbital is 9.36D-05 + Largest valence mixing into a core orbital is 2.26D-04 + Largest core mixing into a valence orbital is 9.36D-05 + Range of M.O.s used for correlation: 11 108 + NBasis= 108 NAE= 17 NBE= 17 NFC= 10 NFV= 0 + NROrb= 98 NOA= 7 NOB= 7 NVA= 91 NVB= 91 + + **** Warning!!: The largest alpha MO coefficient is 0.25702358D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.25702358D+02 + + Singles contribution to E2= -0.2127032577D-15 + Leave Link 801 at Thu Apr 4 19:35:21 2019, MaxMem= 13421772800 cpu: 5.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 13421297101 + LASXX= 783614 LTotXX= 783614 LenRXX= 1597616 + LTotAB= 814002 MaxLAS= 1690990 LenRXY= 0 + NonZer= 2381230 LenScr= 4128768 LnRSAI= 1690990 + LnScr1= 2949120 LExtra= 0 Total= 10366494 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 13421297101 + LASXX= 783614 LTotXX= 783614 LenRXX= 1485573 + LTotAB= 701959 MaxLAS= 1690990 LenRXY= 0 + NonZer= 2269187 LenScr= 3932160 LnRSAI= 1690990 + LnScr1= 2949120 LExtra= 0 Total= 10057843 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.8390271579D-02 E2= -0.1511924134D-01 + alpha-beta T2 = 0.8758206699D-01 E2= -0.1937168872D+00 + beta-beta T2 = 0.8390271579D-02 E2= -0.1511924134D-01 + ANorm= 0.1050886583D+01 + E2 = -0.2239553699D+00 EUMP2 = -0.58156467685897D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.58134072149D+03 E(PMP2)= -0.58156467686D+03 + Leave Link 804 at Thu Apr 4 19:35:22 2019, MaxMem= 13421772800 cpu: 21.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 10 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=21715444. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.48759993D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.4718671D-02 conv= 1.00D-05. + RLE energy= -0.2192159658 + E3= -0.43918124D-01 EROMP3= -0.58160859498D+03 + E4(SDQ)= -0.78270566D-02 ROMP4(SDQ)= -0.58161642204D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.21911350 E(Corr)= -581.55983499 + NORM(A)= 0.10484593D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.8677220D-01 conv= 1.00D-05. + RLE energy= -0.2362568561 + DE(Corr)= -0.26230387 E(CORR)= -581.60302536 Delta=-4.32D-02 + NORM(A)= 0.10564319D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.2069012D-01 conv= 1.00D-05. + RLE energy= -0.2421822420 + DE(Corr)= -0.26640842 E(CORR)= -581.60712991 Delta=-4.10D-03 + NORM(A)= 0.10598865D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.5686330D-01 conv= 1.00D-05. + RLE energy= -0.2696312071 + DE(Corr)= -0.26809513 E(CORR)= -581.60881662 Delta=-1.69D-03 + NORM(A)= 0.10766862D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 7.5621538D-02 conv= 1.00D-05. + RLE energy= -0.2822214749 + DE(Corr)= -0.27512836 E(CORR)= -581.61584985 Delta=-7.03D-03 + NORM(A)= 0.10855204D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.4168543D-02 conv= 1.00D-05. + RLE energy= -0.2768901701 + DE(Corr)= -0.27825973 E(CORR)= -581.61898122 Delta=-3.13D-03 + NORM(A)= 0.10817774D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.3225308D-03 conv= 1.00D-05. + RLE energy= -0.2769551795 + DE(Corr)= -0.27694111 E(CORR)= -581.61766260 Delta= 1.32D-03 + NORM(A)= 0.10818416D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.2915089D-04 conv= 1.00D-05. + RLE energy= -0.2769636957 + DE(Corr)= -0.27696015 E(CORR)= -581.61768164 Delta=-1.90D-05 + NORM(A)= 0.10818509D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.0919321D-04 conv= 1.00D-05. + RLE energy= -0.2769618254 + DE(Corr)= -0.27696232 E(CORR)= -581.61768381 Delta=-2.18D-06 + NORM(A)= 0.10818497D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.5656206D-05 conv= 1.00D-05. + RLE energy= -0.2769618564 + DE(Corr)= -0.27696186 E(CORR)= -581.61768335 Delta= 4.64D-07 + NORM(A)= 0.10818497D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 9.4301326D-06 conv= 1.00D-05. + RLE energy= -0.2769618421 + DE(Corr)= -0.27696186 E(CORR)= -581.61768334 Delta= 1.52D-09 + NORM(A)= 0.10818497D+01 + CI/CC converged in 11 iterations to DelEn= 1.52D-09 Conv= 1.00D-07 ErrA1= 9.43D-06 Conv= 1.00D-05 + Largest amplitude= 2.45D-02 + Time for triples= 9956.49 seconds. + T4(CCSD)= -0.71619201D-02 + T5(CCSD)= 0.16619376D-03 + CCSD(T)= -0.58162467907D+03 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 19:43:03 2019, MaxMem= 13421772800 cpu: 10639.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A2U) (A1G) (A2U) (A1G) (EU) (EU) (EG) (EG) + (A2U) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) + Virtual (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (EG) (EG) + (EU) (EU) (A2U) (A2U) (EU) (EU) (A1G) (EG) (EG) + (A2U) (EU) (EU) (A1G) (A2U) (EG) (EG) (A1G) (A2U) + (EU) (EU) (EG) (EG) (EG) (EG) (A1U) (EU) (EU) + (A1G) (A2G) (EG) (EG) (A2U) (EU) (EU) (EG) (EG) + (A2U) (EU) (EU) (EU) (EU) (A1G) (A1G) (A2U) (EG) + (EG) (A1G) (A1G) (EU) (EU) (EG) (EG) (A2U) (EG) + (EG) (EU) (EU) (A2U) (A2U) (EG) (EG) (A1G) (EU) + (EU) (A1U) (A2G) (EG) (EG) (EU) (EU) (A2U) (A1G) + (EG) (EG) (EU) (EU) (A1G) (A2U) (EG) (EG) (EU) + (EU) + The electronic state is 1-A1G. + Alpha occ. eigenvalues -- -68.78181 -68.78181 -6.13112 -6.13101 -4.23713 + Alpha occ. eigenvalues -- -4.23695 -4.23695 -4.23688 -4.23688 -4.23648 + Alpha occ. eigenvalues -- -0.75896 -0.68092 -0.49852 -0.49852 -0.47125 + Alpha occ. eigenvalues -- -0.47125 -0.40418 + Alpha virt. eigenvalues -- 0.03921 0.04148 0.06464 0.06464 0.07164 + Alpha virt. eigenvalues -- 0.07164 0.07454 0.08900 0.08900 0.10226 + Alpha virt. eigenvalues -- 0.10226 0.10294 0.14010 0.15906 0.15906 + Alpha virt. eigenvalues -- 0.16539 0.19544 0.19544 0.21677 0.23825 + Alpha virt. eigenvalues -- 0.23825 0.24672 0.28943 0.32065 0.32065 + Alpha virt. eigenvalues -- 0.34536 0.35739 0.37008 0.37008 0.39953 + Alpha virt. eigenvalues -- 0.39953 0.41009 0.41009 0.42204 0.43624 + Alpha virt. eigenvalues -- 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0.00000 + 6 6PX 1.99221 0.99611 0.99611 0.00000 + 7 6PY 1.99221 0.99611 0.99611 0.00000 + 8 6PZ 1.99210 0.99605 0.99605 0.00000 + 9 7PX 0.49482 0.24741 0.24741 0.00000 + 10 7PY 0.49482 0.24741 0.24741 0.00000 + 11 7PZ 0.51803 0.25902 0.25902 0.00000 + 12 8PX 0.45261 0.22631 0.22631 0.00000 + 13 8PY 0.45261 0.22631 0.22631 0.00000 + 14 8PZ 0.37586 0.18793 0.18793 0.00000 + 15 9PX 0.00613 0.00307 0.00307 0.00000 + 16 9PY 0.00613 0.00307 0.00307 0.00000 + 17 9PZ -0.00214 -0.00107 -0.00107 0.00000 + 18 10D 0 0.05676 0.02838 0.02838 0.00000 + 19 10D+1 0.02788 0.01394 0.01394 0.00000 + 20 10D-1 0.02788 0.01394 0.01394 0.00000 + 21 10D+2 0.05146 0.02573 0.02573 0.00000 + 22 10D-2 0.05146 0.02573 0.02573 0.00000 + 23 11D 0 0.01289 0.00644 0.00644 0.00000 + 24 11D+1 -0.02532 -0.01266 -0.01266 0.00000 + 25 11D-1 -0.02532 -0.01266 -0.01266 0.00000 + 26 11D+2 0.02924 0.01462 0.01462 0.00000 + 27 11D-2 0.02924 0.01462 0.01462 0.00000 + 28 2 Si 1S 2.00009 1.00004 1.00004 0.00000 + 29 2S 2.00436 1.00218 1.00218 0.00000 + 30 3S 0.73974 0.36987 0.36987 0.00000 + 31 4S 0.38600 0.19300 0.19300 0.00000 + 32 5S -0.08501 -0.04251 -0.04251 0.00000 + 33 6PX 1.99221 0.99611 0.99611 0.00000 + 34 6PY 1.99221 0.99611 0.99611 0.00000 + 35 6PZ 1.99210 0.99605 0.99605 0.00000 + 36 7PX 0.49482 0.24741 0.24741 0.00000 + 37 7PY 0.49482 0.24741 0.24741 0.00000 + 38 7PZ 0.51803 0.25902 0.25902 0.00000 + 39 8PX 0.45261 0.22631 0.22631 0.00000 + 40 8PY 0.45261 0.22631 0.22631 0.00000 + 41 8PZ 0.37586 0.18793 0.18793 0.00000 + 42 9PX 0.00613 0.00307 0.00307 0.00000 + 43 9PY 0.00613 0.00307 0.00307 0.00000 + 44 9PZ -0.00214 -0.00107 -0.00107 0.00000 + 45 10D 0 0.05676 0.02838 0.02838 0.00000 + 46 10D+1 0.02788 0.01394 0.01394 0.00000 + 47 10D-1 0.02788 0.01394 0.01394 0.00000 + 48 10D+2 0.05146 0.02573 0.02573 0.00000 + 49 10D-2 0.05146 0.02573 0.02573 0.00000 + 50 11D 0 0.01289 0.00644 0.00644 0.00000 + 51 11D+1 -0.02532 -0.01266 -0.01266 0.00000 + 52 11D-1 -0.02532 -0.01266 -0.01266 0.00000 + 53 11D+2 0.02924 0.01462 0.01462 0.00000 + 54 11D-2 0.02924 0.01462 0.01462 0.00000 + 55 3 H 1S 0.72856 0.36428 0.36428 0.00000 + 56 2S 0.22826 0.11413 0.11413 0.00000 + 57 3S 0.01075 0.00537 0.00537 0.00000 + 58 4PX 0.00071 0.00035 0.00035 0.00000 + 59 4PY 0.00949 0.00475 0.00475 0.00000 + 60 4PZ 0.00248 0.00124 0.00124 0.00000 + 61 5PX 0.00227 0.00113 0.00113 0.00000 + 62 5PY 0.00313 0.00156 0.00156 0.00000 + 63 5PZ -0.00457 -0.00229 -0.00229 0.00000 + 64 4 H 1S 0.72856 0.36428 0.36428 0.00000 + 65 2S 0.22826 0.11413 0.11413 0.00000 + 66 3S 0.01075 0.00537 0.00537 0.00000 + 67 4PX 0.00730 0.00365 0.00365 0.00000 + 68 4PY 0.00290 0.00145 0.00145 0.00000 + 69 4PZ 0.00248 0.00124 0.00124 0.00000 + 70 5PX 0.00291 0.00146 0.00146 0.00000 + 71 5PY 0.00248 0.00124 0.00124 0.00000 + 72 5PZ -0.00457 -0.00229 -0.00229 0.00000 + 73 5 H 1S 0.72856 0.36428 0.36428 0.00000 + 74 2S 0.22826 0.11413 0.11413 0.00000 + 75 3S 0.01075 0.00537 0.00537 0.00000 + 76 4PX 0.00730 0.00365 0.00365 0.00000 + 77 4PY 0.00290 0.00145 0.00145 0.00000 + 78 4PZ 0.00248 0.00124 0.00124 0.00000 + 79 5PX 0.00291 0.00146 0.00146 0.00000 + 80 5PY 0.00248 0.00124 0.00124 0.00000 + 81 5PZ -0.00457 -0.00229 -0.00229 0.00000 + 82 6 H 1S 0.72856 0.36428 0.36428 0.00000 + 83 2S 0.22826 0.11413 0.11413 0.00000 + 84 3S 0.01075 0.00537 0.00537 0.00000 + 85 4PX 0.00071 0.00035 0.00035 0.00000 + 86 4PY 0.00949 0.00475 0.00475 0.00000 + 87 4PZ 0.00248 0.00124 0.00124 0.00000 + 88 5PX 0.00227 0.00113 0.00113 0.00000 + 89 5PY 0.00313 0.00156 0.00156 0.00000 + 90 5PZ -0.00457 -0.00229 -0.00229 0.00000 + 91 7 H 1S 0.72856 0.36428 0.36428 0.00000 + 92 2S 0.22826 0.11413 0.11413 0.00000 + 93 3S 0.01075 0.00537 0.00537 0.00000 + 94 4PX 0.00730 0.00365 0.00365 0.00000 + 95 4PY 0.00290 0.00145 0.00145 0.00000 + 96 4PZ 0.00248 0.00124 0.00124 0.00000 + 97 5PX 0.00291 0.00146 0.00146 0.00000 + 98 5PY 0.00248 0.00124 0.00124 0.00000 + 99 5PZ -0.00457 -0.00229 -0.00229 0.00000 + 100 8 H 1S 0.72856 0.36428 0.36428 0.00000 + 101 2S 0.22826 0.11413 0.11413 0.00000 + 102 3S 0.01075 0.00537 0.00537 0.00000 + 103 4PX 0.00730 0.00365 0.00365 0.00000 + 104 4PY 0.00290 0.00145 0.00145 0.00000 + 105 4PZ 0.00248 0.00124 0.00124 0.00000 + 106 5PX 0.00291 0.00146 0.00146 0.00000 + 107 5PY 0.00248 0.00124 0.00124 0.00000 + 108 5PZ -0.00457 -0.00229 -0.00229 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 Si 12.530165 0.333993 0.409845 0.409845 0.409845 -0.012304 + 2 Si 0.333993 12.530165 -0.012304 -0.012304 -0.012304 0.409845 + 3 H 0.409845 -0.012304 0.561050 0.013037 0.013037 -0.000232 + 4 H 0.409845 -0.012304 0.013037 0.561050 0.013037 -0.001680 + 5 H 0.409845 -0.012304 0.013037 0.013037 0.561050 -0.001680 + 6 H -0.012304 0.409845 -0.000232 -0.001680 -0.001680 0.561050 + 7 H -0.012304 0.409845 -0.001680 -0.001680 -0.000232 0.013037 + 8 H -0.012304 0.409845 -0.001680 -0.000232 -0.001680 0.013037 + 7 8 + 1 Si -0.012304 -0.012304 + 2 Si 0.409845 0.409845 + 3 H -0.001680 -0.001680 + 4 H -0.001680 -0.000232 + 5 H -0.000232 -0.001680 + 6 H 0.013037 0.013037 + 7 H 0.561050 0.013037 + 8 H 0.013037 0.561050 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 Si 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 Si 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 8 + 1 Si 0.000000 0.000000 + 2 Si 0.000000 0.000000 + 3 H 0.000000 0.000000 + 4 H 0.000000 0.000000 + 5 H 0.000000 0.000000 + 6 H 0.000000 0.000000 + 7 H 0.000000 0.000000 + 8 H 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Si -0.056782 0.000000 + 2 Si -0.056782 0.000000 + 3 H 0.018927 0.000000 + 4 H 0.018927 0.000000 + 5 H 0.018927 0.000000 + 6 H 0.018927 0.000000 + 7 H 0.018927 0.000000 + 8 H 0.018927 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Si 0.000000 0.000000 + 2 Si 0.000000 0.000000 + Electronic spatial extent (au): = 313.8546 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -32.0020 YY= -32.0020 ZZ= -32.9737 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.3239 YY= 0.3239 ZZ= -0.6478 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -85.6299 YYYY= -85.6299 ZZZZ= -361.9535 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -2.4923 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -28.5433 XXZZ= -79.9898 YYZZ= -79.9898 + XXYZ= 2.4923 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 9.044373104296D+01 E-N=-1.566785639550D+03 KE= 5.812779407349D+02 + Symmetry AG KE= 2.657532651178D+02 + Symmetry BG KE= 2.605223395363D+01 + Symmetry AU KE= 2.599086499616D+01 + Symmetry BU KE= 2.634815766674D+02 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -68.781813 92.240482 + 2 (A2U)--O -68.781813 92.240755 + 3 (A1G)--O -6.131116 13.238228 + 4 (A2U)--O -6.131009 13.239327 + 5 (A1G)--O -4.237129 12.186003 + 6 (EU)--O -4.236955 12.192005 + 7 (EU)--O -4.236955 12.192005 + 8 (EG)--O -4.236875 12.192757 + 9 (EG)--O -4.236875 12.192757 + 10 (A2U)--O -4.236481 12.199699 + 11 (A1G)--O -0.758956 1.099685 + 12 (A2U)--O -0.680921 1.065575 + 13 (EU)--O -0.498515 0.803428 + 14 (EU)--O -0.498515 0.803428 + 15 (EG)--O -0.471247 0.833360 + 16 (EG)--O -0.471247 0.833360 + 17 (A1G)--O -0.404180 1.086117 + 18 (A1G)--V 0.039214 0.106770 + 19 (A2U)--V 0.041483 0.101919 + 20 (EU)--V 0.064640 0.099417 + 21 (EU)--V 0.064640 0.099417 + 22 (EG)--V 0.071642 0.089269 + 23 (EG)--V 0.071642 0.089269 + 24 (A1G)--V 0.074543 0.110325 + 25 (EG)--V 0.088999 0.131741 + 26 (EG)--V 0.088999 0.131741 + 27 (EU)--V 0.102259 0.221840 + 28 (EU)--V 0.102259 0.221840 + 29 (A2U)--V 0.102941 0.142438 + 30 (A2U)--V 0.140100 0.558588 + 31 (EU)--V 0.159060 0.471127 + 32 (EU)--V 0.159060 0.471127 + 33 (A1G)--V 0.165391 0.460566 + 34 (EG)--V 0.195444 0.407580 + 35 (EG)--V 0.195444 0.407580 + 36 (A2U)--V 0.216773 0.601047 + 37 (EU)--V 0.238245 0.360599 + 38 (EU)--V 0.238245 0.360599 + 39 (A1G)--V 0.246719 0.411557 + 40 (A2U)--V 0.289429 1.114321 + 41 (EG)--V 0.320649 0.557958 + 42 (EG)--V 0.320649 0.557958 + 43 (A1G)--V 0.345356 0.789891 + 44 (A2U)--V 0.357395 0.709561 + 45 (EU)--V 0.370083 0.718626 + 46 (EU)--V 0.370083 0.718626 + 47 (EG)--V 0.399534 0.611823 + 48 (EG)--V 0.399534 0.611823 + 49 (EG)--V 0.410085 0.549680 + 50 (EG)--V 0.410085 0.549680 + 51 (A1U)--V 0.422040 0.485624 + 52 (EU)--V 0.436241 0.636529 + 53 (EU)--V 0.436241 0.636529 + 54 (A1G)--V 0.467307 0.637479 + 55 (A2G)--V 0.467389 0.533007 + 56 (EG)--V 0.537463 0.801246 + 57 (EG)--V 0.537463 0.801246 + 58 (A2U)--V 0.543933 0.674928 + 59 (EU)--V 0.546809 0.732433 + 60 (EU)--V 0.546809 0.732433 + 61 (EG)--V 0.584741 0.682702 + 62 (EG)--V 0.584741 0.682702 + 63 (A2U)--V 0.591319 1.222197 + 64 (EU)--V 0.606442 0.689554 + 65 (EU)--V 0.606442 0.689554 + 66 (EU)--V 0.690755 1.079091 + 67 (EU)--V 0.690755 1.079091 + 68 (A1G)--V 0.694091 1.229169 + 69 (A1G)--V 0.702009 1.082810 + 70 (A2U)--V 0.717417 1.814279 + 71 (EG)--V 0.764037 1.677152 + 72 (EG)--V 0.764037 1.677152 + 73 (A1G)--V 0.790643 1.762033 + 74 (A1G)--V 0.809953 1.850877 + 75 (EU)--V 0.813041 1.432621 + 76 (EU)--V 0.813041 1.432621 + 77 (EG)--V 0.909348 1.259331 + 78 (EG)--V 0.909348 1.259331 + 79 (A2U)--V 0.964705 1.975837 + 80 (EG)--V 1.001487 1.946350 + 81 (EG)--V 1.001487 1.946350 + 82 (EU)--V 1.007514 2.013530 + 83 (EU)--V 1.007514 2.013530 + 84 (A2U)--V 1.192683 2.196532 + 85 (A2U)--V 1.278849 1.767510 + 86 (EG)--V 1.384945 2.160447 + 87 (EG)--V 1.384945 2.160447 + 88 (A1G)--V 1.398823 2.158805 + 89 (EU)--V 1.443935 2.222979 + 90 (EU)--V 1.443935 2.222979 + 91 (A1U)--V 1.772473 2.110798 + 92 (A2G)--V 1.806397 2.141490 + 93 (EG)--V 1.909750 2.261890 + 94 (EG)--V 1.909750 2.261890 + 95 (EU)--V 1.910543 2.245395 + 96 (EU)--V 1.910543 2.245395 + 97 (A2U)--V 2.008627 2.347271 + 98 (A1G)--V 2.022425 2.468703 + 99 (EG)--V 2.125976 2.519202 + 100 (EG)--V 2.125976 2.519202 + 101 (EU)--V 2.131025 2.476729 + 102 (EU)--V 2.131025 2.476729 + 103 (A1G)--V 2.177232 2.980830 + 104 (A2U)--V 2.228550 3.075477 + 105 (EG)--V 2.289776 3.111568 + 106 (EG)--V 2.289776 3.111568 + 107 (EU)--V 2.377136 3.337669 + 108 (EU)--V 2.377136 3.337669 + Total kinetic energy from orbitals= 5.812779407349D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Si(29) 0.00000 0.00000 0.00000 0.00000 + 2 Si(29) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + 6 H(1) 0.00000 0.00000 0.00000 0.00000 + 7 H(1) 0.00000 0.00000 0.00000 0.00000 + 8 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + 7 Atom 0.000000 0.000000 0.000000 + 8 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + 7 Atom 0.000000 0.000000 0.000000 + 8 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Si(29) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 Si(29) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 7 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 8 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 19:43:03 2019, MaxMem= 13421772800 cpu: 6.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\H6Si2\LOOS\04-Apr-201 + 9\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\Si\Si,1,2.3542 + 1744\H,1,1.48548901,2,110.49912192\H,1,1.48548901,2,110.49912192,3,120 + .,0\H,1,1.48548901,2,110.49912192,3,-120.,0\H,2,1.48548901,1,110.49912 + 192,3,180.,0\H,2,1.48548901,1,110.49912192,6,120.,0\H,2,1.48548901,1,1 + 10.49912192,6,-120.,0\\Version=ES64L-G09RevD.01\State=1-A1G\HF=-581.34 + 07215\MP2=-581.5646769\MP3=-581.608595\PUHF=-581.3407215\PMP2-0=-581.5 + 646769\MP4SDQ=-581.616422\CCSD=-581.6176833\CCSD(T)=-581.6246791\RMSD= + 3.822e-09\PG=D03D [C3(Si1.Si1),3SGD(H2)]\\@ + + + THE SECRET OF SUCCESS IN LIFE IS TO EAT WHAT YOU LIKE, AND LET THE FOOD + FIGHT IT OUT INSIDE YOU. -- FROM A FORTUNE COOKIE + Job cpu time: 0 days 2 hours 58 minutes 34.7 seconds. + File lengths (MBytes): RWF= 166 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 19:43:03 2019. diff --git a/G09/Large_core/Molecules/avdz/SiH2_1A1.out b/G09/Large_core/Molecules/avdz/SiH2_1A1.out new file mode 100644 index 0000000..ba503c9 --- /dev/null +++ b/G09/Large_core/Molecules/avdz/SiH2_1A1.out @@ -0,0 +1,1982 @@ + Entering Gaussian System, Link 0=g09 + Input=SiH2_1A1.inp + Output=SiH2_1A1.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-114176.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 114177. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 19:43:03 2019, MaxMem= 13421772800 cpu: 1.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Si + X 1 1. + H 1 R 2 A + H 1 R 2 A 3 180. 0 + Variables: + R 1.52562 + A 45.67373 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 28 1 1 + AtmWgt= 27.9769284 1.0078250 1.0078250 + NucSpn= 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 + AtZNuc= 14.0000000 1.0000000 1.0000000 + Leave Link 101 at Thu Apr 4 19:43:03 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + 2 1 0 1.091384 0.000000 1.066015 + 3 1 0 -1.091384 0.000000 1.066015 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 Si 0.000000 + 2 H 1.525617 0.000000 + 3 H 1.525617 2.182768 0.000000 + Stoichiometry H2Si + Framework group C2V[C2(Si),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.133252 + 2 1 0 0.000000 1.091384 -0.932763 + 3 1 0 0.000000 -1.091384 -0.932763 + --------------------------------------------------------------------- + Rotational constants (GHZ): 236.5318253 210.4974699 111.3782728 + Leave Link 202 at Thu Apr 4 19:43:04 2019, MaxMem= 13421772800 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 67 were deleted. + AO basis set (Overlap normalization): + Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.251809438826 + 0.7886000000D+05 0.2702091351D-03 + 0.1182000000D+05 0.2095396936D-02 + 0.2692000000D+04 0.1084122576D-01 + 0.7634000000D+03 0.4363783127D-01 + 0.2496000000D+03 0.1375247993D+00 + 0.9028000000D+02 0.3163244534D+00 + 0.3529000000D+02 0.4179629285D+00 + 0.1451000000D+02 0.2098882371D+00 + 0.4053000000D+01 0.1615411384D-01 + Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.251809438826 + 0.2692000000D+04 -0.6381459875D-04 + 0.7634000000D+03 -0.2017358541D-03 + 0.2496000000D+03 -0.3736158831D-02 + 0.9028000000D+02 -0.1629459583D-01 + 0.3529000000D+02 -0.8316291647D-01 + 0.1451000000D+02 -0.4542923975D-01 + 0.4053000000D+01 0.5166796286D+00 + 0.1482000000D+01 0.5842349871D+00 + Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.251809438826 + 0.2692000000D+04 -0.2564766326D-05 + 0.7634000000D+03 0.9059832756D-05 + 0.9028000000D+02 0.5287894452D-03 + 0.3529000000D+02 0.1972166806D-02 + 0.1451000000D+02 0.4312525404D-02 + 0.4053000000D+01 -0.6824649980D-01 + 0.1482000000D+01 -0.3481863201D+00 + 0.2517000000D+00 0.1169658641D+01 + Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.251809438826 + 0.9243000000D-01 0.1000000000D+01 + Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.251809438826 + 0.3320000000D-01 0.1000000000D+01 + Atom Si1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.251809438826 + 0.3159000000D+03 0.3948866915D-02 + 0.7442000000D+02 0.3004244620D-01 + 0.2348000000D+02 0.1279721966D+00 + 0.8488000000D+01 0.3227405721D+00 + 0.3217000000D+01 0.4587505918D+00 + 0.1229000000D+01 0.2686619932D+00 + Atom Si1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.251809438826 + 0.7442000000D+02 0.4294247736D-03 + 0.2348000000D+02 -0.1915009785D-02 + 0.8488000000D+01 0.1313176898D-02 + 0.3217000000D+01 -0.3749655624D-01 + 0.1229000000D+01 0.7285614267D-01 + 0.2964000000D+00 0.9672092266D+00 + Atom Si1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.251809438826 + 0.8768000000D-01 0.1000000000D+01 + Atom Si1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.251809438826 + 0.2500000000D-01 0.1000000000D+01 + Atom Si1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.251809438826 + 0.2750000000D+00 0.1000000000D+01 + Atom Si1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.251809438826 + 0.8230000000D-01 0.1000000000D+01 + Atom H2 Shell 12 S 3 bf 28 - 28 0.000000000000 2.062416893914 -1.762666071784 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 13 S 1 bf 29 - 29 0.000000000000 2.062416893914 -1.762666071784 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 14 S 1 bf 30 - 30 0.000000000000 2.062416893914 -1.762666071784 + 0.2974000000D-01 0.1000000000D+01 + Atom H2 Shell 15 P 1 bf 31 - 33 0.000000000000 2.062416893914 -1.762666071784 + 0.7270000000D+00 0.1000000000D+01 + Atom H2 Shell 16 P 1 bf 34 - 36 0.000000000000 2.062416893914 -1.762666071784 + 0.1410000000D+00 0.1000000000D+01 + Atom H3 Shell 17 S 3 bf 37 - 37 0.000000000000 -2.062416893914 -1.762666071784 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 18 S 1 bf 38 - 38 0.000000000000 -2.062416893914 -1.762666071784 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 19 S 1 bf 39 - 39 0.000000000000 -2.062416893914 -1.762666071784 + 0.2974000000D-01 0.1000000000D+01 + Atom H3 Shell 20 P 1 bf 40 - 42 0.000000000000 -2.062416893914 -1.762666071784 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 21 P 1 bf 43 - 45 0.000000000000 -2.062416893914 -1.762666071784 + 0.1410000000D+00 0.1000000000D+01 + There are 22 symmetry adapted cartesian basis functions of A1 symmetry. + There are 4 symmetry adapted cartesian basis functions of A2 symmetry. + There are 8 symmetry adapted cartesian basis functions of B1 symmetry. + There are 13 symmetry adapted cartesian basis functions of B2 symmetry. + There are 20 symmetry adapted basis functions of A1 symmetry. + There are 4 symmetry adapted basis functions of A2 symmetry. + There are 8 symmetry adapted basis functions of B1 symmetry. + There are 13 symmetry adapted basis functions of B2 symmetry. + 45 basis functions, 103 primitive gaussians, 47 cartesian basis functions + 8 alpha electrons 8 beta electrons + nuclear repulsion energy 9.9545476203 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 19:43:04 2019, MaxMem= 13421772800 cpu: 0.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 45 RedAO= T EigKep= 2.07D-03 NBF= 20 4 8 13 + NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 8 13 + Leave Link 302 at Thu Apr 4 19:43:04 2019, MaxMem= 13421772800 cpu: 3.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 19:43:04 2019, MaxMem= 13421772800 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.50D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -289.739741865101 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) + Virtual (B1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A2) + (B1) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) + (B1) (A1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (A1) + (B2) (B2) (A2) (B1) (A1) (B2) (A1) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Thu Apr 4 19:43:04 2019, MaxMem= 13421772800 cpu: 3.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1419662. + IVT= 26779 IEndB= 26779 NGot= 13421772800 MDV= 13421457157 + LenX= 13421457157 LenY= 13421454507 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1035 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -290.003243646827 + DIIS: error= 2.41D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -290.003243646827 IErMin= 1 ErrMin= 2.41D-02 + ErrMax= 2.41D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-02 BMatP= 2.64D-02 + IDIUse=3 WtCom= 7.59D-01 WtEn= 2.41D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.357 Goal= None Shift= 0.000 + GapD= 0.357 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=5.50D-03 MaxDP=5.30D-02 OVMax= 4.10D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -290.010717437132 Delta-E= -0.007473790304 Rises=F Damp=T + DIIS: error= 1.21D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -290.010717437132 IErMin= 2 ErrMin= 1.21D-02 + ErrMax= 1.21D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.11D-03 BMatP= 2.64D-02 + IDIUse=3 WtCom= 8.79D-01 WtEn= 1.21D-01 + Coeff-Com: -0.106D+01 0.206D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.933D+00 0.193D+01 + Gap= 0.335 Goal= None Shift= 0.000 + RMSDP=3.63D-03 MaxDP=4.22D-02 DE=-7.47D-03 OVMax= 7.01D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -290.019094529818 Delta-E= -0.008377092686 Rises=F Damp=F + DIIS: error= 6.40D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -290.019094529818 IErMin= 3 ErrMin= 6.40D-04 + ErrMax= 6.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-05 BMatP= 7.11D-03 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.40D-03 + Coeff-Com: 0.266D+00-0.539D+00 0.127D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.264D+00-0.535D+00 0.127D+01 + Gap= 0.335 Goal= None Shift= 0.000 + RMSDP=4.83D-04 MaxDP=1.06D-02 DE=-8.38D-03 OVMax= 3.60D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -290.019132368161 Delta-E= -0.000037838344 Rises=F Damp=F + DIIS: error= 1.55D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -290.019132368161 IErMin= 4 ErrMin= 1.55D-04 + ErrMax= 1.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-07 BMatP= 1.27D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.55D-03 + Coeff-Com: -0.244D-01 0.525D-01-0.260D+00 0.123D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.244D-01 0.524D-01-0.259D+00 0.123D+01 + Gap= 0.335 Goal= None Shift= 0.000 + RMSDP=7.52D-05 MaxDP=1.61D-03 DE=-3.78D-05 OVMax= 9.12D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -290.019134061622 Delta-E= -0.000001693461 Rises=F Damp=F + DIIS: error= 3.15D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -290.019134061622 IErMin= 5 ErrMin= 3.15D-05 + ErrMax= 3.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-08 BMatP= 3.69D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.388D-02 0.680D-02 0.171D-01-0.310D+00 0.129D+01 + Coeff: -0.388D-02 0.680D-02 0.171D-01-0.310D+00 0.129D+01 + Gap= 0.335 Goal= None Shift= 0.000 + RMSDP=1.01D-05 MaxDP=9.02D-05 DE=-1.69D-06 OVMax= 2.40D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -290.019134146066 Delta-E= -0.000000084443 Rises=F Damp=F + DIIS: error= 3.81D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -290.019134146066 IErMin= 6 ErrMin= 3.81D-06 + ErrMax= 3.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-10 BMatP= 1.66D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.126D-02-0.239D-02 0.217D-02 0.431D-01-0.338D+00 0.129D+01 + Coeff: 0.126D-02-0.239D-02 0.217D-02 0.431D-01-0.338D+00 0.129D+01 + Gap= 0.335 Goal= None Shift= 0.000 + RMSDP=3.10D-06 MaxDP=3.43D-05 DE=-8.44D-08 OVMax= 3.76D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -290.019134148101 Delta-E= -0.000000002035 Rises=F Damp=F + DIIS: error= 2.77D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -290.019134148101 IErMin= 7 ErrMin= 2.77D-07 + ErrMax= 2.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-12 BMatP= 4.50D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.145D-03 0.284D-03-0.699D-03-0.980D-03 0.290D-01-0.194D+00 + Coeff-Com: 0.117D+01 + Coeff: -0.145D-03 0.284D-03-0.699D-03-0.980D-03 0.290D-01-0.194D+00 + Coeff: 0.117D+01 + Gap= 0.335 Goal= None Shift= 0.000 + RMSDP=2.77D-07 MaxDP=3.42D-06 DE=-2.04D-09 OVMax= 2.66D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -290.019134148113 Delta-E= -0.000000000012 Rises=F Damp=F + DIIS: error= 2.18D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -290.019134148113 IErMin= 8 ErrMin= 2.18D-08 + ErrMax= 2.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-14 BMatP= 3.37D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.154D-04-0.300D-04 0.875D-04 0.112D-03-0.439D-02 0.321D-01 + Coeff-Com: -0.235D+00 0.121D+01 + Coeff: 0.154D-04-0.300D-04 0.875D-04 0.112D-03-0.439D-02 0.321D-01 + Coeff: -0.235D+00 0.121D+01 + Gap= 0.335 Goal= None Shift= 0.000 + RMSDP=3.09D-08 MaxDP=5.66D-07 DE=-1.21D-11 OVMax= 2.25D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -290.019134148113 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 3.84D-09 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 8 EnMin= -290.019134148113 IErMin= 9 ErrMin= 3.84D-09 + ErrMax= 3.84D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-16 BMatP= 2.65D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.822D-06 0.160D-05-0.767D-05-0.224D-05 0.432D-03-0.343D-02 + Coeff-Com: 0.287D-01-0.233D+00 0.121D+01 + Coeff: -0.822D-06 0.160D-05-0.767D-05-0.224D-05 0.432D-03-0.343D-02 + Coeff: 0.287D-01-0.233D+00 0.121D+01 + Gap= 0.335 Goal= None Shift= 0.000 + RMSDP=2.82D-09 MaxDP=2.71D-08 DE= 1.14D-13 OVMax= 3.35D-08 + + SCF Done: E(ROHF) = -290.019134148 A.U. after 9 cycles + NFock= 9 Conv=0.28D-08 -V/T= 2.0003 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 2.899409017575D+02 PE=-7.114953505645D+02 EE= 1.215807670386D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Thu Apr 4 19:43:04 2019, MaxMem= 13421772800 cpu: 8.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.50D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.35D-04 + Largest core mixing into a valence orbital is 9.60D-05 + Largest valence mixing into a core orbital is 2.35D-04 + Largest core mixing into a valence orbital is 9.60D-05 + Range of M.O.s used for correlation: 6 45 + NBasis= 45 NAE= 8 NBE= 8 NFC= 5 NFV= 0 + NROrb= 40 NOA= 3 NOB= 3 NVA= 37 NVB= 37 + + **** Warning!!: The largest alpha MO coefficient is 0.10447118D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.10447118D+02 + + Singles contribution to E2= -0.4006737162D-16 + Leave Link 801 at Thu Apr 4 19:43:05 2019, MaxMem= 13421772800 cpu: 5.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 3 LenV= 13421555785 + LASXX= 23836 LTotXX= 23836 LenRXX= 50275 + LTotAB= 26439 MaxLAS= 100800 LenRXY= 0 + NonZer= 74111 LenScr= 720896 LnRSAI= 100800 + LnScr1= 720896 LExtra= 0 Total= 1592867 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 3 LenV= 13421555785 + LASXX= 23836 LTotXX= 23836 LenRXX= 46180 + LTotAB= 22344 MaxLAS= 100800 LenRXY= 0 + NonZer= 70016 LenScr= 720896 LnRSAI= 100800 + LnScr1= 720896 LExtra= 0 Total= 1588772 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.2940708701D-02 E2= -0.4965579357D-02 + alpha-beta T2 = 0.4486486735D-01 E2= -0.8285251424D-01 + beta-beta T2 = 0.2940708701D-02 E2= -0.4965579357D-02 + ANorm= 0.1025059162D+01 + E2 = -0.9278367295D-01 EUMP2 = -0.29011191782106D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.29001913415D+03 E(PMP2)= -0.29011191782D+03 + Leave Link 804 at Thu Apr 4 19:43:05 2019, MaxMem= 13421772800 cpu: 3.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1360839. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1035 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + MP4(R+Q)= 0.24273365D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.3367300D-02 conv= 1.00D-05. + RLE energy= -0.0906524583 + E3= -0.22092046D-01 EROMP3= -0.29013400987D+03 + E4(SDQ)= -0.51217496D-02 ROMP4(SDQ)= -0.29013913162D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.90602354E-01 E(Corr)= -290.10973650 + NORM(A)= 0.10237133D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 2.0932542D-01 conv= 1.00D-05. + RLE energy= -0.0948700962 + DE(Corr)= -0.11224013 E(CORR)= -290.13137427 Delta=-2.16D-02 + NORM(A)= 0.10262021D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.8222764D-01 conv= 1.00D-05. + RLE energy= -0.1028636416 + DE(Corr)= -0.11341644 E(CORR)= -290.13255059 Delta=-1.18D-03 + NORM(A)= 0.10320292D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.2927065D-01 conv= 1.00D-05. + RLE energy= -0.1184448894 + DE(Corr)= -0.11592640 E(CORR)= -290.13506055 Delta=-2.51D-03 + NORM(A)= 0.10467091D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 2.3823971D-02 conv= 1.00D-05. + RLE energy= -0.1245383748 + DE(Corr)= -0.12080892 E(CORR)= -290.13994307 Delta=-4.88D-03 + NORM(A)= 0.10536812D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.8620175D-02 conv= 1.00D-05. + RLE energy= -0.1217598892 + DE(Corr)= -0.12264255 E(CORR)= -290.14177670 Delta=-1.83D-03 + NORM(A)= 0.10505935D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.1456991D-03 conv= 1.00D-05. + RLE energy= -0.1218634991 + DE(Corr)= -0.12181516 E(CORR)= -290.14094931 Delta= 8.27D-04 + NORM(A)= 0.10507975D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 4.0667347D-04 conv= 1.00D-05. + RLE energy= -0.1218591024 + DE(Corr)= -0.12185662 E(CORR)= -290.14099077 Delta=-4.15D-05 + NORM(A)= 0.10507955D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.3122912D-04 conv= 1.00D-05. + RLE energy= -0.1218520833 + DE(Corr)= -0.12185445 E(CORR)= -290.14098860 Delta= 2.17D-06 + NORM(A)= 0.10507854D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 4.2463648D-05 conv= 1.00D-05. + RLE energy= -0.1218518474 + DE(Corr)= -0.12185201 E(CORR)= -290.14098616 Delta= 2.44D-06 + NORM(A)= 0.10507848D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.6993518D-05 conv= 1.00D-05. + RLE energy= -0.1218519478 + DE(Corr)= -0.12185184 E(CORR)= -290.14098599 Delta= 1.66D-07 + NORM(A)= 0.10507853D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 3.8584621D-06 conv= 1.00D-05. + RLE energy= -0.1218519392 + DE(Corr)= -0.12185193 E(CORR)= -290.14098608 Delta=-8.78D-08 + NORM(A)= 0.10507854D+01 + CI/CC converged in 12 iterations to DelEn=-8.78D-08 Conv= 1.00D-07 ErrA1= 3.86D-06 Conv= 1.00D-05 + Largest amplitude= 8.39D-02 + Time for triples= 681.29 seconds. + T4(CCSD)= -0.27748505D-02 + T5(CCSD)= 0.55063244D-04 + CCSD(T)= -0.29014370586D+03 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 19:43:40 2019, MaxMem= 13421772800 cpu: 806.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) + Virtual (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) + (A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) + (B1) (A1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (A1) + (B2) (B2) (A2) (B1) (A1) (B2) (A1) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -68.80971 -6.15298 -4.25667 -4.25436 -4.25331 + Alpha occ. eigenvalues -- -0.67556 -0.45494 -0.33893 + Alpha virt. eigenvalues -- -0.00357 0.04327 0.06214 0.07245 0.09055 + Alpha virt. eigenvalues -- 0.09305 0.14612 0.18095 0.20434 0.21451 + Alpha virt. eigenvalues -- 0.21521 0.21707 0.35415 0.35879 0.37014 + Alpha virt. eigenvalues -- 0.38984 0.45209 0.46291 0.46907 0.50235 + Alpha virt. eigenvalues -- 0.55558 0.62964 0.64880 0.70474 0.70862 + Alpha virt. eigenvalues -- 0.71372 0.74870 0.91660 0.97935 1.12555 + Alpha virt. eigenvalues -- 1.29404 1.82814 1.90221 1.95093 2.01934 + Alpha virt. eigenvalues -- 2.19956 2.23718 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (B1)--O (B2)--O (A1)--O + Eigenvalues -- -68.80971 -6.15298 -4.25667 -4.25436 -4.25331 + 1 1 Si 1S 1.00085 -0.26469 0.00000 0.00000 -0.00185 + 2 2S -0.00311 1.03340 0.00000 0.00000 0.00719 + 3 3S 0.00077 0.03504 0.00000 0.00000 -0.00154 + 4 4S -0.00094 -0.02305 0.00000 0.00000 -0.01068 + 5 5S 0.00070 0.01971 0.00000 0.00000 -0.00017 + 6 6PX 0.00000 0.00000 0.99380 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.99440 0.00000 + 8 6PZ -0.00006 -0.00626 0.00000 0.00000 0.99474 + 9 7PX 0.00000 0.00000 0.02179 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.02009 0.00000 + 11 7PZ -0.00002 -0.00187 0.00000 0.00000 0.01854 + 12 8PX 0.00000 0.00000 -0.00497 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00212 0.00000 + 14 8PZ 0.00014 0.00205 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0.00000 0.00000 0.00000 0.00000 + 32 4PY 0.00001 0.00000 0.00017 0.00000 0.00026 + 33 4PZ 0.00000 0.00002 -0.00005 0.00000 0.00039 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PY 0.00002 0.00001 0.00002 0.00000 -0.00002 + 36 5PZ 0.00000 -0.00012 -0.00019 0.00000 0.00002 + 37 3 H 1S -0.00111 0.00036 0.00166 0.00000 0.02608 + 38 2S -0.00139 0.00139 0.00054 0.00000 0.00726 + 39 3S -0.00018 -0.00001 0.00000 0.00000 0.00007 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY 0.00001 0.00000 0.00017 0.00000 0.00026 + 42 4PZ 0.00000 0.00002 -0.00005 0.00000 0.00039 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY 0.00002 0.00001 0.00002 0.00000 -0.00002 + 45 5PZ 0.00000 -0.00012 -0.00019 0.00000 0.00002 + 21 22 23 24 25 + 21 10D+2 0.00387 + 22 10D-2 0.00000 0.00000 + 23 11D 0 0.00000 0.00000 0.00056 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00132 + 26 11D+2 0.00044 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.00470 0.00000 0.00073 0.00000 0.00498 + 29 2S 0.00144 0.00000 0.00048 0.00000 0.00287 + 30 3S 0.00001 0.00000 0.00001 0.00000 0.00007 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PY -0.00004 0.00000 0.00005 0.00000 -0.00002 + 33 4PZ 0.00011 0.00000 -0.00003 0.00000 -0.00004 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PY -0.00002 0.00000 0.00001 0.00000 -0.00002 + 36 5PZ 0.00011 0.00000 -0.00017 0.00000 0.00002 + 37 3 H 1S 0.00470 0.00000 0.00073 0.00000 0.00498 + 38 2S 0.00144 0.00000 0.00048 0.00000 0.00287 + 39 3S 0.00001 0.00000 0.00001 0.00000 0.00007 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY -0.00004 0.00000 0.00005 0.00000 -0.00002 + 42 4PZ 0.00011 0.00000 -0.00003 0.00000 -0.00004 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY -0.00002 0.00000 0.00001 0.00000 -0.00002 + 45 5PZ 0.00011 0.00000 -0.00017 0.00000 0.00002 + 26 27 28 29 30 + 26 11D+2 0.00021 + 27 11D-2 0.00000 0.00000 + 28 2 H 1S 0.00065 0.00000 0.35182 + 29 2S 0.00051 0.00000 0.13551 0.12096 + 30 3S 0.00001 0.00000 0.00715 0.00907 0.00171 + 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 4PY -0.00002 0.00000 0.00000 0.00000 0.00000 + 33 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 5PY -0.00001 0.00000 0.00000 0.00000 0.00000 + 36 5PZ 0.00002 0.00000 0.00000 0.00000 0.00000 + 37 3 H 1S 0.00065 0.00000 -0.00047 -0.00295 -0.00054 + 38 2S 0.00051 0.00000 -0.00295 -0.00235 -0.00118 + 39 3S 0.00001 0.00000 -0.00054 -0.00118 -0.00010 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY -0.00002 0.00000 0.00007 0.00013 0.00001 + 42 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY -0.00001 0.00000 -0.00028 -0.00012 -0.00002 + 45 5PZ 0.00002 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 4PX 0.00000 + 32 4PY 0.00000 0.00059 + 33 4PZ 0.00000 0.00000 0.00071 + 34 5PX 0.00000 0.00000 0.00000 0.00000 + 35 5PY 0.00000 0.00001 0.00000 0.00000 0.00004 + 36 5PZ 0.00000 0.00000 0.00002 0.00000 0.00000 + 37 3 H 1S 0.00000 0.00007 0.00000 0.00000 -0.00028 + 38 2S 0.00000 0.00013 0.00000 0.00000 -0.00012 + 39 3S 0.00000 0.00001 0.00000 0.00000 -0.00002 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY 0.00000 0.00001 0.00000 0.00000 -0.00001 + 42 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY 0.00000 -0.00001 0.00000 0.00000 0.00000 + 45 5PZ 0.00000 0.00000 0.00001 0.00000 0.00000 + 36 37 38 39 40 + 36 5PZ 0.00028 + 37 3 H 1S 0.00000 0.35182 + 38 2S 0.00000 0.13551 0.12096 + 39 3S 0.00000 0.00715 0.00907 0.00171 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 4PZ 0.00001 0.00000 0.00000 0.00000 0.00000 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 5PZ 0.00008 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 4PY 0.00059 + 42 4PZ 0.00000 0.00071 + 43 5PX 0.00000 0.00000 0.00000 + 44 5PY 0.00001 0.00000 0.00000 0.00004 + 45 5PZ 0.00000 0.00002 0.00000 0.00000 0.00028 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Si 1S 2.00007 1.00003 1.00003 0.00000 + 2 2S 2.00381 1.00190 1.00190 0.00000 + 3 3S 0.92167 0.46084 0.46084 0.00000 + 4 4S 0.80997 0.40498 0.40498 0.00000 + 5 5S -0.02478 -0.01239 -0.01239 0.00000 + 6 6PX 1.98727 0.99363 0.99363 0.00000 + 7 6PY 1.99215 0.99608 0.99608 0.00000 + 8 6PZ 1.99361 0.99681 0.99681 0.00000 + 9 7PX 0.01354 0.00677 0.00677 0.00000 + 10 7PY 0.47020 0.23510 0.23510 0.00000 + 11 7PZ 0.62838 0.31419 0.31419 0.00000 + 12 8PX -0.00089 -0.00045 -0.00045 0.00000 + 13 8PY 0.31685 0.15842 0.15842 0.00000 + 14 8PZ 0.55774 0.27887 0.27887 0.00000 + 15 9PX 0.00006 0.00003 0.00003 0.00000 + 16 9PY -0.00998 -0.00499 -0.00499 0.00000 + 17 9PZ 0.01646 0.00823 0.00823 0.00000 + 18 10D 0 0.00684 0.00342 0.00342 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.09424 0.04712 0.04712 0.00000 + 21 10D+2 0.01694 0.00847 0.00847 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00329 0.00165 0.00165 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.02004 0.01002 0.01002 0.00000 + 26 11D+2 0.00297 0.00149 0.00149 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.71794 0.35897 0.35897 0.00000 + 29 2S 0.34753 0.17377 0.17377 0.00000 + 30 3S 0.02260 0.01130 0.01130 0.00000 + 31 4PX 0.00000 0.00000 0.00000 0.00000 + 32 4PY 0.00530 0.00265 0.00265 0.00000 + 33 4PZ 0.00641 0.00321 0.00321 0.00000 + 34 5PX 0.00002 0.00001 0.00001 0.00000 + 35 5PY -0.00221 -0.00111 -0.00111 0.00000 + 36 5PZ -0.00781 -0.00391 -0.00391 0.00000 + 37 3 H 1S 0.71794 0.35897 0.35897 0.00000 + 38 2S 0.34753 0.17377 0.17377 0.00000 + 39 3S 0.02260 0.01130 0.01130 0.00000 + 40 4PX 0.00000 0.00000 0.00000 0.00000 + 41 4PY 0.00530 0.00265 0.00265 0.00000 + 42 4PZ 0.00641 0.00321 0.00321 0.00000 + 43 5PX 0.00002 0.00001 0.00001 0.00000 + 44 5PY -0.00221 -0.00111 -0.00111 0.00000 + 45 5PZ -0.00781 -0.00391 -0.00391 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 Si 13.174954 0.322749 0.322749 + 2 H 0.322749 0.779613 -0.012589 + 3 H 0.322749 -0.012589 0.779613 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 Si 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Si 0.179547 0.000000 + 2 H -0.089774 0.000000 + 3 H -0.089774 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Si 0.000000 0.000000 + Electronic spatial extent (au): = 51.0634 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -0.2846 Tot= 0.2846 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -12.3915 YY= -16.4752 ZZ= -18.8209 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 3.5043 YY= -0.5794 ZZ= -2.9250 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -1.8871 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.6997 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 1.1612 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -17.3047 YYYY= -44.1803 ZZZZ= -52.7902 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -10.2016 XXZZ= -11.7671 YYZZ= -16.1369 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 9.954547620303D+00 E-N=-7.114953505288D+02 KE= 2.899409017575D+02 + Symmetry A1 KE= 2.395902823522D+02 + Symmetry A2 KE= 1.141579919910D-34 + Symmetry B1 KE= 2.436776929601D+01 + Symmetry B2 KE= 2.598285010925D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -68.809711 92.242445 + 2 (A1)--O -6.152981 13.249863 + 3 (B1)--O -4.256666 12.183885 + 4 (B2)--O -4.254359 12.197384 + 5 (A1)--O -4.253311 12.205681 + 6 (A1)--O -0.675560 1.082569 + 7 (B2)--O -0.454938 0.794042 + 8 (A1)--O -0.338932 1.014583 + 9 (B1)--V -0.003571 0.477182 + 10 (A1)--V 0.043266 0.108410 + 11 (B2)--V 0.062143 0.088765 + 12 (A1)--V 0.072453 0.114525 + 13 (B2)--V 0.090548 0.154430 + 14 (B1)--V 0.093050 0.376112 + 15 (A1)--V 0.146125 0.275378 + 16 (B2)--V 0.180950 0.547043 + 17 (A1)--V 0.204339 0.526817 + 18 (A1)--V 0.214514 0.313058 + 19 (A2)--V 0.215211 0.294464 + 20 (B1)--V 0.217073 0.294924 + 21 (A1)--V 0.354153 0.656224 + 22 (B2)--V 0.358788 0.436861 + 23 (A1)--V 0.370140 0.625261 + 24 (B2)--V 0.389842 0.738074 + 25 (A2)--V 0.452086 0.524521 + 26 (A1)--V 0.462911 0.580335 + 27 (B1)--V 0.469068 0.556724 + 28 (B2)--V 0.502345 0.569772 + 29 (B1)--V 0.555579 2.035627 + 30 (A1)--V 0.629639 1.514548 + 31 (B2)--V 0.648800 1.534407 + 32 (A2)--V 0.704737 1.108254 + 33 (A1)--V 0.708616 1.537821 + 34 (B1)--V 0.713718 1.110603 + 35 (A1)--V 0.748702 1.250934 + 36 (A1)--V 0.916600 1.980214 + 37 (B2)--V 0.979351 1.887074 + 38 (A1)--V 1.125552 1.812882 + 39 (B2)--V 1.294040 2.029244 + 40 (B2)--V 1.828141 2.158138 + 41 (A2)--V 1.902214 2.232150 + 42 (B1)--V 1.950929 2.300983 + 43 (A1)--V 2.019344 2.411759 + 44 (B2)--V 2.199556 2.953573 + 45 (A1)--V 2.237183 3.034508 + Total kinetic energy from orbitals= 2.899409017575D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Si(29) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Si(29) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 19:43:40 2019, MaxMem= 13421772800 cpu: 4.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\H2Si1\LOOS\04-Apr-201 + 9\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\Si\X,1,1.\H,1, + 1.52561661,2,45.67372696\H,1,1.52561661,2,45.67372696,3,180.,0\\Versio + n=ES64L-G09RevD.01\State=1-A1\HF=-290.0191341\MP2=-290.1119178\MP3=-29 + 0.1340099\PUHF=-290.0191341\PMP2-0=-290.1119178\MP4SDQ=-290.1391316\CC + SD=-290.1409861\CCSD(T)=-290.1437059\RMSD=2.818e-09\PG=C02V [C2(Si1),S + GV(H2)]\\@ + + + AN OPTIMIST IS A GUY + THAT HAS NEVER HAD + MUCH EXPERIENCE + (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS) + Job cpu time: 0 days 0 hours 14 minutes 5.9 seconds. + File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 19:43:40 2019. diff --git a/G09/Large_core/Molecules/avdz/SiH2_3B1.out b/G09/Large_core/Molecules/avdz/SiH2_3B1.out new file mode 100644 index 0000000..a7715af --- /dev/null +++ b/G09/Large_core/Molecules/avdz/SiH2_3B1.out @@ -0,0 +1,2053 @@ + Entering Gaussian System, Link 0=g09 + Input=SiH2_3B1.inp + Output=SiH2_3B1.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-114477.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 114478. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 19:43:40 2019, MaxMem= 13421772800 cpu: 2.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + Si + X 1 1. + H 1 R 2 A + H 1 R 2 A 3 180. 0 + Variables: + R 1.48656 + A 59.20731 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 28 1 1 + AtmWgt= 27.9769284 1.0078250 1.0078250 + NucSpn= 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 + AtZNuc= 14.0000000 1.0000000 1.0000000 + Leave Link 101 at Thu Apr 4 19:43:40 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + 2 1 0 1.276995 0.000000 0.761021 + 3 1 0 -1.276995 0.000000 0.761021 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 Si 0.000000 + 2 H 1.486563 0.000000 + 3 H 1.486563 2.553990 0.000000 + Stoichiometry H2Si(3) + Framework group C2V[C2(Si),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.095128 + 2 1 0 0.000000 1.276995 -0.665893 + 3 1 0 0.000000 -1.276995 -0.665893 + --------------------------------------------------------------------- + Rotational constants (GHZ): 464.1116460 153.7530245 115.4922311 + Leave Link 202 at Thu Apr 4 19:43:41 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 67 were deleted. + AO basis set (Overlap normalization): + Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.179765175726 + 0.7886000000D+05 0.2702091351D-03 + 0.1182000000D+05 0.2095396936D-02 + 0.2692000000D+04 0.1084122576D-01 + 0.7634000000D+03 0.4363783127D-01 + 0.2496000000D+03 0.1375247993D+00 + 0.9028000000D+02 0.3163244534D+00 + 0.3529000000D+02 0.4179629285D+00 + 0.1451000000D+02 0.2098882371D+00 + 0.4053000000D+01 0.1615411384D-01 + Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.179765175726 + 0.2692000000D+04 -0.6381459875D-04 + 0.7634000000D+03 -0.2017358541D-03 + 0.2496000000D+03 -0.3736158831D-02 + 0.9028000000D+02 -0.1629459583D-01 + 0.3529000000D+02 -0.8316291647D-01 + 0.1451000000D+02 -0.4542923975D-01 + 0.4053000000D+01 0.5166796286D+00 + 0.1482000000D+01 0.5842349871D+00 + Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.179765175726 + 0.2692000000D+04 -0.2564766326D-05 + 0.7634000000D+03 0.9059832756D-05 + 0.9028000000D+02 0.5287894452D-03 + 0.3529000000D+02 0.1972166806D-02 + 0.1451000000D+02 0.4312525404D-02 + 0.4053000000D+01 -0.6824649980D-01 + 0.1482000000D+01 -0.3481863201D+00 + 0.2517000000D+00 0.1169658641D+01 + Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.179765175726 + 0.9243000000D-01 0.1000000000D+01 + Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.179765175726 + 0.3320000000D-01 0.1000000000D+01 + Atom Si1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.179765175726 + 0.3159000000D+03 0.3948866915D-02 + 0.7442000000D+02 0.3004244620D-01 + 0.2348000000D+02 0.1279721966D+00 + 0.8488000000D+01 0.3227405721D+00 + 0.3217000000D+01 0.4587505918D+00 + 0.1229000000D+01 0.2686619932D+00 + Atom Si1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.179765175726 + 0.7442000000D+02 0.4294247736D-03 + 0.2348000000D+02 -0.1915009785D-02 + 0.8488000000D+01 0.1313176898D-02 + 0.3217000000D+01 -0.3749655624D-01 + 0.1229000000D+01 0.7285614267D-01 + 0.2964000000D+00 0.9672092266D+00 + Atom Si1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.179765175726 + 0.8768000000D-01 0.1000000000D+01 + Atom Si1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.179765175726 + 0.2500000000D-01 0.1000000000D+01 + Atom Si1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.179765175726 + 0.2750000000D+00 0.1000000000D+01 + Atom Si1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.179765175726 + 0.8230000000D-01 0.1000000000D+01 + Atom H2 Shell 12 S 3 bf 28 - 28 0.000000000000 2.413170811704 -1.258356230081 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 13 S 1 bf 29 - 29 0.000000000000 2.413170811704 -1.258356230081 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 14 S 1 bf 30 - 30 0.000000000000 2.413170811704 -1.258356230081 + 0.2974000000D-01 0.1000000000D+01 + Atom H2 Shell 15 P 1 bf 31 - 33 0.000000000000 2.413170811704 -1.258356230081 + 0.7270000000D+00 0.1000000000D+01 + Atom H2 Shell 16 P 1 bf 34 - 36 0.000000000000 2.413170811704 -1.258356230081 + 0.1410000000D+00 0.1000000000D+01 + Atom H3 Shell 17 S 3 bf 37 - 37 0.000000000000 -2.413170811704 -1.258356230081 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 18 S 1 bf 38 - 38 0.000000000000 -2.413170811704 -1.258356230081 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 19 S 1 bf 39 - 39 0.000000000000 -2.413170811704 -1.258356230081 + 0.2974000000D-01 0.1000000000D+01 + Atom H3 Shell 20 P 1 bf 40 - 42 0.000000000000 -2.413170811704 -1.258356230081 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 21 P 1 bf 43 - 45 0.000000000000 -2.413170811704 -1.258356230081 + 0.1410000000D+00 0.1000000000D+01 + There are 22 symmetry adapted cartesian basis functions of A1 symmetry. + There are 4 symmetry adapted cartesian basis functions of A2 symmetry. + There are 8 symmetry adapted cartesian basis functions of B1 symmetry. + There are 13 symmetry adapted cartesian basis functions of B2 symmetry. + There are 20 symmetry adapted basis functions of A1 symmetry. + There are 4 symmetry adapted basis functions of A2 symmetry. + There are 8 symmetry adapted basis functions of B1 symmetry. + There are 13 symmetry adapted basis functions of B2 symmetry. + 45 basis functions, 103 primitive gaussians, 47 cartesian basis functions + 9 alpha electrons 7 beta electrons + nuclear repulsion energy 10.1744581641 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 19:43:41 2019, MaxMem= 13421772800 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 45 RedAO= T EigKep= 2.05D-03 NBF= 20 4 8 13 + NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 8 13 + Leave Link 302 at Thu Apr 4 19:43:41 2019, MaxMem= 13421772800 cpu: 3.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 19:43:41 2019, MaxMem= 13421772800 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.50D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -289.666178777826 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) + (B1) (A1) (B2) (A1) (B2) (B2) (A2) (B1) (B1) (A1) + (A1) (B2) (A2) (B1) (A1) (A1) (A1) (B2) (A1) (B2) + (B2) (B1) (A2) (A1) (A1) (B2) + The electronic state of the initial guess is 3-B1. + Leave Link 401 at Thu Apr 4 19:43:41 2019, MaxMem= 13421772800 cpu: 3.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1419634. + IVT= 26779 IEndB= 26779 NGot= 13421772800 MDV= 13421457157 + LenX= 13421457157 LenY= 13421454507 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1035 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -289.987607620349 + DIIS: error= 2.76D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -289.987607620349 IErMin= 1 ErrMin= 2.76D-02 + ErrMax= 2.76D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-02 BMatP= 2.83D-02 + IDIUse=3 WtCom= 7.24D-01 WtEn= 2.76D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.155 Goal= None Shift= 0.000 + GapD= 0.155 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=6.37D-03 MaxDP=7.91D-02 OVMax= 9.49D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -289.996606169312 Delta-E= -0.008998548964 Rises=F Damp=T + DIIS: error= 1.37D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -289.996606169312 IErMin= 2 ErrMin= 1.37D-02 + ErrMax= 1.37D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-03 BMatP= 2.83D-02 + IDIUse=3 WtCom= 8.63D-01 WtEn= 1.37D-01 + Coeff-Com: -0.828D+00 0.183D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.715D+00 0.171D+01 + Gap= 0.109 Goal= None Shift= 0.000 + RMSDP=4.60D-03 MaxDP=6.24D-02 DE=-9.00D-03 OVMax= 9.20D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -290.005900322912 Delta-E= -0.009294153600 Rises=F Damp=F + DIIS: error= 9.49D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -290.005900322912 IErMin= 3 ErrMin= 9.49D-03 + ErrMax= 9.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-03 BMatP= 6.73D-03 + IDIUse=3 WtCom= 9.05D-01 WtEn= 9.49D-02 + Coeff-Com: -0.540D+00 0.104D+01 0.498D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.488D+00 0.943D+00 0.545D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=3.04D-03 MaxDP=7.41D-02 DE=-9.29D-03 OVMax= 6.24D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -290.009698832110 Delta-E= -0.003798509198 Rises=F Damp=F + DIIS: error= 4.71D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -290.009698832110 IErMin= 4 ErrMin= 4.71D-03 + ErrMax= 4.71D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-04 BMatP= 1.70D-03 + IDIUse=3 WtCom= 9.53D-01 WtEn= 4.71D-02 + Coeff-Com: -0.370D+00 0.706D+00 0.175D+00 0.489D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.353D+00 0.673D+00 0.167D+00 0.513D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=5.01D-04 MaxDP=1.30D-02 DE=-3.80D-03 OVMax= 9.13D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -290.010013458477 Delta-E= -0.000314626367 Rises=F Damp=F + DIIS: error= 3.66D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -290.010013458477 IErMin= 5 ErrMin= 3.66D-03 + ErrMax= 3.66D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-04 BMatP= 2.72D-04 + IDIUse=3 WtCom= 9.63D-01 WtEn= 3.66D-02 + Coeff-Com: 0.185D-01-0.386D-01-0.403D+00-0.101D+01 0.244D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.178D-01-0.372D-01-0.388D+00-0.977D+00 0.238D+01 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.56D-03 MaxDP=2.58D-02 DE=-3.15D-04 OVMax= 2.84D-02 + + Cycle 6 Pass 1 IDiag 1: + E= -290.010577688037 Delta-E= -0.000564229561 Rises=F Damp=F + DIIS: error= 2.63D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -290.010577688037 IErMin= 6 ErrMin= 2.63D-04 + ErrMax= 2.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-06 BMatP= 1.76D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.63D-03 + Coeff-Com: 0.998D-02-0.215D-01-0.221D-01-0.334D+00 0.464D+00 0.904D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.995D-02-0.215D-01-0.220D-01-0.333D+00 0.463D+00 0.904D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=6.74D-04 MaxDP=1.22D-02 DE=-5.64D-04 OVMax= 5.52D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -290.010587104501 Delta-E= -0.000009416464 Rises=F Damp=F + DIIS: error= 1.04D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -290.010587104501 IErMin= 7 ErrMin= 1.04D-04 + ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-07 BMatP= 3.82D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 + Coeff-Com: 0.588D-04 0.303D-04 0.366D-01 0.456D-01-0.146D+00 0.224D+00 + Coeff-Com: 0.839D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: 0.588D-04 0.303D-04 0.366D-01 0.455D-01-0.146D+00 0.224D+00 + Coeff: 0.840D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=2.96D-04 MaxDP=5.71D-03 DE=-9.42D-06 OVMax= 2.16D-03 + + Cycle 8 Pass 1 IDiag 1: + E= -290.010588119018 Delta-E= -0.000001014516 Rises=F Damp=F + DIIS: error= 4.04D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -290.010588119018 IErMin= 8 ErrMin= 4.04D-05 + ErrMax= 4.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.81D-08 BMatP= 4.50D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.371D-03-0.322D-03 0.616D-02 0.357D-01-0.595D-01 0.402D-03 + Coeff-Com: 0.283D+00 0.735D+00 + Coeff: 0.371D-03-0.322D-03 0.616D-02 0.357D-01-0.595D-01 0.402D-03 + Coeff: 0.283D+00 0.735D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.01D-04 MaxDP=1.91D-03 DE=-1.01D-06 OVMax= 7.25D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -290.010588283003 Delta-E= -0.000000163985 Rises=F Damp=F + DIIS: error= 7.70D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -290.010588283003 IErMin= 9 ErrMin= 7.70D-06 + ErrMax= 7.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-09 BMatP= 5.81D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.412D-04-0.884D-04-0.658D-03 0.419D-02-0.441D-02-0.132D-01 + Coeff-Com: -0.151D-01 0.105D+00 0.924D+00 + Coeff: 0.412D-04-0.884D-04-0.658D-03 0.419D-02-0.441D-02-0.132D-01 + Coeff: -0.151D-01 0.105D+00 0.924D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.71D-05 MaxDP=3.29D-04 DE=-1.64D-07 OVMax= 1.26D-04 + + Cycle 10 Pass 1 IDiag 1: + E= -290.010588288296 Delta-E= -0.000000005293 Rises=F Damp=F + DIIS: error= 3.61D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -290.010588288296 IErMin=10 ErrMin= 3.61D-06 + ErrMax= 3.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-10 BMatP= 1.95D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.158D-04-0.631D-04-0.381D-03-0.962D-03 0.181D-02-0.389D-02 + Coeff-Com: -0.240D-01-0.216D-01 0.245D+00 0.804D+00 + Coeff: 0.158D-04-0.631D-04-0.381D-03-0.962D-03 0.181D-02-0.389D-02 + Coeff: -0.240D-01-0.216D-01 0.245D+00 0.804D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=2.73D-06 MaxDP=4.60D-05 DE=-5.29D-09 OVMax= 4.71D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -290.010588288954 Delta-E= -0.000000000658 Rises=F Damp=F + DIIS: error= 4.94D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -290.010588288954 IErMin=11 ErrMin= 4.94D-07 + ErrMax= 4.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.37D-12 BMatP= 2.21D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.191D-04-0.347D-04-0.169D-06-0.159D-03 0.333D-03 0.315D-03 + Coeff-Com: 0.178D-05-0.480D-02-0.426D-01 0.140D-01 0.103D+01 + Coeff: 0.191D-04-0.347D-04-0.169D-06-0.159D-03 0.333D-03 0.315D-03 + Coeff: 0.178D-05-0.480D-02-0.426D-01 0.140D-01 0.103D+01 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=3.19D-07 MaxDP=8.23D-06 DE=-6.58D-10 OVMax= 5.72D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -290.010588288978 Delta-E= -0.000000000024 Rises=F Damp=F + DIIS: error= 1.54D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -290.010588288978 IErMin=12 ErrMin= 1.54D-07 + ErrMax= 1.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-13 BMatP= 8.37D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.784D-05-0.138D-04 0.591D-05 0.314D-05 0.444D-04 0.245D-03 + Coeff-Com: 0.868D-03-0.120D-04-0.150D-01-0.383D-01 0.135D+00 0.918D+00 + Coeff: 0.784D-05-0.138D-04 0.591D-05 0.314D-05 0.444D-04 0.245D-03 + Coeff: 0.868D-03-0.120D-04-0.150D-01-0.383D-01 0.135D+00 0.918D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.72D-07 MaxDP=4.78D-06 DE=-2.35D-11 OVMax= 1.38D-06 + + Cycle 13 Pass 1 IDiag 1: + E= -290.010588288979 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 5.85D-08 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -290.010588288979 IErMin=13 ErrMin= 5.85D-08 + ErrMax= 5.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-14 BMatP= 7.71D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.370D-05-0.713D-05-0.572D-05 0.251D-05 0.203D-04 0.160D-04 + Coeff-Com: 0.776D-04 0.314D-03 0.417D-03-0.683D-02-0.334D-01 0.107D+00 + Coeff-Com: 0.932D+00 + Coeff: 0.370D-05-0.713D-05-0.572D-05 0.251D-05 0.203D-04 0.160D-04 + Coeff: 0.776D-04 0.314D-03 0.417D-03-0.683D-02-0.334D-01 0.107D+00 + Coeff: 0.932D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=3.75D-08 MaxDP=8.33D-07 DE=-1.48D-12 OVMax= 3.24D-07 + + Cycle 14 Pass 1 IDiag 1: + E= -290.010588288980 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 2.72D-08 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -290.010588288980 IErMin=14 ErrMin= 2.72D-08 + ErrMax= 2.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-14 BMatP= 6.43D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.683D-06-0.139D-05-0.182D-06 0.470D-05-0.692D-06-0.165D-04 + Coeff-Com: -0.102D-04 0.769D-04 0.432D-03 0.571D-03-0.659D-02-0.316D-01 + Coeff-Com: 0.552D-01 0.982D+00 + Coeff: 0.683D-06-0.139D-05-0.182D-06 0.470D-05-0.692D-06-0.165D-04 + Coeff: -0.102D-04 0.769D-04 0.432D-03 0.571D-03-0.659D-02-0.316D-01 + Coeff: 0.552D-01 0.982D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=5.98D-09 MaxDP=1.17D-07 DE=-1.14D-13 OVMax= 2.00D-07 + + SCF Done: E(ROHF) = -290.010588289 A.U. after 14 cycles + NFock= 14 Conv=0.60D-08 -V/T= 2.0001 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 2.899745688172D+02 PE=-7.118954492973D+02 EE= 1.217358340270D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Thu Apr 4 19:43:42 2019, MaxMem= 13421772800 cpu: 11.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 2.50D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.05D-04 + Largest core mixing into a valence orbital is 9.47D-05 + Largest valence mixing into a core orbital is 2.26D-04 + Largest core mixing into a valence orbital is 8.99D-05 + Range of M.O.s used for correlation: 6 45 + NBasis= 45 NAE= 9 NBE= 7 NFC= 5 NFV= 0 + NROrb= 40 NOA= 4 NOB= 2 NVA= 36 NVB= 38 + + **** Warning!!: The largest alpha MO coefficient is 0.11258053D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.11833878D+02 + + Singles contribution to E2= -0.1115920196D-02 + Leave Link 801 at Thu Apr 4 19:43:42 2019, MaxMem= 13421772800 cpu: 4.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 13421555466 + LASXX= 30213 LTotXX= 30213 LenRXX= 63640 + LTotAB= 33427 MaxLAS= 134400 LenRXY= 0 + NonZer= 93853 LenScr= 720896 LnRSAI= 134400 + LnScr1= 720896 LExtra= 0 Total= 1639832 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 2 LenV= 13421555466 + LASXX= 16161 LTotXX= 16161 LenRXX= 30606 + LTotAB= 14445 MaxLAS= 67200 LenRXY= 0 + NonZer= 46767 LenScr= 720896 LnRSAI= 67200 + LnScr1= 720896 LExtra= 0 Total= 1539598 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7617416378D-02 E2= -0.1215375297D-01 + alpha-beta T2 = 0.2982125152D-01 E2= -0.6320004428D-01 + beta-beta T2 = 0.5353879473D-03 E2= -0.1023645003D-02 + ANorm= 0.1019333956D+01 + E2 = -0.7749336245D-01 EUMP2 = -0.29008808165143D+03 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.29001058829D+03 E(PMP2)= -0.29008808165D+03 + Leave Link 804 at Thu Apr 4 19:43:42 2019, MaxMem= 13421772800 cpu: 4.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1360839. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1035 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + MP4(R+Q)= 0.19404738D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.7643078D-02 conv= 1.00D-05. + RLE energy= -0.0759485178 + E3= -0.17844025D-01 EROMP3= -0.29010592568D+03 + E4(SDQ)= -0.38650130D-02 ROMP4(SDQ)= -0.29010979069D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.75916541E-01 E(Corr)= -290.08650483 + NORM(A)= 0.10184517D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.7947624D-01 conv= 1.00D-05. + RLE energy= -0.0790524214 + DE(Corr)= -0.93446382E-01 E(CORR)= -290.10403467 Delta=-1.75D-02 + NORM(A)= 0.10200931D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.5767818D-01 conv= 1.00D-05. + RLE energy= -0.0844553737 + DE(Corr)= -0.94257189E-01 E(CORR)= -290.10484548 Delta=-8.11D-04 + NORM(A)= 0.10234736D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.1804380D-01 conv= 1.00D-05. + RLE energy= -0.1080869889 + DE(Corr)= -0.95861412E-01 E(CORR)= -290.10644970 Delta=-1.60D-03 + NORM(A)= 0.10439773D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 5.7295059D-02 conv= 1.00D-05. + RLE energy= -0.1073708072 + DE(Corr)= -0.10258262 E(CORR)= -290.11317091 Delta=-6.72D-03 + NORM(A)= 0.10433494D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 5.1123699D-02 conv= 1.00D-05. + RLE energy= -0.1003890136 + DE(Corr)= -0.10238652 E(CORR)= -290.11297481 Delta= 1.96D-04 + NORM(A)= 0.10365031D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.1834491D-03 conv= 1.00D-05. + RLE energy= -0.1005489444 + DE(Corr)= -0.10046381 E(CORR)= -290.11105210 Delta= 1.92D-03 + NORM(A)= 0.10367167D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 4.2335076D-04 conv= 1.00D-05. + RLE energy= -0.1005041821 + DE(Corr)= -0.10051811 E(CORR)= -290.11110640 Delta=-5.43D-05 + NORM(A)= 0.10366640D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 8.3002083D-05 conv= 1.00D-05. + RLE energy= -0.1005028949 + DE(Corr)= -0.10050367 E(CORR)= -290.11109196 Delta= 1.44D-05 + NORM(A)= 0.10366615D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 2.8303806D-05 conv= 1.00D-05. + RLE energy= -0.1005030190 + DE(Corr)= -0.10050307 E(CORR)= -290.11109135 Delta= 6.03D-07 + NORM(A)= 0.10366611D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.0705321D-05 conv= 1.00D-05. + RLE energy= -0.1005031054 + DE(Corr)= -0.10050305 E(CORR)= -290.11109134 Delta= 1.20D-08 + NORM(A)= 0.10366612D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 3.9049454D-06 conv= 1.00D-05. + RLE energy= -0.1005031077 + DE(Corr)= -0.10050310 E(CORR)= -290.11109139 Delta=-4.71D-08 + NORM(A)= 0.10366612D+01 + CI/CC converged in 12 iterations to DelEn=-4.71D-08 Conv= 1.00D-07 ErrA1= 3.90D-06 Conv= 1.00D-05 + Largest amplitude= 4.12D-02 + Time for triples= 755.81 seconds. + T4(CCSD)= -0.23121984D-02 + T5(CCSD)= 0.55900683D-04 + CCSD(T)= -0.29011334769D+03 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 19:44:21 2019, MaxMem= 13421772800 cpu: 898.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (A1) + (B1) (A1) (B2) (A1) (B2) (B2) (A2) (B1) (A1) (B1) + (A1) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (A1) (B2) + (B2) (B1) (A2) (A1) (A1) (B2) + The electronic state is 3-B1. + Alpha occ. eigenvalues -- -68.80552 -6.15481 -4.26594 -4.26273 -4.25476 + Alpha occ. eigenvalues -- -0.72913 -0.51475 -0.39008 -0.30373 + Alpha virt. eigenvalues -- 0.04121 0.05972 0.06641 0.07610 0.08870 + Alpha virt. eigenvalues -- 0.12590 0.16692 0.18048 0.19556 0.19644 + Alpha virt. eigenvalues -- 0.19663 0.33681 0.35801 0.36470 0.38314 + Alpha virt. eigenvalues -- 0.43812 0.45368 0.46350 0.51031 0.52118 + Alpha virt. eigenvalues -- 0.57879 0.64453 0.67283 0.68794 0.69108 + Alpha virt. 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0.00000 0.00045 + 36 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 3 H 1S 0.00000 0.00001 0.00000 0.00000 0.00012 + 38 2S 0.00000 -0.00001 0.00000 0.00000 0.00076 + 39 3S 0.00000 0.00001 0.00000 0.00000 -0.00007 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY 0.00000 0.00000 0.00000 0.00000 0.00018 + 45 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 5PZ 0.00004 + 37 3 H 1S 0.00000 0.34332 + 38 2S 0.00000 0.11640 0.09319 + 39 3S 0.00000 0.00466 0.00419 0.00113 + 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00016 + 41 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00002 + 44 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 4PY 0.00112 + 42 4PZ 0.00000 0.00047 + 43 5PX 0.00000 0.00000 0.00002 + 44 5PY 0.00002 0.00000 0.00000 0.00045 + 45 5PZ 0.00000 0.00000 0.00000 0.00000 0.00004 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Si 1S 2.00007 1.00003 1.00004 -0.00001 + 2 2S 2.00231 1.00177 1.00054 0.00123 + 3 3S 0.75998 0.44547 0.31450 0.13097 + 4 4S 0.63097 0.41317 0.21780 0.19536 + 5 5S -0.05610 -0.03159 -0.02451 -0.00708 + 6 6PX 1.99180 0.99730 0.99450 0.00281 + 7 6PY 1.99267 0.99633 0.99633 0.00000 + 8 6PZ 1.99116 0.99663 0.99453 0.00211 + 9 7PX 0.45745 0.45163 0.00582 0.44582 + 10 7PY 0.51662 0.25831 0.25831 0.00000 + 11 7PZ 0.39977 0.35665 0.04313 0.31352 + 12 8PX 0.52226 0.52260 -0.00034 0.52295 + 13 8PY 0.27923 0.13962 0.13962 0.00000 + 14 8PZ 0.29298 0.27256 0.02042 0.25214 + 15 9PX 0.01627 0.01625 0.00002 0.01623 + 16 9PY -0.00898 -0.00449 -0.00449 0.00000 + 17 9PZ 0.00098 0.00217 -0.00119 0.00336 + 18 10D 0 0.00303 0.00267 0.00037 0.00230 + 19 10D+1 0.00210 0.00210 0.00000 0.00210 + 20 10D-1 0.06075 0.03038 0.03038 0.00000 + 21 10D+2 0.03449 0.02566 0.00884 0.01682 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00121 0.00110 0.00011 0.00099 + 24 11D+1 0.00118 0.00118 0.00000 0.00118 + 25 11D-1 0.00923 0.00462 0.00462 0.00000 + 26 11D+2 0.00841 0.00799 0.00043 0.00756 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + 28 2 H 1S 0.70155 0.36626 0.33530 0.03096 + 29 2S 0.30950 0.15958 0.14992 0.00965 + 30 3S 0.02265 0.01196 0.01069 0.00127 + 31 4PX 0.00220 0.00220 0.00000 0.00220 + 32 4PY 0.00868 0.00438 0.00431 0.00007 + 33 4PZ 0.00399 0.00230 0.00169 0.00061 + 34 5PX 0.00227 0.00227 0.00000 0.00226 + 35 5PY -0.00502 -0.00345 -0.00157 -0.00188 + 36 5PZ -0.00076 -0.00054 -0.00022 -0.00032 + 37 3 H 1S 0.70155 0.36626 0.33530 0.03096 + 38 2S 0.30950 0.15958 0.14992 0.00965 + 39 3S 0.02265 0.01196 0.01069 0.00127 + 40 4PX 0.00220 0.00220 0.00000 0.00220 + 41 4PY 0.00868 0.00438 0.00431 0.00007 + 42 4PZ 0.00399 0.00230 0.00169 0.00061 + 43 5PX 0.00227 0.00227 0.00000 0.00226 + 44 5PY -0.00502 -0.00345 -0.00157 -0.00188 + 45 5PZ -0.00076 -0.00054 -0.00022 -0.00032 + Condensed to atoms (all electrons): + 1 2 3 + 1 Si 13.182504 0.363675 0.363675 + 2 H 0.363675 0.690470 -0.009072 + 3 H 0.363675 -0.009072 0.690470 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 Si 1.976786 -0.033219 -0.033219 + 2 H -0.033219 0.068049 0.009996 + 3 H -0.033219 0.009996 0.068049 + Mulliken charges and spin densities: + 1 2 + 1 Si 0.090146 1.910348 + 2 H -0.045073 0.044826 + 3 H -0.045073 0.044826 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Si 0.000000 2.000000 + Electronic spatial extent (au): = 50.4256 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0590 Tot= 0.0590 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -16.7998 YY= -15.3057 ZZ= -15.1852 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -1.0363 YY= 0.4579 ZZ= 0.5784 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -0.9396 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.9403 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.5588 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -34.7385 YYYY= -43.9932 ZZZZ= -33.0210 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -13.5378 XXZZ= -11.4588 YYZZ= -12.3728 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.017445816410D+01 E-N=-7.118954492961D+02 KE= 2.899745688172D+02 + Symmetry A1 KE= 2.385843768855D+02 + Symmetry A2 KE= 4.557962889751D-34 + Symmetry B1 KE= 2.533894189206D+01 + Symmetry B2 KE= 2.605125003969D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -68.805517 92.241590 + 2 (A1)--O -6.154809 13.246504 + 3 (B2)--O -4.265938 12.196077 + 4 (A1)--O -4.262735 12.195444 + 5 (B1)--O -4.254763 12.202547 + 6 (A1)--O -0.729133 1.049063 + 7 (B2)--O -0.514755 0.829548 + 8 (A1)--O -0.390078 1.119175 + 9 (B1)--O -0.303734 0.933848 + 10 (A1)--V 0.041215 0.114197 + 11 (B2)--V 0.059715 0.081707 + 12 (A1)--V 0.066411 0.103488 + 13 (B1)--V 0.076102 0.142078 + 14 (B2)--V 0.088696 0.142273 + 15 (A1)--V 0.125901 0.258279 + 16 (A1)--V 0.166925 0.624514 + 17 (B2)--V 0.180483 0.478911 + 18 (A2)--V 0.195557 0.299319 + 19 (A1)--V 0.196443 0.299709 + 20 (B1)--V 0.196628 0.300008 + 21 (A1)--V 0.336805 0.562190 + 22 (B2)--V 0.358014 0.577715 + 23 (A1)--V 0.364697 0.635996 + 24 (B2)--V 0.383140 0.652316 + 25 (B2)--V 0.438118 0.511762 + 26 (A2)--V 0.453682 0.541488 + 27 (B1)--V 0.463500 0.538673 + 28 (A1)--V 0.510311 0.785292 + 29 (B1)--V 0.521181 1.800984 + 30 (A1)--V 0.578786 1.488917 + 31 (B2)--V 0.644530 1.390018 + 32 (B1)--V 0.672828 1.107683 + 33 (A1)--V 0.687935 1.615416 + 34 (A2)--V 0.691084 1.104422 + 35 (A1)--V 0.725390 1.153279 + 36 (A1)--V 0.927851 1.829313 + 37 (B2)--V 0.956931 2.075702 + 38 (A1)--V 1.156632 1.872339 + 39 (B2)--V 1.268395 2.049573 + 40 (B2)--V 1.847702 2.215246 + 41 (B1)--V 1.889269 2.264098 + 42 (A2)--V 1.941600 2.295341 + 43 (A1)--V 2.015504 2.412698 + 44 (A1)--V 2.117907 2.891664 + 45 (B2)--V 2.292856 3.250912 + Total kinetic energy from orbitals= 2.920275914601D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Si(29) 1.04144 -462.77771 -165.13059 -154.36603 + 2 H(1) 0.01797 40.16139 14.33058 13.39640 + 3 H(1) 0.01797 40.16139 14.33058 13.39640 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 1.052465 -1.376901 0.324437 + 2 Atom -0.006788 0.012137 -0.005349 + 3 Atom -0.006788 0.012137 -0.005349 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 -0.027665 + 3 Atom 0.000000 0.000000 0.027665 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -1.3769 146.067 52.120 48.723 0.0000 1.0000 0.0000 + 1 Si(29) Bbb 0.3244 -34.418 -12.281 -11.480 0.0000 0.0000 1.0000 + Bcc 1.0525 -111.650 -39.839 -37.242 1.0000 0.0000 0.0000 + + Baa -0.0256 -13.669 -4.878 -4.560 0.0000 0.5910 0.8066 + 2 H(1) Bbb -0.0068 -3.622 -1.292 -1.208 1.0000 0.0000 0.0000 + Bcc 0.0324 17.291 6.170 5.768 0.0000 0.8066 -0.5910 + + Baa -0.0256 -13.669 -4.878 -4.560 0.0000 -0.5910 0.8066 + 3 H(1) Bbb -0.0068 -3.622 -1.292 -1.208 1.0000 0.0000 0.0000 + Bcc 0.0324 17.291 6.170 5.768 0.0000 0.8066 0.5910 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 19:44:21 2019, MaxMem= 13421772800 cpu: 6.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\H2Si1(3)\LOOS\04-Apr- + 2019\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,3\Si\X,1,1.\H + ,1,1.48656291,2,59.20730743\H,1,1.48656291,2,59.20730743,3,180.,0\\Ver + sion=ES64L-G09RevD.01\State=3-B1\HF=-290.0105883\MP2=-290.0880817\MP3= + -290.1059257\PUHF=-290.0105883\PMP2-0=-290.0880817\MP4SDQ=-290.1097907 + \CCSD=-290.1110914\CCSD(T)=-290.1133477\RMSD=5.979e-09\PG=C02V [C2(Si1 + ),SGV(H2)]\\@ + + + THE ATTENTION SPAN OF A COMPUTER IS AS LONG + AS ITS EXTENSION CORD. + Job cpu time: 0 days 0 hours 15 minutes 42.4 seconds. + File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 19:44:21 2019. diff --git a/G09/Large_core/Molecules/avdz/SiH3.out b/G09/Large_core/Molecules/avdz/SiH3.out new file mode 100644 index 0000000..e6ac480 --- /dev/null +++ b/G09/Large_core/Molecules/avdz/SiH3.out @@ -0,0 +1,2546 @@ + Entering Gaussian System, Link 0=g09 + Input=SiH3.inp + Output=SiH3.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-114779.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 114780. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 19:44:22 2019, MaxMem= 13421772800 cpu: 1.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + Si + X 1 1. + H 1 R 2 BETA + H 1 R 2 BETA 3 120. 0 + H 1 R 2 BETA 3 -120. 0 + Variables: + R 1.48481 + BETA 107.8909 + + NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 + IAtWgt= 28 1 1 1 + AtmWgt= 27.9769284 1.0078250 1.0078250 1.0078250 + NucSpn= 0 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 + AtZNuc= 14.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Thu Apr 4 19:44:22 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + 2 1 0 1.413007 0.000000 -0.456141 + 3 1 0 -0.706504 -1.223700 -0.456141 + 4 1 0 -0.706504 1.223700 -0.456141 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 + 1 Si 0.000000 + 2 H 1.484808 0.000000 + 3 H 1.484808 2.447400 0.000000 + 4 H 1.484808 2.447400 2.447400 0.000000 + Stoichiometry H3Si(2) + Framework group C3V[C3(Si),3SGV(H)] + Deg. of freedom 2 + Full point group C3V NOp 6 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup CS NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.080495 + 2 1 0 0.000000 1.413007 -0.375646 + 3 1 0 1.223700 -0.706504 -0.375646 + 4 1 0 -1.223700 -0.706504 -0.375646 + --------------------------------------------------------------------- + Rotational constants (GHZ): 140.9294079 140.9294079 83.7186163 + Leave Link 202 at Thu Apr 4 19:44:22 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 74 were deleted. + AO basis set (Overlap normalization): + Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.152114449914 + 0.7886000000D+05 0.2702091351D-03 + 0.1182000000D+05 0.2095396936D-02 + 0.2692000000D+04 0.1084122576D-01 + 0.7634000000D+03 0.4363783127D-01 + 0.2496000000D+03 0.1375247993D+00 + 0.9028000000D+02 0.3163244534D+00 + 0.3529000000D+02 0.4179629285D+00 + 0.1451000000D+02 0.2098882371D+00 + 0.4053000000D+01 0.1615411384D-01 + Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.152114449914 + 0.2692000000D+04 -0.6381459875D-04 + 0.7634000000D+03 -0.2017358541D-03 + 0.2496000000D+03 -0.3736158831D-02 + 0.9028000000D+02 -0.1629459583D-01 + 0.3529000000D+02 -0.8316291647D-01 + 0.1451000000D+02 -0.4542923975D-01 + 0.4053000000D+01 0.5166796286D+00 + 0.1482000000D+01 0.5842349871D+00 + Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.152114449914 + 0.2692000000D+04 -0.2564766326D-05 + 0.7634000000D+03 0.9059832756D-05 + 0.9028000000D+02 0.5287894452D-03 + 0.3529000000D+02 0.1972166806D-02 + 0.1451000000D+02 0.4312525404D-02 + 0.4053000000D+01 -0.6824649980D-01 + 0.1482000000D+01 -0.3481863201D+00 + 0.2517000000D+00 0.1169658641D+01 + Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.152114449914 + 0.9243000000D-01 0.1000000000D+01 + Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.152114449914 + 0.3320000000D-01 0.1000000000D+01 + Atom Si1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.152114449914 + 0.3159000000D+03 0.3948866915D-02 + 0.7442000000D+02 0.3004244620D-01 + 0.2348000000D+02 0.1279721966D+00 + 0.8488000000D+01 0.3227405721D+00 + 0.3217000000D+01 0.4587505918D+00 + 0.1229000000D+01 0.2686619932D+00 + Atom Si1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.152114449914 + 0.7442000000D+02 0.4294247736D-03 + 0.2348000000D+02 -0.1915009785D-02 + 0.8488000000D+01 0.1313176898D-02 + 0.3217000000D+01 -0.3749655624D-01 + 0.1229000000D+01 0.7285614267D-01 + 0.2964000000D+00 0.9672092266D+00 + Atom Si1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.152114449914 + 0.8768000000D-01 0.1000000000D+01 + Atom Si1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.152114449914 + 0.2500000000D-01 0.1000000000D+01 + Atom Si1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.152114449914 + 0.2750000000D+00 0.1000000000D+01 + Atom Si1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.152114449914 + 0.8230000000D-01 0.1000000000D+01 + Atom H2 Shell 12 S 3 bf 28 - 28 0.000000000000 2.670196653469 -0.709867432932 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 13 S 1 bf 29 - 29 0.000000000000 2.670196653469 -0.709867432932 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 14 S 1 bf 30 - 30 0.000000000000 2.670196653469 -0.709867432932 + 0.2974000000D-01 0.1000000000D+01 + Atom H2 Shell 15 P 1 bf 31 - 33 0.000000000000 2.670196653469 -0.709867432932 + 0.7270000000D+00 0.1000000000D+01 + Atom H2 Shell 16 P 1 bf 34 - 36 0.000000000000 2.670196653469 -0.709867432932 + 0.1410000000D+00 0.1000000000D+01 + Atom H3 Shell 17 S 3 bf 37 - 37 2.312458135004 -1.335098326734 -0.709867432932 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 18 S 1 bf 38 - 38 2.312458135004 -1.335098326734 -0.709867432932 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 19 S 1 bf 39 - 39 2.312458135004 -1.335098326734 -0.709867432932 + 0.2974000000D-01 0.1000000000D+01 + Atom H3 Shell 20 P 1 bf 40 - 42 2.312458135004 -1.335098326734 -0.709867432932 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 21 P 1 bf 43 - 45 2.312458135004 -1.335098326734 -0.709867432932 + 0.1410000000D+00 0.1000000000D+01 + Atom H4 Shell 22 S 3 bf 46 - 46 -2.312458135004 -1.335098326734 -0.709867432932 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 23 S 1 bf 47 - 47 -2.312458135004 -1.335098326734 -0.709867432932 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 24 S 1 bf 48 - 48 -2.312458135004 -1.335098326734 -0.709867432932 + 0.2974000000D-01 0.1000000000D+01 + Atom H4 Shell 25 P 1 bf 49 - 51 -2.312458135004 -1.335098326734 -0.709867432932 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 26 P 1 bf 52 - 54 -2.312458135004 -1.335098326734 -0.709867432932 + 0.1410000000D+00 0.1000000000D+01 + There are 37 symmetry adapted cartesian basis functions of A' symmetry. + There are 19 symmetry adapted cartesian basis functions of A" symmetry. + There are 35 symmetry adapted basis functions of A' symmetry. + There are 19 symmetry adapted basis functions of A" symmetry. + 54 basis functions, 114 primitive gaussians, 56 cartesian basis functions + 9 alpha electrons 8 beta electrons + nuclear repulsion energy 15.6172260609 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 19:44:22 2019, MaxMem= 13421772800 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 54 RedAO= T EigKep= 9.20D-04 NBF= 35 19 + NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 35 19 + Leave Link 302 at Thu Apr 4 19:44:22 2019, MaxMem= 13421772800 cpu: 3.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 19:44:22 2019, MaxMem= 13421772800 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.50D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -290.345652260865 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) + Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) + (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) + (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) + (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) + (E) + The electronic state of the initial guess is 2-A1. + Leave Link 401 at Thu Apr 4 19:44:22 2019, MaxMem= 13421772800 cpu: 3.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2010320. + IVT= 29914 IEndB= 29914 NGot= 13421772800 MDV= 13420623213 + LenX= 13420623213 LenY= 13420619636 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -290.600233927273 + DIIS: error= 2.45D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -290.600233927273 IErMin= 1 ErrMin= 2.45D-02 + ErrMax= 2.45D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-02 BMatP= 3.19D-02 + IDIUse=3 WtCom= 7.55D-01 WtEn= 2.45D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.192 Goal= None Shift= 0.000 + GapD= 0.192 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=6.90D-03 MaxDP=1.23D-01 OVMax= 1.16D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -290.610499885818 Delta-E= -0.010265958545 Rises=F Damp=T + DIIS: error= 1.23D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -290.610499885818 IErMin= 2 ErrMin= 1.23D-02 + ErrMax= 1.23D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-03 BMatP= 3.19D-02 + IDIUse=3 WtCom= 8.77D-01 WtEn= 1.23D-01 + Coeff-Com: -0.964D+00 0.196D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.845D+00 0.185D+01 + Gap= 0.126 Goal= None Shift= 0.000 + RMSDP=6.15D-03 MaxDP=1.58D-01 DE=-1.03D-02 OVMax= 7.98D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -290.621898910160 Delta-E= -0.011399024342 Rises=F Damp=F + DIIS: error= 9.26D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -290.621898910160 IErMin= 3 ErrMin= 9.26D-03 + ErrMax= 9.26D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.87D-04 BMatP= 8.29D-03 + IDIUse=3 WtCom= 9.07D-01 WtEn= 9.26D-02 + Coeff-Com: -0.525D+00 0.994D+00 0.532D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.477D+00 0.902D+00 0.575D+00 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=3.17D-03 MaxDP=1.46D-01 DE=-1.14D-02 OVMax= 5.56D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -290.623854637400 Delta-E= -0.001955727240 Rises=F Damp=F + DIIS: error= 3.96D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -290.623854637400 IErMin= 4 ErrMin= 3.96D-03 + ErrMax= 3.96D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-04 BMatP= 7.87D-04 + IDIUse=3 WtCom= 9.60D-01 WtEn= 3.96D-02 + Coeff-Com: -0.243D+00 0.455D+00-0.101D+00 0.888D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.233D+00 0.437D+00-0.969D-01 0.893D+00 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=7.59D-04 MaxDP=1.76D-02 DE=-1.96D-03 OVMax= 1.91D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -290.624205867933 Delta-E= -0.000351230533 Rises=F Damp=F + DIIS: error= 2.46D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -290.624205867933 IErMin= 5 ErrMin= 2.46D-03 + ErrMax= 2.46D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-05 BMatP= 1.57D-04 + IDIUse=3 WtCom= 9.75D-01 WtEn= 2.46D-02 + Coeff-Com: 0.123D-02-0.324D-02-0.286D+00-0.208D+00 0.150D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.120D-02-0.316D-02-0.279D+00-0.203D+00 0.148D+01 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=1.16D-03 MaxDP=4.05D-02 DE=-3.51D-04 OVMax= 2.58D-02 + + Cycle 6 Pass 1 IDiag 1: + E= -290.624397164128 Delta-E= -0.000191296195 Rises=F Damp=F + DIIS: error= 2.24D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -290.624397164128 IErMin= 6 ErrMin= 2.24D-04 + ErrMax= 2.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-06 BMatP= 5.63D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.24D-03 + Coeff-Com: 0.231D-02-0.524D-02-0.560D-02-0.249D+00 0.396D+00 0.862D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.231D-02-0.522D-02-0.558D-02-0.248D+00 0.395D+00 0.862D+00 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=6.50D-04 MaxDP=1.52D-02 DE=-1.91D-04 OVMax= 5.67D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -290.624404201866 Delta-E= -0.000007037737 Rises=F Damp=F + DIIS: error= 7.71D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -290.624404201866 IErMin= 7 ErrMin= 7.71D-05 + ErrMax= 7.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-07 BMatP= 2.33D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.204D-04 0.779D-04 0.112D-01-0.282D-01-0.161D-02 0.198D+00 + Coeff-Com: 0.821D+00 + Coeff: -0.204D-04 0.779D-04 0.112D-01-0.282D-01-0.161D-02 0.198D+00 + Coeff: 0.821D+00 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=2.41D-04 MaxDP=5.80D-03 DE=-7.04D-06 OVMax= 1.68D-03 + + Cycle 8 Pass 1 IDiag 1: + E= -290.624404588892 Delta-E= -0.000000387026 Rises=F Damp=F + DIIS: error= 2.63D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -290.624404588892 IErMin= 8 ErrMin= 2.63D-05 + ErrMax= 2.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-08 BMatP= 1.35D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.539D-04 0.219D-03 0.610D-03 0.161D-01-0.296D-01-0.135D-01 + Coeff-Com: 0.286D+00 0.741D+00 + Coeff: -0.539D-04 0.219D-03 0.610D-03 0.161D-01-0.296D-01-0.135D-01 + Coeff: 0.286D+00 0.741D+00 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=7.00D-05 MaxDP=1.55D-03 DE=-3.87D-07 OVMax= 5.21D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -290.624404659812 Delta-E= -0.000000070921 Rises=F Damp=F + DIIS: error= 3.67D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -290.624404659812 IErMin= 9 ErrMin= 3.67D-06 + ErrMax= 3.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-10 BMatP= 2.10D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.963D-04-0.202D-03-0.585D-03 0.153D-02-0.155D-02-0.103D-01 + Coeff-Com: -0.294D-01 0.202D-01 0.102D+01 + Coeff: 0.963D-04-0.202D-03-0.585D-03 0.153D-02-0.155D-02-0.103D-01 + Coeff: -0.294D-01 0.202D-01 0.102D+01 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=3.66D-06 MaxDP=1.04D-04 DE=-7.09D-08 OVMax= 5.14D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -290.624404660787 Delta-E= -0.000000000975 Rises=F Damp=F + DIIS: error= 9.37D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -290.624404660787 IErMin=10 ErrMin= 9.37D-07 + ErrMax= 9.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-11 BMatP= 3.08D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.206D-05 0.329D-05 0.958D-04-0.191D-03 0.419D-03-0.240D-03 + Coeff-Com: -0.697D-02-0.159D-01-0.271D-01 0.105D+01 + Coeff: -0.206D-05 0.329D-05 0.958D-04-0.191D-03 0.419D-03-0.240D-03 + Coeff: -0.697D-02-0.159D-01-0.271D-01 0.105D+01 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=1.77D-07 MaxDP=2.93D-06 DE=-9.75D-10 OVMax= 9.32D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -290.624404660821 Delta-E= -0.000000000034 Rises=F Damp=F + DIIS: error= 5.24D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -290.624404660821 IErMin=11 ErrMin= 5.24D-08 + ErrMax= 5.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-13 BMatP= 1.11D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.193D-06 0.136D-05 0.146D-05-0.366D-04 0.199D-04 0.446D-03 + Coeff-Com: 0.158D-02 0.111D-02-0.224D-01-0.104D+00 0.112D+01 + Coeff: -0.193D-06 0.136D-05 0.146D-05-0.366D-04 0.199D-04 0.446D-03 + Coeff: 0.158D-02 0.111D-02-0.224D-01-0.104D+00 0.112D+01 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=4.58D-08 MaxDP=1.06D-06 DE=-3.41D-11 OVMax= 5.52D-07 + + Cycle 12 Pass 1 IDiag 1: + E= -290.624404660822 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 9.71D-09 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -290.624404660822 IErMin=12 ErrMin= 9.71D-09 + ErrMax= 9.71D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-15 BMatP= 1.21D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.350D-06 0.543D-06-0.137D-05 0.109D-04-0.177D-04-0.645D-04 + Coeff-Com: -0.701D-04 0.235D-03 0.305D-02-0.466D-02-0.146D+00 0.115D+01 + Coeff: -0.350D-06 0.543D-06-0.137D-05 0.109D-04-0.177D-04-0.645D-04 + Coeff: -0.701D-04 0.235D-03 0.305D-02-0.466D-02-0.146D+00 0.115D+01 + Gap= 0.130 Goal= None Shift= 0.000 + RMSDP=4.05D-09 MaxDP=9.19D-08 DE=-1.14D-13 OVMax= 6.16D-08 + + SCF Done: E(ROHF) = -290.624404661 A.U. after 12 cycles + NFock= 12 Conv=0.40D-08 -V/T= 2.0002 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 2.905707081006D+02 PE=-7.240084389643D+02 EE= 1.271961001420D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Thu Apr 4 19:44:23 2019, MaxMem= 13421772800 cpu: 11.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 2.50D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.06D-04 + Largest core mixing into a valence orbital is 9.20D-05 + Largest valence mixing into a core orbital is 2.16D-04 + Largest core mixing into a valence orbital is 9.06D-05 + Range of M.O.s used for correlation: 6 54 + NBasis= 54 NAE= 9 NBE= 8 NFC= 5 NFV= 0 + NROrb= 49 NOA= 4 NOB= 3 NVA= 45 NVB= 46 + + **** Warning!!: The largest alpha MO coefficient is 0.18879198D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.18893234D+02 + + Singles contribution to E2= -0.9363155118D-03 + Leave Link 801 at Thu Apr 4 19:44:23 2019, MaxMem= 13421772800 cpu: 4.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 13421535678 + LASXX= 109482 LTotXX= 109482 LenRXX= 227274 + LTotAB= 117792 MaxLAS= 241668 LenRXY= 0 + NonZer= 336756 LenScr= 917504 LnRSAI= 241668 + LnScr1= 720896 LExtra= 0 Total= 2107342 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 3 LenV= 13421535678 + LASXX= 83036 LTotXX= 83036 LenRXX= 158137 + LTotAB= 75101 MaxLAS= 181251 LenRXY= 0 + NonZer= 241173 LenScr= 720896 LnRSAI= 181251 + LnScr1= 720896 LExtra= 0 Total= 1781180 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.5240833808D-02 E2= -0.9076201563D-02 + alpha-beta T2 = 0.3850080630D-01 E2= -0.8679917135D-01 + beta-beta T2 = 0.1619330973D-02 E2= -0.3128090940D-02 + ANorm= 0.1022854281D+01 + E2 = -0.9993977936D-01 EUMP2 = -0.29072434444018D+03 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.29062440466D+03 E(PMP2)= -0.29072434444D+03 + Leave Link 804 at Thu Apr 4 19:44:23 2019, MaxMem= 13421772800 cpu: 4.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1941116. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + MP4(R+Q)= 0.23881520D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.1929248D-02 conv= 1.00D-05. + RLE energy= -0.0980648330 + E3= -0.21982080D-01 EROMP3= -0.29074632652D+03 + E4(SDQ)= -0.45554436D-02 ROMP4(SDQ)= -0.29075088196D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.98028542E-01 E(Corr)= -290.72243320 + NORM(A)= 0.10218705D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 2.1723103D-01 conv= 1.00D-05. + RLE energy= -0.1025122215 + DE(Corr)= -0.11965230 E(CORR)= -290.74405696 Delta=-2.16D-02 + NORM(A)= 0.10240143D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.8589462D-01 conv= 1.00D-05. + RLE energy= -0.1083058962 + DE(Corr)= -0.12077691 E(CORR)= -290.74518157 Delta=-1.12D-03 + NORM(A)= 0.10272840D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.4322415D-01 conv= 1.00D-05. + RLE energy= -0.1284205922 + DE(Corr)= -0.12241233 E(CORR)= -290.74681699 Delta=-1.64D-03 + NORM(A)= 0.10413391D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 7.5467626D-03 conv= 1.00D-05. + RLE energy= -0.1350458769 + DE(Corr)= -0.12787449 E(CORR)= -290.75227915 Delta=-5.46D-03 + NORM(A)= 0.10470216D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 5.4779454D-02 conv= 1.00D-05. + RLE energy= -0.1275825707 + DE(Corr)= -0.12962276 E(CORR)= -290.75402742 Delta=-1.75D-03 + NORM(A)= 0.10408310D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.2448914D-03 conv= 1.00D-05. + RLE energy= -0.1277228605 + DE(Corr)= -0.12766177 E(CORR)= -290.75206643 Delta= 1.96D-03 + NORM(A)= 0.10409897D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 3.2801911D-04 conv= 1.00D-05. + RLE energy= -0.1277026240 + DE(Corr)= -0.12770580 E(CORR)= -290.75211046 Delta=-4.40D-05 + NORM(A)= 0.10409723D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.0481560D-04 conv= 1.00D-05. + RLE energy= -0.1276982530 + DE(Corr)= -0.12769976 E(CORR)= -290.75210442 Delta= 6.04D-06 + NORM(A)= 0.10409668D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 3.9147142D-05 conv= 1.00D-05. + RLE energy= -0.1276982354 + DE(Corr)= -0.12769834 E(CORR)= -290.75210300 Delta= 1.42D-06 + NORM(A)= 0.10409661D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.4729975D-05 conv= 1.00D-05. + RLE energy= -0.1276983196 + DE(Corr)= -0.12769825 E(CORR)= -290.75210291 Delta= 8.64D-08 + NORM(A)= 0.10409661D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 4.4848338D-06 conv= 1.00D-05. + RLE energy= -0.1276983121 + DE(Corr)= -0.12769830 E(CORR)= -290.75210296 Delta=-4.97D-08 + NORM(A)= 0.10409662D+01 + CI/CC converged in 12 iterations to DelEn=-4.97D-08 Conv= 1.00D-07 ErrA1= 4.48D-06 Conv= 1.00D-05 + Largest amplitude= 3.07D-02 + Time for triples= 831.95 seconds. + T4(CCSD)= -0.26680725D-02 + T5(CCSD)= 0.55534674D-04 + CCSD(T)= -0.29075471550D+03 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 19:45:06 2019, MaxMem= 13421772800 cpu: 985.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) + Virtual (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) + (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) + (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) + (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) + (E) + The electronic state is 2-A1. + Alpha occ. eigenvalues -- -68.79605 -6.14456 -4.25677 -4.24744 -4.24744 + Alpha occ. eigenvalues -- -0.73116 -0.49506 -0.49506 -0.33468 + Alpha virt. eigenvalues -- 0.03897 0.06029 0.06029 0.07103 0.08969 + Alpha virt. eigenvalues -- 0.08969 0.14816 0.18228 0.18306 0.18306 + Alpha virt. eigenvalues -- 0.19939 0.19939 0.32183 0.36051 0.36051 + Alpha virt. eigenvalues -- 0.38112 0.38112 0.39065 0.43942 0.45413 + Alpha virt. eigenvalues -- 0.45413 0.49113 0.53047 0.53047 0.61563 + Alpha virt. eigenvalues -- 0.64924 0.64924 0.71461 0.77170 0.77170 + Alpha virt. eigenvalues -- 0.87649 0.97487 0.97487 1.10103 1.33053 + Alpha virt. eigenvalues -- 1.33053 1.78490 1.87133 1.87133 1.95721 + Alpha virt. eigenvalues -- 2.07949 2.07949 2.11879 2.29110 2.29110 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (E)--O (E)--O (A1)--O + Eigenvalues -- -68.79605 -6.14456 -4.25677 -4.24744 -4.24744 + 1 1 Si 1S 1.00085 -0.26463 0.00000 0.00000 -0.00012 + 2 2S -0.00309 1.03333 0.00000 0.00000 0.00067 + 3 3S 0.00077 0.03639 0.00000 0.00000 0.00028 + 4 4S -0.00047 -0.01562 0.00000 0.00000 -0.02434 + 5 5S 0.00077 0.02236 0.00000 0.00000 0.00437 + 6 6PX 0.00000 0.00000 0.00000 0.99431 0.00000 + 7 6PY 0.00000 0.00000 0.99431 0.00000 0.00000 + 8 6PZ 0.00000 -0.00024 0.00000 0.00000 0.99434 + 9 7PX 0.00000 0.00000 0.00000 0.02041 0.00000 + 10 7PY 0.00000 0.00000 0.02041 0.00000 0.00000 + 11 7PZ -0.00004 -0.00092 0.00000 0.00000 0.02028 + 12 8PX 0.00000 0.00000 0.00000 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+ 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00102 + 41 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 4 H 1S 0.00000 -0.00025 -0.00235 -0.00020 0.00002 + 47 2S 0.00000 -0.00235 -0.00233 -0.00076 0.00004 + 48 3S 0.00000 -0.00020 -0.00076 0.00010 0.00001 + 49 4PX 0.00000 0.00002 0.00004 0.00001 0.00000 + 50 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 5PX 0.00000 0.00018 0.00068 -0.00002 0.00000 + 53 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 4PY 0.00037 + 42 4PZ 0.00000 0.00024 + 43 5PX 0.00000 0.00000 0.00027 + 44 5PY 0.00000 0.00000 0.00000 0.00010 + 45 5PZ 0.00000 -0.00001 0.00000 0.00000 0.00002 + 46 4 H 1S 0.00000 0.00000 0.00018 0.00000 0.00000 + 47 2S 0.00000 0.00000 0.00068 0.00000 0.00000 + 48 3S 0.00000 0.00000 -0.00002 0.00000 0.00000 + 49 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 5PX 0.00000 0.00000 0.00011 0.00000 0.00000 + 53 5PY 0.00000 0.00000 0.00000 0.00002 0.00000 + 54 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 4 H 1S 0.35319 + 47 2S 0.12012 0.09583 + 48 3S 0.00488 0.00504 0.00091 + 49 4PX 0.00000 0.00000 0.00000 0.00102 + 50 4PY 0.00000 0.00000 0.00000 0.00000 0.00037 + 51 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 + 51 4PZ 0.00024 + 52 5PX 0.00000 0.00027 + 53 5PY 0.00000 0.00000 0.00010 + 54 5PZ -0.00001 0.00000 0.00000 0.00002 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Si 1S 2.00007 1.00004 1.00004 0.00000 + 2 2S 2.00247 1.00155 1.00092 0.00063 + 3 3S 0.74909 0.40609 0.34300 0.06309 + 4 4S 0.55313 0.33938 0.21374 0.12564 + 5 5S -0.05906 -0.03109 -0.02797 -0.00312 + 6 6PX 1.99244 0.99622 0.99622 0.00000 + 7 6PY 1.99244 0.99622 0.99622 0.00000 + 8 6PZ 1.99122 0.99684 0.99437 0.00247 + 9 7PX 0.50153 0.25076 0.25076 0.00000 + 10 7PY 0.50153 0.25076 0.25076 0.00000 + 11 7PZ 0.41310 0.39086 0.02224 0.36862 + 12 8PX 0.29522 0.14761 0.14761 0.00000 + 13 8PY 0.29522 0.14761 0.14761 0.00000 + 14 8PZ 0.38850 0.38012 0.00838 0.37175 + 15 9PX -0.00937 -0.00469 -0.00469 0.00000 + 16 9PY -0.00937 -0.00469 -0.00469 0.00000 + 17 9PZ 0.00959 0.00995 -0.00036 0.01031 + 18 10D 0 0.01932 0.01592 0.00340 0.01252 + 19 10D+1 0.02097 0.01048 0.01048 0.00000 + 20 10D-1 0.02097 0.01048 0.01048 0.00000 + 21 10D+2 0.05087 0.02544 0.02544 0.00000 + 22 10D-2 0.05087 0.02544 0.02544 0.00000 + 23 11D 0 0.00603 0.00602 0.00001 0.00602 + 24 11D+1 0.00405 0.00202 0.00202 0.00000 + 25 11D-1 0.00405 0.00202 0.00202 0.00000 + 26 11D+2 0.00750 0.00375 0.00375 0.00000 + 27 11D-2 0.00750 0.00375 0.00375 0.00000 + 28 2 H 1S 0.72062 0.36584 0.35478 0.01107 + 29 2S 0.31935 0.16174 0.15761 0.00413 + 30 3S 0.01860 0.00950 0.00910 0.00039 + 31 4PX 0.00074 0.00037 0.00037 0.00000 + 32 4PY 0.01027 0.00515 0.00512 0.00003 + 33 4PZ 0.00248 0.00186 0.00062 0.00124 + 34 5PX -0.00129 -0.00065 -0.00065 0.00000 + 35 5PY -0.00219 -0.00161 -0.00058 -0.00103 + 36 5PZ -0.00187 -0.00184 -0.00003 -0.00181 + 37 3 H 1S 0.72062 0.36584 0.35478 0.01107 + 38 2S 0.31935 0.16174 0.15761 0.00413 + 39 3S 0.01860 0.00950 0.00910 0.00039 + 40 4PX 0.00789 0.00396 0.00393 0.00002 + 41 4PY 0.00312 0.00156 0.00156 0.00001 + 42 4PZ 0.00248 0.00186 0.00062 0.00124 + 43 5PX -0.00196 -0.00137 -0.00060 -0.00077 + 44 5PY -0.00152 -0.00089 -0.00063 -0.00026 + 45 5PZ -0.00187 -0.00184 -0.00003 -0.00181 + 46 4 H 1S 0.72062 0.36584 0.35478 0.01107 + 47 2S 0.31935 0.16174 0.15761 0.00413 + 48 3S 0.01860 0.00950 0.00910 0.00039 + 49 4PX 0.00789 0.00396 0.00393 0.00002 + 50 4PY 0.00312 0.00156 0.00156 0.00001 + 51 4PZ 0.00248 0.00186 0.00062 0.00124 + 52 5PX -0.00196 -0.00137 -0.00060 -0.00077 + 53 5PY -0.00152 -0.00089 -0.00063 -0.00026 + 54 5PZ -0.00187 -0.00184 -0.00003 -0.00181 + Condensed to atoms (all electrons): + 1 2 3 4 + 1 Si 12.692754 0.369036 0.369036 0.369036 + 2 H 0.369036 0.711997 -0.007160 -0.007160 + 3 H 0.369036 -0.007160 0.711997 -0.007160 + 4 H 0.369036 -0.007160 -0.007160 0.711997 + Atomic-Atomic Spin Densities. + 1 2 3 4 + 1 Si 1.069533 -0.037207 -0.037207 -0.037207 + 2 H -0.037207 0.036353 0.007442 0.007442 + 3 H -0.037207 0.007442 0.036353 0.007442 + 4 H -0.037207 0.007442 0.007442 0.036353 + Mulliken charges and spin densities: + 1 2 + 1 Si 0.200139 0.957911 + 2 H -0.066713 0.014030 + 3 H -0.066713 0.014030 + 4 H -0.066713 0.014030 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Si 0.000000 1.000000 + Electronic spatial extent (au): = 59.6283 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -0.0175 Tot= 0.0175 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -16.2129 YY= -16.2129 ZZ= -16.5372 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.1081 YY= 0.1081 ZZ= -0.2162 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= -0.9831 ZZZ= -2.1500 XYY= 0.0000 + XXY= 0.9831 XXZ= 0.4168 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.4168 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -43.5905 YYYY= -43.5905 ZZZZ= -33.8645 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.2264 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -14.5302 XXZZ= -12.8225 YYZZ= -12.8225 + XXYZ= 0.2264 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.561722606086D+01 E-N=-7.240084389129D+02 KE= 2.905707081006D+02 + Symmetry A' KE= 2.645330852825D+02 + Symmetry A" KE= 2.603762281808D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -68.796050 92.241191 + 2 (A1)--O -6.144562 13.243166 + 3 (E)--O -4.256774 12.194974 + 4 (E)--O -4.247443 12.194974 + 5 (A1)--O -4.247443 12.196153 + 6 (A1)--O -0.731160 1.057252 + 7 (E)--O -0.495063 0.823838 + 8 (E)--O -0.495063 0.823838 + 9 (A1)--O -0.334680 1.019938 + 10 (A1)--V 0.038970 0.104204 + 11 (E)--V 0.060288 0.082713 + 12 (E)--V 0.060288 0.082713 + 13 (A1)--V 0.071034 0.120157 + 14 (E)--V 0.089695 0.142624 + 15 (E)--V 0.089695 0.142624 + 16 (A1)--V 0.148164 0.272774 + 17 (A1)--V 0.182284 0.607725 + 18 (E)--V 0.183062 0.484634 + 19 (E)--V 0.183062 0.484634 + 20 (E)--V 0.199394 0.294753 + 21 (E)--V 0.199394 0.294753 + 22 (A1)--V 0.321827 0.641600 + 23 (E)--V 0.360509 0.551349 + 24 (E)--V 0.360509 0.551349 + 25 (E)--V 0.381122 0.643906 + 26 (E)--V 0.381122 0.643906 + 27 (A1)--V 0.390647 0.712941 + 28 (A2)--V 0.439418 0.505377 + 29 (E)--V 0.454128 0.533447 + 30 (E)--V 0.454128 0.533447 + 31 (A1)--V 0.491131 0.640100 + 32 (E)--V 0.530474 0.667352 + 33 (E)--V 0.530474 0.667352 + 34 (A1)--V 0.615634 1.547216 + 35 (E)--V 0.649236 1.409657 + 36 (E)--V 0.649236 1.409657 + 37 (A1)--V 0.714611 1.694936 + 38 (E)--V 0.771697 1.108829 + 39 (E)--V 0.771697 1.108829 + 40 (A1)--V 0.876487 1.744323 + 41 (E)--V 0.974872 2.094022 + 42 (E)--V 0.974872 2.094022 + 43 (A1)--V 1.101026 1.770276 + 44 (E)--V 1.330527 2.102860 + 45 (E)--V 1.330527 2.102860 + 46 (A2)--V 1.784901 2.125995 + 47 (E)--V 1.871328 2.221157 + 48 (E)--V 1.871328 2.221157 + 49 (A1)--V 1.957206 2.322395 + 50 (E)--V 2.079488 2.431912 + 51 (E)--V 2.079488 2.431912 + 52 (A1)--V 2.118786 2.911097 + 53 (E)--V 2.291097 3.229818 + 54 (E)--V 2.291097 3.229818 + Total kinetic energy from orbitals= 2.915906465250D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Si(29) 0.52891 -470.06086 -167.72940 -156.79542 + 2 H(1) 0.00656 29.30287 10.45599 9.77439 + 3 H(1) 0.00656 29.30287 10.45599 9.77439 + 4 H(1) 0.00656 29.30287 10.45599 9.77439 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.671839 -0.671839 1.343679 + 2 Atom -0.016289 0.009805 0.006483 + 3 Atom 0.003282 -0.009765 0.006483 + 4 Atom 0.003282 -0.009765 0.006483 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 -0.011094 + 3 Atom -0.011299 -0.009607 0.005547 + 4 Atom 0.011299 0.009607 0.005547 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.6718 71.271 25.431 23.774 0.9148 -0.4039 0.0000 + 1 Si(29) Bbb -0.6718 71.271 25.431 23.774 0.4039 0.9148 0.0000 + Bcc 1.3437 -142.543 -50.863 -47.547 0.0000 0.0000 1.0000 + + Baa -0.0163 -8.691 -3.101 -2.899 1.0000 0.0000 0.0000 + 2 H(1) Bbb -0.0031 -1.640 -0.585 -0.547 0.0000 0.6527 0.7577 + Bcc 0.0194 10.330 3.686 3.446 0.0000 0.7577 -0.6527 + + Baa -0.0163 -8.691 -3.101 -2.899 0.5000 0.8660 0.0000 + 3 H(1) Bbb -0.0031 -1.640 -0.585 -0.547 0.5652 -0.3263 0.7577 + Bcc 0.0194 10.330 3.686 3.446 0.6561 -0.3788 -0.6527 + + Baa -0.0163 -8.691 -3.101 -2.899 -0.5000 0.8660 0.0000 + 4 H(1) Bbb -0.0031 -1.640 -0.585 -0.547 -0.5652 -0.3263 0.7577 + Bcc 0.0194 10.330 3.686 3.446 0.6561 0.3788 0.6527 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 19:45:06 2019, MaxMem= 13421772800 cpu: 6.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\H3Si1(2)\LOOS\04-Apr- + 2019\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,2\Si\X,1,1.\H + ,1,1.48480778,2,107.89090342\H,1,1.48480778,2,107.89090342,3,120.,0\H, + 1,1.48480778,2,107.89090342,3,-120.,0\\Version=ES64L-G09RevD.01\State= + 2-A1\HF=-290.6244047\MP2=-290.7243444\MP3=-290.7463265\PUHF=-290.62440 + 47\PMP2-0=-290.7243444\MP4SDQ=-290.750882\CCSD=-290.752103\CCSD(T)=-29 + 0.7547155\RMSD=4.049e-09\PG=C03V [C3(Si1),3SGV(H1)]\\@ + + + The impersonal hand of government can + never replace the helping hand of a neighbor. + -- Hubert H. Humphrey + Job cpu time: 0 days 0 hours 17 minutes 9.5 seconds. + File lengths (MBytes): RWF= 92 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 19:45:06 2019. diff --git a/G09/Large_core/Molecules/avdz/SiH4.out b/G09/Large_core/Molecules/avdz/SiH4.out new file mode 100644 index 0000000..4e1a54a --- /dev/null +++ b/G09/Large_core/Molecules/avdz/SiH4.out @@ -0,0 +1,3103 @@ + Entering Gaussian System, Link 0=g09 + Input=SiH4.inp + Output=SiH4.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-115107.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 115108. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 19:45:07 2019, MaxMem= 13421772800 cpu: 2.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Si + H 1 R + H 1 R 2 109.47122 + H 1 R 2 109.47122 3 120. 0 + H 1 R 2 109.47122 3 -120. 0 + Variables: + R 1.48242 + + 3 tetrahedral angles replaced. + NAtoms= 5 NQM= 5 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + 3 tetrahedral angles replaced. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 + IAtWgt= 28 1 1 1 1 + AtmWgt= 27.9769284 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 14.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Thu Apr 4 19:45:07 2019, MaxMem= 13421772800 cpu: 1.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.482420 + 3 1 0 1.397639 0.000000 -0.494140 + 4 1 0 -0.698819 -1.210391 -0.494140 + 5 1 0 -0.698819 1.210391 -0.494140 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 Si 0.000000 + 2 H 1.482420 0.000000 + 3 H 1.482420 2.420781 0.000000 + 4 H 1.482420 2.420781 2.420781 0.000000 + 5 H 1.482420 2.420781 2.420781 2.420781 0.000000 + Stoichiometry H4Si + Framework group TD[O(Si),4C3(H)] + Deg. of freedom 1 + Full point group TD NOp 24 + Largest Abelian subgroup D2 NOp 4 + Largest concise Abelian subgroup D2 NOp 4 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + 2 1 0 0.855876 0.855876 0.855876 + 3 1 0 -0.855876 -0.855876 0.855876 + 4 1 0 -0.855876 0.855876 -0.855876 + 5 1 0 0.855876 -0.855876 -0.855876 + --------------------------------------------------------------------- + Rotational constants (GHZ): 85.5698698 85.5698698 85.5698698 + Leave Link 202 at Thu Apr 4 19:45:07 2019, MaxMem= 13421772800 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 10 primitive shells out of 81 were deleted. + AO basis set (Overlap normalization): + Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.7886000000D+05 0.2702091351D-03 + 0.1182000000D+05 0.2095396936D-02 + 0.2692000000D+04 0.1084122576D-01 + 0.7634000000D+03 0.4363783127D-01 + 0.2496000000D+03 0.1375247993D+00 + 0.9028000000D+02 0.3163244534D+00 + 0.3529000000D+02 0.4179629285D+00 + 0.1451000000D+02 0.2098882371D+00 + 0.4053000000D+01 0.1615411384D-01 + Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.2692000000D+04 -0.6381459875D-04 + 0.7634000000D+03 -0.2017358541D-03 + 0.2496000000D+03 -0.3736158831D-02 + 0.9028000000D+02 -0.1629459583D-01 + 0.3529000000D+02 -0.8316291647D-01 + 0.1451000000D+02 -0.4542923975D-01 + 0.4053000000D+01 0.5166796286D+00 + 0.1482000000D+01 0.5842349871D+00 + Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.2692000000D+04 -0.2564766326D-05 + 0.7634000000D+03 0.9059832756D-05 + 0.9028000000D+02 0.5287894452D-03 + 0.3529000000D+02 0.1972166806D-02 + 0.1451000000D+02 0.4312525404D-02 + 0.4053000000D+01 -0.6824649980D-01 + 0.1482000000D+01 -0.3481863201D+00 + 0.2517000000D+00 0.1169658641D+01 + Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.9243000000D-01 0.1000000000D+01 + Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.3320000000D-01 0.1000000000D+01 + Atom Si1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 + 0.3159000000D+03 0.3948866915D-02 + 0.7442000000D+02 0.3004244620D-01 + 0.2348000000D+02 0.1279721966D+00 + 0.8488000000D+01 0.3227405721D+00 + 0.3217000000D+01 0.4587505918D+00 + 0.1229000000D+01 0.2686619932D+00 + Atom Si1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 + 0.7442000000D+02 0.4294247736D-03 + 0.2348000000D+02 -0.1915009785D-02 + 0.8488000000D+01 0.1313176898D-02 + 0.3217000000D+01 -0.3749655624D-01 + 0.1229000000D+01 0.7285614267D-01 + 0.2964000000D+00 0.9672092266D+00 + Atom Si1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.8768000000D-01 0.1000000000D+01 + Atom Si1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 + 0.2500000000D-01 0.1000000000D+01 + Atom Si1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 + 0.2750000000D+00 0.1000000000D+01 + Atom Si1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 + 0.8230000000D-01 0.1000000000D+01 + Atom H2 Shell 12 S 3 bf 28 - 28 1.617370308717 1.617370308717 1.617370308717 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H2 Shell 13 S 1 bf 29 - 29 1.617370308717 1.617370308717 1.617370308717 + 0.1220000000D+00 0.1000000000D+01 + Atom H2 Shell 14 S 1 bf 30 - 30 1.617370308717 1.617370308717 1.617370308717 + 0.2974000000D-01 0.1000000000D+01 + Atom H2 Shell 15 P 1 bf 31 - 33 1.617370308717 1.617370308717 1.617370308717 + 0.7270000000D+00 0.1000000000D+01 + Atom H2 Shell 16 P 1 bf 34 - 36 1.617370308717 1.617370308717 1.617370308717 + 0.1410000000D+00 0.1000000000D+01 + Atom H3 Shell 17 S 3 bf 37 - 37 -1.617370308717 -1.617370308717 1.617370308717 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H3 Shell 18 S 1 bf 38 - 38 -1.617370308717 -1.617370308717 1.617370308717 + 0.1220000000D+00 0.1000000000D+01 + Atom H3 Shell 19 S 1 bf 39 - 39 -1.617370308717 -1.617370308717 1.617370308717 + 0.2974000000D-01 0.1000000000D+01 + Atom H3 Shell 20 P 1 bf 40 - 42 -1.617370308717 -1.617370308717 1.617370308717 + 0.7270000000D+00 0.1000000000D+01 + Atom H3 Shell 21 P 1 bf 43 - 45 -1.617370308717 -1.617370308717 1.617370308717 + 0.1410000000D+00 0.1000000000D+01 + Atom H4 Shell 22 S 3 bf 46 - 46 -1.617370308717 1.617370308717 -1.617370308717 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H4 Shell 23 S 1 bf 47 - 47 -1.617370308717 1.617370308717 -1.617370308717 + 0.1220000000D+00 0.1000000000D+01 + Atom H4 Shell 24 S 1 bf 48 - 48 -1.617370308717 1.617370308717 -1.617370308717 + 0.2974000000D-01 0.1000000000D+01 + Atom H4 Shell 25 P 1 bf 49 - 51 -1.617370308717 1.617370308717 -1.617370308717 + 0.7270000000D+00 0.1000000000D+01 + Atom H4 Shell 26 P 1 bf 52 - 54 -1.617370308717 1.617370308717 -1.617370308717 + 0.1410000000D+00 0.1000000000D+01 + Atom H5 Shell 27 S 3 bf 55 - 55 1.617370308717 -1.617370308717 -1.617370308717 + 0.1301000000D+02 0.3349872639D-01 + 0.1962000000D+01 0.2348008012D+00 + 0.4446000000D+00 0.8136829579D+00 + Atom H5 Shell 28 S 1 bf 56 - 56 1.617370308717 -1.617370308717 -1.617370308717 + 0.1220000000D+00 0.1000000000D+01 + Atom H5 Shell 29 S 1 bf 57 - 57 1.617370308717 -1.617370308717 -1.617370308717 + 0.2974000000D-01 0.1000000000D+01 + Atom H5 Shell 30 P 1 bf 58 - 60 1.617370308717 -1.617370308717 -1.617370308717 + 0.7270000000D+00 0.1000000000D+01 + Atom H5 Shell 31 P 1 bf 61 - 63 1.617370308717 -1.617370308717 -1.617370308717 + 0.1410000000D+00 0.1000000000D+01 + There are 20 symmetry adapted cartesian basis functions of A symmetry. + There are 15 symmetry adapted cartesian basis functions of B1 symmetry. + There are 15 symmetry adapted cartesian basis functions of B2 symmetry. + There are 15 symmetry adapted cartesian basis functions of B3 symmetry. + There are 18 symmetry adapted basis functions of A symmetry. + There are 15 symmetry adapted basis functions of B1 symmetry. + There are 15 symmetry adapted basis functions of B2 symmetry. + There are 15 symmetry adapted basis functions of B3 symmetry. + 63 basis functions, 125 primitive gaussians, 65 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 21.3018226145 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 19:45:07 2019, MaxMem= 13421772800 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 63 RedAO= T EigKep= 3.80D-04 NBF= 18 15 15 15 + NBsUse= 63 1.00D-06 EigRej= -1.00D+00 NBFU= 18 15 15 15 + Leave Link 302 at Thu Apr 4 19:45:07 2019, MaxMem= 13421772800 cpu: 3.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 19:45:07 2019, MaxMem= 13421772800 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.50D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -291.018596019029 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) + Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) + (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) + (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T2) (T2) + (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T2) + (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E) + (E) (T2) (T2) (T2) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Thu Apr 4 19:45:07 2019, MaxMem= 13421772800 cpu: 4.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2941792. + IVT= 34193 IEndB= 34193 NGot= 13421772800 MDV= 13420714183 + LenX= 13420714183 LenY= 13420709517 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2016 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -291.218938207888 + DIIS: error= 3.01D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -291.218938207888 IErMin= 1 ErrMin= 3.01D-02 + ErrMax= 3.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-02 BMatP= 3.42D-02 + IDIUse=3 WtCom= 6.99D-01 WtEn= 3.01D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.554 Goal= None Shift= 0.000 + GapD= 0.554 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=7.81D-03 MaxDP=1.89D-01 OVMax= 4.44D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -291.242585940042 Delta-E= -0.023647732154 Rises=F Damp=F + DIIS: error= 2.45D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -291.242585940042 IErMin= 2 ErrMin= 2.45D-03 + ErrMax= 2.45D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-04 BMatP= 3.42D-02 + IDIUse=3 WtCom= 9.76D-01 WtEn= 2.45D-02 + Coeff-Com: -0.576D-01 0.106D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.562D-01 0.106D+01 + Gap= 0.523 Goal= None Shift= 0.000 + RMSDP=1.40D-03 MaxDP=3.20D-02 DE=-2.36D-02 OVMax= 8.24D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -291.243175301894 Delta-E= -0.000589361852 Rises=F Damp=F + DIIS: error= 7.52D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -291.243175301894 IErMin= 3 ErrMin= 7.52D-04 + ErrMax= 7.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-05 BMatP= 3.60D-04 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.52D-03 + Coeff-Com: 0.610D-02-0.194D+00 0.119D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.605D-02-0.193D+00 0.119D+01 + Gap= 0.521 Goal= None Shift= 0.000 + RMSDP=3.37D-04 MaxDP=7.68D-03 DE=-5.89D-04 OVMax= 2.91D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -291.243219043501 Delta-E= -0.000043741607 Rises=F Damp=F + DIIS: error= 1.69D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -291.243219043501 IErMin= 4 ErrMin= 1.69D-04 + ErrMax= 1.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-07 BMatP= 1.42D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03 + Coeff-Com: 0.440D-03-0.240D-01-0.812D-01 0.110D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.439D-03-0.240D-01-0.810D-01 0.110D+01 + Gap= 0.522 Goal= None Shift= 0.000 + RMSDP=4.80D-05 MaxDP=1.07D-03 DE=-4.37D-05 OVMax= 7.24D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -291.243221147403 Delta-E= -0.000002103902 Rises=F Damp=F + DIIS: error= 2.69D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -291.243221147403 IErMin= 5 ErrMin= 2.69D-05 + ErrMax= 2.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-08 BMatP= 6.33D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.871D-04 0.867D-02-0.201D-01-0.191D+00 0.120D+01 + Coeff: -0.871D-04 0.867D-02-0.201D-01-0.191D+00 0.120D+01 + Gap= 0.522 Goal= None Shift= 0.000 + RMSDP=5.72D-06 MaxDP=6.83D-05 DE=-2.10D-06 OVMax= 1.40D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -291.243221212883 Delta-E= -0.000000065480 Rises=F Damp=F + DIIS: error= 3.19D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -291.243221212883 IErMin= 6 ErrMin= 3.19D-06 + ErrMax= 3.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-10 BMatP= 1.64D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.178D-04-0.173D-02 0.669D-02 0.222D-01-0.271D+00 0.124D+01 + Coeff: 0.178D-04-0.173D-02 0.669D-02 0.222D-01-0.271D+00 0.124D+01 + Gap= 0.522 Goal= None Shift= 0.000 + RMSDP=1.85D-06 MaxDP=2.64D-05 DE=-6.55D-08 OVMax= 1.48D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -291.243221213769 Delta-E= -0.000000000886 Rises=F Damp=F + DIIS: error= 2.31D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -291.243221213769 IErMin= 7 ErrMin= 2.31D-07 + ErrMax= 2.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-12 BMatP= 2.86D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.933D-06 0.170D-03-0.787D-03-0.134D-02 0.294D-01-0.195D+00 + Coeff-Com: 0.117D+01 + Coeff: -0.933D-06 0.170D-03-0.787D-03-0.134D-02 0.294D-01-0.195D+00 + Coeff: 0.117D+01 + Gap= 0.522 Goal= None Shift= 0.000 + RMSDP=1.24D-07 MaxDP=1.59D-06 DE=-8.86D-10 OVMax= 1.09D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -291.243221213775 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 1.24D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -291.243221213775 IErMin= 8 ErrMin= 1.24D-08 + ErrMax= 1.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-15 BMatP= 1.71D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.146D-06-0.131D-04 0.710D-04 0.504D-05-0.210D-02 0.164D-01 + Coeff-Com: -0.133D+00 0.112D+01 + Coeff: 0.146D-06-0.131D-04 0.710D-04 0.504D-05-0.210D-02 0.164D-01 + Coeff: -0.133D+00 0.112D+01 + Gap= 0.522 Goal= None Shift= 0.000 + RMSDP=7.19D-09 MaxDP=6.41D-08 DE=-6.37D-12 OVMax= 5.57D-08 + + SCF Done: E(ROHF) = -291.243221214 A.U. after 8 cycles + NFock= 8 Conv=0.72D-08 -V/T= 2.0002 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 2.911756908893D+02 PE=-7.366220196004D+02 EE= 1.329012848828D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Thu Apr 4 19:45:08 2019, MaxMem= 13421772800 cpu: 11.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 24 NOp2=4 NOpUse= 24 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.50D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.04D-04 + Largest core mixing into a valence orbital is 8.95D-05 + Largest valence mixing into a core orbital is 2.04D-04 + Largest core mixing into a valence orbital is 8.95D-05 + Range of M.O.s used for correlation: 6 63 + NBasis= 63 NAE= 9 NBE= 9 NFC= 5 NFV= 0 + NROrb= 58 NOA= 4 NOB= 4 NVA= 54 NVB= 54 + + **** Warning!!: The largest alpha MO coefficient is 0.33054333D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.33054333D+02 + + Singles contribution to E2= -0.2379030351D-15 + Leave Link 801 at Thu Apr 4 19:45:08 2019, MaxMem= 13421772800 cpu: 4.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 13421510737 + LASXX= 91455 LTotXX= 91455 LenRXX= 188173 + LTotAB= 96718 MaxLAS= 218544 LenRXY= 0 + NonZer= 279628 LenScr= 786432 LnRSAI= 218544 + LnScr1= 720896 LExtra= 0 Total= 1914045 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 4 LenV= 13421510737 + LASXX= 91455 LTotXX= 91455 LenRXX= 175401 + LTotAB= 83946 MaxLAS= 218544 LenRXY= 0 + NonZer= 266856 LenScr= 786432 LnRSAI= 218544 + LnScr1= 720896 LExtra= 0 Total= 1901273 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.3331196884D-02 E2= -0.6378841507D-02 + alpha-beta T2 = 0.4631913695D-01 E2= -0.1089669596D+00 + beta-beta T2 = 0.3331196884D-02 E2= -0.6378841507D-02 + ANorm= 0.1026148883D+01 + E2 = -0.1217246426D+00 EUMP2 = -0.29136494585640D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.29124322121D+03 E(PMP2)= -0.29136494586D+03 + Leave Link 804 at Thu Apr 4 19:45:08 2019, MaxMem= 13421772800 cpu: 5.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2860557. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2016 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + MP4(R+Q)= 0.27934204D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.6405399D-02 conv= 1.00D-05. + RLE energy= -0.1195309390 + E3= -0.25700240D-01 EROMP3= -0.29139064610D+03 + E4(SDQ)= -0.50622406D-02 ROMP4(SDQ)= -0.29139570834D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.11949068 E(Corr)= -291.36271189 + NORM(A)= 0.10250806D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.5784232D-01 conv= 1.00D-05. + RLE energy= -0.1263490801 + DE(Corr)= -0.14479261 E(CORR)= -291.38801383 Delta=-2.53D-02 + NORM(A)= 0.10281450D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.0815615D-01 conv= 1.00D-05. + RLE energy= -0.1322502371 + DE(Corr)= -0.14645821 E(CORR)= -291.38967942 Delta=-1.67D-03 + NORM(A)= 0.10312282D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.6269362D-01 conv= 1.00D-05. + RLE energy= -0.1474955532 + DE(Corr)= -0.14804603 E(CORR)= -291.39126724 Delta=-1.59D-03 + NORM(A)= 0.10401384D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 4.6162368D-02 conv= 1.00D-05. + RLE energy= -0.1565209059 + DE(Corr)= -0.15198486 E(CORR)= -291.39520607 Delta=-3.94D-03 + NORM(A)= 0.10461709D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.3198116D-02 conv= 1.00D-05. + RLE energy= -0.1534635716 + DE(Corr)= -0.15425806 E(CORR)= -291.39747927 Delta=-2.27D-03 + NORM(A)= 0.10440904D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 4.7790037D-04 conv= 1.00D-05. + RLE energy= -0.1535000117 + DE(Corr)= -0.15349136 E(CORR)= -291.39671257 Delta= 7.67D-04 + NORM(A)= 0.10441233D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 9.6700270D-05 conv= 1.00D-05. + RLE energy= -0.1535034023 + DE(Corr)= -0.15350194 E(CORR)= -291.39672315 Delta=-1.06D-05 + NORM(A)= 0.10441266D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.6724840D-05 conv= 1.00D-05. + RLE energy= -0.1535025396 + DE(Corr)= -0.15350279 E(CORR)= -291.39672401 Delta=-8.54D-07 + NORM(A)= 0.10441261D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 5.8117189D-06 conv= 1.00D-05. + RLE energy= -0.1535025693 + DE(Corr)= -0.15350257 E(CORR)= -291.39672378 Delta= 2.21D-07 + NORM(A)= 0.10441261D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.8331240D-06 conv= 1.00D-05. + RLE energy= -0.1535025674 + DE(Corr)= -0.15350257 E(CORR)= -291.39672378 Delta= 1.46D-09 + NORM(A)= 0.10441261D+01 + CI/CC converged in 11 iterations to DelEn= 1.46D-09 Conv= 1.00D-07 ErrA1= 1.83D-06 Conv= 1.00D-05 + Largest amplitude= 2.02D-02 + Time for triples= 3130.08 seconds. + T4(CCSD)= -0.29500382D-02 + T5(CCSD)= 0.63679787D-04 + CCSD(T)= -0.29139961014D+03 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 19:47:32 2019, MaxMem= 13421772800 cpu: 3319.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) + Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) + (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) + (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2) + (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (T2) + (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) + (A1) (T2) (T2) (T2) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -68.78485 -6.13317 -4.23919 -4.23919 -4.23919 + Alpha occ. eigenvalues -- -0.73259 -0.48457 -0.48457 -0.48457 + Alpha virt. eigenvalues -- 0.03723 0.06085 0.06085 0.06085 0.09081 + Alpha virt. eigenvalues -- 0.09081 0.09081 0.16643 0.19159 0.19159 + Alpha virt. eigenvalues -- 0.19159 0.19978 0.19978 0.28985 0.36112 + Alpha virt. eigenvalues -- 0.36112 0.36112 0.38129 0.38129 0.38129 + Alpha virt. eigenvalues -- 0.44421 0.44421 0.44421 0.50181 0.50181 + Alpha virt. eigenvalues -- 0.58114 0.58114 0.58114 0.61783 0.66062 + Alpha virt. eigenvalues -- 0.66062 0.66062 0.74047 0.84486 0.84486 + Alpha virt. eigenvalues -- 0.98612 0.98612 0.98612 1.09253 1.36380 + Alpha virt. eigenvalues -- 1.36380 1.36380 1.78873 1.78873 1.78873 + Alpha virt. eigenvalues -- 1.99802 1.99802 1.99802 2.14044 2.14044 + Alpha virt. eigenvalues -- 2.15406 2.30456 2.30456 2.30456 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O + Eigenvalues -- -68.78485 -6.13317 -4.23919 -4.23919 -4.23919 + 1 1 Si 1S 1.00084 -0.26459 0.00000 0.00000 0.00000 + 2 2S -0.00308 1.03327 0.00000 0.00000 0.00000 + 3 3S 0.00080 0.03703 0.00000 0.00000 0.00000 + 4 4S -0.00064 -0.00820 0.00000 0.00000 0.00000 + 5 5S 0.00092 0.02311 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.99424 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.99424 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.99424 + 9 7PX 0.00000 0.00000 0.02077 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.02077 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.02077 + 12 8PX 0.00000 0.00000 0.00646 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00646 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00646 + 15 9PX 0.00000 0.00000 0.00166 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00166 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00166 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00091 0.00000 + 20 10D-1 0.00000 0.00000 0.00091 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00091 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00210 0.00000 + 25 11D-1 0.00000 0.00000 0.00210 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00210 + 28 2 H 1S -0.00003 0.00000 0.00108 0.00108 0.00108 + 29 2S -0.00002 -0.00373 -0.00702 -0.00702 -0.00702 + 30 3S -0.00018 -0.00454 -0.00187 -0.00187 -0.00187 + 31 4PX 0.00003 0.00011 -0.00028 -0.00033 -0.00033 + 32 4PY 0.00003 0.00011 -0.00033 -0.00028 -0.00033 + 33 4PZ 0.00003 0.00011 -0.00033 -0.00033 -0.00028 + 34 5PX 0.00002 0.00136 0.00129 0.00187 0.00187 + 35 5PY 0.00002 0.00136 0.00187 0.00129 0.00187 + 36 5PZ 0.00002 0.00136 0.00187 0.00187 0.00129 + 37 3 H 1S -0.00003 0.00000 -0.00108 -0.00108 0.00108 + 38 2S -0.00002 -0.00373 0.00702 0.00702 -0.00702 + 39 3S -0.00018 -0.00454 0.00187 0.00187 -0.00187 + 40 4PX -0.00003 -0.00011 -0.00028 -0.00033 0.00033 + 41 4PY -0.00003 -0.00011 -0.00033 -0.00028 0.00033 + 42 4PZ 0.00003 0.00011 0.00033 0.00033 -0.00028 + 43 5PX -0.00002 -0.00136 0.00129 0.00187 -0.00187 + 44 5PY -0.00002 -0.00136 0.00187 0.00129 -0.00187 + 45 5PZ 0.00002 0.00136 -0.00187 -0.00187 0.00129 + 46 4 H 1S -0.00003 0.00000 -0.00108 0.00108 -0.00108 + 47 2S -0.00002 -0.00373 0.00702 -0.00702 0.00702 + 48 3S -0.00018 -0.00454 0.00187 -0.00187 0.00187 + 49 4PX -0.00003 -0.00011 -0.00028 0.00033 -0.00033 + 50 4PY 0.00003 0.00011 0.00033 -0.00028 0.00033 + 51 4PZ -0.00003 -0.00011 -0.00033 0.00033 -0.00028 + 52 5PX -0.00002 -0.00136 0.00129 -0.00187 0.00187 + 53 5PY 0.00002 0.00136 -0.00187 0.00129 -0.00187 + 54 5PZ -0.00002 -0.00136 0.00187 -0.00187 0.00129 + 55 5 H 1S -0.00003 0.00000 0.00108 -0.00108 -0.00108 + 56 2S -0.00002 -0.00373 -0.00702 0.00702 0.00702 + 57 3S -0.00018 -0.00454 -0.00187 0.00187 0.00187 + 58 4PX 0.00003 0.00011 -0.00028 0.00033 0.00033 + 59 4PY -0.00003 -0.00011 0.00033 -0.00028 -0.00033 + 60 4PZ -0.00003 -0.00011 0.00033 -0.00033 -0.00028 + 61 5PX 0.00002 0.00136 0.00129 -0.00187 -0.00187 + 62 5PY -0.00002 -0.00136 -0.00187 0.00129 0.00187 + 63 5PZ -0.00002 -0.00136 -0.00187 0.00187 0.00129 + 6 7 8 9 10 + (A1)--O (T2)--O (T2)--O (T2)--O (A1)--V + Eigenvalues -- -0.73259 -0.48457 -0.48457 -0.48457 0.03723 + 1 1 Si 1S 0.05563 0.00000 0.00000 0.00000 0.01561 + 2 2S -0.22493 0.00000 0.00000 0.00000 -0.01908 + 3 3S 0.40742 0.00000 0.00000 0.00000 0.22517 + 4 4S 0.16380 0.00000 0.00000 0.00000 -0.99511 + 5 5S -0.01956 0.00000 0.00000 0.00000 5.44390 + 6 6PX 0.00000 -0.15937 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 -0.15937 0.00000 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 -0.15937 0.00000 + 9 7PX 0.00000 0.33433 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.33433 0.00000 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.33433 0.00000 + 12 8PX 0.00000 0.19797 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.19797 0.00000 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.19797 0.00000 + 15 9PX 0.00000 -0.01201 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 -0.01201 0.00000 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 -0.01201 0.00000 + 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.09165 0.00000 0.00000 + 20 10D-1 0.00000 0.09165 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.09165 0.00000 + 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.01873 0.00000 0.00000 + 25 11D-1 0.00000 0.01873 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.01873 0.00000 + 28 2 H 1S 0.17326 0.22308 0.22308 0.22308 0.00208 + 29 2S 0.07776 0.10961 0.10961 0.10961 0.13943 + 30 3S 0.00439 0.00897 0.00897 0.00897 -1.60927 + 31 4PX -0.00998 -0.00366 -0.00852 -0.00852 -0.00299 + 32 4PY -0.00998 -0.00852 -0.00366 -0.00852 -0.00299 + 33 4PZ -0.00998 -0.00852 -0.00852 -0.00366 -0.00299 + 34 5PX -0.00503 -0.00084 0.00202 0.00202 -0.03984 + 35 5PY -0.00503 0.00202 -0.00084 0.00202 -0.03984 + 36 5PZ -0.00503 0.00202 0.00202 -0.00084 -0.03984 + 37 3 H 1S 0.17326 -0.22308 -0.22308 0.22308 0.00208 + 38 2S 0.07776 -0.10961 -0.10961 0.10961 0.13943 + 39 3S 0.00439 -0.00897 -0.00897 0.00897 -1.60927 + 40 4PX 0.00998 -0.00366 -0.00852 0.00852 0.00299 + 41 4PY 0.00998 -0.00852 -0.00366 0.00852 0.00299 + 42 4PZ -0.00998 0.00852 0.00852 -0.00366 -0.00299 + 43 5PX 0.00503 -0.00084 0.00202 -0.00202 0.03984 + 44 5PY 0.00503 0.00202 -0.00084 -0.00202 0.03984 + 45 5PZ -0.00503 -0.00202 -0.00202 -0.00084 -0.03984 + 46 4 H 1S 0.17326 -0.22308 0.22308 -0.22308 0.00208 + 47 2S 0.07776 -0.10961 0.10961 -0.10961 0.13943 + 48 3S 0.00439 -0.00897 0.00897 -0.00897 -1.60927 + 49 4PX 0.00998 -0.00366 0.00852 -0.00852 0.00299 + 50 4PY -0.00998 0.00852 -0.00366 0.00852 -0.00299 + 51 4PZ 0.00998 -0.00852 0.00852 -0.00366 0.00299 + 52 5PX 0.00503 -0.00084 -0.00202 0.00202 0.03984 + 53 5PY -0.00503 -0.00202 -0.00084 -0.00202 -0.03984 + 54 5PZ 0.00503 0.00202 -0.00202 -0.00084 0.03984 + 55 5 H 1S 0.17326 0.22308 -0.22308 -0.22308 0.00208 + 56 2S 0.07776 0.10961 -0.10961 -0.10961 0.13943 + 57 3S 0.00439 0.00897 -0.00897 -0.00897 -1.60927 + 58 4PX -0.00998 -0.00366 0.00852 0.00852 -0.00299 + 59 4PY 0.00998 0.00852 -0.00366 -0.00852 0.00299 + 60 4PZ 0.00998 0.00852 -0.00852 -0.00366 0.00299 + 61 5PX -0.00503 -0.00084 -0.00202 -0.00202 -0.03984 + 62 5PY 0.00503 -0.00202 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0.00210 0.00210 0.00000 + 59 4PY 0.00419 0.00210 0.00210 0.00000 + 60 4PZ 0.00419 0.00210 0.00210 0.00000 + 61 5PX 0.00105 0.00052 0.00052 0.00000 + 62 5PY 0.00105 0.00052 0.00052 0.00000 + 63 5PZ 0.00105 0.00052 0.00052 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 + 1 Si 11.997817 0.411281 0.411281 0.411281 0.411281 + 2 H 0.411281 0.701130 -0.007716 -0.007716 -0.007716 + 3 H 0.411281 -0.007716 0.701130 -0.007716 -0.007716 + 4 H 0.411281 -0.007716 -0.007716 0.701130 -0.007716 + 5 H 0.411281 -0.007716 -0.007716 -0.007716 0.701130 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 + 1 Si 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Si 0.357057 0.000000 + 2 H -0.089264 0.000000 + 3 H -0.089264 0.000000 + 4 H -0.089264 0.000000 + 5 H -0.089264 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Si 0.000000 0.000000 + Electronic spatial extent (au): = 69.0026 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -16.8631 YY= -16.8631 ZZ= -16.8631 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0000 YY= 0.0000 ZZ= 0.0000 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= -1.4000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -43.5234 YYYY= -43.5234 ZZZZ= -43.5234 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -14.3201 XXZZ= -14.3201 YYZZ= -14.3201 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.130182261446D+01 E-N=-7.366220196091D+02 KE= 2.911756908893D+02 + Symmetry A KE= 2.130841505847D+02 + Symmetry B1 KE= 2.603051343487D+01 + Symmetry B2 KE= 2.603051343487D+01 + Symmetry B3 KE= 2.603051343487D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -68.784852 92.240618 + 2 (A1)--O -6.133170 13.239671 + 3 (T2)--O -4.239189 12.193449 + 4 (T2)--O -4.239189 12.193449 + 5 (T2)--O -4.239189 12.193449 + 6 (A1)--O -0.732592 1.061785 + 7 (T2)--O -0.484566 0.821807 + 8 (T2)--O -0.484566 0.821807 + 9 (T2)--O -0.484566 0.821807 + 10 (A1)--V 0.037228 0.096105 + 11 (T2)--V 0.060848 0.082946 + 12 (T2)--V 0.060848 0.082946 + 13 (T2)--V 0.060848 0.082946 + 14 (T2)--V 0.090806 0.140247 + 15 (T2)--V 0.090806 0.140247 + 16 (T2)--V 0.090806 0.140247 + 17 (A1)--V 0.166431 0.441583 + 18 (T2)--V 0.191593 0.486188 + 19 (T2)--V 0.191593 0.486188 + 20 (T2)--V 0.191593 0.486188 + 21 (E)--V 0.199781 0.279599 + 22 (E)--V 0.199781 0.279599 + 23 (A1)--V 0.289847 0.822440 + 24 (T2)--V 0.361119 0.555179 + 25 (T2)--V 0.361119 0.555179 + 26 (T2)--V 0.361119 0.555179 + 27 (T2)--V 0.381293 0.620999 + 28 (T2)--V 0.381293 0.620999 + 29 (T2)--V 0.381293 0.620999 + 30 (T1)--V 0.444206 0.507224 + 31 (T1)--V 0.444206 0.507224 + 32 (T1)--V 0.444206 0.507224 + 33 (E)--V 0.501812 0.666243 + 34 (E)--V 0.501812 0.666243 + 35 (T2)--V 0.581142 0.626063 + 36 (T2)--V 0.581142 0.626063 + 37 (T2)--V 0.581142 0.626063 + 38 (A1)--V 0.617826 0.849881 + 39 (T2)--V 0.660616 1.420394 + 40 (T2)--V 0.660616 1.420394 + 41 (T2)--V 0.660616 1.420394 + 42 (A1)--V 0.740471 1.933518 + 43 (E)--V 0.844861 1.166190 + 44 (E)--V 0.844861 1.166190 + 45 (T2)--V 0.986122 2.129505 + 46 (T2)--V 0.986122 2.129505 + 47 (T2)--V 0.986122 2.129505 + 48 (A1)--V 1.092526 1.668827 + 49 (T2)--V 1.363797 2.132759 + 50 (T2)--V 1.363797 2.132759 + 51 (T2)--V 1.363797 2.132759 + 52 (T1)--V 1.788728 2.125086 + 53 (T1)--V 1.788728 2.125086 + 54 (T1)--V 1.788728 2.125086 + 55 (T2)--V 1.998023 2.347746 + 56 (T2)--V 1.998023 2.347746 + 57 (T2)--V 1.998023 2.347746 + 58 (E)--V 2.140444 2.477537 + 59 (E)--V 2.140444 2.477537 + 60 (A1)--V 2.154056 2.949194 + 61 (T2)--V 2.304556 3.249898 + 62 (T2)--V 2.304556 3.249898 + 63 (T2)--V 2.304556 3.249898 + Total kinetic energy from orbitals= 2.911756908893D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Si(29) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Si(29) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 19:47:32 2019, MaxMem= 13421772800 cpu: 4.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\H4Si1\LOOS\04-Apr-201 + 9\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\Si\H,1,1.48241 + 986\H,1,1.48241986,2,109.47122063\H,1,1.48241986,2,109.47122063,3,120. + ,0\H,1,1.48241986,2,109.47122063,3,-120.,0\\Version=ES64L-G09RevD.01\S + tate=1-A1\HF=-291.2432212\MP2=-291.3649459\MP3=-291.3906461\PUHF=-291. + 2432212\PMP2-0=-291.3649459\MP4SDQ=-291.3957083\CCSD=-291.3967238\CCSD + (T)=-291.3996101\RMSD=7.192e-09\PG=TD [O(Si1),4C3(H1)]\\@ + + + Make no judgements where you have no compassion. + -- Anne McCaffrey + Job cpu time: 0 days 0 hours 56 minutes 3.2 seconds. + File lengths (MBytes): RWF= 90 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 19:47:33 2019. diff --git a/G09/Large_core/Molecules/avdz/SiO.out b/G09/Large_core/Molecules/avdz/SiO.out new file mode 100644 index 0000000..dc5803c --- /dev/null +++ b/G09/Large_core/Molecules/avdz/SiO.out @@ -0,0 +1,2270 @@ + Entering Gaussian System, Link 0=g09 + Input=SiO.inp + Output=SiO.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-115414.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 115415. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 19:47:33 2019, MaxMem= 13421772800 cpu: 2.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Si + O 1 sio + Variables: + sio 1.51283 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 28 16 + AtmWgt= 27.9769284 15.9949146 + NucSpn= 0 0 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 + AtZNuc= 14.0000000 8.0000000 + Leave Link 101 at Thu Apr 4 19:47:33 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.512826 + --------------------------------------------------------------------- + Stoichiometry OSi + Framework group C*V[C*(OSi)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 14 0 0.000000 0.000000 0.550118 + 2 8 0 0.000000 0.000000 -0.962707 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 21.6986177 21.6986177 + Leave Link 202 at Thu Apr 4 19:47:33 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVDZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 78 were deleted. + AO basis set (Overlap normalization): + Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 1.039573247224 + 0.7886000000D+05 0.2702091351D-03 + 0.1182000000D+05 0.2095396936D-02 + 0.2692000000D+04 0.1084122576D-01 + 0.7634000000D+03 0.4363783127D-01 + 0.2496000000D+03 0.1375247993D+00 + 0.9028000000D+02 0.3163244534D+00 + 0.3529000000D+02 0.4179629285D+00 + 0.1451000000D+02 0.2098882371D+00 + 0.4053000000D+01 0.1615411384D-01 + Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 1.039573247224 + 0.2692000000D+04 -0.6381459875D-04 + 0.7634000000D+03 -0.2017358541D-03 + 0.2496000000D+03 -0.3736158831D-02 + 0.9028000000D+02 -0.1629459583D-01 + 0.3529000000D+02 -0.8316291647D-01 + 0.1451000000D+02 -0.4542923975D-01 + 0.4053000000D+01 0.5166796286D+00 + 0.1482000000D+01 0.5842349871D+00 + Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 1.039573247224 + 0.2692000000D+04 -0.2564766326D-05 + 0.7634000000D+03 0.9059832756D-05 + 0.9028000000D+02 0.5287894452D-03 + 0.3529000000D+02 0.1972166806D-02 + 0.1451000000D+02 0.4312525404D-02 + 0.4053000000D+01 -0.6824649980D-01 + 0.1482000000D+01 -0.3481863201D+00 + 0.2517000000D+00 0.1169658641D+01 + Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.039573247224 + 0.9243000000D-01 0.1000000000D+01 + Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.039573247224 + 0.3320000000D-01 0.1000000000D+01 + Atom Si1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 1.039573247224 + 0.3159000000D+03 0.3948866915D-02 + 0.7442000000D+02 0.3004244620D-01 + 0.2348000000D+02 0.1279721966D+00 + 0.8488000000D+01 0.3227405721D+00 + 0.3217000000D+01 0.4587505918D+00 + 0.1229000000D+01 0.2686619932D+00 + Atom Si1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 1.039573247224 + 0.7442000000D+02 0.4294247736D-03 + 0.2348000000D+02 -0.1915009785D-02 + 0.8488000000D+01 0.1313176898D-02 + 0.3217000000D+01 -0.3749655624D-01 + 0.1229000000D+01 0.7285614267D-01 + 0.2964000000D+00 0.9672092266D+00 + Atom Si1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 1.039573247224 + 0.8768000000D-01 0.1000000000D+01 + Atom Si1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 1.039573247224 + 0.2500000000D-01 0.1000000000D+01 + Atom Si1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 1.039573247224 + 0.2750000000D+00 0.1000000000D+01 + Atom Si1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 1.039573247224 + 0.8230000000D-01 0.1000000000D+01 + Atom O2 Shell 12 S 7 bf 28 - 28 0.000000000000 0.000000000000 -1.819253182642 + 0.1172000000D+05 0.7118644339D-03 + 0.1759000000D+04 0.5485201992D-02 + 0.4008000000D+03 0.2790992963D-01 + 0.1137000000D+03 0.1051332075D+00 + 0.3703000000D+02 0.2840024898D+00 + 0.1327000000D+02 0.4516739459D+00 + 0.5025000000D+01 0.2732081255D+00 + Atom O2 Shell 13 S 7 bf 29 - 29 0.000000000000 0.000000000000 -1.819253182642 + 0.1172000000D+05 0.7690300460D-05 + 0.4008000000D+03 0.3134845790D-03 + 0.1137000000D+03 -0.2966148530D-02 + 0.3703000000D+02 -0.1087535430D-01 + 0.1327000000D+02 -0.1207538168D+00 + 0.5025000000D+01 -0.1062752639D+00 + 0.1013000000D+01 0.1095975478D+01 + Atom O2 Shell 14 S 1 bf 30 - 30 0.000000000000 0.000000000000 -1.819253182642 + 0.3023000000D+00 0.1000000000D+01 + Atom O2 Shell 15 S 1 bf 31 - 31 0.000000000000 0.000000000000 -1.819253182642 + 0.7896000000D-01 0.1000000000D+01 + Atom O2 Shell 16 P 3 bf 32 - 34 0.000000000000 0.000000000000 -1.819253182642 + 0.1770000000D+02 0.6267916628D-01 + 0.3854000000D+01 0.3335365659D+00 + 0.1046000000D+01 0.7412396416D+00 + Atom O2 Shell 17 P 1 bf 35 - 37 0.000000000000 0.000000000000 -1.819253182642 + 0.2753000000D+00 0.1000000000D+01 + Atom O2 Shell 18 P 1 bf 38 - 40 0.000000000000 0.000000000000 -1.819253182642 + 0.6856000000D-01 0.1000000000D+01 + Atom O2 Shell 19 D 1 bf 41 - 45 0.000000000000 0.000000000000 -1.819253182642 + 0.1185000000D+01 0.1000000000D+01 + Atom O2 Shell 20 D 1 bf 46 - 50 0.000000000000 0.000000000000 -1.819253182642 + 0.3320000000D+00 0.1000000000D+01 + There are 28 symmetry adapted cartesian basis functions of A1 symmetry. + There are 4 symmetry adapted cartesian basis functions of A2 symmetry. + There are 11 symmetry adapted cartesian basis functions of B1 symmetry. + There are 11 symmetry adapted cartesian basis functions of B2 symmetry. + There are 24 symmetry adapted basis functions of A1 symmetry. + There are 4 symmetry adapted basis functions of A2 symmetry. + There are 11 symmetry adapted basis functions of B1 symmetry. + There are 11 symmetry adapted basis functions of B2 symmetry. + 50 basis functions, 124 primitive gaussians, 54 cartesian basis functions + 11 alpha electrons 11 beta electrons + nuclear repulsion energy 39.1769149851 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 19:47:33 2019, MaxMem= 13421772800 cpu: 0.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 50 RedAO= T EigKep= 3.08D-03 NBF= 24 4 11 11 + NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 24 4 11 11 + Leave Link 302 at Thu Apr 4 19:47:33 2019, MaxMem= 13421772800 cpu: 3.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 19:47:33 2019, MaxMem= 13421772800 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.50D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -363.545008860077 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (SG) + Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) + (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) + (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (SG) + (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) + (PI) (PI) (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Thu Apr 4 19:47:33 2019, MaxMem= 13421772800 cpu: 4.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1703610. + IVT= 29064 IEndB= 29064 NGot= 13421772800 MDV= 13421305981 + LenX= 13421305981 LenY= 13421302624 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -363.629145438281 + DIIS: error= 6.45D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -363.629145438281 IErMin= 1 ErrMin= 6.45D-02 + ErrMax= 6.45D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-01 BMatP= 2.28D-01 + IDIUse=3 WtCom= 3.55D-01 WtEn= 6.45D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.281 Goal= None Shift= 0.000 + GapD= 0.281 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=1.24D-02 MaxDP=1.99D-01 OVMax= 2.94D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -363.700464979538 Delta-E= -0.071319541257 Rises=F Damp=T + DIIS: error= 1.56D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -363.700464979538 IErMin= 2 ErrMin= 1.56D-02 + ErrMax= 1.56D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-02 BMatP= 2.28D-01 + IDIUse=3 WtCom= 8.44D-01 WtEn= 1.56D-01 + Coeff-Com: 0.178D-01 0.982D+00 + Coeff-En: 0.120D+00 0.880D+00 + Coeff: 0.338D-01 0.966D+00 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=3.36D-03 MaxDP=3.07D-02 DE=-7.13D-02 OVMax= 1.69D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -363.800398689152 Delta-E= -0.099933709614 Rises=F Damp=F + DIIS: error= 6.25D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -363.800398689152 IErMin= 3 ErrMin= 6.25D-03 + ErrMax= 6.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-03 BMatP= 1.66D-02 + IDIUse=3 WtCom= 9.38D-01 WtEn= 6.25D-02 + Coeff-Com: -0.812D-01 0.750D-01 0.101D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.762D-01 0.703D-01 0.101D+01 + Gap= 0.458 Goal= None Shift= 0.000 + RMSDP=1.16D-03 MaxDP=2.22D-02 DE=-9.99D-02 OVMax= 1.60D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -363.802181446208 Delta-E= -0.001782757056 Rises=F Damp=F + DIIS: error= 6.76D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -363.802181446208 IErMin= 4 ErrMin= 6.76D-04 + ErrMax= 6.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-05 BMatP= 1.66D-03 + IDIUse=3 WtCom= 9.93D-01 WtEn= 6.76D-03 + Coeff-Com: 0.294D-01-0.427D-01-0.349D+00 0.136D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.292D-01-0.424D-01-0.347D+00 0.136D+01 + Gap= 0.458 Goal= None Shift= 0.000 + RMSDP=4.30D-04 MaxDP=7.84D-03 DE=-1.78D-03 OVMax= 5.82D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -363.802265253547 Delta-E= -0.000083807339 Rises=F Damp=F + DIIS: error= 1.01D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -363.802265253547 IErMin= 5 ErrMin= 1.01D-04 + ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-07 BMatP= 2.69D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03 + Coeff-Com: -0.373D-03 0.187D-02 0.135D-01-0.156D+00 0.114D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.373D-03 0.187D-02 0.135D-01-0.156D+00 0.114D+01 + Gap= 0.458 Goal= None Shift= 0.000 + RMSDP=3.76D-05 MaxDP=5.26D-04 DE=-8.38D-05 OVMax= 8.22D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -363.802267145000 Delta-E= -0.000001891453 Rises=F Damp=F + DIIS: error= 4.81D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -363.802267145000 IErMin= 6 ErrMin= 4.81D-05 + ErrMax= 4.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-08 BMatP= 7.23D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.108D-02 0.163D-02 0.679D-02-0.127D-01-0.161D+00 0.117D+01 + Coeff: -0.108D-02 0.163D-02 0.679D-02-0.127D-01-0.161D+00 0.117D+01 + Gap= 0.458 Goal= None Shift= 0.000 + RMSDP=7.37D-06 MaxDP=9.37D-05 DE=-1.89D-06 OVMax= 1.93D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -363.802267251722 Delta-E= -0.000000106722 Rises=F Damp=F + DIIS: error= 1.52D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -363.802267251722 IErMin= 7 ErrMin= 1.52D-05 + ErrMax= 1.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-09 BMatP= 5.37D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.221D-03-0.322D-03-0.319D-02 0.108D-01-0.806D-02-0.351D+00 + Coeff-Com: 0.135D+01 + Coeff: 0.221D-03-0.322D-03-0.319D-02 0.108D-01-0.806D-02-0.351D+00 + Coeff: 0.135D+01 + Gap= 0.458 Goal= None Shift= 0.000 + RMSDP=3.99D-06 MaxDP=4.70D-05 DE=-1.07D-07 OVMax= 7.85D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -363.802267265289 Delta-E= -0.000000013567 Rises=F Damp=F + DIIS: error= 2.96D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -363.802267265289 IErMin= 8 ErrMin= 2.96D-06 + ErrMax= 2.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-10 BMatP= 6.15D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.397D-04 0.554D-04 0.122D-02-0.415D-02 0.154D-01 0.813D-01 + Coeff-Com: -0.633D+00 0.154D+01 + Coeff: -0.397D-04 0.554D-04 0.122D-02-0.415D-02 0.154D-01 0.813D-01 + Coeff: -0.633D+00 0.154D+01 + Gap= 0.458 Goal= None Shift= 0.000 + RMSDP=1.58D-06 MaxDP=2.03D-05 DE=-1.36D-08 OVMax= 1.73D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -363.802267266292 Delta-E= -0.000000001003 Rises=F Damp=F + DIIS: error= 7.26D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -363.802267266292 IErMin= 9 ErrMin= 7.26D-07 + ErrMax= 7.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-11 BMatP= 2.56D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.171D-04 0.256D-04-0.126D-04 0.111D-03-0.264D-02 0.517D-02 + Coeff-Com: 0.335D-01-0.230D+00 0.119D+01 + Coeff: -0.171D-04 0.256D-04-0.126D-04 0.111D-03-0.264D-02 0.517D-02 + Coeff: 0.335D-01-0.230D+00 0.119D+01 + Gap= 0.458 Goal= None Shift= 0.000 + RMSDP=2.64D-07 MaxDP=3.95D-06 DE=-1.00D-09 OVMax= 2.81D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -363.802267266321 Delta-E= -0.000000000029 Rises=F Damp=F + DIIS: error= 1.22D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -363.802267266321 IErMin=10 ErrMin= 1.22D-07 + ErrMax= 1.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-12 BMatP= 2.05D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.143D-05-0.105D-05 0.146D-04-0.111D-03 0.795D-03-0.212D-02 + Coeff-Com: -0.344D-02 0.469D-01-0.412D+00 0.137D+01 + Coeff: 0.143D-05-0.105D-05 0.146D-04-0.111D-03 0.795D-03-0.212D-02 + Coeff: -0.344D-02 0.469D-01-0.412D+00 0.137D+01 + Gap= 0.458 Goal= None Shift= 0.000 + RMSDP=5.02D-08 MaxDP=9.28D-07 DE=-2.89D-11 OVMax= 5.93D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -363.802267266322 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 5.57D-09 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -363.802267266322 IErMin=11 ErrMin= 5.57D-09 + ErrMax= 5.57D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-15 BMatP= 1.00D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.110D-06-0.261D-07-0.110D-05 0.167D-04-0.121D-03 0.363D-03 + Coeff-Com: 0.172D-03-0.479D-02 0.526D-01-0.228D+00 0.118D+01 + Coeff: -0.110D-06-0.261D-07-0.110D-05 0.167D-04-0.121D-03 0.363D-03 + Coeff: 0.172D-03-0.479D-02 0.526D-01-0.228D+00 0.118D+01 + Gap= 0.458 Goal= None Shift= 0.000 + RMSDP=2.54D-09 MaxDP=3.33D-08 DE=-1.19D-12 OVMax= 3.09D-08 + + SCF Done: E(ROHF) = -363.802267266 A.U. after 11 cycles + NFock= 11 Conv=0.25D-08 -V/T= 2.0004 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 3.636593595308D+02 PE=-9.462172139575D+02 EE= 1.795786721753D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Thu Apr 4 19:47:34 2019, MaxMem= 13421772800 cpu: 10.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.50D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.29D-04 + Largest core mixing into a valence orbital is 8.65D-05 + Largest valence mixing into a core orbital is 2.29D-04 + Largest core mixing into a valence orbital is 8.65D-05 + Range of M.O.s used for correlation: 7 50 + NBasis= 50 NAE= 11 NBE= 11 NFC= 6 NFV= 0 + NROrb= 44 NOA= 5 NOB= 5 NVA= 39 NVB= 39 + + **** Warning!!: The largest alpha MO coefficient is 0.11492541D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.11492541D+02 + + Singles contribution to E2= -0.4643943630D-16 + Leave Link 801 at Thu Apr 4 19:47:34 2019, MaxMem= 13421772800 cpu: 4.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 5 LenV= 13421546268 + LASXX= 50118 LTotXX= 50118 LenRXX= 50118 + LTotAB= 55470 MaxLAS= 326700 LenRXY= 326700 + NonZer= 344520 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1294322 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 5 LenV= 13421546268 + LASXX= 50118 LTotXX= 50118 LenRXX= 326700 + LTotAB= 43378 MaxLAS= 326700 LenRXY= 43378 + NonZer= 344520 LenScr= 917504 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1287582 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1496408089D-01 E2= -0.3805083068D-01 + alpha-beta T2 = 0.8653325588D-01 E2= -0.2127796585D+00 + beta-beta T2 = 0.1496408089D-01 E2= -0.3805083068D-01 + ANorm= 0.1056627379D+01 + E2 = -0.2888813199D+00 EUMP2 = -0.36409114858618D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.36380226727D+03 E(PMP2)= -0.36409114859D+03 + Leave Link 804 at Thu Apr 4 19:47:35 2019, MaxMem= 13421772800 cpu: 8.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1639108. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + MP4(R+Q)= -0.20599630D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.8530180D-02 conv= 1.00D-05. + RLE energy= -0.2839476973 + E3= 0.70793078D-02 EROMP3= -0.36408406928D+03 + E4(SDQ)= -0.15709322D-01 ROMP4(SDQ)= -0.36409977860D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.28386198 E(Corr)= -364.08612924 + NORM(A)= 0.10538599D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 4.7668935D-01 conv= 1.00D-05. + RLE energy= -0.2824620430 + DE(Corr)= -0.27561239 E(CORR)= -364.07787965 Delta= 8.25D-03 + NORM(A)= 0.10534529D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.7321322D-01 conv= 1.00D-05. + RLE energy= -0.2864575718 + DE(Corr)= -0.27887157 E(CORR)= -364.08113883 Delta=-3.26D-03 + NORM(A)= 0.10569399D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.0522029D-01 conv= 1.00D-05. + RLE energy= -0.2999001222 + DE(Corr)= -0.28148048 E(CORR)= -364.08374775 Delta=-2.61D-03 + NORM(A)= 0.11110077D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 5.1325838D-01 conv= 1.00D-05. + RLE energy= -0.2924059521 + DE(Corr)= -0.31122239 E(CORR)= -364.11348966 Delta=-2.97D-02 + NORM(A)= 0.10696001D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 5.9748934D-02 conv= 1.00D-05. + RLE energy= -0.2930380767 + DE(Corr)= -0.29086284 E(CORR)= -364.09313011 Delta= 2.04D-02 + NORM(A)= 0.10729656D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 4.0817497D-03 conv= 1.00D-05. + RLE energy= -0.2929899228 + DE(Corr)= -0.29293166 E(CORR)= -364.09519892 Delta=-2.07D-03 + NORM(A)= 0.10732044D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.5854709D-03 conv= 1.00D-05. + RLE energy= -0.2929908763 + DE(Corr)= -0.29300620 E(CORR)= -364.09527347 Delta=-7.45D-05 + NORM(A)= 0.10732193D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 7.8356136D-04 conv= 1.00D-05. + RLE energy= -0.2929887142 + DE(Corr)= -0.29298501 E(CORR)= -364.09525227 Delta= 2.12D-05 + NORM(A)= 0.10732335D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.4677923D-04 conv= 1.00D-05. + RLE energy= -0.2929868411 + DE(Corr)= -0.29298659 E(CORR)= -364.09525386 Delta=-1.59D-06 + NORM(A)= 0.10732345D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 6.9211672D-05 conv= 1.00D-05. + RLE energy= -0.2929867879 + DE(Corr)= -0.29298705 E(CORR)= -364.09525431 Delta=-4.50D-07 + NORM(A)= 0.10732342D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.3871268D-05 conv= 1.00D-05. + RLE energy= -0.2929871606 + DE(Corr)= -0.29298700 E(CORR)= -364.09525426 Delta= 4.70D-08 + NORM(A)= 0.10732346D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 9.4400985D-06 conv= 1.00D-05. + RLE energy= -0.2929869560 + DE(Corr)= -0.29298697 E(CORR)= -364.09525423 Delta= 3.28D-08 + NORM(A)= 0.10732346D+01 + CI/CC converged in 13 iterations to DelEn= 3.28D-08 Conv= 1.00D-07 ErrA1= 9.44D-06 Conv= 1.00D-05 + Largest amplitude= 4.62D-02 + Time for triples= 1403.82 seconds. + T4(CCSD)= -0.15993112D-01 + T5(CCSD)= 0.26299845D-02 + CCSD(T)= -0.36410861736D+03 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 19:48:46 2019, MaxMem= 13421772800 cpu: 1638.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (SG) + Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) + (SG) (PI) (PI) (PI) (PI) (SG) (SG) (PI) (PI) (SG) + (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (SG) + (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) + (PI) (PI) (SG) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -68.83766 -20.54588 -6.18462 -4.28610 -4.28566 + Alpha occ. eigenvalues -- -4.28566 -1.27128 -0.61450 -0.47569 -0.47569 + Alpha occ. eigenvalues -- -0.43751 + Alpha virt. eigenvalues -- 0.02062 0.02062 0.05303 0.06943 0.09556 + Alpha virt. eigenvalues -- 0.09556 0.17333 0.21224 0.21224 0.24061 + Alpha virt. eigenvalues -- 0.26342 0.26342 0.31440 0.31440 0.38372 + Alpha virt. eigenvalues -- 0.39674 0.55214 0.55214 0.57341 0.67497 + Alpha virt. eigenvalues -- 0.67497 0.77147 0.77147 0.80830 1.06079 + Alpha virt. eigenvalues -- 1.06079 1.11028 1.28175 1.28175 1.41983 + Alpha virt. eigenvalues -- 1.56266 1.56266 1.69613 2.93907 3.63034 + Alpha virt. 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0.00000 0.00003 0.00000 0.00000 + 47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 27 28 29 30 + 26 11D+2 0.00000 + 27 11D-2 0.00000 0.00000 + 28 2 O 1S 0.00000 0.00000 2.09132 + 29 2S 0.00000 0.00000 -0.04031 0.43876 + 30 3S 0.00000 0.00000 -0.05013 0.42333 0.66083 + 31 4S 0.00000 0.00000 -0.00492 0.04979 0.11443 + 32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 32 33 34 35 + 31 4S 0.05035 + 32 5PX 0.00000 0.59050 + 33 5PY 0.00000 0.00000 0.59050 + 34 5PZ 0.00000 0.00000 0.00000 0.67611 + 35 6PX 0.00000 0.22507 0.00000 0.00000 0.34141 + 36 6PY 0.00000 0.00000 0.22507 0.00000 0.00000 + 37 6PZ 0.00000 0.00000 0.00000 0.21466 0.00000 + 38 7PX 0.00000 0.01067 0.00000 0.00000 0.03544 + 39 7PY 0.00000 0.00000 0.01067 0.00000 0.00000 + 40 7PZ 0.00000 0.00000 0.00000 0.00540 0.00000 + 41 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 37 38 39 40 + 36 6PY 0.34141 + 37 6PZ 0.00000 0.27319 + 38 7PX 0.00000 0.00000 0.01130 + 39 7PY 0.03544 0.00000 0.00000 0.01130 + 40 7PZ 0.00000 0.01545 0.00000 0.00000 0.00316 + 41 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 42 43 44 45 + 41 8D 0 0.00126 + 42 8D+1 0.00000 0.00066 + 43 8D-1 0.00000 0.00000 0.00066 + 44 8D+2 0.00000 0.00000 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00089 0.00000 0.00000 0.00000 0.00000 + 47 9D+1 0.00000 0.00078 0.00000 0.00000 0.00000 + 48 9D-1 0.00000 0.00000 0.00078 0.00000 0.00000 + 49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 47 48 49 50 + 46 9D 0 0.00256 + 47 9D+1 0.00000 0.00354 + 48 9D-1 0.00000 0.00000 0.00354 + 49 9D+2 0.00000 0.00000 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Si 1S 2.00008 1.00004 1.00004 0.00000 + 2 2S 2.00695 1.00348 1.00348 0.00000 + 3 3S 0.91508 0.45754 0.45754 0.00000 + 4 4S 0.65196 0.32598 0.32598 0.00000 + 5 5S 0.00616 0.00308 0.00308 0.00000 + 6 6PX 1.98937 0.99468 0.99468 0.00000 + 7 6PY 1.98937 0.99468 0.99468 0.00000 + 8 6PZ 1.99478 0.99739 0.99739 0.00000 + 9 7PX 0.18888 0.09444 0.09444 0.00000 + 10 7PY 0.18888 0.09444 0.09444 0.00000 + 11 7PZ 0.52085 0.26042 0.26042 0.00000 + 12 8PX 0.09665 0.04833 0.04833 0.00000 + 13 8PY 0.09665 0.04833 0.04833 0.00000 + 14 8PZ 0.13700 0.06850 0.06850 0.00000 + 15 9PX -0.00510 -0.00255 -0.00255 0.00000 + 16 9PY -0.00510 -0.00255 -0.00255 0.00000 + 17 9PZ -0.00301 -0.00150 -0.00150 0.00000 + 18 10D 0 0.04266 0.02133 0.02133 0.00000 + 19 10D+1 0.05939 0.02969 0.02969 0.00000 + 20 10D-1 0.05939 0.02969 0.02969 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00097 -0.00048 -0.00048 0.00000 + 24 11D+1 -0.00072 -0.00036 -0.00036 0.00000 + 25 11D-1 -0.00072 -0.00036 -0.00036 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + 28 2 O 1S 1.99920 0.99960 0.99960 0.00000 + 29 2S 0.84342 0.42171 0.42171 0.00000 + 30 3S 1.04224 0.52112 0.52112 0.00000 + 31 4S 0.22762 0.11381 0.11381 0.00000 + 32 5PX 0.86652 0.43326 0.43326 0.00000 + 33 5PY 0.86652 0.43326 0.43326 0.00000 + 34 5PZ 0.99373 0.49686 0.49686 0.00000 + 35 6PX 0.70818 0.35409 0.35409 0.00000 + 36 6PY 0.70818 0.35409 0.35409 0.00000 + 37 6PZ 0.59401 0.29700 0.29700 0.00000 + 38 7PX 0.07902 0.03951 0.03951 0.00000 + 39 7PY 0.07902 0.03951 0.03951 0.00000 + 40 7PZ 0.02017 0.01008 0.01008 0.00000 + 41 8D 0 0.00415 0.00208 0.00208 0.00000 + 42 8D+1 0.00276 0.00138 0.00138 0.00000 + 43 8D-1 0.00276 0.00138 0.00138 0.00000 + 44 8D+2 0.00000 0.00000 0.00000 0.00000 + 45 8D-2 0.00000 0.00000 0.00000 0.00000 + 46 9D 0 0.00392 0.00196 0.00196 0.00000 + 47 9D+1 0.01504 0.00752 0.00752 0.00000 + 48 9D-1 0.01504 0.00752 0.00752 0.00000 + 49 9D+2 0.00000 0.00000 0.00000 0.00000 + 50 9D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Si 12.494356 0.434134 + 2 O 0.434134 8.637376 + Atomic-Atomic Spin Densities. + 1 2 + 1 Si 0.000000 0.000000 + 2 O 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Si 1.071510 0.000000 + 2 O -1.071510 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Si 1.071510 0.000000 + 2 O -1.071510 0.000000 + Electronic spatial extent (au): = 81.6303 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 3.6543 Tot= 3.6543 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -16.2338 YY= -16.2338 ZZ= -21.3645 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.7102 YY= 1.7102 ZZ= -3.4205 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -3.1376 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0642 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0642 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -20.6950 YYYY= -20.6950 ZZZZ= -91.4987 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -6.8983 XXZZ= -17.8551 YYZZ= -17.8551 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 3.917691498509D+01 E-N=-9.462172141538D+02 KE= 3.636593595308D+02 + Symmetry A1 KE= 3.073227506041D+02 + Symmetry A2 KE=-2.658741641474D-51 + Symmetry B1 KE= 2.816830446334D+01 + Symmetry B2 KE= 2.816830446334D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -68.837658 92.242575 + 2 O -20.545881 29.205178 + 3 O -6.184619 13.248813 + 4 O -4.286103 12.195068 + 5 O -4.285660 12.190263 + 6 O -4.285660 12.190263 + 7 O -1.271276 2.894777 + 8 O -0.614500 2.265711 + 9 O -0.475693 1.893889 + 10 O -0.475693 1.893889 + 11 O -0.437513 1.609253 + 12 V 0.020618 0.492629 + 13 V 0.020618 0.492629 + 14 V 0.053032 0.152502 + 15 V 0.069432 0.163318 + 16 V 0.095562 0.541645 + 17 V 0.095562 0.541645 + 18 V 0.173333 0.442302 + 19 V 0.212238 0.295755 + 20 V 0.212238 0.295755 + 21 V 0.240615 0.500441 + 22 V 0.263417 0.426711 + 23 V 0.263417 0.426711 + 24 V 0.314401 0.584295 + 25 V 0.314401 0.584295 + 26 V 0.383723 0.727236 + 27 V 0.396740 0.972657 + 28 V 0.552136 1.862773 + 29 V 0.552136 1.862773 + 30 V 0.573407 1.688371 + 31 V 0.674968 1.101867 + 32 V 0.674968 1.101867 + 33 V 0.771471 1.426878 + 34 V 0.771471 1.426878 + 35 V 0.808303 1.533973 + 36 V 1.060794 1.225357 + 37 V 1.060794 1.225357 + 38 V 1.110277 2.959442 + 39 V 1.281750 1.950273 + 40 V 1.281750 1.950273 + 41 V 1.419829 2.778815 + 42 V 1.562662 3.695187 + 43 V 1.562662 3.695187 + 44 V 1.696133 3.918449 + 45 V 2.939075 5.314732 + 46 V 3.630342 4.802279 + 47 V 3.630342 4.802279 + 48 V 3.697242 4.909755 + 49 V 3.697242 4.909755 + 50 V 3.711273 5.021341 + Total kinetic energy from orbitals= 3.636593595308D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Si(29) 0.00000 0.00000 0.00000 0.00000 + 2 O(17) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Si(29) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 19:48:46 2019, MaxMem= 13421772800 cpu: 4.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\O1Si1\LOOS\04-Apr-201 + 9\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\Si\O,1,1.51282 + 579\\Version=ES64L-G09RevD.01\State=1-SG\HF=-363.8022673\MP2=-364.0911 + 486\MP3=-364.0840693\PUHF=-363.8022673\PMP2-0=-364.0911486\MP4SDQ=-364 + .0997786\CCSD=-364.0952542\CCSD(T)=-364.1086174\RMSD=2.541e-09\PG=C*V + [C*(O1Si1)]\\@ + + + "IF I COULD JUST GET IT ON PAPER" + LIFE AND INK, THEY RUN OUT AT THE SAME TIME, + OR SO SAID MY OLD FRIEND THE SQUID. + -- JIMMY BUFFETT, 1981 + Job cpu time: 0 days 0 hours 28 minutes 6.9 seconds. + File lengths (MBytes): RWF= 89 Int= 0 D2E= 0 Chk= 1 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 19:48:46 2019. diff --git a/G09/Large_core/Molecules/avdz/slurm-42958.out b/G09/Large_core/Molecules/avdz/slurm-42958.out new file mode 100644 index 0000000..e69de29 diff --git a/G09/Large_core/Molecules/avqz/slurm-42971.out b/G09/Large_core/Molecules/avqz/slurm-42971.out new file mode 100644 index 0000000..15e8482 --- /dev/null +++ b/G09/Large_core/Molecules/avqz/slurm-42971.out @@ -0,0 +1 @@ +ls: cannot access *.inp: No such file or directory diff --git a/G09/Large_core/Molecules/avtz/BeH.out b/G09/Large_core/Molecules/avtz/BeH.out new file mode 100644 index 0000000..a7adf0f --- /dev/null +++ b/G09/Large_core/Molecules/avtz/BeH.out @@ -0,0 +1,3530 @@ + Entering Gaussian System, Link 0=g09 + Input=BeH.inp + Output=BeH.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-115746.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 115747. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 19:48:46 2019, MaxMem= 13421772800 cpu: 2.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + Be + H 1 RBEH + Variables: + RBEH 1.34381 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 9 1 + AtmWgt= 9.0121825 1.0078250 + NucSpn= 3 1 + AtZEff= 0.0000000 0.0000000 + NQMom= 5.2880000 0.0000000 + NMagM= -1.1779000 2.7928460 + AtZNuc= 4.0000000 1.0000000 + Leave Link 101 at Thu Apr 4 19:48:47 2019, MaxMem= 13421772800 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 4 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.343807 + --------------------------------------------------------------------- + Stoichiometry BeH(2) + Framework group C*V[C*(HBe)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 4 0 0.000000 0.000000 0.268761 + 2 1 0 0.000000 0.000000 -1.075046 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 308.7422835 308.7422835 + Leave Link 202 at Thu Apr 4 19:48:47 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 43 were deleted. + AO basis set (Overlap normalization): + Atom Be1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.507885565813 + 0.6863000000D+04 0.2378487177D-03 + 0.1030000000D+04 0.1840300287D-02 + 0.2347000000D+03 0.9525866910D-02 + 0.6656000000D+02 0.3825311494D-01 + 0.2169000000D+02 0.1208886148D+00 + 0.7734000000D+01 0.2842867166D+00 + 0.2916000000D+01 0.4302852592D+00 + 0.1130000000D+01 0.2672517088D+00 + Atom Be1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.507885565813 + 0.2347000000D+03 -0.2265484465D-04 + 0.6656000000D+02 -0.1659512842D-03 + 0.2169000000D+02 -0.2303610689D-02 + 0.7734000000D+01 -0.1232783480D-01 + 0.2916000000D+01 -0.6755400228D-01 + 0.1130000000D+01 -0.1611681351D+00 + 0.1101000000D+00 0.1063004003D+01 + Atom Be1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.507885565813 + 0.2577000000D+00 0.1000000000D+01 + Atom Be1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.507885565813 + 0.4409000000D-01 0.1000000000D+01 + Atom Be1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.507885565813 + 0.1699831000D-01 0.1000000000D+01 + Atom Be1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.507885565813 + 0.7436000000D+01 0.3654877802D-01 + 0.1577000000D+01 0.2139751205D+00 + 0.4352000000D+00 0.8448841030D+00 + Atom Be1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.507885565813 + 0.1438000000D+00 0.1000000000D+01 + Atom Be1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.507885565813 + 0.4994000000D-01 0.1000000000D+01 + Atom Be1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.507885565813 + 0.1209716000D-01 0.1000000000D+01 + Atom Be1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.507885565813 + 0.3480000000D+00 0.1000000000D+01 + Atom Be1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.507885565813 + 0.1803000000D+00 0.1000000000D+01 + Atom Be1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.507885565813 + 0.3932259000D-01 0.1000000000D+01 + Atom Be1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.507885565813 + 0.3250000000D+00 0.1000000000D+01 + Atom Be1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.507885565813 + 0.1005965000D+00 0.1000000000D+01 + Atom H2 Shell 15 S 3 bf 47 - 47 0.000000000000 0.000000000000 -2.031542263251 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H2 Shell 16 S 1 bf 48 - 48 0.000000000000 0.000000000000 -2.031542263251 + 0.3258000000D+00 0.1000000000D+01 + Atom H2 Shell 17 S 1 bf 49 - 49 0.000000000000 0.000000000000 -2.031542263251 + 0.1027000000D+00 0.1000000000D+01 + Atom H2 Shell 18 S 1 bf 50 - 50 0.000000000000 0.000000000000 -2.031542263251 + 0.2526000000D-01 0.1000000000D+01 + Atom H2 Shell 19 P 1 bf 51 - 53 0.000000000000 0.000000000000 -2.031542263251 + 0.1407000000D+01 0.1000000000D+01 + Atom H2 Shell 20 P 1 bf 54 - 56 0.000000000000 0.000000000000 -2.031542263251 + 0.3880000000D+00 0.1000000000D+01 + Atom H2 Shell 21 P 1 bf 57 - 59 0.000000000000 0.000000000000 -2.031542263251 + 0.1020000000D+00 0.1000000000D+01 + Atom H2 Shell 22 D 1 bf 60 - 64 0.000000000000 0.000000000000 -2.031542263251 + 0.1057000000D+01 0.1000000000D+01 + Atom H2 Shell 23 D 1 bf 65 - 69 0.000000000000 0.000000000000 -2.031542263251 + 0.2470000000D+00 0.1000000000D+01 + There are 37 symmetry adapted cartesian basis functions of A1 symmetry. + There are 7 symmetry adapted cartesian basis functions of A2 symmetry. + There are 18 symmetry adapted cartesian basis functions of B1 symmetry. + There are 18 symmetry adapted cartesian basis functions of B2 symmetry. + There are 30 symmetry adapted basis functions of A1 symmetry. + There are 7 symmetry adapted basis functions of A2 symmetry. + There are 16 symmetry adapted basis functions of B1 symmetry. + There are 16 symmetry adapted basis functions of B2 symmetry. + 69 basis functions, 101 primitive gaussians, 80 cartesian basis functions + 3 alpha electrons 2 beta electrons + nuclear repulsion energy 1.5751579762 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 19:48:47 2019, MaxMem= 13421772800 cpu: 0.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 69 RedAO= T EigKep= 2.02D-03 NBF= 30 7 16 16 + NBsUse= 69 1.00D-06 EigRej= -1.00D+00 NBFU= 30 7 16 16 + Leave Link 302 at Thu Apr 4 19:48:47 2019, MaxMem= 13421772800 cpu: 3.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 19:48:47 2019, MaxMem= 13421772800 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 1.21D-02 ExpMax= 6.86D+03 ExpMxC= 6.66D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -15.1154884714453 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) + Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) + (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (DLTA) (DLTA) (PI) (PI) (PHI) (PHI) (SG) (DLTA) + (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) + (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (PHI) (PHI) (PI) (PI) (DLTA) (DLTA) + (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) + (SG) (PI) (PI) (SG) (SG) + The electronic state of the initial guess is 2-SG. + Leave Link 401 at Thu Apr 4 19:48:47 2019, MaxMem= 13421772800 cpu: 4.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=4928204. + IVT= 40327 IEndB= 40327 NGot= 13421772800 MDV= 13420219505 + LenX= 13420219505 LenY= 13420212664 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2415 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -15.1334877330960 + DIIS: error= 2.11D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -15.1334877330960 IErMin= 1 ErrMin= 2.11D-02 + ErrMax= 2.11D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-02 BMatP= 2.54D-02 + IDIUse=3 WtCom= 7.89D-01 WtEn= 2.11D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.143 Goal= None Shift= 0.000 + GapD= 0.143 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=4.37D-03 MaxDP=1.40D-01 OVMax= 1.52D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -15.1413381042676 Delta-E= -0.007850371172 Rises=F Damp=T + DIIS: error= 1.04D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -15.1413381042676 IErMin= 2 ErrMin= 1.04D-02 + ErrMax= 1.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-03 BMatP= 2.54D-02 + IDIUse=3 WtCom= 8.96D-01 WtEn= 1.04D-01 + Coeff-Com: -0.866D+00 0.187D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.776D+00 0.178D+01 + Gap= 0.088 Goal= None Shift= 0.000 + RMSDP=4.60D-03 MaxDP=1.39D-01 DE=-7.85D-03 OVMax= 1.95D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -15.1449100226870 Delta-E= -0.003571918419 Rises=F Damp=F + DIIS: error= 9.07D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -15.1449100226870 IErMin= 3 ErrMin= 9.07D-03 + ErrMax= 9.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-03 BMatP= 6.48D-03 + IDIUse=3 WtCom= 9.09D-01 WtEn= 9.07D-02 + Coeff-Com: -0.562D+00 0.107D+01 0.494D+00 + Coeff-En: 0.000D+00 0.221D+00 0.779D+00 + Coeff: -0.511D+00 0.992D+00 0.520D+00 + Gap= 0.097 Goal= None Shift= 0.000 + RMSDP=4.48D-03 MaxDP=1.39D-01 DE=-3.57D-03 OVMax= 1.39D-01 + + Cycle 4 Pass 1 IDiag 1: + E= -15.1515317500349 Delta-E= -0.006621727348 Rises=F Damp=F + DIIS: error= 4.42D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -15.1515317500349 IErMin= 4 ErrMin= 4.42D-03 + ErrMax= 4.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-04 BMatP= 1.78D-03 + IDIUse=3 WtCom= 9.56D-01 WtEn= 4.42D-02 + Coeff-Com: -0.393D+00 0.735D+00 0.208D+00 0.450D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.375D+00 0.702D+00 0.199D+00 0.474D+00 + Gap= 0.097 Goal= None Shift= 0.000 + RMSDP=9.93D-04 MaxDP=2.55D-02 DE=-6.62D-03 OVMax= 2.01D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -15.1518667520168 Delta-E= -0.000335001982 Rises=F Damp=F + DIIS: error= 3.37D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -15.1518667520168 IErMin= 5 ErrMin= 3.37D-03 + ErrMax= 3.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-04 BMatP= 2.56D-04 + IDIUse=3 WtCom= 9.66D-01 WtEn= 3.37D-02 + Coeff-Com: -0.199D+00 0.375D+00-0.376D-01-0.288D+00 0.115D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.192D+00 0.363D+00-0.363D-01-0.279D+00 0.114D+01 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=1.23D-03 MaxDP=3.09D-02 DE=-3.35D-04 OVMax= 2.73D-02 + + Cycle 6 Pass 1 IDiag 1: + E= -15.1522624107611 Delta-E= -0.000395658744 Rises=F Damp=F + DIIS: error= 1.54D-03 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -15.1522624107611 IErMin= 6 ErrMin= 1.54D-03 + ErrMax= 1.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-05 BMatP= 1.43D-04 + IDIUse=3 WtCom= 9.85D-01 WtEn= 1.54D-02 + Coeff-Com: 0.231D-01-0.399D-01-0.994D-01-0.717D+00 0.598D+00 0.124D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.227D-01-0.393D-01-0.979D-01-0.706D+00 0.589D+00 0.123D+01 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=4.63D-04 MaxDP=1.17D-02 DE=-3.96D-04 OVMax= 2.83D-02 + + Cycle 7 Pass 1 IDiag 1: + E= -15.1523745719535 Delta-E= -0.000112161192 Rises=F Damp=F + DIIS: error= 3.80D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -15.1523745719535 IErMin= 7 ErrMin= 3.80D-04 + ErrMax= 3.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-06 BMatP= 3.70D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.80D-03 + Coeff-Com: 0.704D-02-0.139D-01 0.266D-01-0.157D+00-0.101D+00 0.558D+00 + Coeff-Com: 0.680D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: 0.702D-02-0.138D-01 0.265D-01-0.156D+00-0.101D+00 0.556D+00 + Coeff: 0.681D+00 + Gap= 0.096 Goal= None Shift= 0.000 + RMSDP=2.14D-04 MaxDP=5.39D-03 DE=-1.12D-04 OVMax= 8.49D-03 + + Cycle 8 Pass 1 IDiag 1: + E= -15.1523899004440 Delta-E= -0.000015328491 Rises=F Damp=F + DIIS: error= 5.06D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -15.1523899004440 IErMin= 8 ErrMin= 5.06D-05 + ErrMax= 5.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-08 BMatP= 3.81D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.161D-02-0.309D-02 0.354D-02 0.251D-01-0.340D-01 0.128D-01 + Coeff-Com: 0.116D+00 0.878D+00 + Coeff: 0.161D-02-0.309D-02 0.354D-02 0.251D-01-0.340D-01 0.128D-01 + Coeff: 0.116D+00 0.878D+00 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=2.29D-05 MaxDP=6.49D-04 DE=-1.53D-05 OVMax= 8.32D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -15.1523901067209 Delta-E= -0.000000206277 Rises=F Damp=F + DIIS: error= 9.26D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -15.1523901067209 IErMin= 9 ErrMin= 9.26D-06 + ErrMax= 9.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-09 BMatP= 6.23D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.765D-03-0.138D-02-0.109D-02 0.751D-02 0.267D-03-0.105D-01 + Coeff-Com: 0.486D-02 0.161D+00 0.838D+00 + Coeff: 0.765D-03-0.138D-02-0.109D-02 0.751D-02 0.267D-03-0.105D-01 + Coeff: 0.486D-02 0.161D+00 0.838D+00 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=5.21D-06 MaxDP=1.34D-04 DE=-2.06D-07 OVMax= 1.10D-04 + + Cycle 10 Pass 1 IDiag 1: + E= -15.1523901080374 Delta-E= -0.000000001316 Rises=F Damp=F + DIIS: error= 5.62D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -15.1523901080374 IErMin=10 ErrMin= 5.62D-06 + ErrMax= 5.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-10 BMatP= 1.33D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.132D-03-0.243D-03-0.104D-03 0.100D-02 0.188D-02-0.301D-02 + Coeff-Com: -0.292D-02 0.130D-01 0.178D+00 0.812D+00 + Coeff: 0.132D-03-0.243D-03-0.104D-03 0.100D-02 0.188D-02-0.301D-02 + Coeff: -0.292D-02 0.130D-01 0.178D+00 0.812D+00 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=4.83D-06 MaxDP=1.31D-04 DE=-1.32D-09 OVMax= 8.90D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -15.1523901104788 Delta-E= -0.000000002441 Rises=F Damp=F + DIIS: error= 1.05D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -15.1523901104788 IErMin=11 ErrMin= 1.05D-06 + ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-11 BMatP= 6.41D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.759D-04 0.133D-03 0.217D-03-0.571D-03 0.416D-04 0.869D-03 + Coeff-Com: -0.325D-03-0.134D-01-0.923D-01 0.141D+00 0.965D+00 + Coeff: -0.759D-04 0.133D-03 0.217D-03-0.571D-03 0.416D-04 0.869D-03 + Coeff: -0.325D-03-0.134D-01-0.923D-01 0.141D+00 0.965D+00 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=5.27D-07 MaxDP=1.55D-05 DE=-2.44D-09 OVMax= 2.76D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -15.1523901105025 Delta-E= -0.000000000024 Rises=F Damp=F + DIIS: error= 7.68D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -15.1523901105025 IErMin=12 ErrMin= 7.68D-07 + ErrMax= 7.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-11 BMatP= 1.85D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.647D-05 0.126D-04 0.114D-05-0.997D-05-0.580D-03 0.469D-03 + Coeff-Com: 0.829D-03-0.402D-05-0.275D-01-0.834D-01 0.726D-01 0.104D+01 + Coeff: -0.647D-05 0.126D-04 0.114D-05-0.997D-05-0.580D-03 0.469D-03 + Coeff: 0.829D-03-0.402D-05-0.275D-01-0.834D-01 0.726D-01 0.104D+01 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=2.67D-07 MaxDP=9.34D-06 DE=-2.37D-11 OVMax= 1.46D-05 + + Cycle 13 Pass 1 IDiag 1: + E= -15.1523901105498 Delta-E= -0.000000000047 Rises=F Damp=F + DIIS: error= 2.21D-08 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -15.1523901105498 IErMin=13 ErrMin= 2.21D-08 + ErrMax= 2.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-14 BMatP= 1.12D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.387D-06-0.867D-06 0.214D-05 0.207D-04 0.418D-04-0.855D-04 + Coeff-Com: -0.461D-04 0.425D-03 0.458D-02 0.910D-02-0.144D-01-0.511D-01 + Coeff-Com: 0.105D+01 + Coeff: 0.387D-06-0.867D-06 0.214D-05 0.207D-04 0.418D-04-0.855D-04 + Coeff: -0.461D-04 0.425D-03 0.458D-02 0.910D-02-0.144D-01-0.511D-01 + Coeff: 0.105D+01 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=2.24D-08 MaxDP=7.11D-07 DE=-4.73D-11 OVMax= 6.64D-07 + + Cycle 14 Pass 1 IDiag 1: + E= -15.1523901105499 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 7.46D-09 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -15.1523901105499 IErMin=14 ErrMin= 7.46D-09 + ErrMax= 7.46D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-15 BMatP= 2.46D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.672D-06-0.122D-05-0.106D-05-0.159D-05 0.291D-04-0.182D-04 + Coeff-Com: -0.387D-04-0.105D-04 0.125D-02 0.375D-02-0.428D-02-0.535D-01 + Coeff-Com: 0.466D-01 0.101D+01 + Coeff: 0.672D-06-0.122D-05-0.106D-05-0.159D-05 0.291D-04-0.182D-04 + Coeff: -0.387D-04-0.105D-04 0.125D-02 0.375D-02-0.428D-02-0.535D-01 + Coeff: 0.466D-01 0.101D+01 + Gap= 0.095 Goal= None Shift= 0.000 + RMSDP=5.32D-09 MaxDP=1.69D-07 DE=-9.24D-14 OVMax= 2.03D-07 + + SCF Done: E(ROHF) = -15.1523901105 A.U. after 14 cycles + NFock= 14 Conv=0.53D-08 -V/T= 2.0005 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 1.514520218643D+01 PE=-3.792896607151D+01 EE= 6.056215798306D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Thu Apr 4 19:48:48 2019, MaxMem= 13421772800 cpu: 16.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 1.21D-02 ExpMax= 6.86D+03 ExpMxC= 6.66D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 4.74D-04 + Largest core mixing into a valence orbital is 7.38D-05 + Largest valence mixing into a core orbital is 5.00D-04 + Largest core mixing into a valence orbital is 6.40D-05 + Range of M.O.s used for correlation: 2 69 + NBasis= 69 NAE= 3 NBE= 2 NFC= 1 NFV= 0 + NROrb= 68 NOA= 2 NOB= 1 NVA= 66 NVB= 67 + + **** Warning!!: The largest alpha MO coefficient is 0.15257053D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.15248263D+02 + + Singles contribution to E2= -0.1447038754D-03 + Leave Link 801 at Thu Apr 4 19:48:48 2019, MaxMem= 13421772800 cpu: 7.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 2 LenV= 13421458024 + LASXX= 79921 LTotXX= 79921 LenRXX= 79921 + LTotAB= 85185 MaxLAS= 440640 LenRXY= 440640 + NonZer= 465936 LenScr= 1310720 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1831281 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 1 LenV= 13421458024 + LASXX= 40321 LTotXX= 40321 LenRXX= 220320 + LTotAB= 40185 MaxLAS= 220320 LenRXY= 40185 + NonZer= 232968 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 981401 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.9351544388D-03 E2= -0.1540771519D-02 + alpha-beta T2 = 0.1431315891D-01 E2= -0.3189671838D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1007679785D+01 + E2 = -0.3358219377D-01 EUMP2 = -0.15185972304321D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.15152390111D+02 E(PMP2)= -0.15185972304D+02 + Leave Link 804 at Thu Apr 4 19:48:49 2019, MaxMem= 13421772800 cpu: 10.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=4865973. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2415 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + MP4(R+Q)= 0.73710879D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 4.1860306D-03 conv= 1.00D-05. + RLE energy= -0.0330791680 + E3= -0.68576935D-02 EROMP3= -0.15192829998D+02 + E4(SDQ)= -0.18858095D-02 ROMP4(SDQ)= -0.15194715807D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.33071344E-01 E(Corr)= -15.185461454 + NORM(A)= 0.10073912D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 5.8734961D-02 conv= 1.00D-05. + RLE energy= -0.0335416282 + DE(Corr)= -0.39819173E-01 E(CORR)= -15.192209283 Delta=-6.75D-03 + NORM(A)= 0.10076548D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 5.6351302D-02 conv= 1.00D-05. + RLE energy= -0.0358436387 + DE(Corr)= -0.39965425E-01 E(CORR)= -15.192355536 Delta=-1.46D-04 + NORM(A)= 0.10091772D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 4.3825356D-02 conv= 1.00D-05. + RLE energy= -0.0486286585 + DE(Corr)= -0.40750614E-01 E(CORR)= -15.193140725 Delta=-7.85D-04 + NORM(A)= 0.10235587D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 2.9766485D-02 conv= 1.00D-05. + RLE energy= -0.0459887019 + DE(Corr)= -0.45226341E-01 E(CORR)= -15.197616452 Delta=-4.48D-03 + NORM(A)= 0.10201765D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 1.4267735D-02 conv= 1.00D-05. + RLE energy= -0.0434781338 + DE(Corr)= -0.44346768E-01 E(CORR)= -15.196736879 Delta= 8.80D-04 + NORM(A)= 0.10170267D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 3.3116341D-04 conv= 1.00D-05. + RLE energy= -0.0435152448 + DE(Corr)= -0.43491524E-01 E(CORR)= -15.195881635 Delta= 8.55D-04 + NORM(A)= 0.10171040D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 1.5068670D-04 conv= 1.00D-05. + RLE energy= -0.0435010691 + DE(Corr)= -0.43507568E-01 E(CORR)= -15.195897678 Delta=-1.60D-05 + NORM(A)= 0.10170786D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 4.4995655D-05 conv= 1.00D-05. + RLE energy= -0.0435025392 + DE(Corr)= -0.43502033E-01 E(CORR)= -15.195892143 Delta= 5.53D-06 + NORM(A)= 0.10170805D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 1.7129535D-05 conv= 1.00D-05. + RLE energy= -0.0435023519 + DE(Corr)= -0.43502448E-01 E(CORR)= -15.195892558 Delta=-4.15D-07 + NORM(A)= 0.10170798D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 6.5066682D-06 conv= 1.00D-05. + RLE energy= -0.0435023753 + DE(Corr)= -0.43502332E-01 E(CORR)= -15.195892442 Delta= 1.16D-07 + NORM(A)= 0.10170801D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 1.5563519D-06 conv= 1.00D-05. + RLE energy= -0.0435023792 + DE(Corr)= -0.43502373E-01 E(CORR)= -15.195892483 Delta=-4.09D-08 + NORM(A)= 0.10170801D+01 + CI/CC converged in 12 iterations to DelEn=-4.09D-08 Conv= 1.00D-07 ErrA1= 1.56D-06 Conv= 1.00D-05 + Largest amplitude= 2.77D-02 + Time for triples= 379.92 seconds. + T4(CCSD)= -0.55324262D-03 + T5(CCSD)= -0.22209031D-05 + CCSD(T)= -0.15196447947D+02 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 19:49:10 2019, MaxMem= 13421772800 cpu: 486.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) + Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) + (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) + (PHI) (PHI) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) + (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (DLTA) + (DLTA) (PHI) (PHI) (SG) (DLTA) (DLTA) (PI) (PI) + (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) + (SG) (PI) (PI) (SG) (SG) + The electronic state is 2-SG. + Alpha occ. eigenvalues -- -4.71566 -0.48349 -0.31021 + Alpha virt. eigenvalues -- 0.01887 0.01887 0.02556 0.03488 0.06434 + Alpha virt. eigenvalues -- 0.06434 0.09274 0.11475 0.11594 0.11594 + Alpha virt. eigenvalues -- 0.12352 0.12352 0.21274 0.24911 0.25755 + Alpha virt. eigenvalues -- 0.25755 0.30538 0.34033 0.34033 0.41371 + Alpha virt. eigenvalues -- 0.41371 0.41375 0.41375 0.42034 0.42034 + Alpha virt. eigenvalues -- 0.42517 0.52237 0.52237 0.58675 0.67724 + Alpha virt. eigenvalues -- 0.67724 0.69620 0.89984 0.93513 0.95045 + Alpha virt. eigenvalues -- 0.95045 1.05877 1.05877 1.11210 1.11210 + Alpha virt. eigenvalues -- 1.24316 1.42266 1.42266 1.42742 1.42742 + Alpha virt. eigenvalues -- 1.45107 1.45107 1.46586 1.51780 1.51780 + Alpha virt. eigenvalues -- 1.51840 1.51840 1.69655 1.93963 1.93963 + Alpha virt. eigenvalues -- 2.18131 3.22315 4.04516 4.04516 4.27287 + Alpha virt. eigenvalues -- 4.27287 4.47972 4.52031 4.52031 4.71103 + Alpha virt. eigenvalues -- 6.26213 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O V V + Eigenvalues -- -4.71566 -0.48349 -0.31021 0.01887 0.01887 + 1 1 Be 1S 0.99112 -0.12207 -0.12627 0.00000 0.00000 + 2 2S -0.00826 0.33687 0.39610 0.00000 0.00000 + 3 3S 0.01821 0.13954 0.16278 0.00000 0.00000 + 4 4S 0.00596 0.00714 0.20797 0.00000 0.00000 + 5 5S 0.00020 -0.00596 -0.02238 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.05419 + 7 6PY 0.00000 0.00000 0.00000 0.05419 0.00000 + 8 6PZ 0.00266 -0.13767 0.19993 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.11432 + 10 7PY 0.00000 0.00000 0.00000 0.11432 0.00000 + 11 7PZ -0.00189 -0.19405 0.37969 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00949 + 13 8PY 0.00000 0.00000 0.00000 0.00949 0.00000 + 14 8PZ -0.00145 -0.00684 0.19118 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.93703 + 16 9PY 0.00000 0.00000 0.00000 0.93703 0.00000 + 17 9PZ -0.00042 0.00210 0.00549 0.00000 0.00000 + 18 10D 0 -0.00103 0.03229 0.00398 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00467 + 20 10D-1 0.00000 0.00000 0.00000 -0.00467 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00212 0.02477 0.00180 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.01909 + 25 11D-1 0.00000 0.00000 0.00000 0.01909 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00054 -0.00395 0.00045 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.03470 + 30 12D-1 0.00000 0.00000 0.00000 0.03470 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 -0.00019 -0.01102 0.00335 0.00000 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00143 + 35 13F-1 0.00000 0.00000 0.00000 0.00143 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 -0.00045 0.00568 0.00330 0.00000 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.01766 + 42 14F-1 0.00000 0.00000 0.00000 -0.01766 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 2 H 1S 0.00065 0.17668 -0.05223 0.00000 0.00000 + 48 2S 0.00080 0.27154 -0.07648 0.00000 0.00000 + 49 3S -0.00123 0.13829 -0.00488 0.00000 0.00000 + 50 4S -0.00235 0.02080 0.04134 0.00000 0.00000 + 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00185 + 52 5PY 0.00000 0.00000 0.00000 0.00185 0.00000 + 53 5PZ 0.00041 0.00707 -0.00102 0.00000 0.00000 + 54 6PX 0.00000 0.00000 0.00000 0.00000 0.00430 + 55 6PY 0.00000 0.00000 0.00000 0.00430 0.00000 + 56 6PZ 0.00154 0.00557 0.00397 0.00000 0.00000 + 57 7PX 0.00000 0.00000 0.00000 0.00000 0.04627 + 58 7PY 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0.00000 0.00000 0.00000 0.00000 0.00000 + 53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 52 53 54 55 + 51 5PX 0.00000 + 52 5PY 0.00000 0.00000 + 53 5PZ 0.00000 0.00000 0.00010 + 54 6PX 0.00000 0.00000 0.00000 0.00000 + 55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 6PZ 0.00000 0.00000 0.00005 0.00000 0.00000 + 57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 7PZ 0.00000 0.00000 -0.00013 0.00000 0.00000 + 60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 6PZ 0.00008 + 57 7PX 0.00000 0.00000 + 58 7PY 0.00000 0.00000 0.00000 + 59 7PZ -0.00027 0.00000 0.00000 0.00512 + 60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00001 + 61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 0.00000 0.00000 0.00000 0.00000 -0.00001 + 66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + 61 8D+1 0.00000 + 62 8D-1 0.00000 0.00000 + 63 8D+2 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00002 + 66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 + 66 9D+1 0.00000 + 67 9D-1 0.00000 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Be 1S 1.98495 0.99290 0.99205 0.00085 + 2 2S 0.73379 0.50008 0.23371 0.26637 + 3 3S 0.25379 0.16976 0.08403 0.08573 + 4 4S 0.13756 0.13244 0.00512 0.12731 + 5 5S -0.01466 -0.01226 -0.00240 -0.00986 + 6 6PX 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.22767 0.16678 0.06089 0.10589 + 9 7PX 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.50302 0.38618 0.11684 0.26934 + 12 8PX 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.11247 0.10954 0.00293 0.10661 + 15 9PX 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00056 0.00085 -0.00029 0.00113 + 18 10D 0 0.01662 0.00821 0.00841 -0.00020 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.01465 0.00727 0.00738 -0.00011 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 -0.00101 -0.00051 -0.00050 -0.00001 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00385 0.00201 0.00184 0.00017 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 -0.00120 -0.00053 -0.00066 0.00013 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 + 47 2 H 1S 0.23507 0.12199 0.11308 0.00892 + 48 2S 0.51455 0.26390 0.25065 0.01325 + 49 3S 0.24292 0.12127 0.12164 -0.00037 + 50 4S 0.03518 0.02431 0.01088 0.01343 + 51 5PX 0.00000 0.00000 0.00000 0.00000 + 52 5PY 0.00000 0.00000 0.00000 0.00000 + 53 5PZ 0.00146 0.00073 0.00073 0.00001 + 54 6PX 0.00000 0.00000 0.00000 0.00000 + 55 6PY 0.00000 0.00000 0.00000 0.00000 + 56 6PZ 0.00307 0.00170 0.00137 0.00033 + 57 7PX 0.00000 0.00000 0.00000 0.00000 + 58 7PY 0.00000 0.00000 0.00000 0.00000 + 59 7PZ -0.00486 0.00326 -0.00812 0.01138 + 60 8D 0 0.00025 0.00012 0.00012 0.00000 + 61 8D+1 0.00000 0.00000 0.00000 0.00000 + 62 8D-1 0.00000 0.00000 0.00000 0.00000 + 63 8D+2 0.00000 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 0.00031 0.00000 0.00031 -0.00031 + 66 9D+1 0.00000 0.00000 0.00000 0.00000 + 67 9D-1 0.00000 0.00000 0.00000 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Be 3.520469 0.451585 + 2 H 0.451585 0.576361 + Atomic-Atomic Spin Densities. + 1 2 + 1 Be 0.920783 0.032579 + 2 H 0.032579 0.014059 + Mulliken charges and spin densities: + 1 2 + 1 Be 0.027946 0.953362 + 2 H -0.027946 0.046638 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Be 0.000000 1.000000 + Electronic spatial extent (au): = 23.3825 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.2863 Tot= 0.2863 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -6.5680 YY= -6.5680 ZZ= -11.3753 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.6024 YY= 1.6024 ZZ= -3.2049 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -5.6581 XYY= 0.0000 + XXY= 0.0000 XXZ= -1.0415 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.0415 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -12.2755 YYYY= -12.2755 ZZZZ= -43.9224 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -4.0918 XXZZ= -9.1226 YYZZ= -9.1226 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.575157976226D+00 E-N=-3.792896610424D+01 KE= 1.514520218643D+01 + Symmetry A1 KE= 1.514520218643D+01 + Symmetry A2 KE=-3.225231672392D-52 + Symmetry B1 KE= 0.000000000000D+00 + Symmetry B2 KE= 0.000000000000D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -4.715657 6.772804 + 2 O -0.483486 0.561952 + 3 O -0.310207 0.475692 + 4 V 0.018871 0.047662 + 5 V 0.018871 0.047662 + 6 V 0.025560 0.028660 + 7 V 0.034877 0.057795 + 8 V 0.064339 0.206444 + 9 V 0.064339 0.206444 + 10 V 0.092738 0.108669 + 11 V 0.114747 0.123100 + 12 V 0.115938 0.123100 + 13 V 0.115938 0.133436 + 14 V 0.123519 0.134579 + 15 V 0.123519 0.134579 + 16 V 0.212737 0.389984 + 17 V 0.249108 0.319579 + 18 V 0.257549 0.461074 + 19 V 0.257549 0.461074 + 20 V 0.305384 0.462782 + 21 V 0.340335 0.432236 + 22 V 0.340335 0.432236 + 23 V 0.413712 0.438715 + 24 V 0.413712 0.438715 + 25 V 0.413747 0.432584 + 26 V 0.413747 0.432584 + 27 V 0.420341 0.449060 + 28 V 0.420341 0.449060 + 29 V 0.425166 0.459226 + 30 V 0.522366 0.621939 + 31 V 0.522366 0.621939 + 32 V 0.586749 0.851310 + 33 V 0.677239 0.806528 + 34 V 0.677239 0.806528 + 35 V 0.696199 1.081623 + 36 V 0.899843 1.411129 + 37 V 0.935126 1.378470 + 38 V 0.950455 1.364522 + 39 V 0.950455 1.364522 + 40 V 1.058773 1.090181 + 41 V 1.058773 1.090181 + 42 V 1.112100 1.619360 + 43 V 1.112100 1.619360 + 44 V 1.243162 1.555786 + 45 V 1.422656 1.604357 + 46 V 1.422656 1.604357 + 47 V 1.427423 1.762573 + 48 V 1.427423 1.762573 + 49 V 1.451074 1.636301 + 50 V 1.451074 1.636301 + 51 V 1.465860 1.828856 + 52 V 1.517802 1.690967 + 53 V 1.517802 1.690967 + 54 V 1.518399 1.819105 + 55 V 1.518399 1.819105 + 56 V 1.696554 2.115965 + 57 V 1.939633 2.176611 + 58 V 1.939633 2.176611 + 59 V 2.181312 3.193387 + 60 V 3.223148 4.496261 + 61 V 4.045159 4.250294 + 62 V 4.045159 4.250294 + 63 V 4.272867 4.548867 + 64 V 4.272867 4.548867 + 65 V 4.479719 5.035009 + 66 V 4.520312 4.999930 + 67 V 4.520312 4.999930 + 68 V 4.711030 5.402429 + 69 V 6.262128 14.577102 + Total kinetic energy from orbitals= 1.562089404427D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Be(9) 0.27207 -170.97021 -61.00642 -57.02952 + 2 H(1) 0.01489 66.55594 23.74881 22.20067 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.058524 -0.058524 0.117048 + 2 Atom -0.011474 -0.011474 0.022948 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.0585 4.390 1.566 1.464 1.0000 0.0000 0.0000 + 1 Be(9) Bbb -0.0585 4.390 1.566 1.464 0.0000 1.0000 0.0000 + Bcc 0.1170 -8.780 -3.133 -2.929 0.0000 0.0000 1.0000 + + Baa -0.0115 -6.122 -2.184 -2.042 1.0000 0.0000 0.0000 + 2 H(1) Bbb -0.0115 -6.122 -2.184 -2.042 0.0000 1.0000 0.0000 + Bcc 0.0229 12.244 4.369 4.084 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 19:49:10 2019, MaxMem= 13421772800 cpu: 8.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\Be1H1(2)\LOOS\04-Apr- + 2019\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,2\Be\H,1,1.34 + 380733\\Version=ES64L-G09RevD.01\State=2-SG\HF=-15.1523901\MP2=-15.185 + 9723\MP3=-15.19283\PUHF=-15.1523901\PMP2-0=-15.1859723\MP4SDQ=-15.1947 + 158\CCSD=-15.1958925\CCSD(T)=-15.1964479\RMSD=5.321e-09\PG=C*V [C*(H1B + e1)]\\@ + + + TO DETECT ERRORS, THE PROGRAMMER MUST HAVE A CONNIVING MIND, + ONE THAT DELIGHTS IN UNCOVERING FLAWS WHERE BEAUTY AND + PERFECTION WERE ONCE THOUGHT TO LIE. + + -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING + GERALD M. WEINBERG + Job cpu time: 0 days 0 hours 9 minutes 10.3 seconds. + File lengths (MBytes): RWF= 89 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 19:49:10 2019. diff --git a/G09/Large_core/Molecules/avtz/C2H2.out b/G09/Large_core/Molecules/avtz/C2H2.out new file mode 100644 index 0000000..856cb81 --- /dev/null +++ b/G09/Large_core/Molecules/avtz/C2H2.out @@ -0,0 +1,11097 @@ + Entering Gaussian System, Link 0=g09 + Input=C2H2.inp + Output=C2H2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-116050.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 116051. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 19:49:11 2019, MaxMem= 13421772800 cpu: 1.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + C 1 CC + X 2 1. 1 90. + H 2 CH 3 90. 1 180. 0 + X 1 1. 2 90. 3 180. 0 + H 1 CH 5 90. 2 180. 0 + Variables: + CC 1.19891 + CH 1.06217 + + NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 + IAtWgt= 12 12 1 1 + AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 + NucSpn= 0 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 + Leave Link 101 at Thu Apr 4 19:49:11 2019, MaxMem= 13421772800 cpu: 1.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 6 0 0.000000 0.000000 1.198909 + 3 1 0 0.000000 0.000000 2.261078 + 4 1 0 0.000000 0.000000 -1.062169 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 + 1 C 0.000000 + 2 C 1.198909 0.000000 + 3 H 2.261078 1.062169 0.000000 + 4 H 1.062169 2.261078 3.323247 0.000000 + Stoichiometry C2H2 + Framework group D*H[C*(HC.CH)] + Deg. of freedom 2 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.599454 + 2 6 0 0.000000 0.000000 -0.599454 + 3 1 0 0.000000 0.000000 -1.661623 + 4 1 0 0.000000 0.000000 1.661623 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 35.6164441 35.6164441 + Leave Link 202 at Thu Apr 4 19:49:11 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 82 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.132804456181 + 0.8236000000D+04 0.5419783203D-03 + 0.1235000000D+04 0.4192873817D-02 + 0.2808000000D+03 0.2152216205D-01 + 0.7927000000D+02 0.8353432195D-01 + 0.2559000000D+02 0.2395828457D+00 + 0.8997000000D+01 0.4428528419D+00 + 0.3319000000D+01 0.3517995618D+00 + Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 1.132804456181 + 0.2808000000D+03 -0.5949224937D-04 + 0.7927000000D+02 -0.1148158310D-02 + 0.2559000000D+02 -0.1001913745D-01 + 0.8997000000D+01 -0.6121949230D-01 + 0.3319000000D+01 -0.1732698541D+00 + 0.3643000000D+00 0.1072915192D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.132804456181 + 0.9059000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.132804456181 + 0.1285000000D+00 0.1000000000D+01 + Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.132804456181 + 0.4402000000D-01 0.1000000000D+01 + Atom C1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 1.132804456181 + 0.1871000000D+02 0.3942638716D-01 + 0.4133000000D+01 0.2440889849D+00 + 0.1200000000D+01 0.8154920089D+00 + Atom C1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 1.132804456181 + 0.3827000000D+00 0.1000000000D+01 + Atom C1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 1.132804456181 + 0.1209000000D+00 0.1000000000D+01 + Atom C1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 1.132804456181 + 0.3569000000D-01 0.1000000000D+01 + Atom C1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 1.132804456181 + 0.1097000000D+01 0.1000000000D+01 + Atom C1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 1.132804456181 + 0.3180000000D+00 0.1000000000D+01 + Atom C1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 1.132804456181 + 0.1000000000D+00 0.1000000000D+01 + Atom C1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 1.132804456181 + 0.7610000000D+00 0.1000000000D+01 + Atom C1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 1.132804456181 + 0.2680000000D+00 0.1000000000D+01 + Atom C2 Shell 15 S 7 bf 47 - 47 0.000000000000 0.000000000000 -1.132804456181 + 0.8236000000D+04 0.5419783203D-03 + 0.1235000000D+04 0.4192873817D-02 + 0.2808000000D+03 0.2152216205D-01 + 0.7927000000D+02 0.8353432195D-01 + 0.2559000000D+02 0.2395828457D+00 + 0.8997000000D+01 0.4428528419D+00 + 0.3319000000D+01 0.3517995618D+00 + Atom C2 Shell 16 S 6 bf 48 - 48 0.000000000000 0.000000000000 -1.132804456181 + 0.2808000000D+03 -0.5949224937D-04 + 0.7927000000D+02 -0.1148158310D-02 + 0.2559000000D+02 -0.1001913745D-01 + 0.8997000000D+01 -0.6121949230D-01 + 0.3319000000D+01 -0.1732698541D+00 + 0.3643000000D+00 0.1072915192D+01 + Atom C2 Shell 17 S 1 bf 49 - 49 0.000000000000 0.000000000000 -1.132804456181 + 0.9059000000D+00 0.1000000000D+01 + Atom C2 Shell 18 S 1 bf 50 - 50 0.000000000000 0.000000000000 -1.132804456181 + 0.1285000000D+00 0.1000000000D+01 + Atom C2 Shell 19 S 1 bf 51 - 51 0.000000000000 0.000000000000 -1.132804456181 + 0.4402000000D-01 0.1000000000D+01 + Atom C2 Shell 20 P 3 bf 52 - 54 0.000000000000 0.000000000000 -1.132804456181 + 0.1871000000D+02 0.3942638716D-01 + 0.4133000000D+01 0.2440889849D+00 + 0.1200000000D+01 0.8154920089D+00 + Atom C2 Shell 21 P 1 bf 55 - 57 0.000000000000 0.000000000000 -1.132804456181 + 0.3827000000D+00 0.1000000000D+01 + Atom C2 Shell 22 P 1 bf 58 - 60 0.000000000000 0.000000000000 -1.132804456181 + 0.1209000000D+00 0.1000000000D+01 + Atom C2 Shell 23 P 1 bf 61 - 63 0.000000000000 0.000000000000 -1.132804456181 + 0.3569000000D-01 0.1000000000D+01 + Atom C2 Shell 24 D 1 bf 64 - 68 0.000000000000 0.000000000000 -1.132804456181 + 0.1097000000D+01 0.1000000000D+01 + Atom C2 Shell 25 D 1 bf 69 - 73 0.000000000000 0.000000000000 -1.132804456181 + 0.3180000000D+00 0.1000000000D+01 + Atom C2 Shell 26 D 1 bf 74 - 78 0.000000000000 0.000000000000 -1.132804456181 + 0.1000000000D+00 0.1000000000D+01 + Atom C2 Shell 27 F 1 bf 79 - 85 0.000000000000 0.000000000000 -1.132804456181 + 0.7610000000D+00 0.1000000000D+01 + Atom C2 Shell 28 F 1 bf 86 - 92 0.000000000000 0.000000000000 -1.132804456181 + 0.2680000000D+00 0.1000000000D+01 + Atom H3 Shell 29 S 3 bf 93 - 93 0.000000000000 0.000000000000 -3.140013105303 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H3 Shell 30 S 1 bf 94 - 94 0.000000000000 0.000000000000 -3.140013105303 + 0.3258000000D+00 0.1000000000D+01 + Atom H3 Shell 31 S 1 bf 95 - 95 0.000000000000 0.000000000000 -3.140013105303 + 0.1027000000D+00 0.1000000000D+01 + Atom H3 Shell 32 S 1 bf 96 - 96 0.000000000000 0.000000000000 -3.140013105303 + 0.2526000000D-01 0.1000000000D+01 + Atom H3 Shell 33 P 1 bf 97 - 99 0.000000000000 0.000000000000 -3.140013105303 + 0.1407000000D+01 0.1000000000D+01 + Atom H3 Shell 34 P 1 bf 100 - 102 0.000000000000 0.000000000000 -3.140013105303 + 0.3880000000D+00 0.1000000000D+01 + Atom H3 Shell 35 P 1 bf 103 - 105 0.000000000000 0.000000000000 -3.140013105303 + 0.1020000000D+00 0.1000000000D+01 + Atom H3 Shell 36 D 1 bf 106 - 110 0.000000000000 0.000000000000 -3.140013105303 + 0.1057000000D+01 0.1000000000D+01 + Atom H3 Shell 37 D 1 bf 111 - 115 0.000000000000 0.000000000000 -3.140013105303 + 0.2470000000D+00 0.1000000000D+01 + Atom H4 Shell 38 S 3 bf 116 - 116 0.000000000000 0.000000000000 3.140013105303 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H4 Shell 39 S 1 bf 117 - 117 0.000000000000 0.000000000000 3.140013105303 + 0.3258000000D+00 0.1000000000D+01 + Atom H4 Shell 40 S 1 bf 118 - 118 0.000000000000 0.000000000000 3.140013105303 + 0.1027000000D+00 0.1000000000D+01 + Atom H4 Shell 41 S 1 bf 119 - 119 0.000000000000 0.000000000000 3.140013105303 + 0.2526000000D-01 0.1000000000D+01 + Atom H4 Shell 42 P 1 bf 120 - 122 0.000000000000 0.000000000000 3.140013105303 + 0.1407000000D+01 0.1000000000D+01 + Atom H4 Shell 43 P 1 bf 123 - 125 0.000000000000 0.000000000000 3.140013105303 + 0.3880000000D+00 0.1000000000D+01 + Atom H4 Shell 44 P 1 bf 126 - 128 0.000000000000 0.000000000000 3.140013105303 + 0.1020000000D+00 0.1000000000D+01 + Atom H4 Shell 45 D 1 bf 129 - 133 0.000000000000 0.000000000000 3.140013105303 + 0.1057000000D+01 0.1000000000D+01 + Atom H4 Shell 46 D 1 bf 134 - 138 0.000000000000 0.000000000000 3.140013105303 + 0.2470000000D+00 0.1000000000D+01 + There are 37 symmetry adapted cartesian basis functions of AG symmetry. + There are 7 symmetry adapted cartesian basis functions of B1G symmetry. + There are 18 symmetry adapted cartesian basis functions of B2G symmetry. + There are 18 symmetry adapted cartesian basis functions of B3G symmetry. + There are 7 symmetry adapted cartesian basis functions of AU symmetry. + There are 37 symmetry adapted cartesian basis functions of B1U symmetry. + There are 18 symmetry adapted cartesian basis functions of B2U symmetry. + There are 18 symmetry adapted cartesian basis functions of B3U symmetry. + There are 30 symmetry adapted basis functions of AG symmetry. + There are 7 symmetry adapted basis functions of B1G symmetry. + There are 16 symmetry adapted basis functions of B2G symmetry. + There are 16 symmetry adapted basis functions of B3G symmetry. + There are 7 symmetry adapted basis functions of AU symmetry. + There are 30 symmetry adapted basis functions of B1U symmetry. + There are 16 symmetry adapted basis functions of B2U symmetry. + There are 16 symmetry adapted basis functions of B3U symmetry. + 138 basis functions, 198 primitive gaussians, 160 cartesian basis functions + 7 alpha electrons 7 beta electrons + nuclear repulsion energy 24.8359060173 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 19:49:11 2019, MaxMem= 13421772800 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 138 RedAO= T EigKep= 1.19D-05 NBF= 30 7 16 16 7 30 16 16 + NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 30 7 16 16 7 30 16 16 + Leave Link 302 at Thu Apr 4 19:49:11 2019, MaxMem= 13421772800 cpu: 5.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 19:49:11 2019, MaxMem= 13421772800 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.53D-02 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -76.9872339632999 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) + Virtual (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) + (PIG) (PIG) (SGG) (SGU) (SGG) (DLTG) (DLTG) (PIU) + (PIU) (SGU) (PIG) (PIG) (SGU) (SGG) (DLTU) (DLTU) + (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) + (SGG) (SGU) (PIG) (PIG) (SGU) (DLTG) (DLTG) (SGG) + (PIU) (PIU) (DLTG) (DLTG) (SGG) (PHIU) (PHIU) + (DLTU) (DLTU) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) + (DLTU) (DLTU) (SGU) (SGU) (PHIG) (PHIG) (PIG) + (PIG) (PIU) (PIU) (DLTG) (DLTG) (PIG) (PIG) (SGG) + (PIU) (PIU) (SGU) (SGG) (DLTU) (DLTU) (SGU) (SGG) + (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (DLTG) (DLTG) + (SGU) (PIG) (PIG) (PIU) (PIU) (PHIU) (PHIU) (DLTU) + (DLTU) (SGG) (DLTG) (DLTG) (SGG) (PHIG) (PHIG) + (PIU) (PIU) (PIG) (PIG) (SGU) (DLTU) (DLTU) (DLTG) + (DLTG) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (PIU) + (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGU) + (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Thu Apr 4 19:49:11 2019, MaxMem= 13421772800 cpu: 5.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=52041018. + IVT= 100830 IEndB= 100830 NGot= 13421772800 MDV= 13409815515 + LenX= 13409815515 LenY= 13409789474 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -76.7176981706163 + DIIS: error= 4.65D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -76.7176981706163 IErMin= 1 ErrMin= 4.65D-02 + ErrMax= 4.65D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-01 BMatP= 2.01D-01 + IDIUse=3 WtCom= 5.35D-01 WtEn= 4.65D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.339 Goal= None Shift= 0.000 + GapD= 0.339 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=3.72D-03 MaxDP=1.31D-01 OVMax= 1.52D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -76.7889984587060 Delta-E= -0.071300288090 Rises=F Damp=T + DIIS: error= 1.76D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -76.7889984587060 IErMin= 2 ErrMin= 1.76D-02 + ErrMax= 1.76D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-02 BMatP= 2.01D-01 + IDIUse=3 WtCom= 8.24D-01 WtEn= 1.76D-01 + Coeff-Com: -0.667D+00 0.167D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.549D+00 0.155D+01 + Gap= 0.449 Goal= None Shift= 0.000 + RMSDP=1.98D-03 MaxDP=6.04D-02 DE=-7.13D-02 OVMax= 4.27D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -76.8503652440738 Delta-E= -0.061366785368 Rises=F Damp=F + DIIS: error= 1.91D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -76.8503652440738 IErMin= 3 ErrMin= 1.91D-03 + ErrMax= 1.91D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-04 BMatP= 4.02D-02 + IDIUse=3 WtCom= 9.81D-01 WtEn= 1.91D-02 + Coeff-Com: -0.355D-01 0.275D-01 0.101D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.349D-01 0.270D-01 0.101D+01 + Gap= 0.443 Goal= None Shift= 0.000 + RMSDP=2.17D-04 MaxDP=5.14D-03 DE=-6.14D-02 OVMax= 3.45D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -76.8505072062528 Delta-E= -0.000141962179 Rises=F Damp=F + DIIS: error= 2.59D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -76.8505072062528 IErMin= 4 ErrMin= 2.59D-04 + ErrMax= 2.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-06 BMatP= 1.50D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.59D-03 + Coeff-Com: 0.939D-02-0.118D-01-0.190D+00 0.119D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.936D-02-0.118D-01-0.189D+00 0.119D+01 + Gap= 0.443 Goal= None Shift= 0.000 + RMSDP=3.48D-05 MaxDP=9.09D-04 DE=-1.42D-04 OVMax= 6.91D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -76.8505111552554 Delta-E= -0.000003949003 Rises=F Damp=F + DIIS: error= 4.51D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -76.8505111552554 IErMin= 5 ErrMin= 4.51D-05 + ErrMax= 4.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-08 BMatP= 1.96D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.142D-03 0.461D-04 0.923D-02-0.203D+00 0.119D+01 + Coeff: -0.142D-03 0.461D-04 0.923D-02-0.203D+00 0.119D+01 + Gap= 0.443 Goal= None Shift= 0.000 + RMSDP=4.12D-06 MaxDP=1.02D-04 DE=-3.95D-06 OVMax= 1.54D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -76.8505112815182 Delta-E= -0.000000126263 Rises=F Damp=F + DIIS: error= 4.61D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -76.8505112815182 IErMin= 6 ErrMin= 4.61D-06 + ErrMax= 4.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-10 BMatP= 5.50D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.115D-03 0.169D-03 0.175D-02 0.141D-01-0.203D+00 0.119D+01 + Coeff: -0.115D-03 0.169D-03 0.175D-02 0.141D-01-0.203D+00 0.119D+01 + Gap= 0.443 Goal= None Shift= 0.000 + RMSDP=3.62D-07 MaxDP=1.43D-05 DE=-1.26D-07 OVMax= 1.96D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -76.8505112831428 Delta-E= -0.000000001625 Rises=F Damp=F + DIIS: error= 8.50D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -76.8505112831428 IErMin= 7 ErrMin= 8.50D-07 + ErrMax= 8.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-11 BMatP= 7.40D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.126D-04-0.151D-04-0.432D-03 0.871D-03 0.155D-01-0.208D+00 + Coeff-Com: 0.119D+01 + Coeff: 0.126D-04-0.151D-04-0.432D-03 0.871D-03 0.155D-01-0.208D+00 + Coeff: 0.119D+01 + Gap= 0.443 Goal= None Shift= 0.000 + RMSDP=5.19D-08 MaxDP=1.54D-06 DE=-1.62D-09 OVMax= 2.65D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -76.8505112831767 Delta-E= -0.000000000034 Rises=F Damp=F + DIIS: error= 1.56D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -76.8505112831767 IErMin= 8 ErrMin= 1.56D-07 + ErrMax= 1.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-13 BMatP= 1.41D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.481D-05 0.692D-05 0.116D-03-0.373D-03-0.323D-02 0.565D-01 + Coeff-Com: -0.444D+00 0.139D+01 + Coeff: -0.481D-05 0.692D-05 0.116D-03-0.373D-03-0.323D-02 0.565D-01 + Coeff: -0.444D+00 0.139D+01 + Gap= 0.443 Goal= None Shift= 0.000 + RMSDP=2.77D-08 MaxDP=1.43D-06 DE=-3.39D-11 OVMax= 6.55D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -76.8505112831784 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 1.26D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -76.8505112831784 IErMin= 9 ErrMin= 1.26D-08 + ErrMax= 1.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-15 BMatP= 5.52D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.721D-06-0.971D-06-0.174D-04 0.974D-04 0.689D-04-0.551D-02 + Coeff-Com: 0.634D-01-0.299D+00 0.124D+01 + Coeff: 0.721D-06-0.971D-06-0.174D-04 0.974D-04 0.689D-04-0.551D-02 + Coeff: 0.634D-01-0.299D+00 0.124D+01 + Gap= 0.443 Goal= None Shift= 0.000 + RMSDP=2.03D-09 MaxDP=1.00D-07 DE=-1.68D-12 OVMax= 7.31D-08 + + SCF Done: E(ROHF) = -76.8505112832 A.U. after 9 cycles + NFock= 9 Conv=0.20D-08 -V/T= 2.0020 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.670066315523D+01 PE=-2.285020816422D+02 EE= 5.011500118650D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Thu Apr 4 19:49:13 2019, MaxMem= 13421772800 cpu: 33.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.53D-02 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.09D-04 + Largest core mixing into a valence orbital is 4.01D-05 + Largest valence mixing into a core orbital is 2.09D-04 + Largest core mixing into a valence orbital is 4.01D-05 + Range of M.O.s used for correlation: 3 138 + NBasis= 138 NAE= 7 NBE= 7 NFC= 2 NFV= 0 + NROrb= 136 NOA= 5 NOB= 5 NVA= 131 NVB= 131 + + **** Warning!!: The largest alpha MO coefficient is 0.10627666D+03 + + + **** Warning!!: The largest beta MO coefficient is 0.10627666D+03 + + Singles contribution to E2= -0.7623891598D-16 + Leave Link 801 at Thu Apr 4 19:49:13 2019, MaxMem= 13421772800 cpu: 10.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 5 LenV= 13421070067 + LASXX= 790446 LTotXX= 790446 LenRXX= 1604490 + LTotAB= 814044 MaxLAS= 4659360 LenRXY= 0 + NonZer= 2394936 LenScr= 4128768 LnRSAI= 4659360 + LnScr1= 7340032 LExtra= 0 Total= 17732650 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 5 LenV= 13421070067 + LASXX= 790446 LTotXX= 790446 LenRXX= 1544138 + LTotAB= 753692 MaxLAS= 4659360 LenRXY= 0 + NonZer= 2334584 LenScr= 3932160 LnRSAI= 4659360 + LnScr1= 7340032 LExtra= 0 Total= 17475690 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1443405428D-01 E2= -0.3604493439D-01 + alpha-beta T2 = 0.8890552867D-01 E2= -0.2411325395D+00 + beta-beta T2 = 0.1443405428D-01 E2= -0.3604493439D-01 + ANorm= 0.1057248144D+01 + E2 = -0.3132224082D+00 EUMP2 = -0.77163733691428D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.76850511283D+02 E(PMP2)= -0.77163733691D+02 + Leave Link 804 at Thu Apr 4 19:49:15 2019, MaxMem= 13421772800 cpu: 38.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=51942010. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + MP4(R+Q)= 0.19114992D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 8.4786212D-02 conv= 1.00D-05. + RLE energy= -0.3038351748 + E3= -0.94377319D-02 EROMP3= -0.77173171423D+02 + E4(SDQ)= -0.19442808D-02 ROMP4(SDQ)= -0.77175115704D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.30354515 E(Corr)= -77.154056432 + NORM(A)= 0.10529269D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.2852595D-01 conv= 1.00D-05. + RLE energy= -0.3070336502 + DE(Corr)= -0.31299274 E(CORR)= -77.163504023 Delta=-9.45D-03 + NORM(A)= 0.10541460D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.3953814D-01 conv= 1.00D-05. + RLE energy= -0.3176667694 + DE(Corr)= -0.31625619 E(CORR)= -77.166767471 Delta=-3.26D-03 + NORM(A)= 0.10596376D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.2057748D-01 conv= 1.00D-05. + RLE energy= -0.3235193719 + DE(Corr)= -0.32031948 E(CORR)= -77.170830768 Delta=-4.06D-03 + NORM(A)= 0.10646098D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.0381310D-02 conv= 1.00D-05. + RLE energy= -0.3251314815 + DE(Corr)= -0.32405928 E(CORR)= -77.174570564 Delta=-3.74D-03 + NORM(A)= 0.10661927D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 7.6368076D-03 conv= 1.00D-05. + RLE energy= -0.3246876914 + DE(Corr)= -0.32491720 E(CORR)= -77.175428488 Delta=-8.58D-04 + NORM(A)= 0.10658660D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 8.8592947D-04 conv= 1.00D-05. + RLE energy= -0.3246711090 + DE(Corr)= -0.32467374 E(CORR)= -77.175185022 Delta= 2.43D-04 + NORM(A)= 0.10658606D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.8296714D-04 conv= 1.00D-05. + RLE energy= -0.3246767799 + DE(Corr)= -0.32467878 E(CORR)= -77.175190059 Delta=-5.04D-06 + NORM(A)= 0.10658605D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 7.5849033D-05 conv= 1.00D-05. + RLE energy= -0.3246760657 + DE(Corr)= -0.32467575 E(CORR)= -77.175187032 Delta= 3.03D-06 + NORM(A)= 0.10658601D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.1605885D-05 conv= 1.00D-05. + RLE energy= -0.3246760970 + DE(Corr)= -0.32467603 E(CORR)= -77.175187317 Delta=-2.85D-07 + NORM(A)= 0.10658601D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 7.3989944D-06 conv= 1.00D-05. + RLE energy= -0.3246760504 + DE(Corr)= -0.32467604 E(CORR)= -77.175187327 Delta=-9.81D-09 + NORM(A)= 0.10658601D+01 + CI/CC converged in 11 iterations to DelEn=-9.81D-09 Conv= 1.00D-07 ErrA1= 7.40D-06 Conv= 1.00D-05 + Largest amplitude= 6.35D-02 + Time for triples= 32031.24 seconds. + T4(CCSD)= -0.17343922D-01 + T5(CCSD)= 0.57864946D-03 + CCSD(T)= -0.77191952600D+02 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 20:12:54 2019, MaxMem= 13421772800 cpu: 32744.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) + Virtual (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) + (SGG) (PIG) (PIG) (SGU) (SGU) (PIU) (PIU) (SGG) + (DLTG) (DLTG) (SGG) (PIG) (PIG) (DLTU) (DLTU) + (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGU) (SGU) + (PIU) (PIU) (SGG) (PIG) (PIG) (DLTG) (DLTG) (SGG) + (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) + (PIG) (PIG) (SGU) (PHIU) (PHIU) (SGG) (PIU) (PIU) + (DLTU) (DLTU) (SGU) (PHIG) (PHIG) (SGU) (PIG) + (PIG) (PIU) (PIU) (DLTG) (DLTG) (PIG) (PIG) (SGG) + (PIU) (PIU) (SGU) (SGG) (DLTU) (DLTU) (SGU) (SGG) + (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGU) (DLTG) + (DLTG) (PIG) (PIG) (PIU) (PIU) (PHIU) (PHIU) (DLTU) + (DLTU) (DLTG) (DLTG) (SGG) (PHIG) (PHIG) (SGG) + (PIU) (PIU) (PIG) (PIG) (SGU) (DLTU) (DLTU) (DLTG) + (DLTG) (SGU) (DLTU) (DLTU) (SGG) (PIU) (PIU) (PIG) + (PIG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGU) + (SGU) (PIG) (PIG) (SGG) (SGG) (SGU) + The electronic state is 1-SGG. + Alpha occ. eigenvalues -- -11.24257 -11.23866 -1.03182 -0.76715 -0.68158 + Alpha occ. eigenvalues -- -0.41196 -0.41196 + Alpha virt. eigenvalues -- 0.03103 0.03263 0.09293 0.09293 0.09546 + Alpha virt. eigenvalues -- 0.09546 0.10723 0.11117 0.14322 0.19155 + Alpha virt. eigenvalues -- 0.19155 0.22813 0.25873 0.27685 0.27685 + Alpha virt. eigenvalues -- 0.28139 0.30053 0.30053 0.37889 0.38782 + Alpha virt. eigenvalues -- 0.38782 0.39965 0.39965 0.41289 0.42092 + Alpha virt. eigenvalues -- 0.42632 0.42632 0.48588 0.48588 0.51013 + Alpha virt. eigenvalues -- 0.59164 0.60312 0.60312 0.65358 0.84690 + Alpha virt. eigenvalues -- 0.84690 0.89386 0.89386 0.89822 0.90094 + Alpha virt. eigenvalues -- 0.93756 0.93756 0.97783 1.01015 1.01015 + Alpha virt. eigenvalues -- 1.02834 1.02834 1.02924 1.02924 1.02952 + Alpha virt. eigenvalues -- 1.05280 1.05280 1.14186 1.18504 1.18504 + Alpha virt. eigenvalues -- 1.19498 1.19498 1.20960 1.29785 1.29785 + Alpha virt. eigenvalues -- 1.38369 1.40722 1.40722 1.54837 1.54837 + Alpha virt. eigenvalues -- 1.64038 1.64038 1.76683 1.76683 1.78767 + Alpha virt. eigenvalues -- 1.92342 1.92342 1.93248 1.99904 2.03482 + Alpha virt. eigenvalues -- 2.03482 2.18081 2.19991 2.35675 2.35675 + Alpha virt. eigenvalues -- 2.80598 2.81192 2.81192 3.01067 3.06267 + Alpha virt. eigenvalues -- 3.16960 3.16960 3.21086 3.21086 3.32995 + Alpha virt. eigenvalues -- 3.32995 3.36022 3.36022 3.44332 3.44332 + Alpha virt. eigenvalues -- 3.57577 3.57577 3.64432 3.70088 3.70088 + Alpha virt. eigenvalues -- 3.73360 3.82782 3.82782 3.86293 3.86293 + Alpha virt. eigenvalues -- 3.90794 4.11632 4.11632 4.16954 4.16954 + Alpha virt. eigenvalues -- 4.33542 4.68205 4.68205 4.71480 4.74711 + Alpha virt. eigenvalues -- 4.74711 4.80546 4.80546 5.03980 5.03980 + Alpha virt. eigenvalues -- 5.28602 5.42665 5.87212 5.87212 6.23574 + Alpha virt. eigenvalues -- 6.71522 6.81240 6.81240 7.05712 13.87234 + Alpha virt. eigenvalues -- 19.88482 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O + Eigenvalues -- -11.24257 -11.23866 -1.03182 -0.76715 -0.68158 + 1 1 C 1S 0.69159 0.69255 -0.15746 -0.09989 -0.00348 + 2 2S -0.00478 -0.00296 0.37637 0.25666 0.01252 + 3 3S 0.03085 0.03069 0.07977 0.05303 0.00141 + 4 4S 0.00155 0.02400 0.19728 0.61806 0.19820 + 5 5S -0.00085 -0.01852 -0.01037 0.31395 0.01442 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00031 0.00089 -0.09828 0.11131 0.21858 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ -0.00355 -0.00942 -0.03221 0.11013 0.23210 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00375 -0.04015 0.00051 -0.03867 0.17105 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00019 0.00333 -0.00900 -0.06429 0.00258 + 18 10D 0 0.00092 0.00130 0.02317 0.01334 -0.00321 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00411 -0.00072 0.04061 0.05239 0.01752 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 -0.00179 0.00018 -0.00409 0.04978 -0.00253 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 -0.00014 -0.00056 -0.00046 -0.00058 0.00570 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00047 -0.00353 0.00184 0.01706 0.00980 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 2 C 1S 0.69159 -0.69255 -0.15746 0.09989 -0.00348 + 48 2S -0.00478 0.00296 0.37637 -0.25666 0.01252 + 49 3S 0.03085 -0.03069 0.07977 -0.05303 0.00141 + 50 4S 0.00155 -0.02400 0.19728 -0.61806 0.19820 + 51 5S -0.00085 0.01852 -0.01037 -0.31395 0.01442 + 52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 6PZ -0.00031 0.00089 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+ 138 9D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 + 1 C 7.381571 -0.890049 -0.089473 0.247355 + 2 C -0.890049 7.381571 0.247355 -0.089473 + 3 H -0.089473 0.247355 0.191028 0.001684 + 4 H 0.247355 -0.089473 0.001684 0.191028 + Atomic-Atomic Spin Densities. + 1 2 3 4 + 1 C 0.000000 0.000000 0.000000 0.000000 + 2 C 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C -0.649405 0.000000 + 2 C -0.649405 0.000000 + 3 H 0.649405 0.000000 + 4 H 0.649405 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 0.000000 + 2 C 0.000000 0.000000 + Electronic spatial extent (au): = 60.9282 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -14.0096 YY= -14.0096 ZZ= -6.6961 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -2.4378 YY= -2.4378 ZZ= 4.8757 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -17.7021 YYYY= -17.7021 ZZZZ= -35.9449 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -5.9007 XXZZ= -12.5888 YYZZ= -12.5888 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.483590601728D+01 E-N=-2.285020817244D+02 KE= 7.670066315523D+01 + Symmetry AG KE= 3.801893974909D+01 + Symmetry B1G KE= 2.151783234032D-33 + Symmetry B2G KE= 3.133590099643D-19 + Symmetry B3G KE= 8.015145201974D-20 + Symmetry AU KE= 1.072620729903D-31 + Symmetry B1U KE= 3.448620464237D+01 + Symmetry B2U KE= 2.097759381884D+00 + Symmetry B3U KE= 2.097759381884D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -11.242573 15.993737 + 2 (SGU)--O -11.238664 16.035454 + 3 (SGG)--O -1.031824 1.785375 + 4 (SGU)--O -0.767154 1.207649 + 5 (SGG)--O -0.681580 1.230357 + 6 (PIU)--O -0.411957 1.048880 + 7 (PIU)--O -0.411957 1.048880 + 8 (SGG)--V 0.031034 0.051208 + 9 (SGU)--V 0.032630 0.048980 + 10 (PIG)--V 0.092933 0.165899 + 11 (PIG)--V 0.092933 0.165899 + 12 (PIU)--V 0.095455 0.140605 + 13 (PIU)--V 0.095455 0.140605 + 14 (SGG)--V 0.107227 0.140761 + 15 (SGU)--V 0.111170 0.189645 + 16 (SGG)--V 0.143216 0.229826 + 17 (PIG)--V 0.191553 0.732366 + 18 (PIG)--V 0.191553 0.732366 + 19 (SGU)--V 0.228126 0.300280 + 20 (SGU)--V 0.258730 0.552170 + 21 (PIU)--V 0.276849 0.328883 + 22 (PIU)--V 0.276849 0.328883 + 23 (SGG)--V 0.281385 0.543024 + 24 (DLTG)--V 0.300534 0.325352 + 25 (DLTG)--V 0.300534 0.325352 + 26 (SGG)--V 0.378889 0.467216 + 27 (PIG)--V 0.387824 0.533310 + 28 (PIG)--V 0.387824 0.533310 + 29 (DLTU)--V 0.399652 0.408447 + 30 (DLTU)--V 0.399652 0.408447 + 31 (SGG)--V 0.412888 0.674345 + 32 (SGU)--V 0.420925 0.861522 + 33 (PIG)--V 0.426324 0.792173 + 34 (PIG)--V 0.426324 0.792173 + 35 (PIU)--V 0.485883 0.721980 + 36 (PIU)--V 0.485883 0.721980 + 37 (SGU)--V 0.510125 0.649633 + 38 (SGU)--V 0.591640 1.002234 + 39 (PIU)--V 0.603120 0.782233 + 40 (PIU)--V 0.603120 0.782233 + 41 (SGG)--V 0.653577 1.202633 + 42 (PIG)--V 0.846901 1.405888 + 43 (PIG)--V 0.846901 1.405888 + 44 (DLTG)--V 0.893862 1.002991 + 45 (DLTG)--V 0.893862 1.002991 + 46 (SGG)--V 0.898221 1.040305 + 47 (SGU)--V 0.900940 1.357824 + 48 (PIU)--V 0.937564 1.099255 + 49 (PIU)--V 0.937564 1.099255 + 50 (SGG)--V 0.977830 1.703766 + 51 (DLTG)--V 1.010145 1.209043 + 52 (DLTG)--V 1.010145 1.209043 + 53 (DLTU)--V 1.028343 1.105927 + 54 (DLTU)--V 1.028343 1.105927 + 55 (PIG)--V 1.029238 1.209230 + 56 (PIG)--V 1.029238 1.209230 + 57 (SGU)--V 1.029515 1.435304 + 58 (PHIU)--V 1.052799 1.093578 + 59 (PHIU)--V 1.052799 1.093578 + 60 (SGG)--V 1.141860 1.437579 + 61 (PIU)--V 1.185043 1.473802 + 62 (PIU)--V 1.185043 1.473802 + 63 (DLTU)--V 1.194979 1.323111 + 64 (DLTU)--V 1.194979 1.323111 + 65 (SGU)--V 1.209598 1.643146 + 66 (PHIG)--V 1.297855 1.335654 + 67 (PHIG)--V 1.297855 1.335654 + 68 (SGU)--V 1.383693 2.786942 + 69 (PIG)--V 1.407221 1.637696 + 70 (PIG)--V 1.407221 1.637696 + 71 (PIU)--V 1.548366 2.074175 + 72 (PIU)--V 1.548366 2.074175 + 73 (DLTG)--V 1.640383 1.723196 + 74 (DLTG)--V 1.640383 1.723196 + 75 (PIG)--V 1.766829 2.449283 + 76 (PIG)--V 1.766829 2.449283 + 77 (SGG)--V 1.787669 2.096790 + 78 (PIU)--V 1.923415 2.306752 + 79 (PIU)--V 1.923415 2.306752 + 80 (SGU)--V 1.932482 2.607096 + 81 (SGG)--V 1.999038 2.849114 + 82 (DLTU)--V 2.034821 2.225528 + 83 (DLTU)--V 2.034821 2.225528 + 84 (SGU)--V 2.180811 3.543850 + 85 (SGG)--V 2.199914 3.393755 + 86 (PIG)--V 2.356754 2.654729 + 87 (PIG)--V 2.356754 2.654729 + 88 (SGU)--V 2.805981 4.120523 + 89 (PIU)--V 2.811921 4.917323 + 90 (PIU)--V 2.811921 4.917323 + 91 (SGG)--V 3.010674 4.072077 + 92 (SGU)--V 3.062668 4.001319 + 93 (DLTG)--V 3.169595 3.940936 + 94 (DLTG)--V 3.169595 3.940936 + 95 (PIG)--V 3.210855 4.121962 + 96 (PIG)--V 3.210855 4.121962 + 97 (PIU)--V 3.329948 4.251922 + 98 (PIU)--V 3.329948 4.251922 + 99 (PHIU)--V 3.360220 3.807973 + 100 (PHIU)--V 3.360220 3.807973 + 101 (DLTU)--V 3.443320 4.098157 + 102 (DLTU)--V 3.443320 4.098157 + 103 (DLTG)--V 3.575766 4.267675 + 104 (DLTG)--V 3.575766 4.267675 + 105 (SGG)--V 3.644317 5.295648 + 106 (PHIG)--V 3.700884 4.162034 + 107 (PHIG)--V 3.700884 4.162034 + 108 (SGG)--V 3.733604 4.930125 + 109 (PIU)--V 3.827822 4.785721 + 110 (PIU)--V 3.827822 4.785721 + 111 (PIG)--V 3.862933 6.250736 + 112 (PIG)--V 3.862933 6.250736 + 113 (SGU)--V 3.907936 6.038435 + 114 (DLTU)--V 4.116316 4.878970 + 115 (DLTU)--V 4.116316 4.878970 + 116 (DLTG)--V 4.169541 4.648109 + 117 (DLTG)--V 4.169541 4.648109 + 118 (SGU)--V 4.335417 5.798735 + 119 (DLTU)--V 4.682053 5.193915 + 120 (DLTU)--V 4.682053 5.193915 + 121 (SGG)--V 4.714796 6.000715 + 122 (PIU)--V 4.747106 5.301922 + 123 (PIU)--V 4.747106 5.301922 + 124 (PIG)--V 4.805457 5.718297 + 125 (PIG)--V 4.805457 5.718297 + 126 (PIG)--V 5.039803 5.602443 + 127 (PIG)--V 5.039803 5.602443 + 128 (SGU)--V 5.286020 6.309958 + 129 (SGG)--V 5.426645 7.676162 + 130 (PIU)--V 5.872122 6.716061 + 131 (PIU)--V 5.872122 6.716061 + 132 (SGU)--V 6.235736 9.034018 + 133 (SGU)--V 6.715216 7.853457 + 134 (PIG)--V 6.812404 7.787975 + 135 (PIG)--V 6.812404 7.787975 + 136 (SGG)--V 7.057121 10.999784 + 137 (SGG)--V 13.872339 30.781865 + 138 (SGU)--V 19.884815 44.793404 + Total kinetic energy from orbitals= 7.670066315523D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 C(13) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 20:12:55 2019, MaxMem= 13421772800 cpu: 7.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\C2H2\LOOS\04-Apr-2019 + \0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\C\C,1,1.1989086 + \X,2,1.,1,90.\H,2,1.06216907,3,90.,1,180.,0\X,1,1.,2,90.,3,180.,0\H,1, + 1.06216907,5,90.,2,180.,0\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-76 + .8505113\MP2=-77.1637337\MP3=-77.1731714\PUHF=-76.8505113\PMP2-0=-77.1 + 637337\MP4SDQ=-77.1751157\CCSD=-77.1751873\CCSD(T)=-77.1919526\RMSD=2. + 030e-09\PG=D*H [C*(H1C1.C1H1)]\\@ + + + TOWERING GENIUS DISDAINS A BEATEN PATH. IT SEEKS + REGIONS HITHERTO UNEXPLORED. + + -- ABRAHAM LINCOLN + Job cpu time: 0 days 9 hours 7 minutes 34.4 seconds. + File lengths (MBytes): RWF= 189 Int= 0 D2E= 0 Chk= 3 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 20:12:55 2019. diff --git a/G09/Large_core/Molecules/avtz/C2H4.out b/G09/Large_core/Molecules/avtz/C2H4.out new file mode 100644 index 0000000..f4518da --- /dev/null +++ b/G09/Large_core/Molecules/avtz/C2H4.out @@ -0,0 +1,18795 @@ + Entering Gaussian System, Link 0=g09 + Input=C2H4.inp + Output=C2H4.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-116475.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 116476. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 20:12:55 2019, MaxMem= 13421772800 cpu: 1.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + C 1 RCC + H 1 RCH 2 HCC + H 1 RCH 2 HCC 3 180. 0 + H 2 RCH 1 HCC 3 0. 0 + H 2 RCH 1 HCC 3 180. 0 + Variables: + RCC 1.32719 + RCH 1.08577 + HCC 121.95018 + + NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 + IAtWgt= 12 12 1 1 1 1 + AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Thu Apr 4 20:12:55 2019, MaxMem= 13421772800 cpu: 1.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 6 0 0.000000 0.000000 1.327189 + 3 1 0 0.921289 0.000000 -0.574572 + 4 1 0 -0.921289 0.000000 -0.574572 + 5 1 0 0.921289 0.000000 1.901761 + 6 1 0 -0.921289 0.000000 1.901761 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.327189 0.000000 + 3 H 1.085775 2.113165 0.000000 + 4 H 1.085775 2.113165 1.842578 0.000000 + 5 H 2.113165 1.085775 2.476333 3.086635 0.000000 + 6 H 2.113165 1.085775 3.086635 2.476333 1.842578 + 6 + 6 H 0.000000 + Stoichiometry C2H4 + Framework group D2H[C2"(C.C),SG(H4)] + Deg. of freedom 3 + Full point group D2H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup D2 NOp 4 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.663594 + 2 6 0 0.000000 0.000000 -0.663594 + 3 1 0 0.000000 0.921289 1.238166 + 4 1 0 0.000000 -0.921289 1.238166 + 5 1 0 0.000000 0.921289 -1.238166 + 6 1 0 0.000000 -0.921289 -1.238166 + --------------------------------------------------------------------- + Rotational constants (GHZ): 147.6999281 30.1740593 25.0554140 + Leave Link 202 at Thu Apr 4 20:12:55 2019, MaxMem= 13421772800 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 104 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.254011736008 + 0.8236000000D+04 0.5419783203D-03 + 0.1235000000D+04 0.4192873817D-02 + 0.2808000000D+03 0.2152216205D-01 + 0.7927000000D+02 0.8353432195D-01 + 0.2559000000D+02 0.2395828457D+00 + 0.8997000000D+01 0.4428528419D+00 + 0.3319000000D+01 0.3517995618D+00 + Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 1.254011736008 + 0.2808000000D+03 -0.5949224937D-04 + 0.7927000000D+02 -0.1148158310D-02 + 0.2559000000D+02 -0.1001913745D-01 + 0.8997000000D+01 -0.6121949230D-01 + 0.3319000000D+01 -0.1732698541D+00 + 0.3643000000D+00 0.1072915192D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.254011736008 + 0.9059000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.254011736008 + 0.1285000000D+00 0.1000000000D+01 + Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.254011736008 + 0.4402000000D-01 0.1000000000D+01 + Atom C1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 1.254011736008 + 0.1871000000D+02 0.3942638716D-01 + 0.4133000000D+01 0.2440889849D+00 + 0.1200000000D+01 0.8154920089D+00 + Atom C1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 1.254011736008 + 0.3827000000D+00 0.1000000000D+01 + Atom C1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 1.254011736008 + 0.1209000000D+00 0.1000000000D+01 + Atom C1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 1.254011736008 + 0.3569000000D-01 0.1000000000D+01 + Atom C1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 1.254011736008 + 0.1097000000D+01 0.1000000000D+01 + Atom C1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 1.254011736008 + 0.3180000000D+00 0.1000000000D+01 + Atom C1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 1.254011736008 + 0.1000000000D+00 0.1000000000D+01 + Atom C1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 1.254011736008 + 0.7610000000D+00 0.1000000000D+01 + Atom C1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 1.254011736008 + 0.2680000000D+00 0.1000000000D+01 + Atom C2 Shell 15 S 7 bf 47 - 47 0.000000000000 0.000000000000 -1.254011736008 + 0.8236000000D+04 0.5419783203D-03 + 0.1235000000D+04 0.4192873817D-02 + 0.2808000000D+03 0.2152216205D-01 + 0.7927000000D+02 0.8353432195D-01 + 0.2559000000D+02 0.2395828457D+00 + 0.8997000000D+01 0.4428528419D+00 + 0.3319000000D+01 0.3517995618D+00 + Atom C2 Shell 16 S 6 bf 48 - 48 0.000000000000 0.000000000000 -1.254011736008 + 0.2808000000D+03 -0.5949224937D-04 + 0.7927000000D+02 -0.1148158310D-02 + 0.2559000000D+02 -0.1001913745D-01 + 0.8997000000D+01 -0.6121949230D-01 + 0.3319000000D+01 -0.1732698541D+00 + 0.3643000000D+00 0.1072915192D+01 + Atom C2 Shell 17 S 1 bf 49 - 49 0.000000000000 0.000000000000 -1.254011736008 + 0.9059000000D+00 0.1000000000D+01 + Atom C2 Shell 18 S 1 bf 50 - 50 0.000000000000 0.000000000000 -1.254011736008 + 0.1285000000D+00 0.1000000000D+01 + Atom C2 Shell 19 S 1 bf 51 - 51 0.000000000000 0.000000000000 -1.254011736008 + 0.4402000000D-01 0.1000000000D+01 + Atom C2 Shell 20 P 3 bf 52 - 54 0.000000000000 0.000000000000 -1.254011736008 + 0.1871000000D+02 0.3942638716D-01 + 0.4133000000D+01 0.2440889849D+00 + 0.1200000000D+01 0.8154920089D+00 + Atom C2 Shell 21 P 1 bf 55 - 57 0.000000000000 0.000000000000 -1.254011736008 + 0.3827000000D+00 0.1000000000D+01 + Atom C2 Shell 22 P 1 bf 58 - 60 0.000000000000 0.000000000000 -1.254011736008 + 0.1209000000D+00 0.1000000000D+01 + Atom C2 Shell 23 P 1 bf 61 - 63 0.000000000000 0.000000000000 -1.254011736008 + 0.3569000000D-01 0.1000000000D+01 + Atom C2 Shell 24 D 1 bf 64 - 68 0.000000000000 0.000000000000 -1.254011736008 + 0.1097000000D+01 0.1000000000D+01 + Atom C2 Shell 25 D 1 bf 69 - 73 0.000000000000 0.000000000000 -1.254011736008 + 0.3180000000D+00 0.1000000000D+01 + Atom C2 Shell 26 D 1 bf 74 - 78 0.000000000000 0.000000000000 -1.254011736008 + 0.1000000000D+00 0.1000000000D+01 + Atom C2 Shell 27 F 1 bf 79 - 85 0.000000000000 0.000000000000 -1.254011736008 + 0.7610000000D+00 0.1000000000D+01 + Atom C2 Shell 28 F 1 bf 86 - 92 0.000000000000 0.000000000000 -1.254011736008 + 0.2680000000D+00 0.1000000000D+01 + Atom H3 Shell 29 S 3 bf 93 - 93 0.000000000000 1.740983911482 2.339795424280 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H3 Shell 30 S 1 bf 94 - 94 0.000000000000 1.740983911482 2.339795424280 + 0.3258000000D+00 0.1000000000D+01 + Atom H3 Shell 31 S 1 bf 95 - 95 0.000000000000 1.740983911482 2.339795424280 + 0.1027000000D+00 0.1000000000D+01 + Atom H3 Shell 32 S 1 bf 96 - 96 0.000000000000 1.740983911482 2.339795424280 + 0.2526000000D-01 0.1000000000D+01 + Atom H3 Shell 33 P 1 bf 97 - 99 0.000000000000 1.740983911482 2.339795424280 + 0.1407000000D+01 0.1000000000D+01 + Atom H3 Shell 34 P 1 bf 100 - 102 0.000000000000 1.740983911482 2.339795424280 + 0.3880000000D+00 0.1000000000D+01 + Atom H3 Shell 35 P 1 bf 103 - 105 0.000000000000 1.740983911482 2.339795424280 + 0.1020000000D+00 0.1000000000D+01 + Atom H3 Shell 36 D 1 bf 106 - 110 0.000000000000 1.740983911482 2.339795424280 + 0.1057000000D+01 0.1000000000D+01 + Atom H3 Shell 37 D 1 bf 111 - 115 0.000000000000 1.740983911482 2.339795424280 + 0.2470000000D+00 0.1000000000D+01 + Atom H4 Shell 38 S 3 bf 116 - 116 0.000000000000 -1.740983911482 2.339795424280 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H4 Shell 39 S 1 bf 117 - 117 0.000000000000 -1.740983911482 2.339795424280 + 0.3258000000D+00 0.1000000000D+01 + Atom H4 Shell 40 S 1 bf 118 - 118 0.000000000000 -1.740983911482 2.339795424280 + 0.1027000000D+00 0.1000000000D+01 + Atom H4 Shell 41 S 1 bf 119 - 119 0.000000000000 -1.740983911482 2.339795424280 + 0.2526000000D-01 0.1000000000D+01 + Atom H4 Shell 42 P 1 bf 120 - 122 0.000000000000 -1.740983911482 2.339795424280 + 0.1407000000D+01 0.1000000000D+01 + Atom H4 Shell 43 P 1 bf 123 - 125 0.000000000000 -1.740983911482 2.339795424280 + 0.3880000000D+00 0.1000000000D+01 + Atom H4 Shell 44 P 1 bf 126 - 128 0.000000000000 -1.740983911482 2.339795424280 + 0.1020000000D+00 0.1000000000D+01 + Atom H4 Shell 45 D 1 bf 129 - 133 0.000000000000 -1.740983911482 2.339795424280 + 0.1057000000D+01 0.1000000000D+01 + Atom H4 Shell 46 D 1 bf 134 - 138 0.000000000000 -1.740983911482 2.339795424280 + 0.2470000000D+00 0.1000000000D+01 + Atom H5 Shell 47 S 3 bf 139 - 139 0.000000000000 1.740983911482 -2.339795424280 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H5 Shell 48 S 1 bf 140 - 140 0.000000000000 1.740983911482 -2.339795424280 + 0.3258000000D+00 0.1000000000D+01 + Atom H5 Shell 49 S 1 bf 141 - 141 0.000000000000 1.740983911482 -2.339795424280 + 0.1027000000D+00 0.1000000000D+01 + Atom H5 Shell 50 S 1 bf 142 - 142 0.000000000000 1.740983911482 -2.339795424280 + 0.2526000000D-01 0.1000000000D+01 + Atom H5 Shell 51 P 1 bf 143 - 145 0.000000000000 1.740983911482 -2.339795424280 + 0.1407000000D+01 0.1000000000D+01 + Atom H5 Shell 52 P 1 bf 146 - 148 0.000000000000 1.740983911482 -2.339795424280 + 0.3880000000D+00 0.1000000000D+01 + Atom H5 Shell 53 P 1 bf 149 - 151 0.000000000000 1.740983911482 -2.339795424280 + 0.1020000000D+00 0.1000000000D+01 + Atom H5 Shell 54 D 1 bf 152 - 156 0.000000000000 1.740983911482 -2.339795424280 + 0.1057000000D+01 0.1000000000D+01 + Atom H5 Shell 55 D 1 bf 157 - 161 0.000000000000 1.740983911482 -2.339795424280 + 0.2470000000D+00 0.1000000000D+01 + Atom H6 Shell 56 S 3 bf 162 - 162 0.000000000000 -1.740983911482 -2.339795424280 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H6 Shell 57 S 1 bf 163 - 163 0.000000000000 -1.740983911482 -2.339795424280 + 0.3258000000D+00 0.1000000000D+01 + Atom H6 Shell 58 S 1 bf 164 - 164 0.000000000000 -1.740983911482 -2.339795424280 + 0.1027000000D+00 0.1000000000D+01 + Atom H6 Shell 59 S 1 bf 165 - 165 0.000000000000 -1.740983911482 -2.339795424280 + 0.2526000000D-01 0.1000000000D+01 + Atom H6 Shell 60 P 1 bf 166 - 168 0.000000000000 -1.740983911482 -2.339795424280 + 0.1407000000D+01 0.1000000000D+01 + Atom H6 Shell 61 P 1 bf 169 - 171 0.000000000000 -1.740983911482 -2.339795424280 + 0.3880000000D+00 0.1000000000D+01 + Atom H6 Shell 62 P 1 bf 172 - 174 0.000000000000 -1.740983911482 -2.339795424280 + 0.1020000000D+00 0.1000000000D+01 + Atom H6 Shell 63 D 1 bf 175 - 179 0.000000000000 -1.740983911482 -2.339795424280 + 0.1057000000D+01 0.1000000000D+01 + Atom H6 Shell 64 D 1 bf 180 - 184 0.000000000000 -1.740983911482 -2.339795424280 + 0.2470000000D+00 0.1000000000D+01 + There are 42 symmetry adapted cartesian basis functions of AG symmetry. + There are 12 symmetry adapted cartesian basis functions of B1G symmetry. + There are 20 symmetry adapted cartesian basis functions of B2G symmetry. + There are 31 symmetry adapted cartesian basis functions of B3G symmetry. + There are 12 symmetry adapted cartesian basis functions of AU symmetry. + There are 42 symmetry adapted cartesian basis functions of B1U symmetry. + There are 31 symmetry adapted cartesian basis functions of B2U symmetry. + There are 20 symmetry adapted cartesian basis functions of B3U symmetry. + There are 35 symmetry adapted basis functions of AG symmetry. + There are 12 symmetry adapted basis functions of B1G symmetry. + There are 18 symmetry adapted basis functions of B2G symmetry. + There are 27 symmetry adapted basis functions of B3G symmetry. + There are 12 symmetry adapted basis functions of AU symmetry. + There are 35 symmetry adapted basis functions of B1U symmetry. + There are 27 symmetry adapted basis functions of B2U symmetry. + There are 18 symmetry adapted basis functions of B3U symmetry. + 184 basis functions, 252 primitive gaussians, 210 cartesian basis functions + 8 alpha electrons 8 beta electrons + nuclear repulsion energy 33.4056044609 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 20:12:55 2019, MaxMem= 13421772800 cpu: 1.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 184 RedAO= T EigKep= 3.67D-06 NBF= 35 12 18 27 12 35 27 18 + NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 35 12 18 27 12 35 27 18 + Leave Link 302 at Thu Apr 4 20:12:55 2019, MaxMem= 13421772800 cpu: 5.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 20:12:56 2019, MaxMem= 13421772800 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.53D-02 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -78.2626829003478 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) + Virtual (B2G) (AG) (B2U) (B1U) (B3U) (AG) (B3G) (AG) (B2U) + (B2G) (B1U) (AG) (B1U) (B2U) (B1G) (B3G) (B1U) + (AG) (B1U) (AU) (B3U) (B2U) (B3G) (B2G) (AG) (B2U) + (B3U) (B1U) (B3G) (AG) (B2U) (AG) (B1G) (B1U) + (B3G) (B2G) (B3U) (B1U) (B1U) (AU) (AG) (B3G) + (B2G) (B3G) (AG) (B2U) (B1G) (B1U) (B2U) (B3U) + (AG) (B1U) (B2U) (AG) (AU) (B3U) (B2G) (B3G) (AG) + (B1G) (B1U) (B2U) (B2G) (B1G) (B2U) (B3G) (B1U) + (AU) (B3U) (B1U) (AG) (B3G) (AU) (AG) (B1U) (B3U) + (B3G) (AG) (B2G) (B2U) (B1U) (B2G) (B3G) (B1G) + (B3U) (B2U) (AG) (B2U) (B3U) (B3G) (B1U) (B2G) + (AG) (B1U) (B2U) (AG) (B1U) (AU) (B1G) (AU) (B3G) + (B1U) (B3G) (B2U) (B2G) (B3G) (AG) (B1U) (B3U) + (AG) (B2U) (B2G) (B3U) (AG) (B1G) (B3G) (B1U) + (AU) (B1G) (B2U) (B3U) (AG) (B2G) (B1U) (B2U) + (B3U) (B2U) (AG) (B2G) (B3G) (AG) (B1U) (B3G) + (B1G) (B2U) (B1U) (AU) (AG) (B3G) (B2U) (B2G) + (AU) (B1U) (AG) (B3U) (B3G) (B1U) (B3U) (B1G) + (B3G) (AG) (B1U) (B2G) (B3U) (AU) (B2G) (B1U) + (B2U) (B1G) (B3G) (AG) (B2U) (B2G) (AG) (AU) (B3G) + (B1U) (B2U) (AG) (B1U) (B2U) (B1U) (B3G) (B3G) + (AG) (B1U) + The electronic state of the initial guess is 1-AG. + Leave Link 401 at Thu Apr 4 20:12:56 2019, MaxMem= 13421772800 cpu: 7.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=163466426. + IVT= 158438 IEndB= 158438 NGot= 13421772800 MDV= 13384738127 + LenX= 13384738127 LenY= 13384693586 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -77.9093311002748 + DIIS: error= 5.00D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -77.9093311002748 IErMin= 1 ErrMin= 5.00D-02 + ErrMax= 5.00D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-01 BMatP= 2.24D-01 + IDIUse=3 WtCom= 5.00D-01 WtEn= 5.00D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.331 Goal= None Shift= 0.000 + GapD= 0.331 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=1.97D-03 MaxDP=5.92D-02 OVMax= 1.73D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -77.9928867765610 Delta-E= -0.083555676286 Rises=F Damp=T + DIIS: error= 1.86D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -77.9928867765610 IErMin= 2 ErrMin= 1.86D-02 + ErrMax= 1.86D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-02 BMatP= 2.24D-01 + IDIUse=3 WtCom= 8.14D-01 WtEn= 1.86D-01 + Coeff-Com: -0.598D+00 0.160D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.487D+00 0.149D+01 + Gap= 0.416 Goal= None Shift= 0.000 + RMSDP=1.22D-03 MaxDP=3.59D-02 DE=-8.36D-02 OVMax= 5.31D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -78.0643324493996 Delta-E= -0.071445672839 Rises=F Damp=F + DIIS: error= 3.33D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -78.0643324493996 IErMin= 3 ErrMin= 3.33D-03 + ErrMax= 3.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-04 BMatP= 4.25D-02 + IDIUse=3 WtCom= 9.67D-01 WtEn= 3.33D-02 + Coeff-Com: -0.344D-01 0.185D-01 0.102D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.332D-01 0.179D-01 0.102D+01 + Gap= 0.411 Goal= None Shift= 0.000 + RMSDP=1.74D-04 MaxDP=5.02D-03 DE=-7.14D-02 OVMax= 7.23D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -78.0646323104539 Delta-E= -0.000299861054 Rises=F Damp=F + DIIS: error= 5.44D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -78.0646323104539 IErMin= 4 ErrMin= 5.44D-04 + ErrMax= 5.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-06 BMatP= 2.63D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.44D-03 + Coeff-Com: 0.121D-01-0.166D-01-0.208D+00 0.121D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.120D-01-0.165D-01-0.207D+00 0.121D+01 + Gap= 0.411 Goal= None Shift= 0.000 + RMSDP=3.73D-05 MaxDP=9.01D-04 DE=-3.00D-04 OVMax= 1.67D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -78.0646487493669 Delta-E= -0.000016438913 Rises=F Damp=F + DIIS: error= 1.21D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -78.0646487493669 IErMin= 5 ErrMin= 1.21D-04 + ErrMax= 1.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-07 BMatP= 7.40D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03 + Coeff-Com: 0.512D-03-0.740D-04-0.172D-01-0.139D+00 0.116D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.512D-03-0.739D-04-0.172D-01-0.138D+00 0.116D+01 + Gap= 0.411 Goal= None Shift= 0.000 + RMSDP=4.90D-06 MaxDP=1.20D-04 DE=-1.64D-05 OVMax= 4.14D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -78.0646493761014 Delta-E= -0.000000626735 Rises=F Damp=F + DIIS: error= 8.92D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -78.0646493761014 IErMin= 6 ErrMin= 8.92D-06 + ErrMax= 8.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-09 BMatP= 2.52D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.258D-03 0.260D-03 0.617D-02 0.802D-02-0.219D+00 0.120D+01 + Coeff: -0.258D-03 0.260D-03 0.617D-02 0.802D-02-0.219D+00 0.120D+01 + Gap= 0.411 Goal= None Shift= 0.000 + RMSDP=8.01D-07 MaxDP=1.93D-05 DE=-6.27D-07 OVMax= 4.09D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -78.0646493852154 Delta-E= -0.000000009114 Rises=F Damp=F + DIIS: error= 2.28D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -78.0646493852154 IErMin= 7 ErrMin= 2.28D-06 + ErrMax= 2.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-10 BMatP= 3.30D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.365D-04-0.314D-04-0.129D-02 0.116D-02 0.315D-01-0.336D+00 + Coeff-Com: 0.130D+01 + Coeff: 0.365D-04-0.314D-04-0.129D-02 0.116D-02 0.315D-01-0.336D+00 + Coeff: 0.130D+01 + Gap= 0.411 Goal= None Shift= 0.000 + RMSDP=1.18D-07 MaxDP=2.73D-06 DE=-9.11D-09 OVMax= 1.33D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -78.0646493856116 Delta-E= -0.000000000396 Rises=F Damp=F + DIIS: error= 3.71D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -78.0646493856116 IErMin= 8 ErrMin= 3.71D-07 + ErrMax= 3.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-12 BMatP= 1.26D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.105D-04 0.119D-04 0.291D-03-0.317D-03-0.683D-02 0.851D-01 + Coeff-Com: -0.427D+00 0.135D+01 + Coeff: -0.105D-04 0.119D-04 0.291D-03-0.317D-03-0.683D-02 0.851D-01 + Coeff: -0.427D+00 0.135D+01 + Gap= 0.411 Goal= None Shift= 0.000 + RMSDP=1.87D-08 MaxDP=4.75D-07 DE=-3.96D-10 OVMax= 3.00D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -78.0646493856247 Delta-E= -0.000000000013 Rises=F Damp=F + DIIS: error= 7.67D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -78.0646493856247 IErMin= 9 ErrMin= 7.67D-08 + ErrMax= 7.67D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.42D-14 BMatP= 3.34D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.204D-05-0.223D-05-0.585D-04 0.828D-04 0.118D-02-0.172D-01 + Coeff-Com: 0.948D-01-0.404D+00 0.133D+01 + Coeff: 0.204D-05-0.223D-05-0.585D-04 0.828D-04 0.118D-02-0.172D-01 + Coeff: 0.948D-01-0.404D+00 0.133D+01 + Gap= 0.411 Goal= None Shift= 0.000 + RMSDP=3.21D-09 MaxDP=1.24D-07 DE=-1.32D-11 OVMax= 4.80D-07 + + SCF Done: E(ROHF) = -78.0646493856 A.U. after 9 cycles + NFock= 9 Conv=0.32D-08 -V/T= 2.0018 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.792153188765D+01 PE=-2.480504780103D+02 EE= 5.865869227605D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Thu Apr 4 20:12:58 2019, MaxMem= 13421772800 cpu: 56.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.53D-02 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.07D-04 + Largest core mixing into a valence orbital is 3.66D-05 + Largest valence mixing into a core orbital is 2.07D-04 + Largest core mixing into a valence orbital is 3.66D-05 + Range of M.O.s used for correlation: 3 184 + NBasis= 184 NAE= 8 NBE= 8 NFC= 2 NFV= 0 + NROrb= 182 NOA= 6 NOB= 6 NVA= 176 NVB= 176 + + **** Warning!!: The largest alpha MO coefficient is 0.13229839D+03 + + + **** Warning!!: The largest beta MO coefficient is 0.13229839D+03 + + Singles contribution to E2= -0.2027897610D-14 + Leave Link 801 at Thu Apr 4 20:12:59 2019, MaxMem= 13421772800 cpu: 13.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 6 LenV= 13420666801 + LASXX= 2258835 LTotXX= 2258835 LenRXX= 4564858 + LTotAB= 2306023 MaxLAS= 8277360 LenRXY= 0 + NonZer= 6823693 LenScr= 10813440 LnRSAI= 8277360 + LnScr1= 12976128 LExtra= 0 Total= 36631786 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 6. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 6 LenV= 13420666801 + LASXX= 2258835 LTotXX= 2258835 LenRXX= 4412131 + LTotAB= 2153296 MaxLAS= 8277360 LenRXY= 0 + NonZer= 6670966 LenScr= 10485760 LnRSAI= 8277360 + LnScr1= 12976128 LExtra= 0 Total= 36151379 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 6. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1273540109D-01 E2= -0.3578842202D-01 + alpha-beta T2 = 0.8886173213D-01 E2= -0.2681469802D+00 + beta-beta T2 = 0.1273540109D-01 E2= -0.3578842202D-01 + ANorm= 0.1055619503D+01 + E2 = -0.3397238242D+00 EUMP2 = -0.78404373209827D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.78064649386D+02 E(PMP2)= -0.78404373210D+02 + Leave Link 804 at Thu Apr 4 20:13:02 2019, MaxMem= 13421772800 cpu: 83.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=163310046. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + MP4(R+Q)= 0.30937589D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 8.5392408D-02 conv= 1.00D-05. + RLE energy= -0.3308570730 + E3= -0.21833215D-01 EROMP3= -0.78426206424D+02 + E4(SDQ)= -0.17759079D-02 ROMP4(SDQ)= -0.78427982332D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.33061945 E(Corr)= -78.395268836 + NORM(A)= 0.10519516D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 3.7288837D-01 conv= 1.00D-05. + RLE energy= -0.3371924749 + DE(Corr)= -0.35205526 E(CORR)= -78.416704649 Delta=-2.14D-02 + NORM(A)= 0.10543565D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 2.9077862D-01 conv= 1.00D-05. + RLE energy= -0.3485282530 + DE(Corr)= -0.35461891 E(CORR)= -78.419268299 Delta=-2.56D-03 + NORM(A)= 0.10596180D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 1.8018219D-01 conv= 1.00D-05. + RLE energy= -0.3604430254 + DE(Corr)= -0.35789579 E(CORR)= -78.422545178 Delta=-3.28D-03 + NORM(A)= 0.10670564D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 3.5852961D-02 conv= 1.00D-05. + RLE energy= -0.3634693573 + DE(Corr)= -0.36240089 E(CORR)= -78.427050277 Delta=-4.51D-03 + NORM(A)= 0.10693067D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 3.2112334D-03 conv= 1.00D-05. + RLE energy= -0.3634887136 + DE(Corr)= -0.36347065 E(CORR)= -78.428120034 Delta=-1.07D-03 + NORM(A)= 0.10693692D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 9.1890845D-04 conv= 1.00D-05. + RLE energy= -0.3634843050 + DE(Corr)= -0.36348460 E(CORR)= -78.428133984 Delta=-1.40D-05 + NORM(A)= 0.10693740D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 3.0507478D-04 conv= 1.00D-05. + RLE energy= -0.3634861956 + DE(Corr)= -0.36348733 E(CORR)= -78.428136711 Delta=-2.73D-06 + NORM(A)= 0.10693729D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 8.1839101D-05 conv= 1.00D-05. + RLE energy= -0.3634856308 + DE(Corr)= -0.36348571 E(CORR)= -78.428135096 Delta= 1.61D-06 + NORM(A)= 0.10693728D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 2.3861124D-05 conv= 1.00D-05. + RLE energy= -0.3634857808 + DE(Corr)= -0.36348593 E(CORR)= -78.428135312 Delta=-2.16D-07 + NORM(A)= 0.10693725D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 6.2981195D-06 conv= 1.00D-05. + RLE energy= -0.3634858261 + DE(Corr)= -0.36348582 E(CORR)= -78.428135201 Delta= 1.10D-07 + NORM(A)= 0.10693726D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 2.3493725D-06 conv= 1.00D-05. + RLE energy= -0.3634858441 + DE(Corr)= -0.36348584 E(CORR)= -78.428135222 Delta=-2.06D-08 + NORM(A)= 0.10693726D+01 + CI/CC converged in 12 iterations to DelEn=-2.06D-08 Conv= 1.00D-07 ErrA1= 2.35D-06 Conv= 1.00D-05 + Largest amplitude= 8.23D-02 + Time for triples= 75228.75 seconds. + T4(CCSD)= -0.15863841D-01 + T5(CCSD)= 0.39979858D-03 + CCSD(T)= -0.78443599265D+02 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 21:08:33 2019, MaxMem= 13421772800 cpu: 76860.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) + Virtual (AG) (B1U) (B2U) (B3G) (B2G) (B3U) (AG) (B1U) + (AG) (B2U) (B3G) (B2G) (B1U) (AG) (B1G) (B2U) + (B1U) (AU) (AG) (B3U) (B1U) (B2U) (B3G) (B3G) + (B2G) (B2U) (AG) (B3U) (AG) (B1U) (AG) (B2U) (B2G) + (B1G) (B3G) (B1U) (B1U) (AU) (B3U) (B1U) (AG) + (B3G) (B2G) (B3G) (AG) (B2U) (B2U) (B1G) (AU) + (B1U) (AG) (B1U) (B2U) (B3U) (B3G) (AG) (B3U) + (B2G) (B1G) (B2U) (B1U) (AG) (B2U) (B3G) (B2G) + (B1G) (B1U) (AU) (B1U) (AG) (B3U) (B3G) (AU) (B1U) + (AG) (B3G) (B3U) (B2G) (AG) (B2U) (B3G) (B2G) + (B1G) (B1U) (B3U) (B2U) (AG) (B1U) (B3G) (B2U) + (B3U) (B2G) (AG) (B1U) (B2U) (AU) (B1U) (B1G) + (AG) (B3G) (AU) (B3G) (B2U) (B1U) (B2G) (B3G) + (AG) (B1U) (B3U) (B2U) (AG) (B2G) (AG) (B3U) (B3G) + (B1G) (B1U) (AU) (B1G) (B3U) (B2U) (AG) (B1U) + (B2G) (B3U) (B2U) (AG) (B2U) (B2G) (AG) (B3G) + (B1U) (B1G) (B3G) (B2U) (AU) (B1U) (AG) (B3G) + (B2U) (B2G) (AU) (B1U) (B3U) (B3G) (AG) (B1U) + (B1G) (B3U) (B3G) (B1U) (AU) (AG) (B3U) (B2G) + (B2G) (B2U) (B1G) (B3G) (AG) (B1U) (B2U) (B2G) + (B3G) (AU) (AG) (B1U) (B2U) (AG) (B1U) (B2U) (B1U) + (B3G) (B3G) (AG) (B1U) + The electronic state is 1-AG. + Alpha occ. eigenvalues -- -11.23200 -11.23023 -1.03515 -0.79249 -0.64161 + Alpha occ. eigenvalues -- -0.59090 -0.50469 -0.37872 + Alpha virt. eigenvalues -- 0.03247 0.04050 0.04244 0.06033 0.09217 + Alpha virt. eigenvalues -- 0.09655 0.10499 0.12001 0.14597 0.14707 + Alpha virt. eigenvalues -- 0.17422 0.17527 0.18631 0.19998 0.24039 + Alpha virt. eigenvalues -- 0.24065 0.26915 0.29225 0.30022 0.31394 + Alpha virt. eigenvalues -- 0.31856 0.33653 0.36057 0.37207 0.38930 + Alpha virt. eigenvalues -- 0.39986 0.40134 0.40281 0.41047 0.43890 + Alpha virt. eigenvalues -- 0.44687 0.44991 0.45018 0.45113 0.45190 + Alpha virt. eigenvalues -- 0.50078 0.53112 0.59392 0.59956 0.61646 + Alpha virt. eigenvalues -- 0.65343 0.69942 0.75511 0.79055 0.80107 + Alpha virt. eigenvalues -- 0.82065 0.82623 0.86273 0.89222 0.90224 + Alpha virt. eigenvalues -- 0.90985 0.92610 0.93266 0.93400 0.93637 + Alpha virt. eigenvalues -- 0.93896 0.96182 0.96508 1.00814 1.01121 + Alpha virt. eigenvalues -- 1.02248 1.05342 1.07107 1.07111 1.09306 + Alpha virt. eigenvalues -- 1.09377 1.10177 1.11816 1.12829 1.14111 + Alpha virt. eigenvalues -- 1.15342 1.17144 1.27126 1.29692 1.31303 + Alpha virt. eigenvalues -- 1.35683 1.39685 1.45424 1.47350 1.49123 + Alpha virt. eigenvalues -- 1.57606 1.59618 1.60524 1.61921 1.67151 + Alpha virt. eigenvalues -- 1.69355 1.72921 1.76393 1.77678 1.78183 + Alpha virt. eigenvalues -- 1.81682 1.82066 1.85532 1.93126 1.96032 + Alpha virt. eigenvalues -- 2.04176 2.06630 2.07302 2.09705 2.11378 + Alpha virt. eigenvalues -- 2.11446 2.22071 2.26491 2.30111 2.34271 + Alpha virt. eigenvalues -- 2.42751 2.54769 2.63396 2.86611 3.01425 + Alpha virt. eigenvalues -- 3.02727 3.24136 3.24240 3.26597 3.28246 + Alpha virt. eigenvalues -- 3.29266 3.33549 3.42609 3.45463 3.47219 + Alpha virt. eigenvalues -- 3.48209 3.57156 3.60584 3.61455 3.70235 + Alpha virt. eigenvalues -- 3.70740 3.72470 3.75030 3.78568 3.83768 + Alpha virt. eigenvalues -- 3.85072 3.87989 3.97641 4.00553 4.08592 + Alpha virt. eigenvalues -- 4.09698 4.11355 4.15295 4.23713 4.28167 + Alpha virt. eigenvalues -- 4.33155 4.37232 4.38193 4.50798 4.56031 + Alpha virt. eigenvalues -- 4.57992 4.58915 4.69413 4.69776 4.82303 + Alpha virt. eigenvalues -- 4.89923 4.93134 4.95991 4.96109 4.96805 + Alpha virt. eigenvalues -- 5.05260 5.15898 5.25675 5.26541 5.28485 + Alpha virt. eigenvalues 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0.211836 0.000840 0.001079 + 5 H -0.011188 0.338409 0.001079 0.000840 0.211836 0.013940 + 6 H -0.011188 0.338409 0.000840 0.001079 0.013940 0.211836 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C -0.890166 0.000000 + 2 C -0.890166 0.000000 + 3 H 0.445083 0.000000 + 4 H 0.445083 0.000000 + 5 H 0.445083 0.000000 + 6 H 0.445083 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 0.000000 + 2 C 0.000000 0.000000 + Electronic spatial extent (au): = 83.1143 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -16.0741 YY= -12.4599 ZZ= -12.1143 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -2.5247 YY= 1.0895 ZZ= 1.4351 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -20.9718 YYYY= -27.0613 ZZZZ= -68.0337 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -8.8253 XXZZ= -15.7963 YYZZ= -13.1130 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 3.340560446093D+01 E-N=-2.480504782745D+02 KE= 7.792153188765D+01 + Symmetry AG KE= 3.756171176253D+01 + Symmetry B1G KE= 7.190385749020D-22 + Symmetry B2G KE=-9.452721282098D-20 + Symmetry B3G KE= 2.087326166873D+00 + Symmetry AU KE=-1.627707623610D-21 + Symmetry B1U KE= 3.451137552525D+01 + Symmetry B2U KE= 1.854107378230D+00 + Symmetry B3U KE= 1.907011054763D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (AG)--O -11.231995 16.008532 + 2 (B1U)--O -11.230227 16.027869 + 3 (AG)--O -1.035152 1.494412 + 4 (B1U)--O -0.792490 1.227818 + 5 (B2U)--O -0.641608 0.927054 + 6 (AG)--O -0.590899 1.277912 + 7 (B3G)--O -0.504693 1.043663 + 8 (B3U)--O -0.378716 0.953506 + 9 (AG)--V 0.032467 0.059053 + 10 (B1U)--V 0.040504 0.056676 + 11 (B2U)--V 0.042437 0.055769 + 12 (B3G)--V 0.060330 0.066922 + 13 (B2G)--V 0.092171 0.232918 + 14 (B3U)--V 0.096554 0.146964 + 15 (AG)--V 0.104993 0.118016 + 16 (B1U)--V 0.120013 0.161800 + 17 (AG)--V 0.145974 0.255147 + 18 (B2U)--V 0.147072 0.218775 + 19 (B3G)--V 0.174222 0.227395 + 20 (B2G)--V 0.175269 0.754526 + 21 (B1U)--V 0.186315 0.273385 + 22 (AG)--V 0.199977 0.289898 + 23 (B1G)--V 0.240390 0.273839 + 24 (B2U)--V 0.240651 0.368344 + 25 (B1U)--V 0.269146 0.357162 + 26 (AU)--V 0.292250 0.306733 + 27 (AG)--V 0.300216 0.403692 + 28 (B3U)--V 0.313939 0.397144 + 29 (B1U)--V 0.318560 0.432712 + 30 (B2U)--V 0.336533 0.380662 + 31 (B3G)--V 0.360572 0.429213 + 32 (B3G)--V 0.372075 0.429565 + 33 (B2G)--V 0.389301 0.705648 + 34 (B2U)--V 0.399860 0.659752 + 35 (AG)--V 0.401341 0.705813 + 36 (B3U)--V 0.402812 0.431264 + 37 (AG)--V 0.410468 0.462572 + 38 (B1U)--V 0.438901 0.748088 + 39 (AG)--V 0.446868 0.606260 + 40 (B2U)--V 0.449905 0.726821 + 41 (B2G)--V 0.450184 0.513776 + 42 (B1G)--V 0.451133 0.484196 + 43 (B3G)--V 0.451899 0.615111 + 44 (B1U)--V 0.500776 0.543894 + 45 (B1U)--V 0.531116 0.750281 + 46 (AU)--V 0.593917 0.641835 + 47 (B3U)--V 0.599556 0.984496 + 48 (B1U)--V 0.616456 1.244638 + 49 (AG)--V 0.653433 0.974367 + 50 (B3G)--V 0.699424 0.782193 + 51 (B2G)--V 0.755109 1.241860 + 52 (B3G)--V 0.790551 1.410650 + 53 (AG)--V 0.801067 1.090622 + 54 (B2U)--V 0.820655 1.075538 + 55 (B2U)--V 0.826233 1.236530 + 56 (B1G)--V 0.862726 1.018605 + 57 (AU)--V 0.892222 0.961393 + 58 (B1U)--V 0.902235 1.501664 + 59 (AG)--V 0.909848 1.306786 + 60 (B1U)--V 0.926101 1.402939 + 61 (B2U)--V 0.932657 0.992993 + 62 (B3U)--V 0.933999 1.100138 + 63 (B3G)--V 0.936368 1.046160 + 64 (AG)--V 0.938960 1.250589 + 65 (B3U)--V 0.961816 1.085147 + 66 (B2G)--V 0.965075 1.067086 + 67 (B1G)--V 1.008142 1.102125 + 68 (B2U)--V 1.011213 1.204580 + 69 (B1U)--V 1.022477 1.791161 + 70 (AG)--V 1.053423 1.225304 + 71 (B2U)--V 1.071071 1.142001 + 72 (B3G)--V 1.071114 1.148845 + 73 (B2G)--V 1.093061 1.206822 + 74 (B1G)--V 1.093765 1.205243 + 75 (B1U)--V 1.101770 1.300482 + 76 (AU)--V 1.118158 1.152542 + 77 (B1U)--V 1.128288 1.383328 + 78 (AG)--V 1.141114 1.238532 + 79 (B3U)--V 1.153420 1.315546 + 80 (B3G)--V 1.171436 1.653584 + 81 (AU)--V 1.271262 1.481875 + 82 (B1U)--V 1.296919 1.407079 + 83 (AG)--V 1.313032 1.684185 + 84 (B3G)--V 1.356831 1.510562 + 85 (B3U)--V 1.396848 1.511686 + 86 (B2G)--V 1.454240 1.550397 + 87 (AG)--V 1.473500 1.693024 + 88 (B2U)--V 1.491229 1.610534 + 89 (B3G)--V 1.576056 1.817494 + 90 (B2G)--V 1.596178 2.248544 + 91 (B1G)--V 1.605245 1.726177 + 92 (B1U)--V 1.619213 2.577956 + 93 (B3U)--V 1.671507 2.037706 + 94 (B2U)--V 1.693553 2.175043 + 95 (AG)--V 1.729212 2.044911 + 96 (B1U)--V 1.763925 2.007594 + 97 (B3G)--V 1.776782 2.175807 + 98 (B2U)--V 1.781834 2.174947 + 99 (B3U)--V 1.816824 2.371046 + 100 (B2G)--V 1.820657 2.033389 + 101 (AG)--V 1.855316 2.449236 + 102 (B1U)--V 1.931265 2.318511 + 103 (B2U)--V 1.960318 2.522773 + 104 (AU)--V 2.041756 2.158622 + 105 (B1U)--V 2.066305 2.408401 + 106 (B1G)--V 2.073021 2.220049 + 107 (AG)--V 2.097051 2.631870 + 108 (B3G)--V 2.113778 2.483355 + 109 (AU)--V 2.114458 2.324417 + 110 (B3G)--V 2.220708 2.510431 + 111 (B2U)--V 2.264906 2.424417 + 112 (B1U)--V 2.301110 3.572694 + 113 (B2G)--V 2.342709 2.562781 + 114 (B3G)--V 2.427510 2.733405 + 115 (AG)--V 2.547694 3.635259 + 116 (B1U)--V 2.633958 3.560612 + 117 (B3U)--V 2.866113 4.806846 + 118 (B2U)--V 3.014253 3.984372 + 119 (AG)--V 3.027266 4.261655 + 120 (B2G)--V 3.241363 4.691227 + 121 (AG)--V 3.242399 4.687980 + 122 (B3U)--V 3.265968 4.358940 + 123 (B3G)--V 3.282457 4.152489 + 124 (B1G)--V 3.292664 4.187508 + 125 (B1U)--V 3.335486 4.235244 + 126 (AU)--V 3.426090 4.120843 + 127 (B1G)--V 3.454635 3.956188 + 128 (B3U)--V 3.472185 4.223173 + 129 (B2U)--V 3.482094 4.449422 + 130 (AG)--V 3.571559 4.456330 + 131 (B1U)--V 3.605844 4.620662 + 132 (B2G)--V 3.614554 4.909663 + 133 (B3U)--V 3.702345 4.232700 + 134 (B2U)--V 3.707402 4.394908 + 135 (AG)--V 3.724696 4.535791 + 136 (B2U)--V 3.750304 5.267911 + 137 (B2G)--V 3.785677 4.740710 + 138 (AG)--V 3.837680 4.903273 + 139 (B3G)--V 3.850717 5.609688 + 140 (B1U)--V 3.879889 4.804583 + 141 (B1G)--V 3.976411 4.263717 + 142 (B3G)--V 4.005528 5.057244 + 143 (B2U)--V 4.085921 5.434995 + 144 (AU)--V 4.096979 4.660777 + 145 (B1U)--V 4.113546 5.951106 + 146 (AG)--V 4.152951 4.749801 + 147 (B3G)--V 4.237130 4.937427 + 148 (B2U)--V 4.281673 4.675917 + 149 (B2G)--V 4.331552 4.949855 + 150 (AU)--V 4.372320 4.900028 + 151 (B1U)--V 4.381929 5.050627 + 152 (B3U)--V 4.507980 4.948220 + 153 (B3G)--V 4.560309 5.563012 + 154 (AG)--V 4.579921 5.658719 + 155 (B1U)--V 4.589153 5.014007 + 156 (B1G)--V 4.694132 5.139824 + 157 (B3U)--V 4.697755 5.208127 + 158 (B3G)--V 4.823027 5.498782 + 159 (B1U)--V 4.899234 5.601990 + 160 (AU)--V 4.931337 5.374894 + 161 (AG)--V 4.959905 6.597732 + 162 (B3U)--V 4.961091 5.479773 + 163 (B2G)--V 4.968050 5.672709 + 164 (B2G)--V 5.052602 5.589268 + 165 (B2U)--V 5.158976 5.778354 + 166 (B1G)--V 5.256746 5.947907 + 167 (B3G)--V 5.265410 5.726555 + 168 (AG)--V 5.284845 5.790412 + 169 (B1U)--V 5.290799 7.644797 + 170 (B2U)--V 5.326310 6.256851 + 171 (B2G)--V 5.476521 5.986588 + 172 (B3G)--V 5.562109 6.464910 + 173 (AU)--V 5.583586 6.183765 + 174 (AG)--V 5.592249 7.948409 + 175 (B1U)--V 5.624307 6.075908 + 176 (B2U)--V 5.977825 6.545708 + 177 (AG)--V 6.078573 7.389110 + 178 (B1U)--V 6.430516 7.499092 + 179 (B2U)--V 6.573499 7.580138 + 180 (B1U)--V 6.678412 8.246020 + 181 (B3G)--V 6.738223 7.663072 + 182 (B3G)--V 6.978268 7.723705 + 183 (AG)--V 16.721216 38.111942 + 184 (B1U)--V 17.265544 40.224835 + Total kinetic energy from orbitals= 7.792153188765D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 C(13) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + 6 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 21:08:34 2019, MaxMem= 13421772800 cpu: 11.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\C2H4\LOOS\04-Apr-2019 + \0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\C\C,1,1.3271888 + 6\H,1,1.08577456,2,121.95017938\H,1,1.08577456,2,121.95017938,3,180.,0 + \H,2,1.08577456,1,121.95017938,3,0.,0\H,2,1.08577456,1,121.95017938,3, + 180.,0\\Version=ES64L-G09RevD.01\State=1-AG\HF=-78.0646494\MP2=-78.404 + 3732\MP3=-78.4262064\PUHF=-78.0646494\PMP2-0=-78.4043732\MP4SDQ=-78.42 + 79823\CCSD=-78.4281352\CCSD(T)=-78.4435993\RMSD=3.212e-09\PG=D02H [C2" + (C1.C1),SG(H4)]\\@ + + + Sometimes the fool who rushes in gets the job done. + -- Al Bernstein + Job cpu time: 0 days 21 hours 24 minutes 9.1 seconds. + File lengths (MBytes): RWF= 359 Int= 0 D2E= 0 Chk= 4 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 21:08:34 2019. diff --git a/G09/Large_core/Molecules/avtz/C2H6.out b/G09/Large_core/Molecules/avtz/C2H6.out new file mode 100644 index 0000000..b5edfda --- /dev/null +++ b/G09/Large_core/Molecules/avtz/C2H6.out @@ -0,0 +1,28577 @@ + Entering Gaussian System, Link 0=g09 + Input=C2H6.inp + Output=C2H6.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-117078.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 117079. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 21:08:34 2019, MaxMem= 13421772800 cpu: 1.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + C 1 AA + H 1 AH 2 HAA + H 1 AH 2 HAA 3 120. 0 + H 1 AH 2 HAA 3 -120. 0 + H 2 AH 1 HAA 3 180. 0 + H 2 AH 1 HAA 6 120. 0 + H 2 AH 1 HAA 6 -120. 0 + Variables: + AA 1.53004 + AH 1.09485 + HAA 111.37414 + + NAtoms= 8 NQM= 8 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 + IAtWgt= 12 12 1 1 1 1 1 1 + AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 1 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Thu Apr 4 21:08:34 2019, MaxMem= 13421772800 cpu: 1.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 6 0 0.000000 0.000000 1.530036 + 3 1 0 1.019544 0.000000 -0.399024 + 4 1 0 -0.509772 -0.882951 -0.399024 + 5 1 0 -0.509772 0.882951 -0.399024 + 6 1 0 -1.019544 0.000000 1.929061 + 7 1 0 0.509772 -0.882951 1.929061 + 8 1 0 0.509772 0.882951 1.929061 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.530036 0.000000 + 3 H 1.094847 2.181913 0.000000 + 4 H 1.094847 2.181913 1.765902 0.000000 + 5 H 1.094847 2.181913 1.765902 1.765902 0.000000 + 6 H 2.181913 1.094847 3.094812 2.541545 2.541545 + 7 H 2.181913 1.094847 2.541545 2.541545 3.094812 + 8 H 2.181913 1.094847 2.541545 3.094812 2.541545 + 6 7 8 + 6 H 0.000000 + 7 H 1.765902 0.000000 + 8 H 1.765902 1.765902 0.000000 + Stoichiometry C2H6 + Framework group D3D[C3(C.C),3SGD(H2)] + Deg. of freedom 3 + Full point group D3D NOp 12 + Largest Abelian subgroup C2H NOp 4 + Largest concise Abelian subgroup C2H NOp 4 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.765018 + 2 6 0 0.000000 0.000000 -0.765018 + 3 1 0 0.000000 1.019544 1.164042 + 4 1 0 -0.882951 -0.509772 1.164042 + 5 1 0 0.882951 -0.509772 1.164042 + 6 1 0 0.000000 -1.019544 -1.164042 + 7 1 0 -0.882951 0.509772 -1.164042 + 8 1 0 0.882951 0.509772 -1.164042 + --------------------------------------------------------------------- + Rotational constants (GHZ): 80.4023464 19.9105564 19.9105564 + Leave Link 202 at Thu Apr 4 21:08:34 2019, MaxMem= 13421772800 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 126 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.445674818533 + 0.8236000000D+04 0.5419783203D-03 + 0.1235000000D+04 0.4192873817D-02 + 0.2808000000D+03 0.2152216205D-01 + 0.7927000000D+02 0.8353432195D-01 + 0.2559000000D+02 0.2395828457D+00 + 0.8997000000D+01 0.4428528419D+00 + 0.3319000000D+01 0.3517995618D+00 + Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 1.445674818533 + 0.2808000000D+03 -0.5949224937D-04 + 0.7927000000D+02 -0.1148158310D-02 + 0.2559000000D+02 -0.1001913745D-01 + 0.8997000000D+01 -0.6121949230D-01 + 0.3319000000D+01 -0.1732698541D+00 + 0.3643000000D+00 0.1072915192D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.445674818533 + 0.9059000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.445674818533 + 0.1285000000D+00 0.1000000000D+01 + Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.445674818533 + 0.4402000000D-01 0.1000000000D+01 + Atom C1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 1.445674818533 + 0.1871000000D+02 0.3942638716D-01 + 0.4133000000D+01 0.2440889849D+00 + 0.1200000000D+01 0.8154920089D+00 + Atom C1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 1.445674818533 + 0.3827000000D+00 0.1000000000D+01 + Atom C1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 1.445674818533 + 0.1209000000D+00 0.1000000000D+01 + Atom C1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 1.445674818533 + 0.3569000000D-01 0.1000000000D+01 + Atom C1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 1.445674818533 + 0.1097000000D+01 0.1000000000D+01 + Atom C1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 1.445674818533 + 0.3180000000D+00 0.1000000000D+01 + Atom C1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 1.445674818533 + 0.1000000000D+00 0.1000000000D+01 + Atom C1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 1.445674818533 + 0.7610000000D+00 0.1000000000D+01 + Atom C1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 1.445674818533 + 0.2680000000D+00 0.1000000000D+01 + Atom C2 Shell 15 S 7 bf 47 - 47 0.000000000000 0.000000000000 -1.445674818533 + 0.8236000000D+04 0.5419783203D-03 + 0.1235000000D+04 0.4192873817D-02 + 0.2808000000D+03 0.2152216205D-01 + 0.7927000000D+02 0.8353432195D-01 + 0.2559000000D+02 0.2395828457D+00 + 0.8997000000D+01 0.4428528419D+00 + 0.3319000000D+01 0.3517995618D+00 + Atom C2 Shell 16 S 6 bf 48 - 48 0.000000000000 0.000000000000 -1.445674818533 + 0.2808000000D+03 -0.5949224937D-04 + 0.7927000000D+02 -0.1148158310D-02 + 0.2559000000D+02 -0.1001913745D-01 + 0.8997000000D+01 -0.6121949230D-01 + 0.3319000000D+01 -0.1732698541D+00 + 0.3643000000D+00 0.1072915192D+01 + Atom C2 Shell 17 S 1 bf 49 - 49 0.000000000000 0.000000000000 -1.445674818533 + 0.9059000000D+00 0.1000000000D+01 + Atom C2 Shell 18 S 1 bf 50 - 50 0.000000000000 0.000000000000 -1.445674818533 + 0.1285000000D+00 0.1000000000D+01 + Atom C2 Shell 19 S 1 bf 51 - 51 0.000000000000 0.000000000000 -1.445674818533 + 0.4402000000D-01 0.1000000000D+01 + Atom C2 Shell 20 P 3 bf 52 - 54 0.000000000000 0.000000000000 -1.445674818533 + 0.1871000000D+02 0.3942638716D-01 + 0.4133000000D+01 0.2440889849D+00 + 0.1200000000D+01 0.8154920089D+00 + Atom C2 Shell 21 P 1 bf 55 - 57 0.000000000000 0.000000000000 -1.445674818533 + 0.3827000000D+00 0.1000000000D+01 + Atom C2 Shell 22 P 1 bf 58 - 60 0.000000000000 0.000000000000 -1.445674818533 + 0.1209000000D+00 0.1000000000D+01 + Atom C2 Shell 23 P 1 bf 61 - 63 0.000000000000 0.000000000000 -1.445674818533 + 0.3569000000D-01 0.1000000000D+01 + Atom C2 Shell 24 D 1 bf 64 - 68 0.000000000000 0.000000000000 -1.445674818533 + 0.1097000000D+01 0.1000000000D+01 + Atom C2 Shell 25 D 1 bf 69 - 73 0.000000000000 0.000000000000 -1.445674818533 + 0.3180000000D+00 0.1000000000D+01 + Atom C2 Shell 26 D 1 bf 74 - 78 0.000000000000 0.000000000000 -1.445674818533 + 0.1000000000D+00 0.1000000000D+01 + Atom C2 Shell 27 F 1 bf 79 - 85 0.000000000000 0.000000000000 -1.445674818533 + 0.7610000000D+00 0.1000000000D+01 + Atom C2 Shell 28 F 1 bf 86 - 92 0.000000000000 0.000000000000 -1.445674818533 + 0.2680000000D+00 0.1000000000D+01 + Atom H3 Shell 29 S 3 bf 93 - 93 0.000000000000 1.926659236075 2.199721355249 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H3 Shell 30 S 1 bf 94 - 94 0.000000000000 1.926659236075 2.199721355249 + 0.3258000000D+00 0.1000000000D+01 + Atom H3 Shell 31 S 1 bf 95 - 95 0.000000000000 1.926659236075 2.199721355249 + 0.1027000000D+00 0.1000000000D+01 + Atom H3 Shell 32 S 1 bf 96 - 96 0.000000000000 1.926659236075 2.199721355249 + 0.2526000000D-01 0.1000000000D+01 + Atom H3 Shell 33 P 1 bf 97 - 99 0.000000000000 1.926659236075 2.199721355249 + 0.1407000000D+01 0.1000000000D+01 + Atom H3 Shell 34 P 1 bf 100 - 102 0.000000000000 1.926659236075 2.199721355249 + 0.3880000000D+00 0.1000000000D+01 + Atom H3 Shell 35 P 1 bf 103 - 105 0.000000000000 1.926659236075 2.199721355249 + 0.1020000000D+00 0.1000000000D+01 + Atom H3 Shell 36 D 1 bf 106 - 110 0.000000000000 1.926659236075 2.199721355249 + 0.1057000000D+01 0.1000000000D+01 + Atom H3 Shell 37 D 1 bf 111 - 115 0.000000000000 1.926659236075 2.199721355249 + 0.2470000000D+00 0.1000000000D+01 + Atom H4 Shell 38 S 3 bf 116 - 116 -1.668535842877 -0.963329618038 2.199721355249 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H4 Shell 39 S 1 bf 117 - 117 -1.668535842877 -0.963329618038 2.199721355249 + 0.3258000000D+00 0.1000000000D+01 + Atom H4 Shell 40 S 1 bf 118 - 118 -1.668535842877 -0.963329618038 2.199721355249 + 0.1027000000D+00 0.1000000000D+01 + Atom H4 Shell 41 S 1 bf 119 - 119 -1.668535842877 -0.963329618038 2.199721355249 + 0.2526000000D-01 0.1000000000D+01 + Atom H4 Shell 42 P 1 bf 120 - 122 -1.668535842877 -0.963329618038 2.199721355249 + 0.1407000000D+01 0.1000000000D+01 + Atom H4 Shell 43 P 1 bf 123 - 125 -1.668535842877 -0.963329618038 2.199721355249 + 0.3880000000D+00 0.1000000000D+01 + Atom H4 Shell 44 P 1 bf 126 - 128 -1.668535842877 -0.963329618038 2.199721355249 + 0.1020000000D+00 0.1000000000D+01 + Atom H4 Shell 45 D 1 bf 129 - 133 -1.668535842877 -0.963329618038 2.199721355249 + 0.1057000000D+01 0.1000000000D+01 + Atom H4 Shell 46 D 1 bf 134 - 138 -1.668535842877 -0.963329618038 2.199721355249 + 0.2470000000D+00 0.1000000000D+01 + Atom H5 Shell 47 S 3 bf 139 - 139 1.668535842877 -0.963329618038 2.199721355249 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H5 Shell 48 S 1 bf 140 - 140 1.668535842877 -0.963329618038 2.199721355249 + 0.3258000000D+00 0.1000000000D+01 + Atom H5 Shell 49 S 1 bf 141 - 141 1.668535842877 -0.963329618038 2.199721355249 + 0.1027000000D+00 0.1000000000D+01 + Atom H5 Shell 50 S 1 bf 142 - 142 1.668535842877 -0.963329618038 2.199721355249 + 0.2526000000D-01 0.1000000000D+01 + Atom H5 Shell 51 P 1 bf 143 - 145 1.668535842877 -0.963329618038 2.199721355249 + 0.1407000000D+01 0.1000000000D+01 + Atom H5 Shell 52 P 1 bf 146 - 148 1.668535842877 -0.963329618038 2.199721355249 + 0.3880000000D+00 0.1000000000D+01 + Atom H5 Shell 53 P 1 bf 149 - 151 1.668535842877 -0.963329618038 2.199721355249 + 0.1020000000D+00 0.1000000000D+01 + Atom H5 Shell 54 D 1 bf 152 - 156 1.668535842877 -0.963329618038 2.199721355249 + 0.1057000000D+01 0.1000000000D+01 + Atom H5 Shell 55 D 1 bf 157 - 161 1.668535842877 -0.963329618038 2.199721355249 + 0.2470000000D+00 0.1000000000D+01 + Atom H6 Shell 56 S 3 bf 162 - 162 0.000000000000 -1.926659236075 -2.199721355249 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H6 Shell 57 S 1 bf 163 - 163 0.000000000000 -1.926659236075 -2.199721355249 + 0.3258000000D+00 0.1000000000D+01 + Atom H6 Shell 58 S 1 bf 164 - 164 0.000000000000 -1.926659236075 -2.199721355249 + 0.1027000000D+00 0.1000000000D+01 + Atom H6 Shell 59 S 1 bf 165 - 165 0.000000000000 -1.926659236075 -2.199721355249 + 0.2526000000D-01 0.1000000000D+01 + Atom H6 Shell 60 P 1 bf 166 - 168 0.000000000000 -1.926659236075 -2.199721355249 + 0.1407000000D+01 0.1000000000D+01 + Atom H6 Shell 61 P 1 bf 169 - 171 0.000000000000 -1.926659236075 -2.199721355249 + 0.3880000000D+00 0.1000000000D+01 + Atom H6 Shell 62 P 1 bf 172 - 174 0.000000000000 -1.926659236075 -2.199721355249 + 0.1020000000D+00 0.1000000000D+01 + Atom H6 Shell 63 D 1 bf 175 - 179 0.000000000000 -1.926659236075 -2.199721355249 + 0.1057000000D+01 0.1000000000D+01 + Atom H6 Shell 64 D 1 bf 180 - 184 0.000000000000 -1.926659236075 -2.199721355249 + 0.2470000000D+00 0.1000000000D+01 + Atom H7 Shell 65 S 3 bf 185 - 185 -1.668535842877 0.963329618038 -2.199721355249 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H7 Shell 66 S 1 bf 186 - 186 -1.668535842877 0.963329618038 -2.199721355249 + 0.3258000000D+00 0.1000000000D+01 + Atom H7 Shell 67 S 1 bf 187 - 187 -1.668535842877 0.963329618038 -2.199721355249 + 0.1027000000D+00 0.1000000000D+01 + Atom H7 Shell 68 S 1 bf 188 - 188 -1.668535842877 0.963329618038 -2.199721355249 + 0.2526000000D-01 0.1000000000D+01 + Atom H7 Shell 69 P 1 bf 189 - 191 -1.668535842877 0.963329618038 -2.199721355249 + 0.1407000000D+01 0.1000000000D+01 + Atom H7 Shell 70 P 1 bf 192 - 194 -1.668535842877 0.963329618038 -2.199721355249 + 0.3880000000D+00 0.1000000000D+01 + Atom H7 Shell 71 P 1 bf 195 - 197 -1.668535842877 0.963329618038 -2.199721355249 + 0.1020000000D+00 0.1000000000D+01 + Atom H7 Shell 72 D 1 bf 198 - 202 -1.668535842877 0.963329618038 -2.199721355249 + 0.1057000000D+01 0.1000000000D+01 + Atom H7 Shell 73 D 1 bf 203 - 207 -1.668535842877 0.963329618038 -2.199721355249 + 0.2470000000D+00 0.1000000000D+01 + Atom H8 Shell 74 S 3 bf 208 - 208 1.668535842877 0.963329618038 -2.199721355249 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H8 Shell 75 S 1 bf 209 - 209 1.668535842877 0.963329618038 -2.199721355249 + 0.3258000000D+00 0.1000000000D+01 + Atom H8 Shell 76 S 1 bf 210 - 210 1.668535842877 0.963329618038 -2.199721355249 + 0.1027000000D+00 0.1000000000D+01 + Atom H8 Shell 77 S 1 bf 211 - 211 1.668535842877 0.963329618038 -2.199721355249 + 0.2526000000D-01 0.1000000000D+01 + Atom H8 Shell 78 P 1 bf 212 - 214 1.668535842877 0.963329618038 -2.199721355249 + 0.1407000000D+01 0.1000000000D+01 + Atom H8 Shell 79 P 1 bf 215 - 217 1.668535842877 0.963329618038 -2.199721355249 + 0.3880000000D+00 0.1000000000D+01 + Atom H8 Shell 80 P 1 bf 218 - 220 1.668535842877 0.963329618038 -2.199721355249 + 0.1020000000D+00 0.1000000000D+01 + Atom H8 Shell 81 D 1 bf 221 - 225 1.668535842877 0.963329618038 -2.199721355249 + 0.1057000000D+01 0.1000000000D+01 + Atom H8 Shell 82 D 1 bf 226 - 230 1.668535842877 0.963329618038 -2.199721355249 + 0.2470000000D+00 0.1000000000D+01 + There are 80 symmetry adapted cartesian basis functions of AG symmetry. + There are 50 symmetry adapted cartesian basis functions of BG symmetry. + There are 50 symmetry adapted cartesian basis functions of AU symmetry. + There are 80 symmetry adapted cartesian basis functions of BU symmetry. + There are 69 symmetry adapted basis functions of AG symmetry. + There are 46 symmetry adapted basis functions of BG symmetry. + There are 46 symmetry adapted basis functions of AU symmetry. + There are 69 symmetry adapted basis functions of BU symmetry. + 230 basis functions, 306 primitive gaussians, 260 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 42.1422241030 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 8 NActive= 8 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 21:08:34 2019, MaxMem= 13421772800 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 230 RedAO= T EigKep= 2.79D-05 NBF= 69 46 46 69 + NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 69 46 46 69 + Leave Link 302 at Thu Apr 4 21:08:35 2019, MaxMem= 13421772800 cpu: 6.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 21:08:35 2019, MaxMem= 13421772800 cpu: 0.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.53D-02 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -79.5446390324080 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) + Virtual (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (A2U) (EG) + (EG) (EU) (EU) (A1G) (A2U) (EU) (EU) (EG) (EG) + (A2U) (EU) (EU) (A1G) (EG) (EG) (A2U) (A1U) (A1G) + (EU) (EU) (EU) (EU) (A2U) (EG) (EG) (A2U) (A1G) + (EG) (EG) (A2G) (EG) (EG) (A1G) (EU) (EU) (EG) + (EG) (A2U) (EU) (EU) (A1G) (A1G) (EG) (EG) (A2U) + (EU) (EU) (EU) (EU) (A2U) (EG) (EG) (A1U) (EG) + (EG) (A1G) (A2G) (A2U) (EU) (EU) (EG) (EG) (A1G) + (A1U) (EU) (EU) (EU) (EU) (A2U) (EG) (EG) (EU) + (EU) (A1G) (EU) (EU) (EG) (EG) (EG) (EG) (A2U) + (A2G) (A1G) (EG) (EG) (EU) (EU) (A2U) (A1G) (EG) + (EG) (A2U) (EG) (EG) (A1U) (EU) (EU) (A2U) (A2G) + (A1G) (EU) (EU) (A1G) (EG) (EG) (A2U) (EU) (EU) + (A1U) (EU) (EU) (EG) (EG) (A1G) (EU) (EU) (EG) + (EG) (EU) (EU) (A2U) (EG) (EG) (A2G) (A2U) (A1G) + (A2U) (A1G) (A1G) (EU) (EU) (EG) (EG) (EU) (EU) + (EG) (EG) (A1U) (A1G) (EG) (EG) (A2G) (A2U) (EU) + (EU) (A2U) (EU) (EU) (EU) (EU) (EG) (EG) (EG) + (EG) (A1G) (A1U) (EU) (EU) (EU) (EU) (EG) (EG) + (A2G) (A1G) (A2U) (EG) (EG) (A2U) (EU) (EU) (A1G) + (EG) (EG) (EU) (EU) (EG) (EG) (A2U) (A1U) (A1G) + (A2U) (EG) (EG) (EU) (EU) (EU) (EU) (A1G) (A2G) + (A1U) (A2U) (EG) (EG) (EG) (EG) (A1G) (A2G) (EU) + (EU) (A2U) (A1G) (EG) (EG) (A2U) (EU) (EU) (EU) + (EU) (EG) (EG) (A2U) (A1G) + The electronic state of the initial guess is 1-A1G. + Leave Link 401 at Thu Apr 4 21:08:35 2019, MaxMem= 13421772800 cpu: 9.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=441551954. + IVT= 231082 IEndB= 231082 NGot= 13421772800 MDV= 13244682989 + LenX= 13244682989 LenY= 13244614948 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -79.0585644288392 + DIIS: error= 3.87D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -79.0585644288392 IErMin= 1 ErrMin= 3.87D-02 + ErrMax= 3.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-01 BMatP= 2.76D-01 + IDIUse=3 WtCom= 6.13D-01 WtEn= 3.87D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.486 Goal= None Shift= 0.000 + GapD= 0.486 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=1.39D-03 MaxDP=5.60D-02 OVMax= 1.43D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -79.2211752030981 Delta-E= -0.162610774259 Rises=F Damp=F + DIIS: error= 2.79D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -79.2211752030981 IErMin= 2 ErrMin= 2.79D-02 + ErrMax= 2.79D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-02 BMatP= 2.76D-01 + IDIUse=3 WtCom= 7.21D-01 WtEn= 2.79D-01 + Coeff-Com: 0.232D+00 0.768D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.167D+00 0.833D+00 + Gap= 0.538 Goal= None Shift= 0.000 + RMSDP=7.17D-04 MaxDP=2.50D-02 DE=-1.63D-01 OVMax= 6.80D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -79.2576538418200 Delta-E= -0.036478638722 Rises=F Damp=F + DIIS: error= 4.44D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -79.2576538418200 IErMin= 3 ErrMin= 4.44D-03 + ErrMax= 4.44D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-03 BMatP= 4.09D-02 + IDIUse=3 WtCom= 9.56D-01 WtEn= 4.44D-02 + Coeff-Com: -0.276D-01 0.144D+00 0.884D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.264D-01 0.137D+00 0.889D+00 + Gap= 0.517 Goal= None Shift= 0.000 + RMSDP=1.25D-04 MaxDP=3.56D-03 DE=-3.65D-02 OVMax= 1.30D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -79.2599442742994 Delta-E= -0.002290432479 Rises=F Damp=F + DIIS: error= 8.28D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -79.2599442742994 IErMin= 4 ErrMin= 8.28D-04 + ErrMax= 8.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-05 BMatP= 2.23D-03 + IDIUse=3 WtCom= 9.92D-01 WtEn= 8.28D-03 + Coeff-Com: 0.174D-02-0.349D-01-0.131D+00 0.116D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.173D-02-0.346D-01-0.129D+00 0.116D+01 + Gap= 0.518 Goal= None Shift= 0.000 + RMSDP=2.23D-05 MaxDP=8.52D-04 DE=-2.29D-03 OVMax= 3.63D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -79.2599935113286 Delta-E= -0.000049237029 Rises=F Damp=F + DIIS: error= 1.80D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -79.2599935113286 IErMin= 5 ErrMin= 1.80D-04 + ErrMax= 1.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 2.01D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.80D-03 + Coeff-Com: 0.133D-02-0.524D-02-0.350D-01-0.166D+00 0.121D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.132D-02-0.523D-02-0.349D-01-0.166D+00 0.120D+01 + Gap= 0.518 Goal= None Shift= 0.000 + RMSDP=7.26D-06 MaxDP=1.35D-04 DE=-4.92D-05 OVMax= 1.05D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -79.2599967453908 Delta-E= -0.000003234062 Rises=F Damp=F + DIIS: error= 1.53D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -79.2599967453908 IErMin= 6 ErrMin= 1.53D-05 + ErrMax= 1.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.01D-09 BMatP= 1.20D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.161D-03 0.967D-03 0.637D-02 0.791D-02-0.172D+00 0.116D+01 + Coeff: -0.161D-03 0.967D-03 0.637D-02 0.791D-02-0.172D+00 0.116D+01 + Gap= 0.518 Goal= None Shift= 0.000 + RMSDP=6.72D-07 MaxDP=2.03D-05 DE=-3.23D-06 OVMax= 8.45D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -79.2599967672000 Delta-E= -0.000000021809 Rises=F Damp=F + DIIS: error= 1.15D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -79.2599967672000 IErMin= 7 ErrMin= 1.15D-06 + ErrMax= 1.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-10 BMatP= 9.01D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.173D-04-0.145D-03-0.983D-03 0.357D-03 0.236D-01-0.270D+00 + Coeff-Com: 0.125D+01 + Coeff: 0.173D-04-0.145D-03-0.983D-03 0.357D-03 0.236D-01-0.270D+00 + Coeff: 0.125D+01 + Gap= 0.518 Goal= None Shift= 0.000 + RMSDP=1.39D-07 MaxDP=3.57D-06 DE=-2.18D-08 OVMax= 7.38D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -79.2599967675356 Delta-E= -0.000000000336 Rises=F Damp=F + DIIS: error= 1.74D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -79.2599967675356 IErMin= 8 ErrMin= 1.74D-07 + ErrMax= 1.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-12 BMatP= 1.35D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.281D-05 0.268D-04 0.196D-03-0.343D-03-0.369D-02 0.551D-01 + Coeff-Com: -0.313D+00 0.126D+01 + Coeff: -0.281D-05 0.268D-04 0.196D-03-0.343D-03-0.369D-02 0.551D-01 + Coeff: -0.313D+00 0.126D+01 + Gap= 0.518 Goal= None Shift= 0.000 + RMSDP=2.30D-08 MaxDP=6.57D-07 DE=-3.36D-10 OVMax= 8.04D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -79.2599967675474 Delta-E= -0.000000000012 Rises=F Damp=F + DIIS: error= 3.93D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -79.2599967675474 IErMin= 9 ErrMin= 3.93D-08 + ErrMax= 3.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-14 BMatP= 1.96D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.389D-06-0.434D-05-0.356D-04 0.880D-04 0.631D-03-0.109D-01 + Coeff-Com: 0.668D-01-0.372D+00 0.132D+01 + Coeff: 0.389D-06-0.434D-05-0.356D-04 0.880D-04 0.631D-03-0.109D-01 + Coeff: 0.668D-01-0.372D+00 0.132D+01 + Gap= 0.518 Goal= None Shift= 0.000 + RMSDP=2.42D-09 MaxDP=1.01D-07 DE=-1.18D-11 OVMax= 2.74D-07 + + SCF Done: E(ROHF) = -79.2599967675 A.U. after 9 cycles + NFock= 9 Conv=0.24D-08 -V/T= 2.0018 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.912056044878D+01 PE=-2.680200927319D+02 EE= 6.749731141261D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Thu Apr 4 21:08:40 2019, MaxMem= 13421772800 cpu: 114.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 12 NOp2=4 NOpUse= 12 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.53D-02 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.98D-04 + Largest core mixing into a valence orbital is 3.19D-05 + Largest valence mixing into a core orbital is 1.98D-04 + Largest core mixing into a valence orbital is 3.19D-05 + Range of M.O.s used for correlation: 3 230 + NBasis= 230 NAE= 9 NBE= 9 NFC= 2 NFV= 0 + NROrb= 228 NOA= 7 NOB= 7 NVA= 221 NVB= 221 + + **** Warning!!: The largest alpha MO coefficient is 0.54949526D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.54949526D+02 + + Singles contribution to E2= -0.1439699378D-14 + Leave Link 801 at Thu Apr 4 21:08:41 2019, MaxMem= 13421772800 cpu: 19.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 13420157621 + LASXX= 10162677 LTotXX= 10162677 LenRXX= 20477521 + LTotAB= 10314844 MaxLAS= 19643568 LenRXY= 0 + NonZer= 30640198 LenScr= 46530560 LnRSAI= 19643568 + LnScr1= 29884416 LExtra= 0 Total= 116536065 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 13420157621 + LASXX= 10162677 LTotXX= 10162677 LenRXX= 19853070 + LTotAB= 9690393 MaxLAS= 19643568 LenRXY= 0 + NonZer= 30015747 LenScr= 45416448 LnRSAI= 19643568 + LnScr1= 29884416 LExtra= 0 Total= 114797502 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1264017453D-01 E2= -0.3750467452D-01 + alpha-beta T2 = 0.9070625137D-01 E2= -0.3002111731D+00 + beta-beta T2 = 0.1264017453D-01 E2= -0.3750467452D-01 + ANorm= 0.1056402670D+01 + E2 = -0.3752205221D+00 EUMP2 = -0.79635217289634D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.79259996768D+02 E(PMP2)= -0.79635217290D+02 + Leave Link 804 at Thu Apr 4 21:08:49 2019, MaxMem= 13421772800 cpu: 200.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=441323494. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.36819621D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 8.5013387D-02 conv= 1.00D-05. + RLE energy= -0.3671033784 + E3= -0.28522997D-01 EROMP3= -0.79663740286D+02 + E4(SDQ)= -0.22339932D-02 ROMP4(SDQ)= -0.79665974280D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.36692390 E(Corr)= -79.626920665 + NORM(A)= 0.10536224D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.3160193D-01 conv= 1.00D-05. + RLE energy= -0.3727311083 + DE(Corr)= -0.39489409 E(CORR)= -79.654890861 Delta=-2.80D-02 + NORM(A)= 0.10554673D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.6691664D-01 conv= 1.00D-05. + RLE energy= -0.3908015584 + DE(Corr)= -0.39659037 E(CORR)= -79.656587134 Delta=-1.70D-03 + NORM(A)= 0.10624716D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.7823062D-01 conv= 1.00D-05. + RLE energy= -0.4064441105 + DE(Corr)= -0.40137599 E(CORR)= -79.661372760 Delta=-4.79D-03 + NORM(A)= 0.10700421D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.0345455D-02 conv= 1.00D-05. + RLE energy= -0.4066852242 + DE(Corr)= -0.40604619 E(CORR)= -79.666042955 Delta=-4.67D-03 + NORM(A)= 0.10702224D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 8.8422123D-03 conv= 1.00D-05. + RLE energy= -0.4059005972 + DE(Corr)= -0.40611964 E(CORR)= -79.666116407 Delta=-7.35D-05 + NORM(A)= 0.10698329D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 6.9656870D-04 conv= 1.00D-05. + RLE energy= -0.4059023267 + DE(Corr)= -0.40590094 E(CORR)= -79.665897712 Delta= 2.19D-04 + NORM(A)= 0.10698359D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.3728457D-04 conv= 1.00D-05. + RLE energy= -0.4059027532 + DE(Corr)= -0.40590350 E(CORR)= -79.665900265 Delta=-2.55D-06 + NORM(A)= 0.10698348D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 6.8363815D-05 conv= 1.00D-05. + RLE energy= -0.4059024771 + DE(Corr)= -0.40590247 E(CORR)= -79.665899243 Delta= 1.02D-06 + NORM(A)= 0.10698346D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.6420515D-05 conv= 1.00D-05. + RLE energy= -0.4059025141 + DE(Corr)= -0.40590247 E(CORR)= -79.665899235 Delta= 7.56D-09 + NORM(A)= 0.10698346D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.9286181D-06 conv= 1.00D-05. + RLE energy= -0.4059024954 + DE(Corr)= -0.40590250 E(CORR)= -79.665899266 Delta=-3.15D-08 + NORM(A)= 0.10698346D+01 + CI/CC converged in 11 iterations to DelEn=-3.15D-08 Conv= 1.00D-07 ErrA1= 5.93D-06 Conv= 1.00D-05 + Largest amplitude= 2.98D-02 + Time for triples= 82738.61 seconds. + T4(CCSD)= -0.14369284D-01 + T5(CCSD)= 0.34408046D-03 + CCSD(T)= -0.79679924471D+02 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 22:11:46 2019, MaxMem= 13421772800 cpu: 87255.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG) + Virtual (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (EG) (EG) + (A2U) (EU) (EU) (A1G) (A2U) (EG) (EG) (EU) (EU) + (EU) (EU) (A1G) (A2U) (EG) (EG) (A2U) (A1U) (EU) + (EU) (A1G) (EG) (EG) (A2G) (A1G) (A2U) (EU) (EU) + (EG) (EG) (A1G) (EG) (EG) (EG) (EG) (A2U) (EU) + (EU) (A2U) (EU) (EU) (A1G) (EU) (EU) (EG) (EG) + (A1G) (A2U) (EU) (EU) (EG) (EG) (A1U) (A2U) (A2G) + (EG) (EG) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1U) + (A1G) (EU) (EU) (EU) (EU) (A2U) (EG) (EG) (EU) + (EU) (A1G) (EG) (EG) (EU) (EU) (EG) (EG) (A2G) + (A2U) (EG) (EG) (EU) (EU) (A1G) (A2U) (EG) (EG) + (A1U) (A1G) (EG) (EG) (A2U) (A2U) (EU) (EU) (A2G) + (A1G) (EU) (EU) (A2U) (A1G) (EG) (EG) (EU) (EU) + (A1U) (EU) (EU) (EG) (EG) (EU) (EU) (A1G) (EG) + (EG) (EU) (EU) (A2U) (A2G) (EG) (EG) (A2U) (A1G) + (A2U) (A1G) (A1G) (EU) (EU) (EG) (EG) (EU) (EU) + (A1U) (EG) (EG) (A1G) (A2G) (EG) (EG) (A2U) (EU) + (EU) (A2U) (EU) (EU) (EU) (EU) (EG) (EG) (EG) + (EG) (A1U) (A1G) (EU) (EU) (A2G) (EU) (EU) (EG) + (EG) (A2U) (A1G) (EG) (EG) (A2U) (EU) (EU) (EG) + (EG) (A1G) (EU) (EU) (EG) (EG) (A1U) (A2U) (A1G) + (A2U) (EG) (EG) (EU) (EU) (EU) (EU) (A2G) (A1G) + (A1U) (A2U) (EG) (EG) (EG) (EG) (A2G) (A1G) (EU) + (EU) (A2U) (A1G) (EG) (EG) (EU) (EU) (A2U) (EU) + (EU) (EG) (EG) (A2U) (A1G) + The electronic state is 1-A1G. + Alpha occ. eigenvalues -- -11.21343 -11.21283 -1.01563 -0.84049 -0.59459 + Alpha occ. eigenvalues -- -0.59459 -0.50955 -0.48567 -0.48567 + Alpha virt. eigenvalues -- 0.03223 0.04230 0.04351 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0.290467 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 8 + 1 C 0.000000 0.000000 + 2 C 0.000000 0.000000 + 3 H 0.000000 0.000000 + 4 H 0.000000 0.000000 + 5 H 0.000000 0.000000 + 6 H 0.000000 0.000000 + 7 H 0.000000 0.000000 + 8 H 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C -0.841511 0.000000 + 2 C -0.841511 0.000000 + 3 H 0.280504 0.000000 + 4 H 0.280504 0.000000 + 5 H 0.280504 0.000000 + 6 H 0.280504 0.000000 + 7 H 0.280504 0.000000 + 8 H 0.280504 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 0.000000 + 2 C 0.000000 0.000000 + Electronic spatial extent (au): = 110.2845 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -14.9581 YY= -14.9581 ZZ= -15.6805 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.2408 YY= 0.2408 ZZ= -0.4816 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -29.7812 YYYY= -29.7812 ZZZZ= -96.0949 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 1.4453 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -9.9271 XXZZ= -19.9153 YYZZ= -19.9153 + XXYZ= -1.4453 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 4.214222410300D+01 E-N=-2.680200923840D+02 KE= 7.912056044878D+01 + Symmetry AG KE= 3.900123449255D+01 + Symmetry BG KE= 2.053506844810D+00 + Symmetry AU KE= 1.782660960333D+00 + Symmetry BU KE= 3.628315815109D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1G)--O -11.213427 16.015816 + 2 (A2U)--O -11.212830 16.023099 + 3 (A1G)--O -1.015633 1.258630 + 4 (A2U)--O -0.840488 1.227150 + 5 (EU)--O -0.594594 0.891330 + 6 (EU)--O -0.594594 0.891330 + 7 (A1G)--O -0.509547 1.199418 + 8 (EG)--O -0.485670 1.026753 + 9 (EG)--O -0.485670 1.026753 + 10 (A1G)--V 0.032232 0.063681 + 11 (A2U)--V 0.042304 0.059422 + 12 (EU)--V 0.043506 0.054280 + 13 (EU)--V 0.043506 0.054280 + 14 (EG)--V 0.067706 0.075621 + 15 (EG)--V 0.067706 0.075621 + 16 (A1G)--V 0.100955 0.114535 + 17 (EG)--V 0.120336 0.132065 + 18 (EG)--V 0.120336 0.132065 + 19 (A2U)--V 0.123964 0.166659 + 20 (EU)--V 0.144467 0.196609 + 21 (EU)--V 0.144467 0.196609 + 22 (A1G)--V 0.144528 0.287290 + 23 (A2U)--V 0.182347 0.282520 + 24 (EG)--V 0.220690 0.328948 + 25 (EG)--V 0.220690 0.328948 + 26 (EU)--V 0.242467 0.361964 + 27 (EU)--V 0.242467 0.361964 + 28 (EU)--V 0.277349 0.296439 + 29 (EU)--V 0.277349 0.296439 + 30 (A1G)--V 0.291653 0.402829 + 31 (A2U)--V 0.311671 0.477706 + 32 (EG)--V 0.325890 0.409658 + 33 (EG)--V 0.325890 0.409658 + 34 (A2U)--V 0.328327 0.431728 + 35 (A1U)--V 0.332601 0.341376 + 36 (EU)--V 0.365755 0.496183 + 37 (EU)--V 0.365755 0.496183 + 38 (A1G)--V 0.378927 0.611524 + 39 (EG)--V 0.395221 0.413081 + 40 (EG)--V 0.395221 0.413081 + 41 (A2G)--V 0.404663 0.411250 + 42 (A1G)--V 0.413399 0.566710 + 43 (A2U)--V 0.426781 0.756217 + 44 (EU)--V 0.442338 0.828617 + 45 (EU)--V 0.442338 0.828617 + 46 (EG)--V 0.448601 0.594350 + 47 (EG)--V 0.448601 0.594350 + 48 (A1G)--V 0.454760 0.462239 + 49 (EG)--V 0.471983 0.524316 + 50 (EG)--V 0.471983 0.524316 + 51 (EG)--V 0.496273 0.689219 + 52 (EG)--V 0.496273 0.689219 + 53 (A2U)--V 0.504028 0.574294 + 54 (EU)--V 0.517001 0.554506 + 55 (EU)--V 0.517001 0.554506 + 56 (A2U)--V 0.536867 1.395947 + 57 (EU)--V 0.570325 0.664958 + 58 (EU)--V 0.570325 0.664958 + 59 (A1G)--V 0.698014 0.950075 + 60 (EU)--V 0.787143 0.994352 + 61 (EU)--V 0.787143 0.994352 + 62 (EG)--V 0.787917 1.190715 + 63 (EG)--V 0.787917 1.190715 + 64 (A1G)--V 0.817641 1.458579 + 65 (A2U)--V 0.824463 1.533717 + 66 (EU)--V 0.850119 1.333529 + 67 (EU)--V 0.850119 1.333529 + 68 (EG)--V 0.866747 1.066074 + 69 (EG)--V 0.866747 1.066074 + 70 (A1U)--V 0.875076 0.945047 + 71 (A2U)--V 0.906918 1.696427 + 72 (A2G)--V 0.928463 0.993268 + 73 (EG)--V 0.954459 1.306805 + 74 (EG)--V 0.954459 1.306805 + 75 (A1G)--V 0.957382 1.414988 + 76 (A2U)--V 0.972278 1.435165 + 77 (EU)--V 0.985406 1.108312 + 78 (EU)--V 0.985406 1.108312 + 79 (EG)--V 1.007653 1.103355 + 80 (EG)--V 1.007653 1.103355 + 81 (A1U)--V 1.013912 1.037560 + 82 (A1G)--V 1.041868 1.101478 + 83 (EU)--V 1.086795 1.308936 + 84 (EU)--V 1.086795 1.308936 + 85 (EU)--V 1.099922 1.177277 + 86 (EU)--V 1.099922 1.177277 + 87 (A2U)--V 1.110451 1.232987 + 88 (EG)--V 1.145330 1.331723 + 89 (EG)--V 1.145330 1.331723 + 90 (EU)--V 1.148898 1.216429 + 91 (EU)--V 1.148898 1.216429 + 92 (A1G)--V 1.172548 1.237994 + 93 (EG)--V 1.238652 1.271391 + 94 (EG)--V 1.238652 1.271391 + 95 (EU)--V 1.239297 1.360960 + 96 (EU)--V 1.239297 1.360960 + 97 (EG)--V 1.275058 1.376586 + 98 (EG)--V 1.275058 1.376586 + 99 (A2G)--V 1.290086 1.314262 + 100 (A2U)--V 1.311494 1.443358 + 101 (EG)--V 1.404101 1.566416 + 102 (EG)--V 1.404101 1.566416 + 103 (EU)--V 1.413030 1.474028 + 104 (EU)--V 1.413030 1.474028 + 105 (A1G)--V 1.435777 1.832563 + 106 (A2U)--V 1.519639 1.663953 + 107 (EG)--V 1.604101 1.828326 + 108 (EG)--V 1.604101 1.828326 + 109 (A1U)--V 1.621016 1.742026 + 110 (A1G)--V 1.631066 1.996425 + 111 (EG)--V 1.645625 2.010632 + 112 (EG)--V 1.645625 2.010632 + 113 (A2U)--V 1.669866 2.483285 + 114 (A2U)--V 1.707104 2.286415 + 115 (EU)--V 1.707174 2.294517 + 116 (EU)--V 1.707174 2.294517 + 117 (A2G)--V 1.715496 1.884078 + 118 (A1G)--V 1.739560 2.175197 + 119 (EU)--V 1.802887 2.095483 + 120 (EU)--V 1.802887 2.095483 + 121 (A2U)--V 1.837268 1.984234 + 122 (A1G)--V 1.859593 2.371229 + 123 (EG)--V 1.861961 2.240355 + 124 (EG)--V 1.861961 2.240355 + 125 (EU)--V 1.927578 2.212390 + 126 (EU)--V 1.927578 2.212390 + 127 (A1U)--V 1.976053 2.114581 + 128 (EU)--V 2.016769 2.490594 + 129 (EU)--V 2.016769 2.490594 + 130 (EG)--V 2.061503 2.439359 + 131 (EG)--V 2.061503 2.439359 + 132 (EU)--V 2.189772 2.332122 + 133 (EU)--V 2.189772 2.332122 + 134 (A1G)--V 2.206337 2.459828 + 135 (EG)--V 2.226711 2.566611 + 136 (EG)--V 2.226711 2.566611 + 137 (EU)--V 2.271165 2.529886 + 138 (EU)--V 2.271165 2.529886 + 139 (A2U)--V 2.339568 3.113936 + 140 (A2G)--V 2.364187 2.458523 + 141 (EG)--V 2.400477 2.716881 + 142 (EG)--V 2.400477 2.716881 + 143 (A2U)--V 2.618209 3.311354 + 144 (A1G)--V 2.846076 4.819897 + 145 (A2U)--V 3.097040 4.302335 + 146 (A1G)--V 3.138122 4.101082 + 147 (A1G)--V 3.311452 5.463776 + 148 (EU)--V 3.342312 4.532953 + 149 (EU)--V 3.342312 4.532953 + 150 (EG)--V 3.387672 4.195209 + 151 (EG)--V 3.387672 4.195209 + 152 (EU)--V 3.529804 4.182284 + 153 (EU)--V 3.529804 4.182284 + 154 (A1U)--V 3.578612 4.044420 + 155 (EG)--V 3.584112 4.806863 + 156 (EG)--V 3.584112 4.806863 + 157 (A1G)--V 3.649278 4.227418 + 158 (A2G)--V 3.690999 4.181791 + 159 (EG)--V 3.696103 4.360225 + 160 (EG)--V 3.696103 4.360225 + 161 (A2U)--V 3.719970 4.522407 + 162 (EU)--V 3.764472 4.903708 + 163 (EU)--V 3.764472 4.903708 + 164 (A2U)--V 3.797490 5.173657 + 165 (EU)--V 3.814393 4.807978 + 166 (EU)--V 3.814393 4.807978 + 167 (EU)--V 3.937741 5.168912 + 168 (EU)--V 3.937741 5.168912 + 169 (EG)--V 3.947165 4.740703 + 170 (EG)--V 3.947165 4.740703 + 171 (EG)--V 3.980892 5.191449 + 172 (EG)--V 3.980892 5.191449 + 173 (A1U)--V 4.090435 4.383069 + 174 (A1G)--V 4.111831 5.236090 + 175 (EU)--V 4.155408 4.611632 + 176 (EU)--V 4.155408 4.611632 + 177 (A2G)--V 4.183950 4.452455 + 178 (EU)--V 4.189468 4.851173 + 179 (EU)--V 4.189468 4.851173 + 180 (EG)--V 4.214905 5.065108 + 181 (EG)--V 4.214905 5.065108 + 182 (A2U)--V 4.459503 5.316350 + 183 (A1G)--V 4.472761 5.078259 + 184 (EG)--V 4.516969 5.399101 + 185 (EG)--V 4.516969 5.399101 + 186 (A2U)--V 4.607069 5.039570 + 187 (EU)--V 4.620481 4.991670 + 188 (EU)--V 4.620481 4.991670 + 189 (EG)--V 4.761920 5.274949 + 190 (EG)--V 4.761920 5.274949 + 191 (A1G)--V 4.772184 5.747274 + 192 (EU)--V 4.816637 5.490341 + 193 (EU)--V 4.816637 5.490341 + 194 (EG)--V 4.834535 5.598089 + 195 (EG)--V 4.834535 5.598089 + 196 (A1U)--V 4.871123 5.173505 + 197 (A2U)--V 4.967048 7.219239 + 198 (A1G)--V 4.978090 5.743118 + 199 (A2U)--V 5.021516 5.715670 + 200 (EG)--V 5.085417 5.486811 + 201 (EG)--V 5.085417 5.486811 + 202 (EU)--V 5.143565 5.798371 + 203 (EU)--V 5.143565 5.798371 + 204 (EU)--V 5.294158 5.940209 + 205 (EU)--V 5.294158 5.940209 + 206 (A2G)--V 5.347375 5.785469 + 207 (A1G)--V 5.357073 6.208437 + 208 (A1U)--V 5.437660 5.999792 + 209 (A2U)--V 5.473850 6.748055 + 210 (EG)--V 5.484030 6.096473 + 211 (EG)--V 5.484030 6.096473 + 212 (EG)--V 5.640169 6.167881 + 213 (EG)--V 5.640169 6.167881 + 214 (A2G)--V 5.751807 6.205381 + 215 (A1G)--V 5.783603 7.095845 + 216 (EU)--V 5.881890 6.380927 + 217 (EU)--V 5.881890 6.380927 + 218 (A2U)--V 5.935198 6.912730 + 219 (A1G)--V 6.053406 7.104925 + 220 (EG)--V 6.166162 7.045186 + 221 (EG)--V 6.166162 7.045186 + 222 (EU)--V 6.244141 7.200743 + 223 (EU)--V 6.244141 7.200743 + 224 (A2U)--V 6.247230 7.530457 + 225 (EU)--V 6.682677 7.660923 + 226 (EU)--V 6.682677 7.660923 + 227 (EG)--V 6.796983 7.742635 + 228 (EG)--V 6.796983 7.742635 + 229 (A2U)--V 17.243162 40.336927 + 230 (A1G)--V 17.858266 41.699087 + Total kinetic energy from orbitals= 7.912056044878D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 C(13) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + 6 H(1) 0.00000 0.00000 0.00000 0.00000 + 7 H(1) 0.00000 0.00000 0.00000 0.00000 + 8 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + 7 Atom 0.000000 0.000000 0.000000 + 8 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + 7 Atom 0.000000 0.000000 0.000000 + 8 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 7 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 8 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 22:11:47 2019, MaxMem= 13421772800 cpu: 16.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\C2H6\LOOS\04-Apr-2019 + \0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\C\C,1,1.5300363 + 3\H,1,1.09484731,2,111.3741399\H,1,1.09484731,2,111.3741399,3,120.,0\H + ,1,1.09484731,2,111.3741399,3,-120.,0\H,2,1.09484731,1,111.3741399,3,1 + 80.,0\H,2,1.09484731,1,111.3741399,6,120.,0\H,2,1.09484731,1,111.37413 + 99,6,-120.,0\\Version=ES64L-G09RevD.01\State=1-A1G\HF=-79.2599968\MP2= + -79.6352173\MP3=-79.6637403\PUHF=-79.2599968\PMP2-0=-79.6352173\MP4SDQ + =-79.6659743\CCSD=-79.6658993\CCSD(T)=-79.6799245\RMSD=2.422e-09\PG=D0 + 3D [C3(C1.C1),3SGD(H2)]\\@ + + + BOOKS ARE LIGHTHOUSES ERECTED IN THE GREAT SEA OF TIME. + -- E.P.WHIPPLE + Job cpu time: 1 days 0 hours 20 minutes 34.4 seconds. + File lengths (MBytes): RWF= 1425 Int= 0 D2E= 0 Chk= 5 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 22:11:47 2019. diff --git a/G09/Large_core/Molecules/avtz/CH.out b/G09/Large_core/Molecules/avtz/CH.out new file mode 100644 index 0000000..3480c87 --- /dev/null +++ b/G09/Large_core/Molecules/avtz/CH.out @@ -0,0 +1,3475 @@ + Entering Gaussian System, Link 0=g09 + Input=CH.inp + Output=CH.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-117717.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 117718. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 22:11:47 2019, MaxMem= 13421772800 cpu: 1.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + C + H 1 RCH + Variables: + RCH 1.13063 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 12 1 + AtmWgt= 12.0000000 1.0078250 + NucSpn= 0 1 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 + AtZNuc= 6.0000000 1.0000000 + Leave Link 101 at Thu Apr 4 22:11:48 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.130626 + --------------------------------------------------------------------- + Stoichiometry CH(2) + Framework group C*V[C*(HC)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.161518 + 2 1 0 0.000000 0.000000 -0.969108 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 425.2237703 425.2237703 + Leave Link 202 at Thu Apr 4 22:11:48 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 41 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.305224793630 + 0.8236000000D+04 0.5419783203D-03 + 0.1235000000D+04 0.4192873817D-02 + 0.2808000000D+03 0.2152216205D-01 + 0.7927000000D+02 0.8353432195D-01 + 0.2559000000D+02 0.2395828457D+00 + 0.8997000000D+01 0.4428528419D+00 + 0.3319000000D+01 0.3517995618D+00 + Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.305224793630 + 0.2808000000D+03 -0.5949224937D-04 + 0.7927000000D+02 -0.1148158310D-02 + 0.2559000000D+02 -0.1001913745D-01 + 0.8997000000D+01 -0.6121949230D-01 + 0.3319000000D+01 -0.1732698541D+00 + 0.3643000000D+00 0.1072915192D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.305224793630 + 0.9059000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.305224793630 + 0.1285000000D+00 0.1000000000D+01 + Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.305224793630 + 0.4402000000D-01 0.1000000000D+01 + Atom C1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.305224793630 + 0.1871000000D+02 0.3942638716D-01 + 0.4133000000D+01 0.2440889849D+00 + 0.1200000000D+01 0.8154920089D+00 + Atom C1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.305224793630 + 0.3827000000D+00 0.1000000000D+01 + Atom C1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.305224793630 + 0.1209000000D+00 0.1000000000D+01 + Atom C1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.305224793630 + 0.3569000000D-01 0.1000000000D+01 + Atom C1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.305224793630 + 0.1097000000D+01 0.1000000000D+01 + Atom C1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.305224793630 + 0.3180000000D+00 0.1000000000D+01 + Atom C1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.305224793630 + 0.1000000000D+00 0.1000000000D+01 + Atom C1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.305224793630 + 0.7610000000D+00 0.1000000000D+01 + Atom C1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.305224793630 + 0.2680000000D+00 0.1000000000D+01 + Atom H2 Shell 15 S 3 bf 47 - 47 0.000000000000 0.000000000000 -1.831348761781 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H2 Shell 16 S 1 bf 48 - 48 0.000000000000 0.000000000000 -1.831348761781 + 0.3258000000D+00 0.1000000000D+01 + Atom H2 Shell 17 S 1 bf 49 - 49 0.000000000000 0.000000000000 -1.831348761781 + 0.1027000000D+00 0.1000000000D+01 + Atom H2 Shell 18 S 1 bf 50 - 50 0.000000000000 0.000000000000 -1.831348761781 + 0.2526000000D-01 0.1000000000D+01 + Atom H2 Shell 19 P 1 bf 51 - 53 0.000000000000 0.000000000000 -1.831348761781 + 0.1407000000D+01 0.1000000000D+01 + Atom H2 Shell 20 P 1 bf 54 - 56 0.000000000000 0.000000000000 -1.831348761781 + 0.3880000000D+00 0.1000000000D+01 + Atom H2 Shell 21 P 1 bf 57 - 59 0.000000000000 0.000000000000 -1.831348761781 + 0.1020000000D+00 0.1000000000D+01 + Atom H2 Shell 22 D 1 bf 60 - 64 0.000000000000 0.000000000000 -1.831348761781 + 0.1057000000D+01 0.1000000000D+01 + Atom H2 Shell 23 D 1 bf 65 - 69 0.000000000000 0.000000000000 -1.831348761781 + 0.2470000000D+00 0.1000000000D+01 + There are 37 symmetry adapted cartesian basis functions of A1 symmetry. + There are 7 symmetry adapted cartesian basis functions of A2 symmetry. + There are 18 symmetry adapted cartesian basis functions of B1 symmetry. + There are 18 symmetry adapted cartesian basis functions of B2 symmetry. + There are 30 symmetry adapted basis functions of A1 symmetry. + There are 7 symmetry adapted basis functions of A2 symmetry. + There are 16 symmetry adapted basis functions of B1 symmetry. + There are 16 symmetry adapted basis functions of B2 symmetry. + 69 basis functions, 99 primitive gaussians, 80 cartesian basis functions + 4 alpha electrons 3 beta electrons + nuclear repulsion energy 2.8082347012 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 22:11:48 2019, MaxMem= 13421772800 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 69 RedAO= T EigKep= 4.32D-04 NBF= 30 7 16 16 + NBsUse= 69 1.00D-06 EigRej= -1.00D+00 NBFU= 30 7 16 16 + Leave Link 302 at Thu Apr 4 22:11:48 2019, MaxMem= 13421772800 cpu: 4.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 22:11:48 2019, MaxMem= 13421772800 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.53D-02 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -38.2232712173569 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (PI) + Virtual (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) + (PI) (PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (PI) + (PI) (SG) (PHI) (PHI) (SG) (PI) (PI) (DLTA) (DLTA) + (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (DLTA) (DLTA) (DLTA) (DLTA) (PHI) (PHI) (SG) (PI) + (PI) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) + (SG) (SG) + Leave Link 401 at Thu Apr 4 22:11:48 2019, MaxMem= 13421772800 cpu: 4.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=4925458. + IVT= 40327 IEndB= 40327 NGot= 13421772800 MDV= 13420219505 + LenX= 13420219505 LenY= 13420212664 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2415 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -38.2662621586688 + DIIS: error= 3.08D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -38.2662621586688 IErMin= 1 ErrMin= 3.08D-02 + ErrMax= 3.08D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-02 BMatP= 4.56D-02 + IDIUse=3 WtCom= 6.92D-01 WtEn= 3.08D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.144 Goal= None Shift= 0.000 + GapD= 0.144 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=2.67D-03 MaxDP=5.19D-02 OVMax= 4.23D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -38.2713666810165 Delta-E= -0.005104522348 Rises=F Damp=T + DIIS: error= 1.69D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -38.2713666810165 IErMin= 2 ErrMin= 1.69D-02 + ErrMax= 1.69D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-02 BMatP= 4.56D-02 + IDIUse=3 WtCom= 8.31D-01 WtEn= 1.69D-01 + Coeff-Com: -0.109D+01 0.209D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.905D+00 0.191D+01 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=1.81D-03 MaxDP=3.85D-02 DE=-5.10D-03 OVMax= 6.54D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -38.2761045272648 Delta-E= -0.004737846248 Rises=F Damp=F + DIIS: error= 4.55D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -38.2761045272648 IErMin= 3 ErrMin= 4.55D-03 + ErrMax= 4.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-04 BMatP= 1.28D-02 + IDIUse=3 WtCom= 9.54D-01 WtEn= 4.55D-02 + Coeff-Com: -0.547D+00 0.103D+01 0.522D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.522D+00 0.979D+00 0.543D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=7.26D-04 MaxDP=3.22D-02 DE=-4.74D-03 OVMax= 5.37D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -38.2773260881272 Delta-E= -0.001221560862 Rises=F Damp=F + DIIS: error= 8.83D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -38.2773260881272 IErMin= 4 ErrMin= 8.83D-04 + ErrMax= 8.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-05 BMatP= 4.66D-04 + IDIUse=3 WtCom= 9.91D-01 WtEn= 8.83D-03 + Coeff-Com: -0.180D+00 0.332D+00 0.555D-01 0.793D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.178D+00 0.329D+00 0.550D-01 0.794D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.60D-04 MaxDP=5.78D-03 DE=-1.22D-03 OVMax= 4.04D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -38.2773624126387 Delta-E= -0.000036324511 Rises=F Damp=F + DIIS: error= 5.69D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -38.2773624126387 IErMin= 5 ErrMin= 5.69D-04 + ErrMax= 5.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-06 BMatP= 2.86D-05 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.69D-03 + Coeff-Com: 0.617D-01-0.115D+00-0.135D+00-0.331D+00 0.152D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.613D-01-0.115D+00-0.134D+00-0.329D+00 0.152D+01 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.04D-04 MaxDP=4.47D-03 DE=-3.63D-05 OVMax= 8.81D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -38.2773769368380 Delta-E= -0.000014524199 Rises=F Damp=F + DIIS: error= 2.29D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -38.2773769368380 IErMin= 6 ErrMin= 2.29D-04 + ErrMax= 2.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-06 BMatP= 5.64D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.29D-03 + Coeff-Com: 0.201D-01-0.378D-01 0.322D-01 0.322D-02-0.188D-01 0.100D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.201D-01-0.377D-01 0.322D-01 0.321D-02-0.187D-01 0.100D+01 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=3.02D-05 MaxDP=1.29D-03 DE=-1.45D-05 OVMax= 1.99D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -38.2773791722361 Delta-E= -0.000002235398 Rises=F Damp=F + DIIS: error= 4.83D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -38.2773791722361 IErMin= 7 ErrMin= 4.83D-05 + ErrMax= 4.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-08 BMatP= 1.06D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.339D-03-0.680D-03 0.115D-01 0.333D-01-0.885D-01-0.657D-01 + Coeff-Com: 0.111D+01 + Coeff: 0.339D-03-0.680D-03 0.115D-01 0.333D-01-0.885D-01-0.657D-01 + Coeff: 0.111D+01 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.17D-05 MaxDP=4.38D-04 DE=-2.24D-06 OVMax= 5.35D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -38.2773792896159 Delta-E= -0.000000117380 Rises=F Damp=F + DIIS: error= 3.81D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -38.2773792896159 IErMin= 8 ErrMin= 3.81D-06 + ErrMax= 3.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.49D-10 BMatP= 6.25D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.476D-03-0.897D-03-0.177D-02 0.364D-03-0.104D-02-0.502D-01 + Coeff-Com: 0.820D-01 0.971D+00 + Coeff: 0.476D-03-0.897D-03-0.177D-02 0.364D-03-0.104D-02-0.502D-01 + Coeff: 0.820D-01 0.971D+00 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=1.25D-06 MaxDP=4.47D-05 DE=-1.17D-07 OVMax= 5.03D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -38.2773792909564 Delta-E= -0.000000001341 Rises=F Damp=F + DIIS: error= 1.87D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -38.2773792909564 IErMin= 9 ErrMin= 1.87D-06 + ErrMax= 1.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.18D-11 BMatP= 6.49D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.434D-04 0.797D-04-0.493D-04-0.932D-03 0.326D-02 0.488D-02 + Coeff-Com: -0.512D-01-0.100D+00 0.114D+01 + Coeff: -0.434D-04 0.797D-04-0.493D-04-0.932D-03 0.326D-02 0.488D-02 + Coeff: -0.512D-01-0.100D+00 0.114D+01 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=3.41D-07 MaxDP=1.05D-05 DE=-1.34D-09 OVMax= 2.20D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -38.2773792911445 Delta-E= -0.000000000188 Rises=F Damp=F + DIIS: error= 2.15D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -38.2773792911445 IErMin=10 ErrMin= 2.15D-07 + ErrMax= 2.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-12 BMatP= 7.18D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.126D-04 0.241D-04 0.256D-04 0.397D-05 0.493D-04 0.178D-02 + Coeff-Com: 0.523D-03-0.380D-01-0.701D-01 0.111D+01 + Coeff: -0.126D-04 0.241D-04 0.256D-04 0.397D-05 0.493D-04 0.178D-02 + Coeff: 0.523D-03-0.380D-01-0.701D-01 0.111D+01 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=3.74D-08 MaxDP=1.26D-06 DE=-1.88D-10 OVMax= 1.65D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -38.2773792911477 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 4.90D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -38.2773792911477 IErMin=11 ErrMin= 4.90D-08 + ErrMax= 4.90D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.88D-14 BMatP= 1.38D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.137D-05-0.251D-05-0.753D-05 0.896D-05-0.685D-04-0.939D-04 + Coeff-Com: 0.130D-02 0.294D-02-0.303D-01-0.190D-01 0.105D+01 + Coeff: 0.137D-05-0.251D-05-0.753D-05 0.896D-05-0.685D-04-0.939D-04 + Coeff: 0.130D-02 0.294D-02-0.303D-01-0.190D-01 0.105D+01 + Gap= 0.112 Goal= None Shift= 0.000 + RMSDP=8.93D-09 MaxDP=3.32D-07 DE=-3.20D-12 OVMax= 6.18D-07 + + SCF Done: E(ROHF) = -38.2773792911 A.U. after 11 cycles + NFock= 11 Conv=0.89D-08 -V/T= 2.0013 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 3.822669069038D+01 PE=-9.478040287669D+01 EE= 1.546809819395D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Thu Apr 4 22:11:49 2019, MaxMem= 13421772800 cpu: 14.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 2.53D-02 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.23D-04 + Largest core mixing into a valence orbital is 3.62D-05 + Largest valence mixing into a core orbital is 2.58D-04 + Largest core mixing into a valence orbital is 5.50D-05 + Range of M.O.s used for correlation: 2 69 + NBasis= 69 NAE= 4 NBE= 3 NFC= 1 NFV= 0 + NROrb= 68 NOA= 3 NOB= 2 NVA= 65 NVB= 66 + + **** Warning!!: The largest alpha MO coefficient is 0.20669103D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.20127015D+02 + + Singles contribution to E2= -0.2855012382D-02 + Leave Link 801 at Thu Apr 4 22:11:49 2019, MaxMem= 13421772800 cpu: 7.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 3 LenV= 13421461640 + LASXX= 116724 LTotXX= 116724 LenRXX= 116724 + LTotAB= 123873 MaxLAS= 660960 LenRXY= 660960 + NonZer= 698904 LenScr= 1441792 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2219476 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 2 LenV= 13421461640 + LASXX= 79921 LTotXX= 79921 LenRXX= 440640 + LTotAB= 77468 MaxLAS= 440640 LenRXY= 77468 + NonZer= 465936 LenScr= 1310720 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1828828 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.4350808045D-02 E2= -0.1213053804D-01 + alpha-beta T2 = 0.3226189213D-01 E2= -0.8981190821D-01 + beta-beta T2 = 0.1116257000D-02 E2= -0.3077532099D-02 + ANorm= 0.1019549996D+01 + E2 = -0.1078749907D+00 EUMP2 = -0.38385254281879D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.38277379291D+02 E(PMP2)= -0.38385254282D+02 + Leave Link 804 at Thu Apr 4 22:11:50 2019, MaxMem= 13421772800 cpu: 13.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=4865973. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2415 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + MP4(R+Q)= 0.20828188D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.7609988D-02 conv= 1.00D-05. + RLE energy= -0.1055051983 + E3= -0.18430609D-01 EROMP3= -0.38403684891D+02 + E4(SDQ)= -0.35052721D-02 ROMP4(SDQ)= -0.38407190163D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.10544990 E(Corr)= -38.382829195 + NORM(A)= 0.10184766D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 1.3623739D-01 conv= 1.00D-05. + RLE energy= -0.1077217198 + DE(Corr)= -0.12343602 E(CORR)= -38.400815312 Delta=-1.80D-02 + NORM(A)= 0.10194669D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 1.2571607D-01 conv= 1.00D-05. + RLE energy= -0.1168078894 + DE(Corr)= -0.12403602 E(CORR)= -38.401415312 Delta=-6.00D-04 + NORM(A)= 0.10245318D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 7.9778006D-02 conv= 1.00D-05. + RLE energy= -0.1358307849 + DE(Corr)= -0.12685455 E(CORR)= -38.404233846 Delta=-2.82D-03 + NORM(A)= 0.10399250D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 2.2651769D-02 conv= 1.00D-05. + RLE energy= -0.1314525355 + DE(Corr)= -0.13296980 E(CORR)= -38.410349093 Delta=-6.12D-03 + NORM(A)= 0.10361871D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 2.9790853D-03 conv= 1.00D-05. + RLE energy= -0.1317637389 + DE(Corr)= -0.13163530 E(CORR)= -38.409014596 Delta= 1.33D-03 + NORM(A)= 0.10366361D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 1.1327093D-03 conv= 1.00D-05. + RLE energy= -0.1317819212 + DE(Corr)= -0.13176133 E(CORR)= -38.409140625 Delta=-1.26D-04 + NORM(A)= 0.10366866D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 4.1847974D-04 conv= 1.00D-05. + RLE energy= -0.1317575805 + DE(Corr)= -0.13176849 E(CORR)= -38.409147777 Delta=-7.15D-06 + NORM(A)= 0.10366577D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 1.2649366D-04 conv= 1.00D-05. + RLE energy= -0.1317594478 + DE(Corr)= -0.13175843 E(CORR)= -38.409137717 Delta= 1.01D-05 + NORM(A)= 0.10366619D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 5.3112040D-05 conv= 1.00D-05. + RLE energy= -0.1317600456 + DE(Corr)= -0.13175936 E(CORR)= -38.409138651 Delta=-9.34D-07 + NORM(A)= 0.10366642D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 1.3987217D-05 conv= 1.00D-05. + RLE energy= -0.1317600572 + DE(Corr)= -0.13175995 E(CORR)= -38.409139244 Delta=-5.93D-07 + NORM(A)= 0.10366646D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 16 + NAB= 6 NAA= 3 NBB= 1. + Norm of the A-vectors is 5.8828343D-06 conv= 1.00D-05. + RLE energy= -0.1317599747 + DE(Corr)= -0.13176002 E(CORR)= -38.409139314 Delta=-7.07D-08 + NORM(A)= 0.10366644D+01 + CI/CC converged in 12 iterations to DelEn=-7.07D-08 Conv= 1.00D-07 ErrA1= 5.88D-06 Conv= 1.00D-05 + Largest amplitude= 6.16D-02 + Time for triples= 1417.80 seconds. + T4(CCSD)= -0.36226439D-02 + T5(CCSD)= 0.19186635D-04 + CCSD(T)= -0.38412742772D+02 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 22:12:58 2019, MaxMem= 13421772800 cpu: 1577.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (?A) + Virtual (?A) (SG) (SG) (?A) (?A) (SG) (SG) (?A) (?A) (?B) + (?B) (?B) (?A) (?A) (SG) (SG) (?A) (?A) (SG) (?C) + (?C) (PI) (PI) (?C) (?D) (?D) (?E) (?E) (?E) (?E) + (?D) (?F) (PI) (PI) (?F) (?F) (SG) (PI) (PI) (SG) + (PI) (PI) (SG) (SG) (PI) (PI) (?G) (?G) (?G) (?G) + (PHI) (PHI) (?G) (PI) (PI) (SG) (DLTA) (DLTA) + (PI) (PI) (PI) (PI) (SG) (SG) (SG) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -11.32879 -0.87156 -0.47501 -0.41534 + Alpha virt. eigenvalues -- 0.01722 0.02944 0.09501 0.09781 0.12124 + Alpha virt. eigenvalues -- 0.14415 0.22503 0.26746 0.27047 0.30179 + Alpha virt. eigenvalues -- 0.30180 0.36782 0.38108 0.38516 0.39859 + Alpha virt. eigenvalues -- 0.56503 0.57042 0.60571 0.66308 0.87348 + Alpha virt. eigenvalues -- 0.87358 0.88246 0.88512 0.95176 1.06209 + Alpha virt. eigenvalues -- 1.06231 1.07696 1.08138 1.08347 1.08431 + Alpha virt. eigenvalues -- 1.09432 1.28737 1.29855 1.30713 1.32856 + Alpha virt. eigenvalues -- 1.32965 1.54924 1.74616 1.75074 2.00713 + Alpha virt. eigenvalues -- 2.64415 2.65913 2.85697 3.09999 3.21929 + Alpha virt. eigenvalues -- 3.22060 3.35712 3.35719 3.41719 3.41722 + Alpha virt. eigenvalues -- 3.43898 3.43898 3.55024 3.64822 3.65781 + Alpha virt. eigenvalues -- 3.77427 4.14943 4.14958 4.57164 4.57919 + Alpha virt. eigenvalues -- 5.02150 5.03429 5.14106 5.42069 11.22578 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O V + Eigenvalues -- -11.32879 -0.87156 -0.47501 -0.41534 0.01722 + 1 1 C 1S 0.97928 -0.17692 -0.09979 0.00000 0.00000 + 2 2S -0.01036 0.45732 0.27902 0.00000 0.00000 + 3 3S 0.04013 0.10907 0.07278 0.00000 0.00000 + 4 4S 0.00546 0.34959 0.29750 0.00000 0.00000 + 5 5S 0.00024 0.02190 0.02902 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.34496 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.18685 + 8 6PZ -0.00256 -0.08352 0.24938 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.48458 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.27840 + 11 7PZ 0.00254 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+ 6 7 8 9 10 + V V V V V + Eigenvalues -- 0.02944 0.09501 0.09781 0.12124 0.14415 + 1 1 C 1S -0.02271 0.01831 0.00000 0.00000 -0.05601 + 2 2S 0.06465 -0.01579 0.00000 0.00000 0.16337 + 3 3S 0.00682 -0.00858 0.00000 0.00000 0.08321 + 4 4S 1.71062 -0.89875 0.00000 0.00000 -4.38151 + 5 5S 2.92156 -1.65368 0.00000 0.00000 -7.32550 + 6 6PX 0.00000 0.00000 -0.08251 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 -0.18729 0.00000 + 8 6PZ -0.01775 -0.06538 0.00000 0.00000 -0.03973 + 9 7PX 0.00000 0.00000 -0.05353 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 -0.19363 0.00000 + 11 7PZ -0.13416 -0.00412 0.00000 0.00000 0.23689 + 12 8PX 0.00000 0.00000 -0.19108 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 -0.36539 0.00000 + 14 8PZ -1.07050 0.30560 0.00000 0.00000 3.19409 + 15 9PX 0.00000 0.00000 1.32220 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 1.24867 0.00000 + 17 9PZ -0.73673 1.79216 0.00000 0.00000 1.50179 + 18 10D 0 0.00205 -0.00254 0.00000 0.00000 -0.00032 + 19 10D+1 0.00000 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0.00000 0.00000 0.00000 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + 61 8D+1 0.00001 + 62 8D-1 0.00000 0.00000 + 63 8D+2 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00011 + 66 9D+1 0.00001 0.00000 0.00000 0.00000 0.00000 + 67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 + 66 9D+1 0.00001 + 67 9D-1 0.00000 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.96603 0.98301 0.98301 0.00000 + 2 2S 1.02734 0.51367 0.51367 0.00000 + 3 3S 0.21495 0.10748 0.10748 0.00000 + 4 4S 0.79838 0.39919 0.39919 0.00000 + 5 5S 0.03953 0.01977 0.01977 0.00000 + 6 6PX 0.24994 0.24994 0.00000 0.24994 + 7 6PY 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.32069 0.16034 0.16034 0.00000 + 9 7PX 0.45871 0.45871 0.00000 0.45871 + 10 7PY 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.63943 0.31972 0.31972 0.00000 + 12 8PX 0.26692 0.26692 0.00000 0.26692 + 13 8PY 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.35436 0.17718 0.17718 0.00000 + 15 9PX 0.00853 0.00853 0.00000 0.00853 + 16 9PY 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00879 0.00439 0.00439 0.00000 + 18 10D 0 0.00616 0.00308 0.00308 0.00000 + 19 10D+1 0.00026 0.00026 0.00000 0.00026 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.02552 0.01276 0.01276 0.00000 + 24 11D+1 0.00094 0.00094 0.00000 0.00094 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00001 0.00001 0.00001 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00750 0.00375 0.00375 0.00000 + 29 12D+1 0.00063 0.00063 0.00000 0.00063 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00002 0.00001 0.00001 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00074 0.00037 0.00037 0.00000 + 34 13F+1 -0.00002 -0.00002 0.00000 -0.00002 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00002 0.00001 0.00001 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00145 0.00072 0.00072 0.00000 + 41 14F+1 -0.00002 -0.00002 0.00000 -0.00002 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00002 0.00001 0.00001 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 + 47 2 H 1S 0.25946 0.12973 0.12973 0.00000 + 48 2S 0.40812 0.20406 0.20406 0.00000 + 49 3S -0.06602 -0.03301 -0.03301 0.00000 + 50 4S -0.00448 -0.00224 -0.00224 0.00000 + 51 5PX 0.00128 0.00128 0.00000 0.00128 + 52 5PY 0.00000 0.00000 0.00000 0.00000 + 53 5PZ 0.00699 0.00350 0.00350 0.00000 + 54 6PX 0.01075 0.01075 0.00000 0.01075 + 55 6PY 0.00000 0.00000 0.00000 0.00000 + 56 6PZ -0.00340 -0.00170 -0.00170 0.00000 + 57 7PX -0.00047 -0.00047 0.00000 -0.00047 + 58 7PY 0.00000 0.00000 0.00000 0.00000 + 59 7PZ -0.01414 -0.00707 -0.00707 0.00000 + 60 8D 0 0.00068 0.00034 0.00034 0.00000 + 61 8D+1 0.00078 0.00078 0.00000 0.00078 + 62 8D-1 0.00000 0.00000 0.00000 0.00000 + 63 8D+2 0.00000 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 0.00182 0.00091 0.00091 0.00000 + 66 9D+1 0.00179 0.00179 0.00000 0.00179 + 67 9D-1 0.00000 0.00000 0.00000 0.00000 + 68 9D+2 0.00001 0.00001 0.00001 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 C 6.195187 0.201647 + 2 H 0.201647 0.401519 + Atomic-Atomic Spin Densities. + 1 2 + 1 C 0.972611 0.013271 + 2 H 0.013271 0.000847 + Mulliken charges and spin densities: + 1 2 + 1 C -0.396834 0.985882 + 2 H 0.396834 0.014118 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 1.000000 + Electronic spatial extent (au): = 19.7100 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.5575 Tot= 1.5575 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -7.8149 YY= -5.6858 ZZ= -7.7471 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.7323 YY= 1.3968 ZZ= -0.6645 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -3.1233 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.7858 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.5708 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -10.2737 YYYY= -5.6223 ZZZZ= -15.5555 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -2.6489 XXZZ= -4.5334 YYZZ= -3.7547 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.808234701212D+00 E-N=-9.478040330876D+01 KE= 3.822669069038D+01 + Symmetry A1 KE= 3.702317671894D+01 + Symmetry A2 KE= 3.545000155186D-36 + Symmetry B1 KE= 1.203513971445D+00 + Symmetry B2 KE= 9.024909942345D-33 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -11.328786 16.044571 + 2 O -0.871559 1.300538 + 3 O -0.475013 1.166480 + 4 O -0.415340 1.203514 + 5 V 0.017217 0.476739 + 6 V 0.029442 0.061769 + 7 V 0.095012 0.140080 + 8 V 0.097810 0.146814 + 9 V 0.121240 0.478138 + 10 V 0.144146 0.282630 + 11 V 0.225032 0.399537 + 12 V 0.267464 0.349510 + 13 V 0.270474 0.328635 + 14 V 0.301790 0.333036 + 15 V 0.301796 0.333428 + 16 V 0.367815 0.457367 + 17 V 0.381083 0.425281 + 18 V 0.385162 0.451993 + 19 V 0.398587 0.720674 + 20 V 0.565031 0.915049 + 21 V 0.570421 1.036729 + 22 V 0.605705 1.275530 + 23 V 0.663084 1.347298 + 24 V 0.873476 0.972638 + 25 V 0.873585 0.970741 + 26 V 0.882463 1.065129 + 27 V 0.885116 1.067071 + 28 V 0.951764 1.584698 + 29 V 1.062094 1.280297 + 30 V 1.062308 1.279281 + 31 V 1.076965 1.259772 + 32 V 1.081378 1.216872 + 33 V 1.083466 1.170369 + 34 V 1.084306 1.211717 + 35 V 1.094318 1.342764 + 36 V 1.287365 1.389427 + 37 V 1.298549 1.386453 + 38 V 1.307127 1.385280 + 39 V 1.328558 1.408582 + 40 V 1.329652 1.408820 + 41 V 1.549245 2.134639 + 42 V 1.746163 2.400970 + 43 V 1.750742 2.375973 + 44 V 2.007134 3.357143 + 45 V 2.644146 5.043093 + 46 V 2.659132 4.970499 + 47 V 2.856973 4.050794 + 48 V 3.099988 5.869467 + 49 V 3.219291 4.084225 + 50 V 3.220597 4.080540 + 51 V 3.357116 3.909769 + 52 V 3.357185 3.906719 + 53 V 3.417193 4.493839 + 54 V 3.417215 4.494696 + 55 V 3.438983 3.953145 + 56 V 3.438984 3.953094 + 57 V 3.550237 4.750267 + 58 V 3.648218 4.444787 + 59 V 3.657810 4.438131 + 60 V 3.774265 4.479975 + 61 V 4.149430 4.516693 + 62 V 4.149583 4.516648 + 63 V 4.571638 5.110934 + 64 V 4.579193 5.109547 + 65 V 5.021502 5.616955 + 66 V 5.034289 5.617942 + 67 V 5.141061 7.075195 + 68 V 5.420687 7.074536 + 69 V 11.225775 25.770147 + Total kinetic energy from orbitals= 3.943020466183D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 1.260183 -0.630730 -0.629453 + 2 Atom 0.000693 -0.066584 0.065891 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.6307 -84.638 -30.201 -28.232 0.0000 1.0000 0.0000 + 1 C(13) Bbb -0.6295 -84.467 -30.140 -28.175 0.0000 0.0000 1.0000 + Bcc 1.2602 169.105 60.341 56.407 1.0000 0.0000 0.0000 + + Baa -0.0666 -35.526 -12.677 -11.850 0.0000 1.0000 0.0000 + 2 H(1) Bbb 0.0007 0.370 0.132 0.123 1.0000 0.0000 0.0000 + Bcc 0.0659 35.156 12.545 11.727 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 22:12:59 2019, MaxMem= 13421772800 cpu: 8.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\C1H1(2)\LOOS\04-Apr-2 + 019\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,2\C\H,1,1.1306 + 2603\\Version=ES64L-G09RevD.01\HF=-38.2773793\MP2=-38.3852543\MP3=-38. + 4036849\PUHF=-38.2773793\PMP2-0=-38.3852543\MP4SDQ=-38.4071902\CCSD=-3 + 8.4091393\CCSD(T)=-38.4127428\RMSD=8.928e-09\PG=C*V [C*(H1C1)]\\@ + + + DO NOT LET SELFISH MEN OR GREEDY INTERESTS SKIN YOUR COUNTRY OF ITS + BEAUTY, ITS RICHES, OR ITS ROMANCE. -- THEODORE ROOSEVELT + Job cpu time: 0 days 0 hours 27 minutes 18.6 seconds. + File lengths (MBytes): RWF= 92 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 22:12:59 2019. diff --git a/G09/Large_core/Molecules/avtz/CH2_1A1.out b/G09/Large_core/Molecules/avtz/CH2_1A1.out new file mode 100644 index 0000000..a6385f5 --- /dev/null +++ b/G09/Large_core/Molecules/avtz/CH2_1A1.out @@ -0,0 +1,5508 @@ + Entering Gaussian System, Link 0=g09 + Input=CH2_1A1.inp + Output=CH2_1A1.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-118023.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 118024. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 22:12:59 2019, MaxMem= 13421772800 cpu: 2.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + H 1 CH + H 1 CH 2 HCH + Variables: + CH 1.11793 + HCH 99.85526 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 12 1 1 + AtmWgt= 12.0000000 1.0078250 1.0078250 + NucSpn= 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 + AtZNuc= 6.0000000 1.0000000 1.0000000 + Leave Link 101 at Thu Apr 4 22:12:59 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.117929 + 3 1 0 1.101432 0.000000 -0.191345 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 C 0.000000 + 2 H 1.117929 0.000000 + 3 H 1.117929 1.710950 0.000000 + Stoichiometry CH2 + Framework group C2V[C2(C),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.179918 + 2 1 0 0.000000 0.855475 -0.539754 + 3 1 0 0.000000 -0.855475 -0.539754 + --------------------------------------------------------------------- + Rotational constants (GHZ): 565.4115341 342.5999304 213.3342582 + Leave Link 202 at Thu Apr 4 22:12:59 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 52 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.339995817360 + 0.8236000000D+04 0.5419783203D-03 + 0.1235000000D+04 0.4192873817D-02 + 0.2808000000D+03 0.2152216205D-01 + 0.7927000000D+02 0.8353432195D-01 + 0.2559000000D+02 0.2395828457D+00 + 0.8997000000D+01 0.4428528419D+00 + 0.3319000000D+01 0.3517995618D+00 + Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.339995817360 + 0.2808000000D+03 -0.5949224937D-04 + 0.7927000000D+02 -0.1148158310D-02 + 0.2559000000D+02 -0.1001913745D-01 + 0.8997000000D+01 -0.6121949230D-01 + 0.3319000000D+01 -0.1732698541D+00 + 0.3643000000D+00 0.1072915192D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.339995817360 + 0.9059000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.339995817360 + 0.1285000000D+00 0.1000000000D+01 + Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.339995817360 + 0.4402000000D-01 0.1000000000D+01 + Atom C1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.339995817360 + 0.1871000000D+02 0.3942638716D-01 + 0.4133000000D+01 0.2440889849D+00 + 0.1200000000D+01 0.8154920089D+00 + Atom C1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.339995817360 + 0.3827000000D+00 0.1000000000D+01 + Atom C1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.339995817360 + 0.1209000000D+00 0.1000000000D+01 + Atom C1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.339995817360 + 0.3569000000D-01 0.1000000000D+01 + Atom C1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.339995817360 + 0.1097000000D+01 0.1000000000D+01 + Atom C1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.339995817360 + 0.3180000000D+00 0.1000000000D+01 + Atom C1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.339995817360 + 0.1000000000D+00 0.1000000000D+01 + Atom C1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.339995817360 + 0.7610000000D+00 0.1000000000D+01 + Atom C1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.339995817360 + 0.2680000000D+00 0.1000000000D+01 + Atom H2 Shell 15 S 3 bf 47 - 47 0.000000000000 1.616613727611 -1.019987452081 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H2 Shell 16 S 1 bf 48 - 48 0.000000000000 1.616613727611 -1.019987452081 + 0.3258000000D+00 0.1000000000D+01 + Atom H2 Shell 17 S 1 bf 49 - 49 0.000000000000 1.616613727611 -1.019987452081 + 0.1027000000D+00 0.1000000000D+01 + Atom H2 Shell 18 S 1 bf 50 - 50 0.000000000000 1.616613727611 -1.019987452081 + 0.2526000000D-01 0.1000000000D+01 + Atom H2 Shell 19 P 1 bf 51 - 53 0.000000000000 1.616613727611 -1.019987452081 + 0.1407000000D+01 0.1000000000D+01 + Atom H2 Shell 20 P 1 bf 54 - 56 0.000000000000 1.616613727611 -1.019987452081 + 0.3880000000D+00 0.1000000000D+01 + Atom H2 Shell 21 P 1 bf 57 - 59 0.000000000000 1.616613727611 -1.019987452081 + 0.1020000000D+00 0.1000000000D+01 + Atom H2 Shell 22 D 1 bf 60 - 64 0.000000000000 1.616613727611 -1.019987452081 + 0.1057000000D+01 0.1000000000D+01 + Atom H2 Shell 23 D 1 bf 65 - 69 0.000000000000 1.616613727611 -1.019987452081 + 0.2470000000D+00 0.1000000000D+01 + Atom H3 Shell 24 S 3 bf 70 - 70 0.000000000000 -1.616613727611 -1.019987452081 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H3 Shell 25 S 1 bf 71 - 71 0.000000000000 -1.616613727611 -1.019987452081 + 0.3258000000D+00 0.1000000000D+01 + Atom H3 Shell 26 S 1 bf 72 - 72 0.000000000000 -1.616613727611 -1.019987452081 + 0.1027000000D+00 0.1000000000D+01 + Atom H3 Shell 27 S 1 bf 73 - 73 0.000000000000 -1.616613727611 -1.019987452081 + 0.2526000000D-01 0.1000000000D+01 + Atom H3 Shell 28 P 1 bf 74 - 76 0.000000000000 -1.616613727611 -1.019987452081 + 0.1407000000D+01 0.1000000000D+01 + Atom H3 Shell 29 P 1 bf 77 - 79 0.000000000000 -1.616613727611 -1.019987452081 + 0.3880000000D+00 0.1000000000D+01 + Atom H3 Shell 30 P 1 bf 80 - 82 0.000000000000 -1.616613727611 -1.019987452081 + 0.1020000000D+00 0.1000000000D+01 + Atom H3 Shell 31 D 1 bf 83 - 87 0.000000000000 -1.616613727611 -1.019987452081 + 0.1057000000D+01 0.1000000000D+01 + Atom H3 Shell 32 D 1 bf 88 - 92 0.000000000000 -1.616613727611 -1.019987452081 + 0.2470000000D+00 0.1000000000D+01 + There are 42 symmetry adapted cartesian basis functions of A1 symmetry. + There are 12 symmetry adapted cartesian basis functions of A2 symmetry. + There are 20 symmetry adapted cartesian basis functions of B1 symmetry. + There are 31 symmetry adapted cartesian basis functions of B2 symmetry. + There are 35 symmetry adapted basis functions of A1 symmetry. + There are 12 symmetry adapted basis functions of A2 symmetry. + There are 18 symmetry adapted basis functions of B1 symmetry. + There are 27 symmetry adapted basis functions of B2 symmetry. + 92 basis functions, 126 primitive gaussians, 105 cartesian basis functions + 4 alpha electrons 4 beta electrons + nuclear repulsion energy 5.9895466256 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 22:12:59 2019, MaxMem= 13421772800 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 92 RedAO= T EigKep= 1.72D-04 NBF= 35 12 18 27 + NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 35 12 18 27 + Leave Link 302 at Thu Apr 4 22:12:59 2019, MaxMem= 13421772800 cpu: 4.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 22:12:59 2019, MaxMem= 13421772800 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.53D-02 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -38.9266563747316 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) + Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) + (A2) (B1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) + (B1) (B2) (A1) (A1) (A1) (B1) (A2) (B2) (B1) (B2) + (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (A2) (B1) + (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (B1) (B2) + (B2) (A2) (A1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) + (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) + (B2) (A2) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (B2) + (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Thu Apr 4 22:13:00 2019, MaxMem= 13421772800 cpu: 5.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11550618. + IVT= 55105 IEndB= 55105 NGot= 13421772800 MDV= 13417043456 + LenX= 13417043456 LenY= 13417031990 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -38.8652961777465 + DIIS: error= 2.24D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -38.8652961777465 IErMin= 1 ErrMin= 2.24D-02 + ErrMax= 2.24D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-02 BMatP= 6.05D-02 + IDIUse=3 WtCom= 7.76D-01 WtEn= 2.24D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.421 Goal= None Shift= 0.000 + GapD= 0.421 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=2.04D-03 MaxDP=4.49D-02 OVMax= 6.80D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -38.8911194476889 Delta-E= -0.025823269942 Rises=F Damp=F + DIIS: error= 5.51D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -38.8911194476889 IErMin= 2 ErrMin= 5.51D-03 + ErrMax= 5.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-03 BMatP= 6.05D-02 + IDIUse=3 WtCom= 9.45D-01 WtEn= 5.51D-02 + Coeff-Com: 0.224D-01 0.978D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.212D-01 0.979D+00 + Gap= 0.437 Goal= None Shift= 0.000 + RMSDP=6.67D-04 MaxDP=3.19D-02 DE=-2.58D-02 OVMax= 2.00D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -38.8926062076189 Delta-E= -0.001486759930 Rises=F Damp=F + DIIS: error= 1.50D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -38.8926062076189 IErMin= 3 ErrMin= 1.50D-03 + ErrMax= 1.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.79D-05 BMatP= 1.92D-03 + IDIUse=3 WtCom= 9.85D-01 WtEn= 1.50D-02 + Coeff-Com: -0.170D-01 0.154D+00 0.863D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.168D-01 0.151D+00 0.865D+00 + Gap= 0.424 Goal= None Shift= 0.000 + RMSDP=6.33D-05 MaxDP=1.40D-03 DE=-1.49D-03 OVMax= 4.36D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -38.8927156901451 Delta-E= -0.000109482526 Rises=F Damp=F + DIIS: error= 2.92D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -38.8927156901451 IErMin= 4 ErrMin= 2.92D-04 + ErrMax= 2.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-06 BMatP= 9.79D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.92D-03 + Coeff-Com: 0.447D-02-0.580D-01-0.267D+00 0.132D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.446D-02-0.578D-01-0.266D+00 0.132D+01 + Gap= 0.424 Goal= None Shift= 0.000 + RMSDP=2.28D-05 MaxDP=6.05D-04 DE=-1.09D-04 OVMax= 1.54D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -38.8927207472197 Delta-E= -0.000005057075 Rises=F Damp=F + DIIS: error= 7.20D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -38.8927207472197 IErMin= 5 ErrMin= 7.20D-05 + ErrMax= 7.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.91D-08 BMatP= 1.73D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.823D-03 0.128D-01 0.588D-01-0.444D+00 0.137D+01 + Coeff: -0.823D-03 0.128D-01 0.588D-01-0.444D+00 0.137D+01 + Gap= 0.424 Goal= None Shift= 0.000 + RMSDP=1.03D-05 MaxDP=3.61D-04 DE=-5.06D-06 OVMax= 5.01D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -38.8927210383711 Delta-E= -0.000000291151 Rises=F Damp=F + DIIS: error= 7.39D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -38.8927210383711 IErMin= 6 ErrMin= 7.39D-06 + ErrMax= 7.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-09 BMatP= 6.91D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.112D-03-0.205D-02-0.100D-01 0.881D-01-0.382D+00 0.131D+01 + Coeff: 0.112D-03-0.205D-02-0.100D-01 0.881D-01-0.382D+00 0.131D+01 + Gap= 0.424 Goal= None Shift= 0.000 + RMSDP=1.46D-06 MaxDP=6.25D-05 DE=-2.91D-07 OVMax= 8.19D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -38.8927210441789 Delta-E= -0.000000005808 Rises=F Damp=F + DIIS: error= 1.23D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -38.8927210441789 IErMin= 7 ErrMin= 1.23D-06 + ErrMax= 1.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-11 BMatP= 1.21D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.236D-04 0.449D-03 0.226D-02-0.210D-01 0.996D-01-0.402D+00 + Coeff-Com: 0.132D+01 + Coeff: -0.236D-04 0.449D-03 0.226D-02-0.210D-01 0.996D-01-0.402D+00 + Coeff: 0.132D+01 + Gap= 0.424 Goal= None Shift= 0.000 + RMSDP=1.26D-07 MaxDP=2.45D-06 DE=-5.81D-09 OVMax= 9.96D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -38.8927210442842 Delta-E= -0.000000000105 Rises=F Damp=F + DIIS: error= 3.40D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -38.8927210442842 IErMin= 8 ErrMin= 3.40D-07 + ErrMax= 3.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-12 BMatP= 2.21D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.163D-05-0.366D-04-0.196D-03 0.212D-02-0.130D-01 0.661D-01 + Coeff-Com: -0.427D+00 0.137D+01 + Coeff: 0.163D-05-0.366D-04-0.196D-03 0.212D-02-0.130D-01 0.661D-01 + Coeff: -0.427D+00 0.137D+01 + Gap= 0.424 Goal= None Shift= 0.000 + RMSDP=3.62D-08 MaxDP=1.15D-06 DE=-1.05D-10 OVMax= 2.48D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -38.8927210442902 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 4.28D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -38.8927210442902 IErMin= 9 ErrMin= 4.28D-08 + ErrMax= 4.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-14 BMatP= 1.35D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.485D-06-0.801D-05-0.363D-04 0.285D-03-0.625D-03 0.930D-03 + Coeff-Com: 0.383D-01-0.280D+00 0.124D+01 + Coeff: 0.485D-06-0.801D-05-0.363D-04 0.285D-03-0.625D-03 0.930D-03 + Coeff: 0.383D-01-0.280D+00 0.124D+01 + Gap= 0.424 Goal= None Shift= 0.000 + RMSDP=7.07D-09 MaxDP=2.25D-07 DE=-6.03D-12 OVMax= 2.86D-07 + + SCF Done: E(ROHF) = -38.8927210443 A.U. after 9 cycles + NFock= 9 Conv=0.71D-08 -V/T= 2.0018 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 3.882123609594D+01 PE=-1.022921625875D+02 EE= 1.858865882163D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Thu Apr 4 22:13:01 2019, MaxMem= 13421772800 cpu: 18.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.53D-02 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.29D-04 + Largest core mixing into a valence orbital is 3.67D-05 + Largest valence mixing into a core orbital is 2.29D-04 + Largest core mixing into a valence orbital is 3.67D-05 + Range of M.O.s used for correlation: 2 92 + NBasis= 92 NAE= 4 NBE= 4 NFC= 1 NFV= 0 + NROrb= 91 NOA= 3 NOB= 3 NVA= 88 NVB= 88 + + **** Warning!!: The largest alpha MO coefficient is 0.25457839D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.25457839D+02 + + Singles contribution to E2= -0.3485429657D-14 + Leave Link 801 at Thu Apr 4 22:13:01 2019, MaxMem= 13421772800 cpu: 7.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 3 LenV= 13421363660 + LASXX= 282662 LTotXX= 282662 LenRXX= 577530 + LTotAB= 294868 MaxLAS= 1034670 LenRXY= 0 + NonZer= 860192 LenScr= 1769472 LnRSAI= 1034670 + LnScr1= 2162688 LExtra= 0 Total= 5544360 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 3 LenV= 13421363660 + LASXX= 282662 LTotXX= 282662 LenRXX= 557230 + LTotAB= 274568 MaxLAS= 1034670 LenRXY= 0 + NonZer= 839892 LenScr= 1769472 LnRSAI= 1034670 + LnScr1= 2162688 LExtra= 0 Total= 5524060 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.3762751429D-02 E2= -0.1045413251D-01 + alpha-beta T2 = 0.4140965181D-01 E2= -0.1205128164D+00 + beta-beta T2 = 0.3762751429D-02 E2= -0.1045413251D-01 + ANorm= 0.1024175353D+01 + E2 = -0.1414210814D+00 EUMP2 = -0.39034142125705D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.38892721044D+02 E(PMP2)= -0.39034142126D+02 + Leave Link 804 at Thu Apr 4 22:13:02 2019, MaxMem= 13421772800 cpu: 13.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=11497003. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + MP4(R+Q)= 0.22941873D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.4020927D-02 conv= 1.00D-05. + RLE energy= -0.1383085778 + E3= -0.19759325D-01 EROMP3= -0.39053901451D+02 + E4(SDQ)= -0.32136599D-02 ROMP4(SDQ)= -0.39057115111D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.13823853 E(Corr)= -39.030959578 + NORM(A)= 0.10228688D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.5980345D-01 conv= 1.00D-05. + RLE energy= -0.1411480471 + DE(Corr)= -0.15756691 E(CORR)= -39.050287956 Delta=-1.93D-02 + NORM(A)= 0.10240749D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.4490463D-01 conv= 1.00D-05. + RLE energy= -0.1490258014 + DE(Corr)= -0.15832981 E(CORR)= -39.051050858 Delta=-7.63D-04 + NORM(A)= 0.10282404D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.0152305D-01 conv= 1.00D-05. + RLE energy= -0.1650918510 + DE(Corr)= -0.16070415 E(CORR)= -39.053425192 Delta=-2.37D-03 + NORM(A)= 0.10407707D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.1363923D-02 conv= 1.00D-05. + RLE energy= -0.1642472014 + DE(Corr)= -0.16598593 E(CORR)= -39.058706971 Delta=-5.28D-03 + NORM(A)= 0.10409503D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.4120737D-02 conv= 1.00D-05. + RLE energy= -0.1666342796 + DE(Corr)= -0.16581645 E(CORR)= -39.058537494 Delta= 1.69D-04 + NORM(A)= 0.10437397D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 2.4874913D-03 conv= 1.00D-05. + RLE energy= -0.1666254061 + DE(Corr)= -0.16662398 E(CORR)= -39.059345023 Delta=-8.08D-04 + NORM(A)= 0.10438009D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 8.6974413D-04 conv= 1.00D-05. + RLE energy= -0.1666171130 + DE(Corr)= -0.16662272 E(CORR)= -39.059343764 Delta= 1.26D-06 + NORM(A)= 0.10437864D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 3.0516416D-04 conv= 1.00D-05. + RLE energy= -0.1666172758 + DE(Corr)= -0.16661581 E(CORR)= -39.059336859 Delta= 6.90D-06 + NORM(A)= 0.10437974D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.2498612D-04 conv= 1.00D-05. + RLE energy= -0.1666188601 + DE(Corr)= -0.16661772 E(CORR)= -39.059338763 Delta=-1.90D-06 + NORM(A)= 0.10438007D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 3.0575848D-05 conv= 1.00D-05. + RLE energy= -0.1666190167 + DE(Corr)= -0.16661880 E(CORR)= -39.059339847 Delta=-1.08D-06 + NORM(A)= 0.10438013D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 1.1463629D-05 conv= 1.00D-05. + RLE energy= -0.1666189976 + DE(Corr)= -0.16661898 E(CORR)= -39.059340020 Delta=-1.73D-07 + NORM(A)= 0.10438014D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 9 NAA= 3 NBB= 3. + Norm of the A-vectors is 5.7337117D-06 conv= 1.00D-05. + RLE energy= -0.1666189368 + DE(Corr)= -0.16661895 E(CORR)= -39.059339993 Delta= 2.71D-08 + NORM(A)= 0.10438013D+01 + CI/CC converged in 13 iterations to DelEn= 2.71D-08 Conv= 1.00D-07 ErrA1= 5.73D-06 Conv= 1.00D-05 + Largest amplitude= 8.32D-02 + Time for triples= 3744.61 seconds. + T4(CCSD)= -0.52166408D-02 + T5(CCSD)= 0.91988167D-04 + CCSD(T)= -0.39064464646D+02 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 22:15:57 2019, MaxMem= 13421772800 cpu: 4036.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) + Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) + (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) + (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) + (A1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (A2) (B1) + (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (B2) + (B2) (A2) (A1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) + (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) + (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (B2) + (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -11.29697 -0.89164 -0.55835 -0.39985 + Alpha virt. eigenvalues -- 0.02448 0.02853 0.04755 0.09465 0.12175 + Alpha virt. eigenvalues -- 0.12920 0.14275 0.21858 0.24191 0.25815 + Alpha virt. eigenvalues -- 0.26708 0.28059 0.33840 0.35303 0.37293 + Alpha virt. eigenvalues -- 0.37827 0.39560 0.39935 0.41636 0.42819 + Alpha virt. eigenvalues -- 0.62532 0.63448 0.63705 0.70141 0.81695 + Alpha virt. eigenvalues -- 0.83248 0.84680 0.85042 0.93575 0.94755 + Alpha virt. eigenvalues -- 0.95903 0.98430 1.02402 1.03207 1.06546 + Alpha virt. eigenvalues -- 1.07911 1.10864 1.13212 1.16901 1.27372 + Alpha virt. eigenvalues -- 1.28615 1.29890 1.32935 1.43975 1.44670 + Alpha virt. eigenvalues -- 1.51975 1.53523 1.62073 1.69892 1.82745 + Alpha virt. eigenvalues -- 1.95997 1.96123 2.05688 2.16748 2.82402 + Alpha virt. eigenvalues -- 2.87262 2.92570 3.06568 3.22260 3.28218 + Alpha virt. eigenvalues -- 3.34122 3.40631 3.47637 3.52179 3.56667 + Alpha virt. eigenvalues -- 3.61564 3.64164 3.70281 3.73490 3.85738 + Alpha virt. eigenvalues -- 3.96841 4.00359 4.18873 4.19741 4.33596 + Alpha virt. eigenvalues -- 4.49707 4.55853 4.66808 4.84614 4.97965 + Alpha virt. eigenvalues -- 5.01691 5.14640 5.22153 5.30863 5.56935 + Alpha virt. eigenvalues -- 5.61647 6.50615 13.98867 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (B2)--O (A1)--O (B1)--V + Eigenvalues -- -11.29697 -0.89164 -0.55835 -0.39985 0.02448 + 1 1 C 1S 0.97916 -0.17448 0.00000 -0.08934 0.00000 + 2 2S -0.00879 0.44514 0.00000 0.24763 0.00000 + 3 3S 0.04061 0.10165 0.00000 0.06354 0.00000 + 4 4S 0.00701 0.32845 0.00000 0.32142 0.00000 + 5 5S 0.00057 0.01982 0.00000 0.04800 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.17688 + 7 6PY 0.00000 0.00000 0.24076 0.00000 0.00000 + 8 6PZ -0.00286 -0.07148 0.00000 0.27014 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.25984 + 10 7PY 0.00000 0.00000 0.31926 0.00000 0.00000 + 11 7PZ 0.00192 -0.11475 0.00000 0.35689 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.35048 + 13 8PY 0.00000 0.00000 0.25762 0.00000 0.00000 + 14 8PZ -0.00016 -0.05383 0.00000 0.25872 0.00000 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90 9D-1 0.00087 0.00043 0.00043 0.00000 + 91 9D+2 -0.00116 -0.00058 -0.00058 0.00000 + 92 9D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 C 6.244736 0.260987 0.260987 + 2 H 0.260987 0.322141 0.033517 + 3 H 0.260987 0.033517 0.322141 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 C 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C -0.766710 0.000000 + 2 H 0.383355 0.000000 + 3 H 0.383355 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 0.000000 + Electronic spatial extent (au): = 25.3400 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.8841 Tot= 1.8841 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -6.4587 YY= -7.2620 ZZ= -9.6005 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.3151 YY= 0.5117 ZZ= -1.8268 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -3.4533 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.7487 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.5425 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -6.3248 YYYY= -14.9101 ZZZZ= -18.6935 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -3.8104 XXZZ= -4.2044 YYZZ= -5.2341 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 5.989546625603D+00 E-N=-1.022921625352D+02 KE= 3.882123609594D+01 + Symmetry A1 KE= 3.687274552289D+01 + Symmetry A2 KE= 1.268409304331D-34 + Symmetry B1 KE= 8.805658657730D-33 + Symmetry B2 KE= 1.948490573051D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -11.296973 16.036021 + 2 (A1)--O -0.891638 1.254581 + 3 (B2)--O -0.558345 0.974245 + 4 (A1)--O -0.399849 1.145771 + 5 (B1)--V 0.024482 0.442073 + 6 (A1)--V 0.028531 0.061985 + 7 (B2)--V 0.047555 0.064088 + 8 (A1)--V 0.094654 0.136692 + 9 (B1)--V 0.121751 0.458852 + 10 (B2)--V 0.129202 0.145980 + 11 (A1)--V 0.142751 0.280511 + 12 (B2)--V 0.218577 0.403491 + 13 (A1)--V 0.241913 0.326386 + 14 (A1)--V 0.258147 0.371449 + 15 (A2)--V 0.267081 0.307378 + 16 (B1)--V 0.280594 0.373674 + 17 (B2)--V 0.338405 0.395166 + 18 (A1)--V 0.353029 0.453349 + 19 (B1)--V 0.372926 0.488091 + 20 (B2)--V 0.378273 0.394179 + 21 (A2)--V 0.395602 0.404579 + 22 (A1)--V 0.399346 0.607818 + 23 (A1)--V 0.416358 0.554770 + 24 (B2)--V 0.428193 0.771953 + 25 (B2)--V 0.625317 0.946022 + 26 (A1)--V 0.634484 0.969151 + 27 (B1)--V 0.637050 1.247666 + 28 (A1)--V 0.701409 1.345952 + 29 (B1)--V 0.816953 0.907804 + 30 (A1)--V 0.832483 0.987592 + 31 (B2)--V 0.846802 1.330061 + 32 (A2)--V 0.850423 1.015404 + 33 (B1)--V 0.935746 1.070559 + 34 (B2)--V 0.947553 1.075883 + 35 (A1)--V 0.959026 1.632057 + 36 (B2)--V 0.984297 1.150091 + 37 (A2)--V 1.024016 1.125708 + 38 (A1)--V 1.032069 1.157712 + 39 (B2)--V 1.065457 1.147340 + 40 (A1)--V 1.079113 1.164659 + 41 (B1)--V 1.108645 1.281344 + 42 (A1)--V 1.132120 1.295038 + 43 (A2)--V 1.169010 1.296001 + 44 (B1)--V 1.273717 1.388602 + 45 (A1)--V 1.286146 1.425504 + 46 (B2)--V 1.298904 1.355503 + 47 (A2)--V 1.329352 1.389726 + 48 (A1)--V 1.439751 1.557237 + 49 (B1)--V 1.446703 1.533444 + 50 (B2)--V 1.519745 1.625078 + 51 (A1)--V 1.535234 2.142774 + 52 (B2)--V 1.620727 1.957854 + 53 (B1)--V 1.698924 2.379687 + 54 (B2)--V 1.827447 2.401769 + 55 (B2)--V 1.959974 2.441919 + 56 (A2)--V 1.961225 2.159476 + 57 (A1)--V 2.056881 2.387721 + 58 (A1)--V 2.167479 3.595057 + 59 (B1)--V 2.824016 5.130580 + 60 (A1)--V 2.872622 4.119406 + 61 (B2)--V 2.925702 3.869255 + 62 (A1)--V 3.065680 5.567377 + 63 (A2)--V 3.222596 4.075028 + 64 (B1)--V 3.282176 4.114788 + 65 (A1)--V 3.341223 4.015714 + 66 (B1)--V 3.406310 3.848530 + 67 (B2)--V 3.476371 4.066317 + 68 (A1)--V 3.521794 4.518063 + 69 (B2)--V 3.566675 5.012386 + 70 (B1)--V 3.615639 4.500937 + 71 (A1)--V 3.641644 4.476445 + 72 (A2)--V 3.702806 4.358033 + 73 (B2)--V 3.734901 4.819199 + 74 (A1)--V 3.857385 4.595576 + 75 (A2)--V 3.968409 4.283995 + 76 (B2)--V 4.003588 5.464429 + 77 (A1)--V 4.188732 4.711684 + 78 (B2)--V 4.197408 4.570199 + 79 (B1)--V 4.335960 4.702396 + 80 (A1)--V 4.497074 5.016218 + 81 (B1)--V 4.558528 5.132555 + 82 (A2)--V 4.668079 5.114740 + 83 (B2)--V 4.846143 5.265722 + 84 (B2)--V 4.979647 5.598186 + 85 (B1)--V 5.016915 5.560631 + 86 (A2)--V 5.146402 5.791174 + 87 (A1)--V 5.221527 6.965625 + 88 (A1)--V 5.308626 6.461200 + 89 (B2)--V 5.569353 6.489153 + 90 (A1)--V 5.616473 6.446402 + 91 (B2)--V 6.506154 7.476384 + 92 (A1)--V 13.988672 32.849844 + Total kinetic energy from orbitals= 3.882123609594D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 22:15:57 2019, MaxMem= 13421772800 cpu: 6.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\C1H2\LOOS\04-Apr-2019 + \0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\C\H,1,1.1179292 + 1\H,1,1.11792921,2,99.85526193\\Version=ES64L-G09RevD.01\State=1-A1\HF + =-38.892721\MP2=-39.0341421\MP3=-39.0539015\PUHF=-38.892721\PMP2-0=-39 + .0341421\MP4SDQ=-39.0571151\CCSD=-39.05934\CCSD(T)=-39.0644646\RMSD=7. + 072e-09\PG=C02V [C2(C1),SGV(H2)]\\@ + + + I LOVE MANKIND - IT'S PEOPLE I CAN'T STAND. + -- LINUS OF PEANUTS + Job cpu time: 0 days 1 hours 8 minutes 23.9 seconds. + File lengths (MBytes): RWF= 89 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 22:15:57 2019. diff --git a/G09/Large_core/Molecules/avtz/CH2_3B1.out b/G09/Large_core/Molecules/avtz/CH2_3B1.out new file mode 100644 index 0000000..442238b --- /dev/null +++ b/G09/Large_core/Molecules/avtz/CH2_3B1.out @@ -0,0 +1,5598 @@ + Entering Gaussian System, Link 0=g09 + Input=CH2_3B1.inp + Output=CH2_3B1.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-118356.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 118357. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 22:15:57 2019, MaxMem= 13421772800 cpu: 2.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + C + H 1 RCH + H 1 RCH 2 HCH + Variables: + RCH 1.08097 + HCH 133.83742 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 12 1 1 + AtmWgt= 12.0000000 1.0078250 1.0078250 + NucSpn= 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 + AtZNuc= 6.0000000 1.0000000 1.0000000 + Leave Link 101 at Thu Apr 4 22:15:57 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.080973 + 3 1 0 0.779715 0.000000 -0.748698 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 C 0.000000 + 2 H 1.080973 0.000000 + 3 H 1.080973 1.988882 0.000000 + Stoichiometry CH2(3) + Framework group C2V[C2(C),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.105945 + 2 1 0 0.000000 0.994441 -0.317836 + 3 1 0 0.000000 -0.994441 -0.317836 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1630.6118313 253.5385344 219.4214121 + Leave Link 202 at Thu Apr 4 22:15:57 2019, MaxMem= 13421772800 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 52 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.200207624013 + 0.8236000000D+04 0.5419783203D-03 + 0.1235000000D+04 0.4192873817D-02 + 0.2808000000D+03 0.2152216205D-01 + 0.7927000000D+02 0.8353432195D-01 + 0.2559000000D+02 0.2395828457D+00 + 0.8997000000D+01 0.4428528419D+00 + 0.3319000000D+01 0.3517995618D+00 + Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.200207624013 + 0.2808000000D+03 -0.5949224937D-04 + 0.7927000000D+02 -0.1148158310D-02 + 0.2559000000D+02 -0.1001913745D-01 + 0.8997000000D+01 -0.6121949230D-01 + 0.3319000000D+01 -0.1732698541D+00 + 0.3643000000D+00 0.1072915192D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.200207624013 + 0.9059000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.200207624013 + 0.1285000000D+00 0.1000000000D+01 + Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.200207624013 + 0.4402000000D-01 0.1000000000D+01 + Atom C1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.200207624013 + 0.1871000000D+02 0.3942638716D-01 + 0.4133000000D+01 0.2440889849D+00 + 0.1200000000D+01 0.8154920089D+00 + Atom C1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.200207624013 + 0.3827000000D+00 0.1000000000D+01 + Atom C1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.200207624013 + 0.1209000000D+00 0.1000000000D+01 + Atom C1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.200207624013 + 0.3569000000D-01 0.1000000000D+01 + Atom C1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.200207624013 + 0.1097000000D+01 0.1000000000D+01 + Atom C1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.200207624013 + 0.3180000000D+00 0.1000000000D+01 + Atom C1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.200207624013 + 0.1000000000D+00 0.1000000000D+01 + Atom C1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.200207624013 + 0.7610000000D+00 0.1000000000D+01 + Atom C1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.200207624013 + 0.2680000000D+00 0.1000000000D+01 + Atom H2 Shell 15 S 3 bf 47 - 47 0.000000000000 1.879221228374 -0.600622872038 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H2 Shell 16 S 1 bf 48 - 48 0.000000000000 1.879221228374 -0.600622872038 + 0.3258000000D+00 0.1000000000D+01 + Atom H2 Shell 17 S 1 bf 49 - 49 0.000000000000 1.879221228374 -0.600622872038 + 0.1027000000D+00 0.1000000000D+01 + Atom H2 Shell 18 S 1 bf 50 - 50 0.000000000000 1.879221228374 -0.600622872038 + 0.2526000000D-01 0.1000000000D+01 + Atom H2 Shell 19 P 1 bf 51 - 53 0.000000000000 1.879221228374 -0.600622872038 + 0.1407000000D+01 0.1000000000D+01 + Atom H2 Shell 20 P 1 bf 54 - 56 0.000000000000 1.879221228374 -0.600622872038 + 0.3880000000D+00 0.1000000000D+01 + Atom H2 Shell 21 P 1 bf 57 - 59 0.000000000000 1.879221228374 -0.600622872038 + 0.1020000000D+00 0.1000000000D+01 + Atom H2 Shell 22 D 1 bf 60 - 64 0.000000000000 1.879221228374 -0.600622872038 + 0.1057000000D+01 0.1000000000D+01 + Atom H2 Shell 23 D 1 bf 65 - 69 0.000000000000 1.879221228374 -0.600622872038 + 0.2470000000D+00 0.1000000000D+01 + Atom H3 Shell 24 S 3 bf 70 - 70 0.000000000000 -1.879221228374 -0.600622872038 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H3 Shell 25 S 1 bf 71 - 71 0.000000000000 -1.879221228374 -0.600622872038 + 0.3258000000D+00 0.1000000000D+01 + Atom H3 Shell 26 S 1 bf 72 - 72 0.000000000000 -1.879221228374 -0.600622872038 + 0.1027000000D+00 0.1000000000D+01 + Atom H3 Shell 27 S 1 bf 73 - 73 0.000000000000 -1.879221228374 -0.600622872038 + 0.2526000000D-01 0.1000000000D+01 + Atom H3 Shell 28 P 1 bf 74 - 76 0.000000000000 -1.879221228374 -0.600622872038 + 0.1407000000D+01 0.1000000000D+01 + Atom H3 Shell 29 P 1 bf 77 - 79 0.000000000000 -1.879221228374 -0.600622872038 + 0.3880000000D+00 0.1000000000D+01 + Atom H3 Shell 30 P 1 bf 80 - 82 0.000000000000 -1.879221228374 -0.600622872038 + 0.1020000000D+00 0.1000000000D+01 + Atom H3 Shell 31 D 1 bf 83 - 87 0.000000000000 -1.879221228374 -0.600622872038 + 0.1057000000D+01 0.1000000000D+01 + Atom H3 Shell 32 D 1 bf 88 - 92 0.000000000000 -1.879221228374 -0.600622872038 + 0.2470000000D+00 0.1000000000D+01 + There are 42 symmetry adapted cartesian basis functions of A1 symmetry. + There are 12 symmetry adapted cartesian basis functions of A2 symmetry. + There are 20 symmetry adapted cartesian basis functions of B1 symmetry. + There are 31 symmetry adapted cartesian basis functions of B2 symmetry. + There are 35 symmetry adapted basis functions of A1 symmetry. + There are 12 symmetry adapted basis functions of A2 symmetry. + There are 18 symmetry adapted basis functions of B1 symmetry. + There are 27 symmetry adapted basis functions of B2 symmetry. + 92 basis functions, 126 primitive gaussians, 105 cartesian basis functions + 5 alpha electrons 3 beta electrons + nuclear repulsion energy 6.1405196942 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 22:15:57 2019, MaxMem= 13421772800 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 92 RedAO= T EigKep= 1.50D-04 NBF= 35 12 18 27 + NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 35 12 18 27 + Leave Link 302 at Thu Apr 4 22:15:58 2019, MaxMem= 13421772800 cpu: 4.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 22:15:58 2019, MaxMem= 13421772800 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.53D-02 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -38.8884731054380 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (A1) + (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) + (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) + (A1) (B2) (A2) (B2) (B1) (A1) (A2) (A1) (B1) (A1) + (B2) (A2) (A1) (B2) (A1) (B1) (B1) (B2) (B2) (A1) + (A2) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) + (A1) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) + (A2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) + (B2) (B1) (A1) (A1) (B2) (B2) (A1) + The electronic state of the initial guess is 3-B1. + Leave Link 401 at Thu Apr 4 22:15:58 2019, MaxMem= 13421772800 cpu: 5.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11550618. + IVT= 55105 IEndB= 55105 NGot= 13421772800 MDV= 13417043456 + LenX= 13417043456 LenY= 13417031990 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -38.8998837480746 + DIIS: error= 2.90D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -38.8998837480746 IErMin= 1 ErrMin= 2.90D-02 + ErrMax= 2.90D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.32D-02 BMatP= 7.32D-02 + IDIUse=3 WtCom= 7.10D-01 WtEn= 2.90D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.120 Goal= None Shift= 0.000 + GapD= 0.120 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=2.27D-03 MaxDP=5.13D-02 OVMax= 9.18D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -38.9143485368828 Delta-E= -0.014464788808 Rises=F Damp=T + DIIS: error= 1.35D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -38.9143485368828 IErMin= 2 ErrMin= 1.35D-02 + ErrMax= 1.35D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-02 BMatP= 7.32D-02 + IDIUse=3 WtCom= 8.65D-01 WtEn= 1.35D-01 + Coeff-Com: -0.677D+00 0.168D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.585D+00 0.159D+01 + Gap= 0.118 Goal= None Shift= 0.000 + RMSDP=1.72D-03 MaxDP=6.67D-02 DE=-1.45D-02 OVMax= 1.63D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -38.9259124858322 Delta-E= -0.011563948949 Rises=F Damp=F + DIIS: error= 1.41D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -38.9259124858322 IErMin= 2 ErrMin= 1.35D-02 + ErrMax= 1.41D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-03 BMatP= 1.73D-02 + IDIUse=3 WtCom= 8.59D-01 WtEn= 1.41D-01 + Coeff-Com: -0.370D+00 0.694D+00 0.675D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.318D+00 0.597D+00 0.721D+00 + Gap= 0.102 Goal= None Shift= 0.000 + RMSDP=2.02D-03 MaxDP=7.61D-02 DE=-1.16D-02 OVMax= 1.22D-01 + + Cycle 4 Pass 1 IDiag 1: + E= -38.9315971051283 Delta-E= -0.005684619296 Rises=F Damp=F + DIIS: error= 2.95D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -38.9315971051283 IErMin= 4 ErrMin= 2.95D-03 + ErrMax= 2.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-04 BMatP= 2.99D-03 + IDIUse=3 WtCom= 9.71D-01 WtEn= 2.95D-02 + Coeff-Com: -0.144D+00 0.249D+00 0.328D+00 0.566D+00 + Coeff-En: 0.000D+00 0.000D+00 0.185D+00 0.815D+00 + Coeff: -0.139D+00 0.242D+00 0.324D+00 0.573D+00 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.93D-03 MaxDP=6.14D-02 DE=-5.68D-03 OVMax= 4.04D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -38.9322967246034 Delta-E= -0.000699619475 Rises=F Damp=F + DIIS: error= 1.37D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -38.9322967246034 IErMin= 5 ErrMin= 1.37D-03 + ErrMax= 1.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-05 BMatP= 3.43D-04 + IDIUse=3 WtCom= 9.86D-01 WtEn= 1.37D-02 + Coeff-Com: -0.169D-01 0.249D-01-0.377D-02 0.116D+00 0.880D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.172D+00 0.828D+00 + Coeff: -0.167D-01 0.246D-01-0.372D-02 0.117D+00 0.879D+00 + Gap= 0.104 Goal= None Shift= 0.000 + RMSDP=1.65D-03 MaxDP=5.35D-02 DE=-7.00D-04 OVMax= 2.68D-02 + + Cycle 6 Pass 1 IDiag 1: + E= -38.9323468093565 Delta-E= -0.000050084753 Rises=F Damp=F + DIIS: error= 9.47D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -38.9323468093565 IErMin= 6 ErrMin= 9.47D-04 + ErrMax= 9.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-05 BMatP= 4.80D-05 + IDIUse=3 WtCom= 9.91D-01 WtEn= 9.47D-03 + Coeff-Com: 0.286D-01-0.520D-01-0.108D+00-0.149D+00 0.614D+00 0.666D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.423D+00 0.577D+00 + Coeff: 0.283D-01-0.515D-01-0.107D+00-0.148D+00 0.612D+00 0.665D+00 + Gap= 0.103 Goal= None Shift= 0.000 + RMSDP=1.15D-03 MaxDP=3.75D-02 DE=-5.01D-05 OVMax= 1.64D-02 + + Cycle 7 Pass 1 IDiag 1: + E= -38.9324391199038 Delta-E= -0.000092310547 Rises=F Damp=F + DIIS: error= 2.10D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -38.9324391199038 IErMin= 7 ErrMin= 2.10D-04 + ErrMax= 2.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-06 BMatP= 3.60D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.10D-03 + Coeff-Com: 0.860D-02-0.159D-01-0.125D-01-0.372D-01 0.404D-01 0.189D+00 + Coeff-Com: 0.828D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.157D+00 + Coeff-En: 0.843D+00 + Coeff: 0.858D-02-0.159D-01-0.125D-01-0.371D-01 0.403D-01 0.189D+00 + Coeff: 0.828D+00 + Gap= 0.104 Goal= None Shift= 0.000 + RMSDP=1.96D-04 MaxDP=7.43D-03 DE=-9.23D-05 OVMax= 3.62D-03 + + Cycle 8 Pass 1 IDiag 1: + E= -38.9324431603171 Delta-E= -0.000004040413 Rises=F Damp=F + DIIS: error= 9.53D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -38.9324431603171 IErMin= 8 ErrMin= 9.53D-05 + ErrMax= 9.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-07 BMatP= 2.08D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.121D-02-0.262D-02 0.683D-02 0.373D-02-0.360D-01 0.488D-02 + Coeff-Com: 0.278D+00 0.744D+00 + Coeff: 0.121D-02-0.262D-02 0.683D-02 0.373D-02-0.360D-01 0.488D-02 + Coeff: 0.278D+00 0.744D+00 + Gap= 0.104 Goal= None Shift= 0.000 + RMSDP=3.60D-05 MaxDP=1.19D-03 DE=-4.04D-06 OVMax= 1.11D-03 + + Cycle 9 Pass 1 IDiag 1: + E= -38.9324437786172 Delta-E= -0.000000618300 Rises=F Damp=F + DIIS: error= 2.82D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -38.9324437786172 IErMin= 9 ErrMin= 2.82D-05 + ErrMax= 2.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-08 BMatP= 2.81D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.508D-03-0.105D-02 0.509D-03 0.284D-02-0.302D-02-0.151D-01 + Coeff-Com: -0.486D-01 0.202D+00 0.861D+00 + Coeff: 0.508D-03-0.105D-02 0.509D-03 0.284D-02-0.302D-02-0.151D-01 + Coeff: -0.486D-01 0.202D+00 0.861D+00 + Gap= 0.104 Goal= None Shift= 0.000 + RMSDP=8.70D-06 MaxDP=2.16D-04 DE=-6.18D-07 OVMax= 3.47D-04 + + Cycle 10 Pass 1 IDiag 1: + E= -38.9324438547360 Delta-E= -0.000000076119 Rises=F Damp=F + DIIS: error= 7.51D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -38.9324438547360 IErMin=10 ErrMin= 7.51D-06 + ErrMax= 7.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-09 BMatP= 3.11D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.551D-03-0.997D-03-0.154D-02-0.559D-03 0.616D-02 0.204D-03 + Coeff-Com: -0.282D-01-0.342D-01 0.127D+00 0.932D+00 + Coeff: 0.551D-03-0.997D-03-0.154D-02-0.559D-03 0.616D-02 0.204D-03 + Coeff: -0.282D-01-0.342D-01 0.127D+00 0.932D+00 + Gap= 0.104 Goal= None Shift= 0.000 + RMSDP=3.48D-06 MaxDP=9.41D-05 DE=-7.61D-08 OVMax= 7.25D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -38.9324438585837 Delta-E= -0.000000003848 Rises=F Damp=F + DIIS: error= 4.18D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -38.9324438585837 IErMin=11 ErrMin= 4.18D-06 + ErrMax= 4.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-10 BMatP= 2.12D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.189D-03-0.343D-03-0.316D-03 0.217D-04 0.190D-02 0.120D-02 + Coeff-Com: -0.107D-02-0.237D-01-0.585D-01 0.131D+00 0.950D+00 + Coeff: 0.189D-03-0.343D-03-0.316D-03 0.217D-04 0.190D-02 0.120D-02 + Coeff: -0.107D-02-0.237D-01-0.585D-01 0.131D+00 0.950D+00 + Gap= 0.104 Goal= None Shift= 0.000 + RMSDP=1.15D-06 MaxDP=4.05D-05 DE=-3.85D-09 OVMax= 2.26D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -38.9324438591334 Delta-E= -0.000000000550 Rises=F Damp=F + DIIS: error= 1.73D-06 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -38.9324438591334 IErMin=12 ErrMin= 1.73D-06 + ErrMax= 1.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-11 BMatP= 3.91D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.307D-04-0.594D-04 0.370D-04 0.990D-04 0.293D-03 0.306D-03 + Coeff-Com: 0.136D-02-0.393D-02-0.242D-01-0.378D-01 0.148D+00 0.916D+00 + Coeff: 0.307D-04-0.594D-04 0.370D-04 0.990D-04 0.293D-03 0.306D-03 + Coeff: 0.136D-02-0.393D-02-0.242D-01-0.378D-01 0.148D+00 0.916D+00 + Gap= 0.104 Goal= None Shift= 0.000 + RMSDP=4.84D-07 MaxDP=1.41D-05 DE=-5.50D-10 OVMax= 7.48D-06 + + Cycle 13 Pass 1 IDiag 1: + E= -38.9324438592000 Delta-E= -0.000000000067 Rises=F Damp=F + DIIS: error= 3.25D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -38.9324438592000 IErMin=13 ErrMin= 3.25D-07 + ErrMax= 3.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-12 BMatP= 4.05D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.173D-05-0.444D-05 0.134D-04 0.633D-05 0.397D-04 0.660D-04 + Coeff-Com: 0.291D-03 0.443D-03-0.131D-02-0.139D-01-0.440D-01 0.170D+00 + Coeff-Com: 0.889D+00 + Coeff: 0.173D-05-0.444D-05 0.134D-04 0.633D-05 0.397D-04 0.660D-04 + Coeff: 0.291D-03 0.443D-03-0.131D-02-0.139D-01-0.440D-01 0.170D+00 + Coeff: 0.889D+00 + Gap= 0.104 Goal= None Shift= 0.000 + RMSDP=2.86D-07 MaxDP=1.05D-05 DE=-6.66D-11 OVMax= 2.52D-06 + + Cycle 14 Pass 1 IDiag 1: + E= -38.9324438592036 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 5.77D-08 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -38.9324438592036 IErMin=14 ErrMin= 5.77D-08 + ErrMax= 5.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-13 BMatP= 1.78D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.181D-06-0.329D-06-0.884D-05-0.149D-04 0.266D-06-0.109D-05 + Coeff-Com: -0.590D-04 0.411D-03 0.208D-02 0.148D-02-0.257D-01-0.664D-01 + Coeff-Com: 0.214D+00 0.874D+00 + Coeff: 0.181D-06-0.329D-06-0.884D-05-0.149D-04 0.266D-06-0.109D-05 + Coeff: -0.590D-04 0.411D-03 0.208D-02 0.148D-02-0.257D-01-0.664D-01 + Coeff: 0.214D+00 0.874D+00 + Gap= 0.104 Goal= None Shift= 0.000 + RMSDP=9.97D-08 MaxDP=3.95D-06 DE=-3.61D-12 OVMax= 7.39D-07 + + Cycle 15 Pass 1 IDiag 1: + E= -38.9324438592039 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.37D-08 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -38.9324438592039 IErMin=15 ErrMin= 1.37D-08 + ErrMax= 1.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.95D-15 BMatP= 1.39D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.170D-05-0.302D-05-0.420D-05 0.218D-06 0.781D-05 0.160D-05 + Coeff-Com: -0.345D-04-0.775D-04 0.891D-04 0.146D-02 0.325D-02-0.838D-02 + Coeff-Com: -0.357D-01 0.864D-01 0.953D+00 + Coeff: 0.170D-05-0.302D-05-0.420D-05 0.218D-06 0.781D-05 0.160D-05 + Coeff: -0.345D-04-0.775D-04 0.891D-04 0.146D-02 0.325D-02-0.838D-02 + Coeff: -0.357D-01 0.864D-01 0.953D+00 + Gap= 0.104 Goal= None Shift= 0.000 + RMSDP=1.49D-08 MaxDP=6.11D-07 DE=-3.20D-13 OVMax= 1.74D-07 + + Cycle 16 Pass 1 IDiag 1: + E= -38.9324438592040 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.33D-08 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -38.9324438592040 IErMin=16 ErrMin= 1.33D-08 + ErrMax= 1.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-15 BMatP= 7.95D-15 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.56D-15 + Inversion failed. Reducing to 15 matrices. + Coeff-Com: -0.524D-08 0.689D-06 0.163D-05 0.645D-06-0.734D-07-0.207D-05 + Coeff-Com: -0.183D-04-0.395D-04 0.172D-04 0.809D-03 0.318D-03-0.206D-01 + Coeff-Com: -0.420D-01 0.121D+00 0.940D+00 + Coeff: -0.524D-08 0.689D-06 0.163D-05 0.645D-06-0.734D-07-0.207D-05 + Coeff: -0.183D-04-0.395D-04 0.172D-04 0.809D-03 0.318D-03-0.206D-01 + Coeff: -0.420D-01 0.121D+00 0.940D+00 + Gap= 0.104 Goal= None Shift= 0.000 + RMSDP=2.05D-09 MaxDP=6.18D-08 DE=-8.53D-14 OVMax= 7.89D-08 + + SCF Done: E(ROHF) = -38.9324438592 A.U. after 16 cycles + NFock= 16 Conv=0.20D-08 -V/T= 2.0014 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 3.887878023580D+01 PE=-1.027521330570D+02 EE= 1.880038926780D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Thu Apr 4 22:15:59 2019, MaxMem= 13421772800 cpu: 27.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 2.53D-02 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.82D-04 + Largest core mixing into a valence orbital is 2.13D-05 + Largest valence mixing into a core orbital is 2.29D-04 + Largest core mixing into a valence orbital is 5.23D-05 + Range of M.O.s used for correlation: 2 92 + NBasis= 92 NAE= 5 NBE= 3 NFC= 1 NFV= 0 + NROrb= 91 NOA= 4 NOB= 2 NVA= 87 NVB= 89 + + **** Warning!!: The largest alpha MO coefficient is 0.30276677D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.22977712D+02 + + Singles contribution to E2= -0.2972666842D-02 + Leave Link 801 at Thu Apr 4 22:16:00 2019, MaxMem= 13421772800 cpu: 7.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 13421362998 + LASXX= 368428 LTotXX= 368428 LenRXX= 752096 + LTotAB= 383668 MaxLAS= 1379560 LenRXY= 0 + NonZer= 1120524 LenScr= 2162688 LnRSAI= 1379560 + LnScr1= 2621440 LExtra= 0 Total= 6915784 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 2 LenV= 13421362998 + LASXX= 189610 LTotXX= 189610 LenRXX= 369940 + LTotAB= 180330 MaxLAS= 689780 LenRXY= 0 + NonZer= 559550 LenScr= 1441792 LnRSAI= 689780 + LnScr1= 1441792 LExtra= 0 Total= 3943304 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.8441876255D-02 E2= -0.2444199071D-01 + alpha-beta T2 = 0.2915653365D-01 E2= -0.9529439263D-01 + beta-beta T2 = 0.7633770468D-03 E2= -0.2293777943D-02 + ANorm= 0.1020011111D+01 + E2 = -0.1250028281D+00 EUMP2 = -0.39057446687330D+02 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.38932443859D+02 E(PMP2)= -0.39057446687D+02 + Leave Link 804 at Thu Apr 4 22:16:00 2019, MaxMem= 13421772800 cpu: 11.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=11497003. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + MP4(R+Q)= 0.18889358D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.8368458D-02 conv= 1.00D-05. + RLE energy= -0.1226070586 + E3= -0.16450329D-01 EROMP3= -0.39073897017D+02 + E4(SDQ)= -0.19137017D-02 ROMP4(SDQ)= -0.39075810718D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.12255725 E(Corr)= -39.055001107 + NORM(A)= 0.10190609D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.2561544D-01 conv= 1.00D-05. + RLE energy= -0.1249735027 + DE(Corr)= -0.13868778 E(CORR)= -39.071131639 Delta=-1.61D-02 + NORM(A)= 0.10199516D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.1236395D-01 conv= 1.00D-05. + RLE energy= -0.1342867873 + DE(Corr)= -0.13920903 E(CORR)= -39.071652885 Delta=-5.21D-04 + NORM(A)= 0.10241097D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 5.8165779D-02 conv= 1.00D-05. + RLE energy= -0.1460525462 + DE(Corr)= -0.14144774 E(CORR)= -39.073891597 Delta=-2.24D-03 + NORM(A)= 0.10309455D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.3617881D-02 conv= 1.00D-05. + RLE energy= -0.1459614633 + DE(Corr)= -0.14439944 E(CORR)= -39.076843304 Delta=-2.95D-03 + NORM(A)= 0.10310152D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.2204679D-02 conv= 1.00D-05. + RLE energy= -0.1438956496 + DE(Corr)= -0.14439771 E(CORR)= -39.076841567 Delta= 1.74D-06 + NORM(A)= 0.10297499D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 4.3725118D-04 conv= 1.00D-05. + RLE energy= -0.1439171724 + DE(Corr)= -0.14390644 E(CORR)= -39.076350297 Delta= 4.91D-04 + NORM(A)= 0.10297683D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.4615865D-04 conv= 1.00D-05. + RLE energy= -0.1439116061 + DE(Corr)= -0.14391240 E(CORR)= -39.076356258 Delta=-5.96D-06 + NORM(A)= 0.10297639D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 5.1050298D-05 conv= 1.00D-05. + RLE energy= -0.1439109779 + DE(Corr)= -0.14391105 E(CORR)= -39.076354908 Delta= 1.35D-06 + NORM(A)= 0.10297634D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 2.3139595D-05 conv= 1.00D-05. + RLE energy= -0.1439109138 + DE(Corr)= -0.14391094 E(CORR)= -39.076354799 Delta= 1.10D-07 + NORM(A)= 0.10297631D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 7.8127222D-06 conv= 1.00D-05. + RLE energy= -0.1439109590 + DE(Corr)= -0.14391089 E(CORR)= -39.076354754 Delta= 4.49D-08 + NORM(A)= 0.10297633D+01 + CI/CC converged in 11 iterations to DelEn= 4.49D-08 Conv= 1.00D-07 ErrA1= 7.81D-06 Conv= 1.00D-05 + Largest amplitude= 2.20D-02 + Time for triples= 4584.18 seconds. + T4(CCSD)= -0.37312489D-02 + T5(CCSD)= 0.40444621D-04 + CCSD(T)= -0.39080045558D+02 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 22:19:30 2019, MaxMem= 13421772800 cpu: 4846.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (A1) + (B1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (A1) + (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) + (A1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B1) (A1) + (B2) (A2) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (B2) + (A2) (B2) (A1) (B2) (B1) (A1) (A1) (A2) (B1) (A1) + (B2) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) + (A2) (A1) (B2) (B1) (A1) (B1) (A2) (A1) (B2) (A2) + (B2) (B1) (A1) (A1) (B2) (B2) (A1) + The electronic state is 3-B1. + Alpha occ. eigenvalues -- -11.26808 -0.94154 -0.62540 -0.44820 -0.40204 + Alpha virt. eigenvalues -- 0.03055 0.04510 0.08895 0.09434 0.13724 + Alpha virt. eigenvalues -- 0.14021 0.19939 0.22649 0.25845 0.28399 + Alpha virt. eigenvalues -- 0.28851 0.33501 0.33510 0.34186 0.37206 + Alpha virt. eigenvalues -- 0.39590 0.40929 0.41686 0.43346 0.53899 + Alpha virt. eigenvalues -- 0.57878 0.69686 0.73635 0.79577 0.84550 + Alpha virt. eigenvalues -- 0.87814 0.88323 0.91653 0.94253 0.95708 + Alpha virt. eigenvalues -- 0.97821 0.99158 1.01713 1.02955 1.07117 + Alpha virt. eigenvalues -- 1.07332 1.09359 1.09845 1.25248 1.25617 + Alpha virt. eigenvalues -- 1.36740 1.38624 1.44122 1.44704 1.53811 + Alpha virt. eigenvalues -- 1.54945 1.63019 1.63579 1.92372 1.92458 + Alpha virt. eigenvalues -- 2.05259 2.09370 2.25200 2.85979 2.86360 + Alpha virt. eigenvalues -- 2.95273 2.96805 3.20488 3.34333 3.40041 + Alpha virt. eigenvalues -- 3.42105 3.42786 3.42984 3.51124 3.55876 + Alpha virt. eigenvalues -- 3.56818 3.61108 3.76471 3.83211 4.00963 + Alpha virt. eigenvalues -- 4.19997 4.22277 4.23760 4.24105 4.62077 + Alpha virt. eigenvalues -- 4.64668 4.71153 4.90992 4.92278 5.22328 + Alpha virt. eigenvalues -- 5.26502 5.30117 5.66281 5.89002 6.05395 + Alpha virt. eigenvalues -- 6.35522 14.79018 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O + Eigenvalues -- -11.26808 -0.94154 -0.62540 -0.44820 -0.40204 + 1 1 C 1S 0.97900 -0.17327 0.00000 -0.08083 0.00000 + 2 2S -0.00815 0.43628 0.00000 0.22966 0.00000 + 3 3S 0.04118 0.09537 0.00000 0.05877 0.00000 + 4 4S 0.01777 0.36428 0.00000 0.23342 0.00000 + 5 5S 0.00318 0.02345 0.00000 0.02991 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.32826 + 7 6PY 0.00000 0.00000 0.24101 0.00000 0.00000 + 8 6PZ -0.00034 -0.06924 0.00000 0.29745 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.46776 + 10 7PY 0.00000 0.00000 0.31634 0.00000 0.00000 + 11 7PZ -0.00184 -0.10114 0.00000 0.42761 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.34494 + 13 8PY 0.00000 0.00000 0.24235 0.00000 0.00000 + 14 8PZ -0.00235 -0.06682 0.00000 0.28759 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.02634 + 16 9PY 0.00000 0.00000 0.01094 0.00000 0.00000 + 17 9PZ -0.00023 -0.00167 0.00000 0.01516 0.00000 + 18 10D 0 -0.00028 -0.00489 0.00000 0.00803 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00387 + 20 10D-1 0.00000 0.00000 -0.01576 0.00000 0.00000 + 21 10D+2 -0.00067 -0.01427 0.00000 0.01166 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00007 -0.01665 0.00000 0.01946 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.01068 + 25 11D-1 0.00000 0.00000 -0.03724 0.00000 0.00000 + 26 11D+2 -0.00072 -0.03847 0.00000 0.02663 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 -0.00048 -0.00438 0.00000 -0.00874 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00043 + 30 12D-1 0.00000 0.00000 -0.02470 0.00000 0.00000 + 31 12D+2 -0.00092 -0.00865 0.00000 -0.00151 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00033 0.00285 0.00000 0.00069 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00050 + 35 13F-1 0.00000 0.00000 -0.00081 0.00000 0.00000 + 36 13F+2 0.00049 0.00446 0.00000 0.00094 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00177 + 39 13F-3 0.00000 0.00000 -0.00355 0.00000 0.00000 + 40 14F 0 -0.00010 0.00603 0.00000 0.00226 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00123 + 42 14F-1 0.00000 0.00000 0.00090 0.00000 0.00000 + 43 14F+2 -0.00007 0.00764 0.00000 0.00278 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00473 + 46 14F-3 0.00000 0.00000 -0.00594 0.00000 0.00000 + 47 2 H 1S 0.00029 0.11410 0.14838 -0.04938 0.00000 + 48 2S -0.00214 0.09961 0.18190 -0.07965 0.00000 + 49 3S -0.00779 -0.03761 -0.06271 -0.05798 0.00000 + 50 4S -0.00048 -0.00325 -0.00775 -0.00234 0.00000 + 51 5PX 0.00000 0.00000 0.00000 0.00000 0.00811 + 52 5PY 0.00024 -0.01060 -0.01130 0.00471 0.00000 + 53 5PZ -0.00010 0.00358 0.00624 0.00470 0.00000 + 54 6PX 0.00000 0.00000 0.00000 0.00000 0.02735 + 55 6PY 0.00128 0.00313 0.00317 -0.00107 0.00000 + 56 6PZ -0.00034 -0.00696 0.00492 0.02188 0.00000 + 57 7PX 0.00000 0.00000 0.00000 0.00000 0.00647 + 58 7PY 0.00183 0.01816 0.03113 -0.01178 0.00000 + 59 7PZ -0.00111 -0.00995 -0.00801 -0.00578 0.00000 + 60 8D 0 0.00016 -0.00057 -0.00034 0.00185 0.00000 + 61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00143 + 62 8D-1 0.00019 -0.00053 -0.00240 -0.00224 0.00000 + 63 8D+2 0.00028 -0.00150 -0.00172 0.00109 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00366 + 65 9D 0 0.00008 0.00050 0.00172 0.00055 0.00000 + 66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00232 + 67 9D-1 0.00006 0.00441 -0.00003 -0.00387 0.00000 + 68 9D+2 0.00027 0.00148 0.00274 -0.00255 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00312 + 70 3 H 1S 0.00029 0.11410 -0.14838 -0.04938 0.00000 + 71 2S -0.00214 0.09961 -0.18190 -0.07965 0.00000 + 72 3S -0.00779 -0.03761 0.06271 -0.05798 0.00000 + 73 4S -0.00048 -0.00325 0.00775 -0.00234 0.00000 + 74 5PX 0.00000 0.00000 0.00000 0.00000 0.00811 + 75 5PY -0.00024 0.01060 -0.01130 -0.00471 0.00000 + 76 5PZ -0.00010 0.00358 -0.00624 0.00470 0.00000 + 77 6PX 0.00000 0.00000 0.00000 0.00000 0.02735 + 78 6PY -0.00128 -0.00313 0.00317 0.00107 0.00000 + 79 6PZ -0.00034 -0.00696 -0.00492 0.02188 0.00000 + 80 7PX 0.00000 0.00000 0.00000 0.00000 0.00647 + 81 7PY -0.00183 -0.01816 0.03113 0.01178 0.00000 + 82 7PZ -0.00111 -0.00995 0.00801 -0.00578 0.00000 + 83 8D 0 0.00016 -0.00057 0.00034 0.00185 0.00000 + 84 8D+1 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-0.00151 0.00000 + 56 6PZ 0.00875 0.00869 0.00006 0.00863 + 57 7PX 0.00364 0.00364 0.00000 0.00364 + 58 7PY 0.00250 0.00185 0.00065 0.00120 + 59 7PZ -0.00548 -0.00429 -0.00119 -0.00310 + 60 8D 0 0.00023 0.00021 0.00002 0.00019 + 61 8D+1 0.00012 0.00012 0.00000 0.00012 + 62 8D-1 0.00070 0.00049 0.00021 0.00029 + 63 8D+2 0.00039 0.00022 0.00016 0.00006 + 64 8D-2 0.00072 0.00072 0.00000 0.00072 + 65 9D 0 0.00054 0.00033 0.00021 0.00013 + 66 9D+1 0.00050 0.00050 0.00000 0.00050 + 67 9D-1 0.00116 0.00148 -0.00032 0.00180 + 68 9D+2 0.00043 0.00018 0.00025 -0.00006 + 69 9D-2 0.00159 0.00159 0.00000 0.00159 + 70 3 H 1S 0.25854 0.13284 0.12571 0.00713 + 71 2S 0.36122 0.18467 0.17655 0.00812 + 72 3S -0.09818 -0.05014 -0.04804 -0.00209 + 73 4S -0.00412 -0.00216 -0.00197 -0.00019 + 74 5PX 0.00138 0.00138 0.00000 0.00138 + 75 5PY 0.00638 0.00329 0.00309 0.00020 + 76 5PZ 0.00196 0.00127 0.00069 0.00057 + 77 6PX 0.01271 0.01271 0.00000 0.01271 + 78 6PY -0.00301 -0.00151 -0.00151 0.00000 + 79 6PZ 0.00875 0.00869 0.00006 0.00863 + 80 7PX 0.00364 0.00364 0.00000 0.00364 + 81 7PY 0.00250 0.00185 0.00065 0.00120 + 82 7PZ -0.00548 -0.00429 -0.00119 -0.00310 + 83 8D 0 0.00023 0.00021 0.00002 0.00019 + 84 8D+1 0.00012 0.00012 0.00000 0.00012 + 85 8D-1 0.00070 0.00049 0.00021 0.00029 + 86 8D+2 0.00039 0.00022 0.00016 0.00006 + 87 8D-2 0.00072 0.00072 0.00000 0.00072 + 88 9D 0 0.00054 0.00033 0.00021 0.00013 + 89 9D+1 0.00050 0.00050 0.00000 0.00050 + 90 9D-1 0.00116 0.00148 -0.00032 0.00180 + 91 9D+2 0.00043 0.00018 0.00025 -0.00006 + 92 9D-2 0.00159 0.00159 0.00000 0.00159 + Condensed to atoms (all electrons): + 1 2 3 + 1 C 6.294107 0.300298 0.300298 + 2 H 0.300298 0.238838 0.013514 + 3 H 0.300298 0.013514 0.238838 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 C 1.892633 0.010153 0.010153 + 2 H 0.010153 0.029584 0.003794 + 3 H 0.010153 0.003794 0.029584 + Mulliken charges and spin densities: + 1 2 + 1 C -0.894702 1.912939 + 2 H 0.447351 0.043531 + 3 H 0.447351 0.043531 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 2.000000 + Electronic spatial extent (au): = 24.2632 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -0.5777 Tot= 0.5777 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -8.2618 YY= -5.8707 ZZ= -7.7085 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.9815 YY= 1.4096 ZZ= -0.4282 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -0.9578 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.3451 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.9368 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -10.4313 YYYY= -13.2873 ZZZZ= -10.5862 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -4.5617 XXZZ= -3.5225 YYZZ= -4.1573 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 6.140519694204D+00 E-N=-1.027521332302D+02 KE= 3.887878023580D+01 + Symmetry A1 KE= 3.577952451668D+01 + Symmetry A2 KE=-3.640588913487D-21 + Symmetry B1 KE= 1.140394464024D+00 + Symmetry B2 KE= 1.958861255103D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -11.268082 16.030320 + 2 (A1)--O -0.941536 1.245603 + 3 (B2)--O -0.625397 0.979431 + 4 (A1)--O -0.448201 1.227680 + 5 (B1)--O -0.402043 1.140394 + 6 (A1)--V 0.030549 0.058353 + 7 (B2)--V 0.045096 0.057668 + 8 (A1)--V 0.088951 0.126406 + 9 (B1)--V 0.094340 0.143158 + 10 (B2)--V 0.137245 0.172281 + 11 (A1)--V 0.140209 0.255467 + 12 (A1)--V 0.199386 0.342394 + 13 (B2)--V 0.226486 0.339079 + 14 (A2)--V 0.258454 0.295987 + 15 (A1)--V 0.283995 0.349559 + 16 (B1)--V 0.288511 0.331467 + 17 (B2)--V 0.335010 0.378842 + 18 (A1)--V 0.335104 0.420546 + 19 (B1)--V 0.341863 0.422680 + 20 (B2)--V 0.372061 0.439618 + 21 (A1)--V 0.395897 0.714714 + 22 (A1)--V 0.409294 0.627280 + 23 (A2)--V 0.416858 0.438065 + 24 (B2)--V 0.433463 0.647847 + 25 (A1)--V 0.538993 0.844790 + 26 (B1)--V 0.578775 1.006248 + 27 (B2)--V 0.696862 0.981328 + 28 (A1)--V 0.736353 1.281170 + 29 (B2)--V 0.795768 1.312118 + 30 (A2)--V 0.845499 1.017808 + 31 (B1)--V 0.878142 1.016087 + 32 (A1)--V 0.883234 1.032700 + 33 (B2)--V 0.916527 1.075463 + 34 (A1)--V 0.942534 1.403347 + 35 (B1)--V 0.957079 1.050306 + 36 (A1)--V 0.978215 1.278775 + 37 (B2)--V 0.991580 1.076714 + 38 (A2)--V 1.017129 1.063341 + 39 (B2)--V 1.029550 1.243668 + 40 (A1)--V 1.071172 1.214977 + 41 (B1)--V 1.073325 1.223775 + 42 (A2)--V 1.093589 1.283507 + 43 (A1)--V 1.098448 1.252702 + 44 (B1)--V 1.252481 1.403895 + 45 (A1)--V 1.256170 1.404654 + 46 (B2)--V 1.367396 1.456947 + 47 (A2)--V 1.386238 1.450896 + 48 (B2)--V 1.441225 1.650878 + 49 (A1)--V 1.447040 1.765247 + 50 (A1)--V 1.538114 1.930415 + 51 (B1)--V 1.549449 1.642210 + 52 (B2)--V 1.630189 2.003138 + 53 (B1)--V 1.635788 2.338505 + 54 (A1)--V 1.923723 2.393718 + 55 (B2)--V 1.924585 2.713584 + 56 (A2)--V 2.052587 2.241710 + 57 (B2)--V 2.093701 2.323864 + 58 (A1)--V 2.252001 3.839614 + 59 (B2)--V 2.859793 3.813841 + 60 (B1)--V 2.863601 5.033202 + 61 (A1)--V 2.952730 4.478711 + 62 (A1)--V 2.968049 5.019796 + 63 (A2)--V 3.204882 4.062377 + 64 (B1)--V 3.343327 4.353537 + 65 (A1)--V 3.400408 4.260552 + 66 (B2)--V 3.421052 4.184855 + 67 (B1)--V 3.427855 3.896785 + 68 (A1)--V 3.429838 4.110013 + 69 (A2)--V 3.511240 4.019237 + 70 (B1)--V 3.558761 4.372909 + 71 (B2)--V 3.568180 4.237609 + 72 (A1)--V 3.611076 4.535369 + 73 (B2)--V 3.764715 5.549186 + 74 (A1)--V 3.832114 4.535976 + 75 (B2)--V 4.009627 5.374142 + 76 (A2)--V 4.199968 4.616464 + 77 (A1)--V 4.222769 4.650666 + 78 (B2)--V 4.237599 4.633294 + 79 (B1)--V 4.241051 4.689450 + 80 (A1)--V 4.620769 5.433868 + 81 (B1)--V 4.646678 5.159862 + 82 (A2)--V 4.711528 5.192316 + 83 (A1)--V 4.909924 5.412496 + 84 (B2)--V 4.922778 5.386249 + 85 (A2)--V 5.223281 5.883445 + 86 (B2)--V 5.265019 6.172650 + 87 (B1)--V 5.301173 5.815296 + 88 (A1)--V 5.662808 7.706622 + 89 (A1)--V 5.890020 7.241101 + 90 (B2)--V 6.053955 6.802289 + 91 (B2)--V 6.355219 7.226241 + 92 (A1)--V 14.790179 34.575350 + Total kinetic energy from orbitals= 4.124685435193D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.40047 225.10201 80.32199 75.08595 + 2 H(1) 0.01272 28.43194 10.14522 9.48387 + 3 H(1) 0.01272 28.43194 10.14522 9.48387 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.687109 -1.077506 0.390398 + 2 Atom -0.051884 0.093808 -0.041924 + 3 Atom -0.051884 0.093808 -0.041924 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 -0.079374 + 3 Atom 0.000000 0.000000 0.079374 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -1.0775 -144.591 -51.594 -48.230 0.0000 1.0000 0.0000 + 1 C(13) Bbb 0.3904 52.388 18.693 17.475 0.0000 0.0000 1.0000 + Bcc 0.6871 92.203 32.900 30.756 1.0000 0.0000 0.0000 + + Baa -0.0785 -41.878 -14.943 -13.969 0.0000 0.4184 0.9083 + 2 H(1) Bbb -0.0519 -27.683 -9.878 -9.234 1.0000 0.0000 0.0000 + Bcc 0.1304 69.561 24.821 23.203 0.0000 0.9083 -0.4184 + + Baa -0.0785 -41.878 -14.943 -13.969 0.0000 -0.4184 0.9083 + 3 H(1) Bbb -0.0519 -27.683 -9.878 -9.234 1.0000 0.0000 0.0000 + Bcc 0.1304 69.561 24.821 23.203 0.0000 0.9083 0.4184 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 22:19:31 2019, MaxMem= 13421772800 cpu: 8.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\C1H2(3)\LOOS\04-Apr-2 + 019\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,3\C\H,1,1.0809 + 7342\H,1,1.08097342,2,133.83742404\\Version=ES64L-G09RevD.01\State=3-B + 1\HF=-38.9324439\MP2=-39.0574467\MP3=-39.073897\PUHF=-38.9324439\PMP2- + 0=-39.0574467\MP4SDQ=-39.0758107\CCSD=-39.0763548\CCSD(T)=-39.0800456\ + RMSD=2.046e-09\PG=C02V [C2(C1),SGV(H2)]\\@ + + + A warm smile is the universal language of kindness. + -- William Arthur Ward + Job cpu time: 0 days 1 hours 22 minutes 4.0 seconds. + File lengths (MBytes): RWF= 96 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 22:19:31 2019. diff --git a/G09/Large_core/Molecules/avtz/CH3.out b/G09/Large_core/Molecules/avtz/CH3.out new file mode 100644 index 0000000..778b3fa --- /dev/null +++ b/G09/Large_core/Molecules/avtz/CH3.out @@ -0,0 +1,8025 @@ + Entering Gaussian System, Link 0=g09 + Input=CH3.inp + Output=CH3.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-118664.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 118665. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 22:19:31 2019, MaxMem= 13421772800 cpu: 2.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + C + H 1 CH + H 1 CH 2 120. + H 1 CH 2 120. 3 180. 0 + Variables: + CH 1.08131 + + NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 + IAtWgt= 12 1 1 1 + AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 + NucSpn= 0 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Thu Apr 4 22:19:31 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.081308 + 3 1 0 0.936440 0.000000 -0.540654 + 4 1 0 -0.936440 0.000000 -0.540654 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 + 1 C 0.000000 + 2 H 1.081308 0.000000 + 3 H 1.081308 1.872881 0.000000 + 4 H 1.081308 1.872881 1.872881 0.000000 + Stoichiometry CH3(2) + Framework group D3H[O(C),3C2(H)] + Deg. of freedom 1 + Full point group D3H NOp 12 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 1.081308 0.000000 + 3 1 0 0.936440 -0.540654 0.000000 + 4 1 0 -0.936440 -0.540654 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 285.9181841 285.9181841 142.9590920 + Leave Link 202 at Thu Apr 4 22:19:31 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 63 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.8236000000D+04 0.5419783203D-03 + 0.1235000000D+04 0.4192873817D-02 + 0.2808000000D+03 0.2152216205D-01 + 0.7927000000D+02 0.8353432195D-01 + 0.2559000000D+02 0.2395828457D+00 + 0.8997000000D+01 0.4428528419D+00 + 0.3319000000D+01 0.3517995618D+00 + Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.2808000000D+03 -0.5949224937D-04 + 0.7927000000D+02 -0.1148158310D-02 + 0.2559000000D+02 -0.1001913745D-01 + 0.8997000000D+01 -0.6121949230D-01 + 0.3319000000D+01 -0.1732698541D+00 + 0.3643000000D+00 0.1072915192D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.9059000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.1285000000D+00 0.1000000000D+01 + Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.4402000000D-01 0.1000000000D+01 + Atom C1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 + 0.1871000000D+02 0.3942638716D-01 + 0.4133000000D+01 0.2440889849D+00 + 0.1200000000D+01 0.8154920089D+00 + Atom C1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 + 0.3827000000D+00 0.1000000000D+01 + Atom C1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.1209000000D+00 0.1000000000D+01 + Atom C1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 + 0.3569000000D-01 0.1000000000D+01 + Atom C1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 + 0.1097000000D+01 0.1000000000D+01 + Atom C1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 + 0.3180000000D+00 0.1000000000D+01 + Atom C1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000 + 0.1000000000D+00 0.1000000000D+01 + Atom C1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000 + 0.7610000000D+00 0.1000000000D+01 + Atom C1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000 + 0.2680000000D+00 0.1000000000D+01 + Atom H2 Shell 15 S 3 bf 47 - 47 0.000000000000 2.043376419935 0.000000000000 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H2 Shell 16 S 1 bf 48 - 48 0.000000000000 2.043376419935 0.000000000000 + 0.3258000000D+00 0.1000000000D+01 + Atom H2 Shell 17 S 1 bf 49 - 49 0.000000000000 2.043376419935 0.000000000000 + 0.1027000000D+00 0.1000000000D+01 + Atom H2 Shell 18 S 1 bf 50 - 50 0.000000000000 2.043376419935 0.000000000000 + 0.2526000000D-01 0.1000000000D+01 + Atom H2 Shell 19 P 1 bf 51 - 53 0.000000000000 2.043376419935 0.000000000000 + 0.1407000000D+01 0.1000000000D+01 + Atom H2 Shell 20 P 1 bf 54 - 56 0.000000000000 2.043376419935 0.000000000000 + 0.3880000000D+00 0.1000000000D+01 + Atom H2 Shell 21 P 1 bf 57 - 59 0.000000000000 2.043376419935 0.000000000000 + 0.1020000000D+00 0.1000000000D+01 + Atom H2 Shell 22 D 1 bf 60 - 64 0.000000000000 2.043376419935 0.000000000000 + 0.1057000000D+01 0.1000000000D+01 + Atom H2 Shell 23 D 1 bf 65 - 69 0.000000000000 2.043376419935 0.000000000000 + 0.2470000000D+00 0.1000000000D+01 + Atom H3 Shell 24 S 3 bf 70 - 70 1.769615889158 -1.021688209968 0.000000000000 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H3 Shell 25 S 1 bf 71 - 71 1.769615889158 -1.021688209968 0.000000000000 + 0.3258000000D+00 0.1000000000D+01 + Atom H3 Shell 26 S 1 bf 72 - 72 1.769615889158 -1.021688209968 0.000000000000 + 0.1027000000D+00 0.1000000000D+01 + Atom H3 Shell 27 S 1 bf 73 - 73 1.769615889158 -1.021688209968 0.000000000000 + 0.2526000000D-01 0.1000000000D+01 + Atom H3 Shell 28 P 1 bf 74 - 76 1.769615889158 -1.021688209968 0.000000000000 + 0.1407000000D+01 0.1000000000D+01 + Atom H3 Shell 29 P 1 bf 77 - 79 1.769615889158 -1.021688209968 0.000000000000 + 0.3880000000D+00 0.1000000000D+01 + Atom H3 Shell 30 P 1 bf 80 - 82 1.769615889158 -1.021688209968 0.000000000000 + 0.1020000000D+00 0.1000000000D+01 + Atom H3 Shell 31 D 1 bf 83 - 87 1.769615889158 -1.021688209968 0.000000000000 + 0.1057000000D+01 0.1000000000D+01 + Atom H3 Shell 32 D 1 bf 88 - 92 1.769615889158 -1.021688209968 0.000000000000 + 0.2470000000D+00 0.1000000000D+01 + Atom H4 Shell 33 S 3 bf 93 - 93 -1.769615889158 -1.021688209968 0.000000000000 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H4 Shell 34 S 1 bf 94 - 94 -1.769615889158 -1.021688209968 0.000000000000 + 0.3258000000D+00 0.1000000000D+01 + Atom H4 Shell 35 S 1 bf 95 - 95 -1.769615889158 -1.021688209968 0.000000000000 + 0.1027000000D+00 0.1000000000D+01 + Atom H4 Shell 36 S 1 bf 96 - 96 -1.769615889158 -1.021688209968 0.000000000000 + 0.2526000000D-01 0.1000000000D+01 + Atom H4 Shell 37 P 1 bf 97 - 99 -1.769615889158 -1.021688209968 0.000000000000 + 0.1407000000D+01 0.1000000000D+01 + Atom H4 Shell 38 P 1 bf 100 - 102 -1.769615889158 -1.021688209968 0.000000000000 + 0.3880000000D+00 0.1000000000D+01 + Atom H4 Shell 39 P 1 bf 103 - 105 -1.769615889158 -1.021688209968 0.000000000000 + 0.1020000000D+00 0.1000000000D+01 + Atom H4 Shell 40 D 1 bf 106 - 110 -1.769615889158 -1.021688209968 0.000000000000 + 0.1057000000D+01 0.1000000000D+01 + Atom H4 Shell 41 D 1 bf 111 - 115 -1.769615889158 -1.021688209968 0.000000000000 + 0.2470000000D+00 0.1000000000D+01 + There are 55 symmetry adapted cartesian basis functions of A1 symmetry. + There are 14 symmetry adapted cartesian basis functions of A2 symmetry. + There are 36 symmetry adapted cartesian basis functions of B1 symmetry. + There are 25 symmetry adapted cartesian basis functions of B2 symmetry. + There are 46 symmetry adapted basis functions of A1 symmetry. + There are 14 symmetry adapted basis functions of A2 symmetry. + There are 32 symmetry adapted basis functions of B1 symmetry. + There are 23 symmetry adapted basis functions of B2 symmetry. + 115 basis functions, 153 primitive gaussians, 130 cartesian basis functions + 5 alpha electrons 4 beta electrons + nuclear repulsion energy 9.6565912257 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 22:19:31 2019, MaxMem= 13421772800 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 115 RedAO= T EigKep= 1.16D-04 NBF= 46 14 32 23 + NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 46 14 32 23 + Leave Link 302 at Thu Apr 4 22:19:31 2019, MaxMem= 13421772800 cpu: 4.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 22:19:31 2019, MaxMem= 13421772800 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.53D-02 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -39.6492587789306 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1') (A1') (E') (E') (A2") + Virtual (A1') (E') (E') (A2") (E') (E') (A1') (E') (E') + (A1') (E") (E") (A2") (E') (E') (A2') (A1') (A1') + (E') (E') (E") (E") (E') (E') (A1') (A2") (E') + (E') (E') (E') (E") (E") (A2') (A1') (A1') (A2") + (E') (E') (E") (E") (E') (E') (A1") (A1') (E") + (E") (E') (E') (A2") (E') (E') (A1') (A2") (E') + (E') (A2') (E") (E") (A1') (E') (E') (E") (E") + (A2') (A1') (E') (E') (A2") (E') (E') (E") (E") + (A1') (A2") (E') (E') (E") (E") (A2') (E') (E') + (A1') (A1') (E') (E') (A1") (E') (E') (E") (E") + (A1') (A2") (E") (E") (E') (E') (A2") (A2') (E') + (E') (E") (E") (E') (E') (A1') (A1') (E') (E') + (A2') (A1') + The electronic state of the initial guess is 2-A2". + Leave Link 401 at Thu Apr 4 22:19:32 2019, MaxMem= 13421772800 cpu: 5.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=28017242. + IVT= 73892 IEndB= 73892 NGot= 13421772800 MDV= 13410324638 + LenX= 13410324638 LenY= 13410307297 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 6670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -39.5041920452586 + DIIS: error= 3.50D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -39.5041920452586 IErMin= 1 ErrMin= 3.50D-02 + ErrMax= 3.50D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-01 BMatP= 1.14D-01 + IDIUse=3 WtCom= 6.50D-01 WtEn= 3.50D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.096 Goal= None Shift= 0.000 + GapD= 0.096 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1. + Damping current iteration by 2.50D-01 + RMSDP=2.14D-03 MaxDP=6.95D-02 OVMax= 2.30D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -39.5222018619987 Delta-E= -0.018009816740 Rises=F Damp=T + DIIS: error= 2.51D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -39.5222018619987 IErMin= 2 ErrMin= 2.51D-02 + ErrMax= 2.51D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-02 BMatP= 1.14D-01 + IDIUse=3 WtCom= 7.49D-01 WtEn= 2.51D-01 + Coeff-Com: -0.147D+01 0.247D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.110D+01 0.210D+01 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=2.54D-03 MaxDP=1.61D-01 DE=-1.80D-02 OVMax= 4.11D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -39.5538638811711 Delta-E= -0.031662019172 Rises=F Damp=F + DIIS: error= 1.47D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -39.5538638811711 IErMin= 3 ErrMin= 1.47D-02 + ErrMax= 1.47D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.83D-03 BMatP= 5.41D-02 + IDIUse=3 WtCom= 8.53D-01 WtEn= 1.47D-01 + Coeff-Com: -0.612D+00 0.887D+00 0.726D+00 + Coeff-En: 0.000D+00 0.209D-01 0.979D+00 + Coeff: -0.523D+00 0.760D+00 0.763D+00 + Gap= 0.122 Goal= None Shift= 0.000 + RMSDP=2.27D-03 MaxDP=1.60D-01 DE=-3.17D-02 OVMax= 2.41D-01 + + Cycle 4 Pass 1 IDiag 1: + E= -39.5726862026464 Delta-E= -0.018822321475 Rises=F Damp=F + DIIS: error= 3.99D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -39.5726862026464 IErMin= 4 ErrMin= 3.99D-03 + ErrMax= 3.99D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-04 BMatP= 5.83D-03 + IDIUse=3 WtCom= 9.60D-01 WtEn= 3.99D-02 + Coeff-Com: -0.210D+00 0.274D+00 0.132D+00 0.803D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.201D+00 0.263D+00 0.127D+00 0.811D+00 + Gap= 0.111 Goal= None Shift= 0.000 + RMSDP=5.83D-04 MaxDP=2.68D-02 DE=-1.88D-02 OVMax= 3.10D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -39.5730007804494 Delta-E= -0.000314577803 Rises=F Damp=F + DIIS: error= 2.41D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -39.5730007804494 IErMin= 5 ErrMin= 2.41D-03 + ErrMax= 2.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-04 BMatP= 3.66D-04 + IDIUse=3 WtCom= 9.76D-01 WtEn= 2.41D-02 + Coeff-Com: -0.697D-01 0.976D-01-0.673D-01-0.221D-01 0.106D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.680D-01 0.952D-01-0.657D-01-0.216D-01 0.106D+01 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=2.39D-04 MaxDP=1.47D-02 DE=-3.15D-04 OVMax= 2.10D-02 + + Cycle 6 Pass 1 IDiag 1: + E= -39.5732740715412 Delta-E= -0.000273291092 Rises=F Damp=F + DIIS: error= 1.07D-03 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -39.5732740715412 IErMin= 6 ErrMin= 1.07D-03 + ErrMax= 1.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-05 BMatP= 1.02D-04 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02 + Coeff-Com: -0.125D-01 0.202D-01-0.166D-03-0.787D-01-0.309D+00 0.138D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.123D-01 0.200D-01-0.165D-03-0.779D-01-0.306D+00 0.138D+01 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=6.69D-05 MaxDP=3.22D-03 DE=-2.73D-04 OVMax= 9.36D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -39.5733220222996 Delta-E= -0.000047950758 Rises=F Damp=F + DIIS: error= 3.14D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -39.5733220222996 IErMin= 7 ErrMin= 3.14D-04 + ErrMax= 3.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-06 BMatP= 1.66D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.14D-03 + Coeff-Com: -0.763D-02 0.897D-02 0.165D-01 0.270D-01-0.130D+00-0.274D+00 + Coeff-Com: 0.136D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: -0.761D-02 0.894D-02 0.164D-01 0.269D-01-0.130D+00-0.273D+00 + Coeff: 0.136D+01 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=2.44D-05 MaxDP=2.10D-03 DE=-4.80D-05 OVMax= 2.58D-03 + + Cycle 8 Pass 1 IDiag 1: + E= -39.5733260227133 Delta-E= -0.000004000414 Rises=F Damp=F + DIIS: error= 9.08D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -39.5733260227133 IErMin= 8 ErrMin= 9.08D-05 + ErrMax= 9.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-07 BMatP= 1.72D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.420D-02 0.555D-02-0.200D-02-0.216D-02 0.475D-02 0.119D-01 + Coeff-Com: -0.603D-02 0.992D+00 + Coeff: -0.420D-02 0.555D-02-0.200D-02-0.216D-02 0.475D-02 0.119D-01 + Coeff: -0.603D-02 0.992D+00 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=3.14D-06 MaxDP=2.08D-04 DE=-4.00D-06 OVMax= 4.13D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -39.5733262861007 Delta-E= -0.000000263387 Rises=F Damp=F + DIIS: error= 5.50D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -39.5733262861007 IErMin= 9 ErrMin= 5.50D-05 + ErrMax= 5.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-08 BMatP= 1.70D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.593D-03-0.577D-03-0.213D-02-0.193D-02 0.848D-02-0.139D-01 + Coeff-Com: -0.109D+00-0.192D+00 0.131D+01 + Coeff: 0.593D-03-0.577D-03-0.213D-02-0.193D-02 0.848D-02-0.139D-01 + Coeff: -0.109D+00-0.192D+00 0.131D+01 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=4.94D-06 MaxDP=3.46D-04 DE=-2.63D-07 OVMax= 7.92D-04 + + Cycle 10 Pass 1 IDiag 1: + E= -39.5733264436826 Delta-E= -0.000000157582 Rises=F Damp=F + DIIS: error= 4.80D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -39.5733264436826 IErMin=10 ErrMin= 4.80D-06 + ErrMax= 4.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.12D-10 BMatP= 4.63D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.250D-04-0.512D-04 0.243D-03 0.453D-03 0.287D-02 0.971D-03 + Coeff-Com: -0.203D-02 0.126D+00-0.354D+00 0.122D+01 + Coeff: 0.250D-04-0.512D-04 0.243D-03 0.453D-03 0.287D-02 0.971D-03 + Coeff: -0.203D-02 0.126D+00-0.354D+00 0.122D+01 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=4.19D-07 MaxDP=2.58D-05 DE=-1.58D-07 OVMax= 4.03D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -39.5733264453019 Delta-E= -0.000000001619 Rises=F Damp=F + DIIS: error= 8.85D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -39.5733264453019 IErMin=11 ErrMin= 8.85D-07 + ErrMax= 8.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-11 BMatP= 9.12D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.590D-05-0.968D-05 0.271D-04-0.190D-04-0.278D-03 0.417D-03 + Coeff-Com: 0.112D-02-0.173D-01 0.316D-01-0.443D-01 0.103D+01 + Coeff: 0.590D-05-0.968D-05 0.271D-04-0.190D-04-0.278D-03 0.417D-03 + Coeff: 0.112D-02-0.173D-01 0.316D-01-0.443D-01 0.103D+01 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=7.74D-08 MaxDP=4.83D-06 DE=-1.62D-09 OVMax= 1.17D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -39.5733264453616 Delta-E= -0.000000000060 Rises=F Damp=F + DIIS: error= 1.12D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -39.5733264453616 IErMin=12 ErrMin= 1.12D-07 + ErrMax= 1.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-13 BMatP= 1.82D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.119D-05 0.139D-05 0.256D-05 0.122D-04-0.349D-05-0.468D-04 + Coeff-Com: 0.256D-03 0.216D-02-0.540D-02 0.716D-02-0.210D+00 0.121D+01 + Coeff: -0.119D-05 0.139D-05 0.256D-05 0.122D-04-0.349D-05-0.468D-04 + Coeff: 0.256D-03 0.216D-02-0.540D-02 0.716D-02-0.210D+00 0.121D+01 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.17D-08 MaxDP=5.60D-07 DE=-5.97D-11 OVMax= 1.60D-06 + + Cycle 13 Pass 1 IDiag 1: + E= -39.5733264453625 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.07D-08 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -39.5733264453625 IErMin=13 ErrMin= 1.07D-08 + ErrMax= 1.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-15 BMatP= 2.18D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.152D-06 0.186D-06 0.642D-07-0.485D-06 0.154D-06 0.294D-05 + Coeff-Com: -0.592D-05-0.520D-04-0.948D-04 0.760D-03 0.142D-01-0.141D+00 + Coeff-Com: 0.113D+01 + Coeff: -0.152D-06 0.186D-06 0.642D-07-0.485D-06 0.154D-06 0.294D-05 + Coeff: -0.592D-05-0.520D-04-0.948D-04 0.760D-03 0.142D-01-0.141D+00 + Coeff: 0.113D+01 + Gap= 0.105 Goal= None Shift= 0.000 + RMSDP=1.05D-09 MaxDP=6.07D-08 DE=-9.45D-13 OVMax= 1.16D-07 + + SCF Done: E(ROHF) = -39.5733264454 A.U. after 13 cycles + NFock= 13 Conv=0.11D-08 -V/T= 2.0018 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 3.950221410035D+01 PE=-1.110379047913D+02 EE= 2.230577301985D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Thu Apr 4 22:19:33 2019, MaxMem= 13421772800 cpu: 37.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 12 NOp2=4 NOpUse= 12 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 2.53D-02 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.86D-04 + Largest core mixing into a valence orbital is 2.27D-05 + Largest valence mixing into a core orbital is 2.05D-04 + Largest core mixing into a valence orbital is 4.20D-05 + Range of M.O.s used for correlation: 2 115 + NBasis= 115 NAE= 5 NBE= 4 NFC= 1 NFV= 0 + NROrb= 114 NOA= 4 NOB= 3 NVA= 110 NVB= 111 + + **** Warning!!: The largest alpha MO coefficient is 0.46470004D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.46540782D+02 + + Singles contribution to E2= -0.2626309103D-02 + Leave Link 801 at Thu Apr 4 22:19:34 2019, MaxMem= 13421772800 cpu: 8.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 13421229749 + LASXX= 733501 LTotXX= 733501 LenRXX= 1491400 + LTotAB= 757899 MaxLAS= 2806224 LenRXY= 0 + NonZer= 2224901 LenScr= 3932160 LnRSAI= 2806224 + LnScr1= 4718592 LExtra= 0 Total= 12948376 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 3 LenV= 13421229749 + LASXX= 562792 LTotXX= 562792 LenRXX= 1104463 + LTotAB= 541671 MaxLAS= 2104668 LenRXY= 0 + NonZer= 1667255 LenScr= 2949120 LnRSAI= 2104668 + LnScr1= 3670016 LExtra= 0 Total= 9828267 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7726533768D-02 E2= -0.2219169494D-01 + alpha-beta T2 = 0.4007733936D-01 E2= -0.1324998222D+00 + beta-beta T2 = 0.2653650605D-02 E2= -0.8063666622D-02 + ANorm= 0.1025697622D+01 + E2 = -0.1653814929D+00 EUMP2 = -0.39738707938267D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.39573326445D+02 E(PMP2)= -0.39738707938D+02 + Leave Link 804 at Thu Apr 4 22:19:35 2019, MaxMem= 13421772800 cpu: 22.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=27945250. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 6670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + MP4(R+Q)= 0.21306872D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.5326896D-02 conv= 1.00D-05. + RLE energy= -0.1621419621 + E3= -0.18011223D-01 EROMP3= -0.39756719161D+02 + E4(SDQ)= -0.16230014D-02 ROMP4(SDQ)= -0.39758342162D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.16207510 E(Corr)= -39.735401543 + NORM(A)= 0.10244869D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.5177310D-01 conv= 1.00D-05. + RLE energy= -0.1650885551 + DE(Corr)= -0.17971898 E(CORR)= -39.753045427 Delta=-1.76D-02 + NORM(A)= 0.10255374D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.3344607D-01 conv= 1.00D-05. + RLE energy= -0.1769450746 + DE(Corr)= -0.18038268 E(CORR)= -39.753709126 Delta=-6.64D-04 + NORM(A)= 0.10304509D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 5.7762814D-02 conv= 1.00D-05. + RLE energy= -0.1848403092 + DE(Corr)= -0.18313451 E(CORR)= -39.756460957 Delta=-2.75D-03 + NORM(A)= 0.10344763D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 4.5483773D-03 conv= 1.00D-05. + RLE energy= -0.1861144925 + DE(Corr)= -0.18512534 E(CORR)= -39.758451790 Delta=-1.99D-03 + NORM(A)= 0.10352137D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 5.9463486D-03 conv= 1.00D-05. + RLE energy= -0.1852335489 + DE(Corr)= -0.18544150 E(CORR)= -39.758767941 Delta=-3.16D-04 + NORM(A)= 0.10347603D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 4.9564407D-04 conv= 1.00D-05. + RLE energy= -0.1852406951 + DE(Corr)= -0.18523769 E(CORR)= -39.758564134 Delta= 2.04D-04 + NORM(A)= 0.10347656D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.4912171D-04 conv= 1.00D-05. + RLE energy= -0.1852397996 + DE(Corr)= -0.18523988 E(CORR)= -39.758566329 Delta=-2.20D-06 + NORM(A)= 0.10347642D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 4.6307403D-05 conv= 1.00D-05. + RLE energy= -0.1852394208 + DE(Corr)= -0.18523929 E(CORR)= -39.758565738 Delta= 5.91D-07 + NORM(A)= 0.10347641D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.6367324D-05 conv= 1.00D-05. + RLE energy= -0.1852393937 + DE(Corr)= -0.18523938 E(CORR)= -39.758565830 Delta=-9.14D-08 + NORM(A)= 0.10347640D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 5.2984865D-06 conv= 1.00D-05. + RLE energy= -0.1852394038 + DE(Corr)= -0.18523938 E(CORR)= -39.758565828 Delta= 1.26D-09 + NORM(A)= 0.10347640D+01 + CI/CC converged in 11 iterations to DelEn= 1.26D-09 Conv= 1.00D-07 ErrA1= 5.30D-06 Conv= 1.00D-05 + Largest amplitude= 2.40D-02 + Time for triples= 8339.60 seconds. + T4(CCSD)= -0.51417167D-02 + T5(CCSD)= 0.71626084D-04 + CCSD(T)= -0.39763635919D+02 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 22:25:55 2019, MaxMem= 13421772800 cpu: 8780.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1') (A1') (E') (E') (A2") + Virtual (A1') (E') (E') (A2") (E') (E') (A1') (E') (E') + (A1') (E") (E") (A2") (E') (E') (A2') (A1') (A1') + (E") (E") (E') (E') (E') (E') (A2") (A1') (E') + (E') (E') (E') (E") (E") (A2') (A1') (A1') (E') + (E') (A2") (E") (E") (E') (E') (A1") (A1') (E') + (E') (E") (E") (A2") (E') (E') (A1') (A2') (E') + (E') (A2") (E") (E") (A1') (E') (E') (A2') (E") + (E") (E') (E') (A1') (A2") (E') (E') (A1') (E") + (E") (A2") (E') (E') (E") (E") (E') (E') (A2') + (A1') (A1') (A1") (E') (E') (E') (E') (A1') (E") + (E") (A2") (E") (E") (E') (E') (A2') (A2") (E') + (E') (E") (E") (E') (E') (A1') (A1') (E') (E') + (A2') (A1') + The electronic state is 2-A2". + Alpha occ. eigenvalues -- -11.23558 -0.94048 -0.58401 -0.58401 -0.37402 + Alpha virt. eigenvalues -- 0.03062 0.04807 0.04807 0.09400 0.13086 + Alpha virt. eigenvalues -- 0.13086 0.14141 0.21920 0.21920 0.23385 + Alpha virt. eigenvalues -- 0.26825 0.26825 0.32968 0.33644 0.33644 + Alpha virt. eigenvalues -- 0.34217 0.36958 0.39639 0.39992 0.39992 + Alpha virt. eigenvalues -- 0.41574 0.41574 0.46005 0.46005 0.61801 + Alpha virt. eigenvalues -- 0.63526 0.72902 0.72902 0.83744 0.83744 + Alpha virt. eigenvalues -- 0.84023 0.84023 0.85407 0.89345 0.95361 + Alpha virt. eigenvalues -- 0.99742 0.99742 0.99780 1.00665 1.00665 + Alpha virt. eigenvalues -- 1.06694 1.06694 1.08310 1.11022 1.13076 + Alpha virt. eigenvalues -- 1.13076 1.14386 1.14386 1.30640 1.42092 + Alpha virt. eigenvalues -- 1.42092 1.57128 1.59996 1.60489 1.60489 + Alpha virt. eigenvalues -- 1.61432 1.63291 1.63291 1.72770 1.93358 + Alpha virt. eigenvalues -- 1.93358 2.04878 2.05970 2.05970 2.17576 + Alpha virt. eigenvalues -- 2.17576 2.23660 2.93579 2.96571 2.96571 + Alpha virt. eigenvalues -- 3.18875 3.22572 3.22572 3.53160 3.59409 + Alpha virt. eigenvalues -- 3.59409 3.59681 3.59681 3.65770 3.65770 + Alpha virt. eigenvalues -- 3.66630 3.69375 3.89249 3.90793 3.98852 + Alpha virt. eigenvalues -- 3.98852 4.21543 4.21543 4.35862 4.36774 + Alpha virt. eigenvalues -- 4.36774 4.62948 4.78292 4.78292 4.84583 + Alpha virt. eigenvalues -- 4.84583 4.99962 5.03774 5.27601 5.27601 + Alpha virt. eigenvalues -- 5.35790 5.35790 5.41730 5.41730 5.56870 + Alpha virt. eigenvalues -- 6.34464 6.46704 6.46704 6.66988 16.52736 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1')--O (A1')--O (E')--O (E')--O (A2")--O + Eigenvalues -- -11.23558 -0.94048 -0.58401 -0.58401 -0.37402 + 1 1 C 1S 0.97891 -0.18007 0.00000 0.00000 0.00000 + 2 2S -0.00638 0.44917 0.00000 0.00000 0.00000 + 3 3S 0.04175 0.09503 0.00000 0.00000 0.00000 + 4 4S 0.00749 0.39795 0.00000 0.00000 0.00000 + 5 5S 0.00222 0.02332 0.00000 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.23846 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.23846 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.31497 + 9 7PX 0.00000 0.00000 0.31698 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.31698 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.44285 + 12 8PX 0.00000 0.00000 0.25889 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.25889 0.00000 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.35378 + 15 9PX 0.00000 0.00000 0.01201 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.01201 0.00000 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.03626 + 18 10D 0 -0.00081 -0.01171 0.00000 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 -0.01736 0.00000 + 22 10D-2 0.00000 0.00000 -0.01736 0.00000 0.00000 + 23 11D 0 0.00030 -0.03035 0.00000 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 -0.04693 0.00000 + 27 11D-2 0.00000 0.00000 -0.04693 0.00000 0.00000 + 28 12D 0 -0.00018 -0.00396 0.00000 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 -0.04366 0.00000 + 32 12D-2 0.00000 0.00000 -0.04366 0.00000 0.00000 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00251 + 34 13F+1 0.00000 0.00000 -0.00312 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 -0.00312 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 -0.00098 -0.00633 0.00000 0.00000 0.00000 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00441 + 41 14F+1 0.00000 0.00000 -0.00529 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 -0.00529 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 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8D-2 0.00000 0.00000 0.00000 0.00000 0.00001 + 111 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00001 + 111 112 113 114 115 + 111 9D 0 0.00000 + 112 9D+1 0.00000 0.00001 + 113 9D-1 0.00000 0.00000 0.00000 + 114 9D+2 0.00000 0.00000 0.00000 0.00003 + 115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00004 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.96426 0.98213 0.98213 0.00000 + 2 2S 0.83981 0.41990 0.41990 0.00000 + 3 3S 0.16059 0.08029 0.08029 0.00000 + 4 4S 0.72459 0.36229 0.36229 0.00000 + 5 5S 0.03004 0.01502 0.01502 0.00000 + 6 6PX 0.28382 0.14191 0.14191 0.00000 + 7 6PY 0.28382 0.14191 0.14191 0.00000 + 8 6PZ 0.21740 0.21740 0.00000 0.21740 + 9 7PX 0.57792 0.28896 0.28896 0.00000 + 10 7PY 0.57792 0.28896 0.28896 0.00000 + 11 7PZ 0.41720 0.41720 0.00000 0.41720 + 12 8PX 0.40367 0.20184 0.20184 0.00000 + 13 8PY 0.40367 0.20184 0.20184 0.00000 + 14 8PZ 0.28660 0.28660 0.00000 0.28660 + 15 9PX 0.00878 0.00439 0.00439 0.00000 + 16 9PY 0.00878 0.00439 0.00439 0.00000 + 17 9PZ 0.01523 0.01523 0.00000 0.01523 + 18 10D 0 0.00199 0.00099 0.00099 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00476 0.00238 0.00238 0.00000 + 22 10D-2 0.00476 0.00238 0.00238 0.00000 + 23 11D 0 0.00927 0.00463 0.00463 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.02492 0.01246 0.01246 0.00000 + 27 11D-2 0.02492 0.01246 0.01246 0.00000 + 28 12D 0 0.00072 0.00036 0.00036 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.01557 0.00779 0.00779 0.00000 + 32 12D-2 0.01557 0.00779 0.00779 0.00000 + 33 13F 0 -0.00004 -0.00004 0.00000 -0.00004 + 34 13F+1 0.00055 0.00027 0.00027 0.00000 + 35 13F-1 0.00055 0.00027 0.00027 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00148 0.00074 0.00074 0.00000 + 40 14F 0 -0.00010 -0.00010 0.00000 -0.00010 + 41 14F+1 0.00112 0.00056 0.00056 0.00000 + 42 14F-1 0.00112 0.00056 0.00056 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00401 0.00200 0.00200 0.00000 + 47 2 H 1S 0.26407 0.13204 0.13204 0.00000 + 48 2S 0.36221 0.18111 0.18111 0.00000 + 49 3S -0.12220 -0.06110 -0.06110 0.00000 + 50 4S -0.00355 -0.00177 -0.00177 0.00000 + 51 5PX 0.00088 0.00044 0.00044 0.00000 + 52 5PY 0.00718 0.00359 0.00359 0.00000 + 53 5PZ 0.00139 0.00139 0.00000 0.00139 + 54 6PX 0.00895 0.00447 0.00447 0.00000 + 55 6PY -0.00347 -0.00174 -0.00174 0.00000 + 56 6PZ 0.01191 0.01191 0.00000 0.01191 + 57 7PX 0.01501 0.00750 0.00750 0.00000 + 58 7PY 0.00706 0.00353 0.00353 0.00000 + 59 7PZ 0.00514 0.00514 0.00000 0.00514 + 60 8D 0 0.00016 0.00008 0.00008 0.00000 + 61 8D+1 0.00000 0.00000 0.00000 0.00000 + 62 8D-1 0.00079 0.00079 0.00000 0.00079 + 63 8D+2 0.00047 0.00024 0.00024 0.00000 + 64 8D-2 0.00069 0.00035 0.00035 0.00000 + 65 9D 0 -0.00002 -0.00001 -0.00001 0.00000 + 66 9D+1 0.00000 0.00000 0.00000 0.00000 + 67 9D-1 0.00199 0.00199 0.00000 0.00199 + 68 9D+2 -0.00100 -0.00050 -0.00050 0.00000 + 69 9D-2 0.00388 0.00194 0.00194 0.00000 + 70 3 H 1S 0.26407 0.13204 0.13204 0.00000 + 71 2S 0.36221 0.18111 0.18111 0.00000 + 72 3S -0.12220 -0.06110 -0.06110 0.00000 + 73 4S -0.00355 -0.00177 -0.00177 0.00000 + 74 5PX 0.00561 0.00280 0.00280 0.00000 + 75 5PY 0.00245 0.00123 0.00123 0.00000 + 76 5PZ 0.00139 0.00139 0.00000 0.00139 + 77 6PX -0.00037 -0.00018 -0.00018 0.00000 + 78 6PY 0.00584 0.00292 0.00292 0.00000 + 79 6PZ 0.01191 0.01191 0.00000 0.01191 + 80 7PX 0.00905 0.00453 0.00453 0.00000 + 81 7PY 0.01302 0.00651 0.00651 0.00000 + 82 7PZ 0.00514 0.00514 0.00000 0.00514 + 83 8D 0 0.00016 0.00008 0.00008 0.00000 + 84 8D+1 0.00059 0.00059 0.00000 0.00059 + 85 8D-1 0.00020 0.00020 0.00000 0.00020 + 86 8D+2 0.00064 0.00032 0.00032 0.00000 + 87 8D-2 0.00053 0.00026 0.00026 0.00000 + 88 9D 0 -0.00002 -0.00001 -0.00001 0.00000 + 89 9D+1 0.00149 0.00149 0.00000 0.00149 + 90 9D-1 0.00050 0.00050 0.00000 0.00050 + 91 9D+2 0.00266 0.00133 0.00133 0.00000 + 92 9D-2 0.00022 0.00011 0.00011 0.00000 + 93 4 H 1S 0.26407 0.13204 0.13204 0.00000 + 94 2S 0.36221 0.18111 0.18111 0.00000 + 95 3S -0.12220 -0.06110 -0.06110 0.00000 + 96 4S -0.00355 -0.00177 -0.00177 0.00000 + 97 5PX 0.00561 0.00280 0.00280 0.00000 + 98 5PY 0.00245 0.00123 0.00123 0.00000 + 99 5PZ 0.00139 0.00139 0.00000 0.00139 + 100 6PX -0.00037 -0.00018 -0.00018 0.00000 + 101 6PY 0.00584 0.00292 0.00292 0.00000 + 102 6PZ 0.01191 0.01191 0.00000 0.01191 + 103 7PX 0.00905 0.00453 0.00453 0.00000 + 104 7PY 0.01302 0.00651 0.00651 0.00000 + 105 7PZ 0.00514 0.00514 0.00000 0.00514 + 106 8D 0 0.00016 0.00008 0.00008 0.00000 + 107 8D+1 0.00059 0.00059 0.00000 0.00059 + 108 8D-1 0.00020 0.00020 0.00000 0.00020 + 109 8D+2 0.00064 0.00032 0.00032 0.00000 + 110 8D-2 0.00053 0.00026 0.00026 0.00000 + 111 9D 0 -0.00002 -0.00001 -0.00001 0.00000 + 112 9D+1 0.00149 0.00149 0.00000 0.00149 + 113 9D-1 0.00050 0.00050 0.00000 0.00050 + 114 9D+2 0.00266 0.00133 0.00133 0.00000 + 115 9D-2 0.00022 0.00011 0.00011 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 + 1 C 6.319909 0.331788 0.331788 0.331788 + 2 H 0.331788 0.207635 0.011076 0.011076 + 3 H 0.331788 0.011076 0.207635 0.011076 + 4 H 0.331788 0.011076 0.011076 0.207635 + Atomic-Atomic Spin Densities. + 1 2 3 4 + 1 C 0.878567 0.019245 0.019245 0.019245 + 2 H 0.019245 0.001388 0.000300 0.000300 + 3 H 0.019245 0.000300 0.001388 0.000300 + 4 H 0.019245 0.000300 0.000300 0.001388 + Mulliken charges and spin densities: + 1 2 + 1 C -1.315274 0.936302 + 2 H 0.438425 0.021233 + 3 H 0.438425 0.021233 + 4 H 0.438425 0.021233 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 1.000000 + Electronic spatial extent (au): = 30.0420 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -7.2192 YY= -7.2192 ZZ= -9.1210 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.6340 YY= 0.6340 ZZ= -1.2679 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.9144 ZZZ= 0.0000 XYY= 0.0000 + XXY= -0.9144 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -14.6892 YYYY= -14.6892 ZZZZ= -11.6579 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -4.8964 XXZZ= -4.8300 YYZZ= -4.8300 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 9.656591225709D+00 E-N=-1.110379045379D+02 KE= 3.950221410035D+01 + Symmetry A1 KE= 3.648520002775D+01 + Symmetry A2 KE= 3.310640097969D-19 + Symmetry B1 KE= 1.938547749576D+00 + Symmetry B2 KE= 1.078466323027D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1')--O -11.235579 16.021898 + 2 (A1')--O -0.940484 1.251428 + 3 (E')--O -0.584014 0.969274 + 4 (E')--O -0.584014 0.969274 + 5 (A2")--O -0.374025 1.078466 + 6 (A1')--V 0.030620 0.059150 + 7 (E')--V 0.048066 0.059080 + 8 (E')--V 0.048066 0.059080 + 9 (A2")--V 0.094003 0.144449 + 10 (E')--V 0.130861 0.157669 + 11 (E')--V 0.130861 0.157669 + 12 (A1')--V 0.141408 0.274755 + 13 (E')--V 0.219195 0.335358 + 14 (E')--V 0.219195 0.335358 + 15 (A1')--V 0.233853 0.353788 + 16 (E")--V 0.268250 0.301963 + 17 (E")--V 0.268250 0.301963 + 18 (A2")--V 0.329681 0.443854 + 19 (E')--V 0.336438 0.411607 + 20 (E')--V 0.336438 0.411607 + 21 (A2')--V 0.342166 0.352369 + 22 (A1')--V 0.369581 0.431358 + 23 (A1')--V 0.396393 0.740683 + 24 (E")--V 0.399917 0.415207 + 25 (E")--V 0.399917 0.415207 + 26 (E')--V 0.415739 0.487615 + 27 (E')--V 0.415739 0.487615 + 28 (E')--V 0.460051 0.756796 + 29 (E')--V 0.460051 0.756796 + 30 (A2")--V 0.618014 1.058104 + 31 (A1')--V 0.635256 1.078555 + 32 (E')--V 0.729017 0.897504 + 33 (E')--V 0.729017 0.897504 + 34 (E')--V 0.837441 1.418173 + 35 (E')--V 0.837441 1.418173 + 36 (E")--V 0.840232 0.997046 + 37 (E")--V 0.840232 0.997046 + 38 (A2')--V 0.854073 0.926742 + 39 (A1')--V 0.893452 1.532193 + 40 (A1')--V 0.953605 1.035975 + 41 (E')--V 0.997420 1.208730 + 42 (E')--V 0.997420 1.208730 + 43 (A2")--V 0.997804 1.078588 + 44 (E")--V 1.006648 1.070673 + 45 (E")--V 1.006648 1.070673 + 46 (E')--V 1.066936 1.170951 + 47 (E')--V 1.066936 1.170951 + 48 (A1")--V 1.083105 1.114582 + 49 (A1')--V 1.110220 1.269335 + 50 (E')--V 1.130760 1.190375 + 51 (E')--V 1.130760 1.190375 + 52 (E")--V 1.143862 1.312108 + 53 (E")--V 1.143862 1.312108 + 54 (A2")--V 1.306398 1.397915 + 55 (E')--V 1.420921 1.522574 + 56 (E')--V 1.420921 1.522574 + 57 (A1')--V 1.571276 1.840731 + 58 (A2')--V 1.599961 1.750593 + 59 (E')--V 1.604891 2.052336 + 60 (E')--V 1.604891 2.052336 + 61 (A2")--V 1.614324 2.339304 + 62 (E")--V 1.632907 1.709493 + 63 (E")--V 1.632907 1.709493 + 64 (A1')--V 1.727700 2.088140 + 65 (E')--V 1.933576 2.689181 + 66 (E')--V 1.933576 2.689181 + 67 (A2')--V 2.048779 2.145641 + 68 (E")--V 2.059703 2.221316 + 69 (E")--V 2.059703 2.221316 + 70 (E')--V 2.175762 2.424658 + 71 (E')--V 2.175762 2.424658 + 72 (A1')--V 2.236597 3.859758 + 73 (A2")--V 2.935794 5.039821 + 74 (E')--V 2.965713 3.886594 + 75 (E')--V 2.965713 3.886594 + 76 (A1')--V 3.188745 4.278738 + 77 (E")--V 3.225718 4.077369 + 78 (E")--V 3.225718 4.077369 + 79 (A2")--V 3.531602 4.420905 + 80 (E')--V 3.594087 5.041349 + 81 (E')--V 3.594087 5.041349 + 82 (E")--V 3.596807 4.090786 + 83 (E")--V 3.596807 4.090786 + 84 (E')--V 3.657703 4.382906 + 85 (E')--V 3.657703 4.382906 + 86 (A2')--V 3.666301 4.188412 + 87 (A1')--V 3.693752 4.353999 + 88 (A1')--V 3.892493 4.708600 + 89 (A1")--V 3.907929 4.178327 + 90 (E')--V 3.988518 5.727022 + 91 (E')--V 3.988518 5.727022 + 92 (E')--V 4.215428 4.618990 + 93 (E')--V 4.215428 4.618990 + 94 (A1')--V 4.358617 4.805720 + 95 (E")--V 4.367745 4.816540 + 96 (E")--V 4.367745 4.816540 + 97 (A2")--V 4.629484 5.156248 + 98 (E")--V 4.782921 5.198327 + 99 (E")--V 4.782921 5.198327 + 100 (E')--V 4.845826 5.540661 + 101 (E')--V 4.845826 5.540661 + 102 (A2')--V 4.999624 5.399018 + 103 (A2")--V 5.037742 5.465080 + 104 (E')--V 5.276014 5.889951 + 105 (E')--V 5.276014 5.889951 + 106 (E")--V 5.357904 5.997387 + 107 (E")--V 5.357904 5.997387 + 108 (E')--V 5.417300 6.188717 + 109 (E')--V 5.417300 6.188717 + 110 (A1')--V 5.568701 8.135229 + 111 (A1')--V 6.344642 7.537167 + 112 (E')--V 6.467043 7.391312 + 113 (E')--V 6.467043 7.391312 + 114 (A2')--V 6.669883 7.249365 + 115 (A1')--V 16.527363 38.138775 + Total kinetic energy from orbitals= 4.058068042338D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.546740 -0.546740 1.093480 + 2 Atom -0.065313 0.061038 0.004275 + 3 Atom 0.029450 -0.033725 0.004275 + 4 Atom 0.029450 -0.033725 0.004275 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom -0.054712 0.000000 0.000000 + 4 Atom 0.054712 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.5467 -73.367 -26.179 -24.473 1.0000 0.0000 0.0000 + 1 C(13) Bbb -0.5467 -73.367 -26.179 -24.473 0.0000 1.0000 0.0000 + Bcc 1.0935 146.735 52.359 48.945 0.0000 0.0000 1.0000 + + Baa -0.0653 -34.848 -12.435 -11.624 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0043 2.281 0.814 0.761 0.0000 0.0000 1.0000 + Bcc 0.0610 32.567 11.621 10.863 0.0000 1.0000 0.0000 + + Baa -0.0653 -34.848 -12.435 -11.624 0.5000 0.8660 0.0000 + 3 H(1) Bbb 0.0043 2.281 0.814 0.761 0.0000 0.0000 1.0000 + Bcc 0.0610 32.567 11.621 10.863 0.8660 -0.5000 0.0000 + + Baa -0.0653 -34.848 -12.435 -11.624 -0.5000 0.8660 0.0000 + 4 H(1) Bbb 0.0043 2.281 0.814 0.761 0.0000 0.0000 1.0000 + Bcc 0.0610 32.567 11.621 10.863 0.8660 0.5000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 22:25:55 2019, MaxMem= 13421772800 cpu: 9.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\C1H3(2)\LOOS\04-Apr-2 + 019\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,2\C\H,1,1.0813 + 0823\H,1,1.08130823,2,120.\H,1,1.08130823,2,120.,3,180.,0\\Version=ES6 + 4L-G09RevD.01\State=2-A2"\HF=-39.5733264\MP2=-39.7387079\MP3=-39.75671 + 92\PUHF=-39.5733264\PMP2-0=-39.7387079\MP4SDQ=-39.7583422\CCSD=-39.758 + 5658\CCSD(T)=-39.7636359\RMSD=1.054e-09\PG=D03H [O(C1),3C2(H1)]\\@ + + + NO MATTER HOW THIN YOU SLICE IT, IT'S STILL BALONEY + + -- ALFRED E. SMITH + Job cpu time: 0 days 2 hours 27 minutes 57.5 seconds. + File lengths (MBytes): RWF= 174 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 22:25:55 2019. diff --git a/G09/Large_core/Molecules/avtz/CH3Cl.out b/G09/Large_core/Molecules/avtz/CH3Cl.out new file mode 100644 index 0000000..3e10933 --- /dev/null +++ b/G09/Large_core/Molecules/avtz/CH3Cl.out @@ -0,0 +1,15322 @@ + Entering Gaussian System, Link 0=g09 + Input=CH3Cl.inp + Output=CH3Cl.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-118987.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 118988. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 22:25:56 2019, MaxMem= 13421772800 cpu: 1.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + Cl 1 CCl + H 1 CH 2 HCCl + H 1 CH 2 HCCl 3 120. 0 + H 1 CH 2 HCCl 3 240. 0 + Variables: + CCl 1.79886 + CH 1.08881 + HCCl 108.3078 + + NAtoms= 5 NQM= 5 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 + IAtWgt= 12 35 1 1 1 + AtmWgt= 12.0000000 34.9688527 1.0078250 1.0078250 1.0078250 + NucSpn= 0 3 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 -8.1650000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.8218740 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 17.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Thu Apr 4 22:25:56 2019, MaxMem= 13421772800 cpu: 1.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 17 0 0.000000 0.000000 1.798856 + 3 1 0 1.033698 0.000000 -0.342019 + 4 1 0 -0.516849 -0.895209 -0.342019 + 5 1 0 -0.516849 0.895209 -0.342019 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 Cl 1.798856 0.000000 + 3 H 1.088811 2.377369 0.000000 + 4 H 1.088811 2.377369 1.790418 0.000000 + 5 H 1.088811 2.377369 1.790418 1.790418 0.000000 + Stoichiometry CH3Cl + Framework group C3V[C3(CCl),3SGV(H)] + Deg. of freedom 3 + Full point group C3V NOp 6 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup CS NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 -1.136712 + 2 17 0 0.000000 0.000000 0.662145 + 3 1 0 0.000000 1.033698 -1.478731 + 4 1 0 0.895209 -0.516849 -1.478731 + 5 1 0 -0.895209 -0.516849 -1.478731 + --------------------------------------------------------------------- + Rotational constants (GHZ): 156.4310754 13.1080532 13.1080532 + Leave Link 202 at Thu Apr 4 22:25:56 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 16 primitive shells out of 127 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -2.148073696472 + 0.8236000000D+04 0.5419783203D-03 + 0.1235000000D+04 0.4192873817D-02 + 0.2808000000D+03 0.2152216205D-01 + 0.7927000000D+02 0.8353432195D-01 + 0.2559000000D+02 0.2395828457D+00 + 0.8997000000D+01 0.4428528419D+00 + 0.3319000000D+01 0.3517995618D+00 + Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 -2.148073696472 + 0.2808000000D+03 -0.5949224937D-04 + 0.7927000000D+02 -0.1148158310D-02 + 0.2559000000D+02 -0.1001913745D-01 + 0.8997000000D+01 -0.6121949230D-01 + 0.3319000000D+01 -0.1732698541D+00 + 0.3643000000D+00 0.1072915192D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -2.148073696472 + 0.9059000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -2.148073696472 + 0.1285000000D+00 0.1000000000D+01 + Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 -2.148073696472 + 0.4402000000D-01 0.1000000000D+01 + Atom C1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 -2.148073696472 + 0.1871000000D+02 0.3942638716D-01 + 0.4133000000D+01 0.2440889849D+00 + 0.1200000000D+01 0.8154920089D+00 + Atom C1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 -2.148073696472 + 0.3827000000D+00 0.1000000000D+01 + Atom C1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 -2.148073696472 + 0.1209000000D+00 0.1000000000D+01 + Atom C1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 -2.148073696472 + 0.3569000000D-01 0.1000000000D+01 + Atom C1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 -2.148073696472 + 0.1097000000D+01 0.1000000000D+01 + Atom C1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 -2.148073696472 + 0.3180000000D+00 0.1000000000D+01 + Atom C1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 -2.148073696472 + 0.1000000000D+00 0.1000000000D+01 + Atom C1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 -2.148073696472 + 0.7610000000D+00 0.1000000000D+01 + Atom C1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 -2.148073696472 + 0.2680000000D+00 0.1000000000D+01 + Atom Cl2 Shell 15 S 11 bf 47 - 47 0.000000000000 0.000000000000 1.251272403095 + 0.4561000000D+06 0.4932294768D-04 + 0.6833000000D+05 0.3832079673D-03 + 0.1555000000D+05 0.2009478156D-02 + 0.4405000000D+04 0.8389501239D-02 + 0.1439000000D+04 0.2948439505D-01 + 0.5204000000D+03 0.8787599479D-01 + 0.2031000000D+03 0.2115897588D+00 + 0.8396000000D+02 0.3656115543D+00 + 0.3620000000D+02 0.3412463497D+00 + 0.1583000000D+02 0.1021625703D+00 + 0.6334000000D+01 0.2142499488D-02 + Atom Cl2 Shell 16 S 9 bf 48 - 48 0.000000000000 0.000000000000 1.251272403095 + 0.4405000000D+04 -0.2217479249D-05 + 0.1439000000D+04 -0.1711897081D-03 + 0.5204000000D+03 -0.1279228461D-02 + 0.2031000000D+03 -0.9329562653D-02 + 0.8396000000D+02 -0.3989100624D-01 + 0.3620000000D+02 -0.1055360847D+00 + 0.1583000000D+02 0.9362024461D-02 + 0.6334000000D+01 0.5105111402D+00 + 0.2694000000D+01 0.5731507365D+00 + Atom Cl2 Shell 17 S 8 bf 49 - 49 0.000000000000 0.000000000000 1.251272403095 + 0.1439000000D+04 0.4039492452D-05 + 0.2031000000D+03 0.2124817652D-03 + 0.8396000000D+02 0.8594844525D-03 + 0.3620000000D+02 0.4632481592D-02 + 0.1583000000D+02 0.4473434898D-03 + 0.6334000000D+01 -0.7384382448D-01 + 0.2694000000D+01 -0.3622719942D+00 + 0.4313000000D+00 0.1166203372D+01 + Atom Cl2 Shell 18 S 1 bf 50 - 50 0.000000000000 0.000000000000 1.251272403095 + 0.9768000000D+00 0.1000000000D+01 + Atom Cl2 Shell 19 S 1 bf 51 - 51 0.000000000000 0.000000000000 1.251272403095 + 0.1625000000D+00 0.1000000000D+01 + Atom Cl2 Shell 20 S 1 bf 52 - 52 0.000000000000 0.000000000000 1.251272403095 + 0.5910000000D-01 0.1000000000D+01 + Atom Cl2 Shell 21 P 6 bf 53 - 55 0.000000000000 0.000000000000 1.251272403095 + 0.6633000000D+03 0.2472064025D-02 + 0.1568000000D+03 0.1975502338D-01 + 0.4998000000D+02 0.9099173548D-01 + 0.1842000000D+02 0.2631878341D+00 + 0.7240000000D+01 0.4490780732D+00 + 0.2922000000D+01 0.3601830723D+00 + Atom Cl2 Shell 22 P 6 bf 56 - 58 0.000000000000 0.000000000000 1.251272403095 + 0.1568000000D+03 0.3034278089D-04 + 0.4998000000D+02 -0.1224758259D-02 + 0.1842000000D+02 -0.6014297716D-02 + 0.7240000000D+01 -0.2764013227D-01 + 0.2922000000D+01 0.4351056122D-03 + 0.3818000000D+00 0.1003072725D+01 + Atom Cl2 Shell 23 P 1 bf 59 - 61 0.000000000000 0.000000000000 1.251272403095 + 0.1022000000D+01 0.1000000000D+01 + Atom Cl2 Shell 24 P 1 bf 62 - 64 0.000000000000 0.000000000000 1.251272403095 + 0.1301000000D+00 0.1000000000D+01 + Atom Cl2 Shell 25 P 1 bf 65 - 67 0.000000000000 0.000000000000 1.251272403095 + 0.4190000000D-01 0.1000000000D+01 + Atom Cl2 Shell 26 D 1 bf 68 - 72 0.000000000000 0.000000000000 1.251272403095 + 0.1046000000D+01 0.1000000000D+01 + Atom Cl2 Shell 27 D 1 bf 73 - 77 0.000000000000 0.000000000000 1.251272403095 + 0.3440000000D+00 0.1000000000D+01 + Atom Cl2 Shell 28 D 1 bf 78 - 82 0.000000000000 0.000000000000 1.251272403095 + 0.1350000000D+00 0.1000000000D+01 + Atom Cl2 Shell 29 F 1 bf 83 - 89 0.000000000000 0.000000000000 1.251272403095 + 0.7060000000D+00 0.1000000000D+01 + Atom Cl2 Shell 30 F 1 bf 90 - 96 0.000000000000 0.000000000000 1.251272403095 + 0.3120000000D+00 0.1000000000D+01 + Atom H3 Shell 31 S 3 bf 97 - 97 0.000000000000 1.953407058067 -2.794396224594 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H3 Shell 32 S 1 bf 98 - 98 0.000000000000 1.953407058067 -2.794396224594 + 0.3258000000D+00 0.1000000000D+01 + Atom H3 Shell 33 S 1 bf 99 - 99 0.000000000000 1.953407058067 -2.794396224594 + 0.1027000000D+00 0.1000000000D+01 + Atom H3 Shell 34 S 1 bf 100 - 100 0.000000000000 1.953407058067 -2.794396224594 + 0.2526000000D-01 0.1000000000D+01 + Atom H3 Shell 35 P 1 bf 101 - 103 0.000000000000 1.953407058067 -2.794396224594 + 0.1407000000D+01 0.1000000000D+01 + Atom H3 Shell 36 P 1 bf 104 - 106 0.000000000000 1.953407058067 -2.794396224594 + 0.3880000000D+00 0.1000000000D+01 + Atom H3 Shell 37 P 1 bf 107 - 109 0.000000000000 1.953407058067 -2.794396224594 + 0.1020000000D+00 0.1000000000D+01 + Atom H3 Shell 38 D 1 bf 110 - 114 0.000000000000 1.953407058067 -2.794396224594 + 0.1057000000D+01 0.1000000000D+01 + Atom H3 Shell 39 D 1 bf 115 - 119 0.000000000000 1.953407058067 -2.794396224594 + 0.2470000000D+00 0.1000000000D+01 + Atom H4 Shell 40 S 3 bf 120 - 120 1.691700136218 -0.976703529034 -2.794396224594 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H4 Shell 41 S 1 bf 121 - 121 1.691700136218 -0.976703529034 -2.794396224594 + 0.3258000000D+00 0.1000000000D+01 + Atom H4 Shell 42 S 1 bf 122 - 122 1.691700136218 -0.976703529034 -2.794396224594 + 0.1027000000D+00 0.1000000000D+01 + Atom H4 Shell 43 S 1 bf 123 - 123 1.691700136218 -0.976703529034 -2.794396224594 + 0.2526000000D-01 0.1000000000D+01 + Atom H4 Shell 44 P 1 bf 124 - 126 1.691700136218 -0.976703529034 -2.794396224594 + 0.1407000000D+01 0.1000000000D+01 + Atom H4 Shell 45 P 1 bf 127 - 129 1.691700136218 -0.976703529034 -2.794396224594 + 0.3880000000D+00 0.1000000000D+01 + Atom H4 Shell 46 P 1 bf 130 - 132 1.691700136218 -0.976703529034 -2.794396224594 + 0.1020000000D+00 0.1000000000D+01 + Atom H4 Shell 47 D 1 bf 133 - 137 1.691700136218 -0.976703529034 -2.794396224594 + 0.1057000000D+01 0.1000000000D+01 + Atom H4 Shell 48 D 1 bf 138 - 142 1.691700136218 -0.976703529034 -2.794396224594 + 0.2470000000D+00 0.1000000000D+01 + Atom H5 Shell 49 S 3 bf 143 - 143 -1.691700136218 -0.976703529034 -2.794396224594 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H5 Shell 50 S 1 bf 144 - 144 -1.691700136218 -0.976703529034 -2.794396224594 + 0.3258000000D+00 0.1000000000D+01 + Atom H5 Shell 51 S 1 bf 145 - 145 -1.691700136218 -0.976703529034 -2.794396224594 + 0.1027000000D+00 0.1000000000D+01 + Atom H5 Shell 52 S 1 bf 146 - 146 -1.691700136218 -0.976703529034 -2.794396224594 + 0.2526000000D-01 0.1000000000D+01 + Atom H5 Shell 53 P 1 bf 147 - 149 -1.691700136218 -0.976703529034 -2.794396224594 + 0.1407000000D+01 0.1000000000D+01 + Atom H5 Shell 54 P 1 bf 150 - 152 -1.691700136218 -0.976703529034 -2.794396224594 + 0.3880000000D+00 0.1000000000D+01 + Atom H5 Shell 55 P 1 bf 153 - 155 -1.691700136218 -0.976703529034 -2.794396224594 + 0.1020000000D+00 0.1000000000D+01 + Atom H5 Shell 56 D 1 bf 156 - 160 -1.691700136218 -0.976703529034 -2.794396224594 + 0.1057000000D+01 0.1000000000D+01 + Atom H5 Shell 57 D 1 bf 161 - 165 -1.691700136218 -0.976703529034 -2.794396224594 + 0.2470000000D+00 0.1000000000D+01 + There are 120 symmetry adapted cartesian basis functions of A' symmetry. + There are 69 symmetry adapted cartesian basis functions of A" symmetry. + There are 102 symmetry adapted basis functions of A' symmetry. + There are 63 symmetry adapted basis functions of A" symmetry. + 165 basis functions, 267 primitive gaussians, 189 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 50.9927639643 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 22:25:56 2019, MaxMem= 13421772800 cpu: 1.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 165 RedAO= T EigKep= 8.73D-05 NBF= 102 63 + NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 102 63 + Leave Link 302 at Thu Apr 4 22:25:56 2019, MaxMem= 13421772800 cpu: 5.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 22:25:56 2019, MaxMem= 13421772800 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.53D-02 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -498.809993677861 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) + (A1) (E) (E) + Virtual (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) + (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) + (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) + (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) + (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) + (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) + (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) + (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) + (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) + (E) (A1) (A1) (A2) (A1) (E) (E) (A1) (E) (E) (E) + (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) + (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) + (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) + (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Thu Apr 4 22:25:57 2019, MaxMem= 13421772800 cpu: 7.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=141379791. + IVT= 132069 IEndB= 132069 NGot= 13421772800 MDV= 13327465941 + LenX= 13327465941 LenY= 13327429779 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 13695 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -499.048354986059 + DIIS: error= 3.06D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -499.048354986059 IErMin= 1 ErrMin= 3.06D-02 + ErrMax= 3.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-01 BMatP= 2.53D-01 + IDIUse=3 WtCom= 6.94D-01 WtEn= 3.06D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.571 Goal= None Shift= 0.000 + GapD= 0.571 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=1.95D-03 MaxDP=7.28D-02 OVMax= 1.36D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -499.131394621640 Delta-E= -0.083039635580 Rises=F Damp=F + DIIS: error= 1.13D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -499.131394621640 IErMin= 2 ErrMin= 1.13D-02 + ErrMax= 1.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-02 BMatP= 2.53D-01 + IDIUse=3 WtCom= 8.87D-01 WtEn= 1.13D-01 + Coeff-Com: 0.135D+00 0.865D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.120D+00 0.880D+00 + Gap= 0.490 Goal= None Shift= 0.000 + RMSDP=7.59D-04 MaxDP=2.60D-02 DE=-8.30D-02 OVMax= 5.19D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -499.146361091826 Delta-E= -0.014966470187 Rises=F Damp=F + DIIS: error= 4.20D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -499.146361091826 IErMin= 3 ErrMin= 4.20D-03 + ErrMax= 4.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-03 BMatP= 1.92D-02 + IDIUse=3 WtCom= 9.58D-01 WtEn= 4.20D-02 + Coeff-Com: -0.170D-01 0.226D+00 0.791D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.163D-01 0.217D+00 0.799D+00 + Gap= 0.466 Goal= None Shift= 0.000 + RMSDP=2.05D-04 MaxDP=8.11D-03 DE=-1.50D-02 OVMax= 1.90D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -499.148556169952 Delta-E= -0.002195078126 Rises=F Damp=F + DIIS: error= 4.53D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -499.148556169952 IErMin= 4 ErrMin= 4.53D-04 + ErrMax= 4.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-05 BMatP= 2.20D-03 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.53D-03 + Coeff-Com: -0.160D-02-0.267D-01 0.852D-02 0.102D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.160D-02-0.266D-01 0.848D-02 0.102D+01 + Gap= 0.464 Goal= None Shift= 0.000 + RMSDP=2.88D-05 MaxDP=9.72D-04 DE=-2.20D-03 OVMax= 2.45D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -499.148596200996 Delta-E= -0.000040031044 Rises=F Damp=F + DIIS: error= 9.98D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -499.148596200996 IErMin= 5 ErrMin= 9.98D-05 + ErrMax= 9.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-06 BMatP= 2.80D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.110D-02-0.149D-01-0.492D-01-0.817D-01 0.114D+01 + Coeff: 0.110D-02-0.149D-01-0.492D-01-0.817D-01 0.114D+01 + Gap= 0.464 Goal= None Shift= 0.000 + RMSDP=1.11D-05 MaxDP=3.67D-04 DE=-4.00D-05 OVMax= 1.09D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -499.148600201856 Delta-E= -0.000004000860 Rises=F Damp=F + DIIS: error= 2.23D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -499.148600201856 IErMin= 6 ErrMin= 2.23D-05 + ErrMax= 2.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.63D-08 BMatP= 1.65D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.991D-04 0.343D-02 0.841D-02-0.258D-01-0.206D+00 0.122D+01 + Coeff: -0.991D-04 0.343D-02 0.841D-02-0.258D-01-0.206D+00 0.122D+01 + Gap= 0.464 Goal= None Shift= 0.000 + RMSDP=3.84D-06 MaxDP=1.19D-04 DE=-4.00D-06 OVMax= 3.24D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -499.148600451104 Delta-E= -0.000000249247 Rises=F Damp=F + DIIS: error= 6.73D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -499.148600451104 IErMin= 7 ErrMin= 6.73D-06 + ErrMax= 6.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.44D-09 BMatP= 7.63D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.209D-04 0.448D-03 0.170D-02 0.539D-02-0.523D-01-0.474D-01 + Coeff-Com: 0.109D+01 + Coeff: -0.209D-04 0.448D-03 0.170D-02 0.539D-02-0.523D-01-0.474D-01 + Coeff: 0.109D+01 + Gap= 0.464 Goal= None Shift= 0.000 + RMSDP=1.19D-06 MaxDP=3.90D-05 DE=-2.49D-07 OVMax= 8.16D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -499.148600472589 Delta-E= -0.000000021485 Rises=F Damp=F + DIIS: error= 2.50D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -499.148600472589 IErMin= 8 ErrMin= 2.50D-06 + ErrMax= 2.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.39D-10 BMatP= 7.44D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.126D-04-0.251D-03-0.308D-03 0.421D-02 0.153D-01-0.149D+00 + Coeff-Com: -0.115D-01 0.114D+01 + Coeff: -0.126D-04-0.251D-03-0.308D-03 0.421D-02 0.153D-01-0.149D+00 + Coeff: -0.115D-01 0.114D+01 + Gap= 0.464 Goal= None Shift= 0.000 + DSYEVD-2 returned Info= 95 IAlg= 4 N= 63 NDim= 165 NE2= 80772300 trying DSYEV. + RMSDP=5.02D-07 MaxDP=1.68D-05 DE=-2.15D-08 OVMax= 3.65D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -499.148600475220 Delta-E= -0.000000002631 Rises=F Damp=F + DIIS: error= 4.49D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -499.148600475220 IErMin= 9 ErrMin= 4.49D-07 + ErrMax= 4.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-11 BMatP= 8.39D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.481D-05 0.670D-04 0.428D-04-0.192D-02-0.131D-02 0.477D-01 + Coeff-Com: -0.492D-01-0.325D+00 0.133D+01 + Coeff: 0.481D-05 0.670D-04 0.428D-04-0.192D-02-0.131D-02 0.477D-01 + Coeff: -0.492D-01-0.325D+00 0.133D+01 + Gap= 0.464 Goal= None Shift= 0.000 + RMSDP=5.25D-08 MaxDP=1.59D-06 DE=-2.63D-09 OVMax= 6.01D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -499.148600475303 Delta-E= -0.000000000083 Rises=F Damp=F + DIIS: error= 4.55D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -499.148600475303 IErMin=10 ErrMin= 4.55D-08 + ErrMax= 4.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-13 BMatP= 2.49D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.671D-06-0.515D-05 0.800D-05 0.235D-03-0.166D-03-0.486D-02 + Coeff-Com: 0.701D-02 0.356D-01-0.234D+00 0.120D+01 + Coeff: -0.671D-06-0.515D-05 0.800D-05 0.235D-03-0.166D-03-0.486D-02 + Coeff: 0.701D-02 0.356D-01-0.234D+00 0.120D+01 + Gap= 0.464 Goal= None Shift= 0.000 + RMSDP=1.23D-08 MaxDP=4.80D-07 DE=-8.28D-11 OVMax= 5.03D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -499.148600475303 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 7.99D-09 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=10 EnMin= -499.148600475303 IErMin=11 ErrMin= 7.99D-09 + ErrMax= 7.99D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-15 BMatP= 3.03D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.122D-06 0.573D-06-0.219D-05-0.373D-04 0.381D-04 0.810D-03 + Coeff-Com: -0.133D-02-0.581D-02 0.479D-01-0.337D+00 0.130D+01 + Coeff: 0.122D-06 0.573D-06-0.219D-05-0.373D-04 0.381D-04 0.810D-03 + Coeff: -0.133D-02-0.581D-02 0.479D-01-0.337D+00 0.130D+01 + Gap= 0.464 Goal= None Shift= 0.000 + RMSDP=2.06D-09 MaxDP=6.65D-08 DE= 1.14D-13 OVMax= 6.25D-08 + + SCF Done: E(ROHF) = -499.148600475 A.U. after 11 cycles + NFock= 11 Conv=0.21D-08 -V/T= 2.0002 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 4.990297819462D+02 PE=-1.288500282190D+03 EE= 2.393291358043D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Thu Apr 4 22:26:00 2019, MaxMem= 13421772800 cpu: 79.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.53D-02 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.98D-04 + Largest core mixing into a valence orbital is 1.17D-04 + Largest valence mixing into a core orbital is 3.98D-04 + Largest core mixing into a valence orbital is 1.17D-04 + Range of M.O.s used for correlation: 7 165 + NBasis= 165 NAE= 13 NBE= 13 NFC= 6 NFV= 0 + NROrb= 159 NOA= 7 NOB= 7 NVA= 152 NVB= 152 + + **** Warning!!: The largest alpha MO coefficient is 0.49904452D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.49904452D+02 + + Singles contribution to E2= -0.2673309290D-15 + Leave Link 801 at Thu Apr 4 22:26:01 2019, MaxMem= 13421772800 cpu: 14.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 13420845698 + LASXX= 6828873 LTotXX= 6828873 LenRXX= 13809977 + LTotAB= 6981104 MaxLAS= 15881397 LenRXY= 0 + NonZer= 20638850 LenScr= 31457280 LnRSAI= 15881397 + LnScr1= 24510464 LExtra= 0 Total= 85659118 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 13420845698 + LASXX= 6828873 LTotXX= 6828873 LenRXX= 13208337 + LTotAB= 6379464 MaxLAS= 15881397 LenRXY= 0 + NonZer= 20037210 LenScr= 30408704 LnRSAI= 15881397 + LnScr1= 24510464 LExtra= 0 Total= 84008902 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1578737851D-01 E2= -0.4272392317D-01 + alpha-beta T2 = 0.9708091279D-01 E2= -0.2950161636D+00 + beta-beta T2 = 0.1578737851D-01 E2= -0.4272392317D-01 + ANorm= 0.1062382073D+01 + E2 = -0.3804640100D+00 EUMP2 = -0.49952906448530D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.49914860048D+03 E(PMP2)= -0.49952906449D+03 + Leave Link 804 at Thu Apr 4 22:26:06 2019, MaxMem= 13421772800 cpu: 137.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=141249572. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 13695 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.39914607D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.0113082D-01 conv= 1.00D-05. + RLE energy= -0.3706614510 + E3= -0.29852809D-01 EROMP3= -0.49955891729D+03 + E4(SDQ)= -0.65706387D-03 ROMP4(SDQ)= -0.49955957436D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.37040221 E(Corr)= -499.51900269 + NORM(A)= 0.10586975D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.3929318D-01 conv= 1.00D-05. + RLE energy= -0.3797231884 + DE(Corr)= -0.39980073 E(CORR)= -499.54840121 Delta=-2.94D-02 + NORM(A)= 0.10616794D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.3349227D-01 conv= 1.00D-05. + RLE energy= -0.3962905604 + DE(Corr)= -0.40238308 E(CORR)= -499.55098356 Delta=-2.58D-03 + NORM(A)= 0.10682259D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.6607321D-01 conv= 1.00D-05. + RLE energy= -0.4089794757 + DE(Corr)= -0.40637327 E(CORR)= -499.55497374 Delta=-3.99D-03 + NORM(A)= 0.10743105D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.8488714D-02 conv= 1.00D-05. + RLE energy= -0.4105184359 + DE(Corr)= -0.41002339 E(CORR)= -499.55862386 Delta=-3.65D-03 + NORM(A)= 0.10751552D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.6726020D-03 conv= 1.00D-05. + RLE energy= -0.4104185284 + DE(Corr)= -0.41044092 E(CORR)= -499.55904139 Delta=-4.18D-04 + NORM(A)= 0.10751209D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 7.4538051D-04 conv= 1.00D-05. + RLE energy= -0.4104169131 + DE(Corr)= -0.41041656 E(CORR)= -499.55901703 Delta= 2.44D-05 + NORM(A)= 0.10751226D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.7845504D-04 conv= 1.00D-05. + RLE energy= -0.4104177555 + DE(Corr)= -0.41041861 E(CORR)= -499.55901908 Delta=-2.05D-06 + NORM(A)= 0.10751218D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 9.9250992D-05 conv= 1.00D-05. + RLE energy= -0.4104174244 + DE(Corr)= -0.41041762 E(CORR)= -499.55901810 Delta= 9.87D-07 + NORM(A)= 0.10751216D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.3767763D-05 conv= 1.00D-05. + RLE energy= -0.4104177734 + DE(Corr)= -0.41041770 E(CORR)= -499.55901817 Delta=-7.83D-08 + NORM(A)= 0.10751216D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 9.6596720D-06 conv= 1.00D-05. + RLE energy= -0.4104176572 + DE(Corr)= -0.41041767 E(CORR)= -499.55901815 Delta= 2.72D-08 + NORM(A)= 0.10751216D+01 + CI/CC converged in 11 iterations to DelEn= 2.72D-08 Conv= 1.00D-07 ErrA1= 9.66D-06 Conv= 1.00D-05 + Largest amplitude= 3.49D-02 + Time for triples= 22219.61 seconds. + T4(CCSD)= -0.16709721D-01 + T5(CCSD)= 0.30143434D-03 + CCSD(T)= -0.49957542643D+03 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 22:44:27 2019, MaxMem= 13421772800 cpu: 25488.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) + (A1) (E) (E) + Virtual (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) + (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) + (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (E) (E) + (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) + (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) + (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) + (A2) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (A1) + (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) + (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) + (E) (E) (A1) (A1) (A2) (A1) (E) (E) (A1) (E) (E) + (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (E) + (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) + (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (A1) (E) + (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (A1) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -104.82635 -11.29388 -10.55036 -8.01723 -8.01541 + Alpha occ. eigenvalues 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0.00027 0.00027 0.00000 + 158 8D-1 0.00022 0.00011 0.00011 0.00000 + 159 8D+2 0.00063 0.00032 0.00032 0.00000 + 160 8D-2 0.00055 0.00027 0.00027 0.00000 + 161 9D 0 0.00062 0.00031 0.00031 0.00000 + 162 9D+1 0.00134 0.00067 0.00067 0.00000 + 163 9D-1 0.00073 0.00037 0.00037 0.00000 + 164 9D+2 0.00177 0.00089 0.00089 0.00000 + 165 9D-2 -0.00007 -0.00004 -0.00004 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 + 1 C 5.359541 0.130866 0.392548 0.392548 0.392548 + 2 Cl 0.130866 17.141294 -0.008402 -0.008402 -0.008402 + 3 H 0.392548 -0.008402 0.289547 0.010652 0.010652 + 4 H 0.392548 -0.008402 0.010652 0.289547 0.010652 + 5 H 0.392548 -0.008402 0.010652 0.010652 0.289547 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C -0.668052 0.000000 + 2 Cl -0.246953 0.000000 + 3 H 0.305002 0.000000 + 4 H 0.305002 0.000000 + 5 H 0.305002 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.246953 0.000000 + 2 Cl -0.246953 0.000000 + Electronic spatial extent (au): = 132.4883 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -2.1810 Tot= 2.1810 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -20.0212 YY= -20.0212 ZZ= -18.2151 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.6021 YY= -0.6021 ZZ= 1.2041 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.8396 ZZZ= 1.5651 XYY= 0.0000 + XXY= -0.8396 XXZ= -1.1972 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.1972 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -28.7278 YYYY= -28.7278 ZZZZ= -118.1071 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -1.2696 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -9.5759 XXZZ= -24.5458 YYZZ= -24.5458 + XXYZ= 1.2696 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 5.099276396429D+01 E-N=-1.288500282180D+03 KE= 4.990297819462D+02 + Symmetry A' KE= 4.512439511262D+02 + Symmetry A" KE= 4.778583082006D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -104.826349 137.134743 + 2 (A1)--O -11.293879 16.023757 + 3 (A1)--O -10.550361 21.788938 + 4 (A1)--O -8.017231 20.616039 + 5 (E)--O -8.015407 20.656141 + 6 (E)--O -8.015407 20.656141 + 7 (A1)--O -1.123610 2.402126 + 8 (A1)--O -0.915761 1.846526 + 9 (E)--O -0.616983 1.064976 + 10 (E)--O -0.616983 1.064976 + 11 (A1)--O -0.542142 1.916932 + 12 (E)--O -0.436000 2.171798 + 13 (E)--O -0.436000 2.171798 + 14 (A1)--V 0.028046 0.080596 + 15 (E)--V 0.046155 0.063347 + 16 (E)--V 0.046155 0.063347 + 17 (A1)--V 0.065227 0.154775 + 18 (A1)--V 0.115861 0.167245 + 19 (E)--V 0.126478 0.158226 + 20 (E)--V 0.126478 0.158226 + 21 (A1)--V 0.133104 0.385244 + 22 (E)--V 0.140357 0.232214 + 23 (E)--V 0.140357 0.232214 + 24 (A1)--V 0.198872 1.129167 + 25 (E)--V 0.206986 0.370800 + 26 (E)--V 0.206986 0.370800 + 27 (A1)--V 0.263001 0.709391 + 28 (E)--V 0.275849 0.369990 + 29 (E)--V 0.275849 0.369990 + 30 (A1)--V 0.305981 0.703062 + 31 (E)--V 0.331691 0.460778 + 32 (E)--V 0.331691 0.460778 + 33 (A2)--V 0.343148 0.360931 + 34 (A1)--V 0.343476 0.491047 + 35 (E)--V 0.354724 0.468397 + 36 (E)--V 0.354724 0.468397 + 37 (A1)--V 0.390874 0.667915 + 38 (A1)--V 0.422413 0.709391 + 39 (E)--V 0.437299 0.727721 + 40 (E)--V 0.437299 0.727721 + 41 (E)--V 0.452695 0.688518 + 42 (E)--V 0.452695 0.688518 + 43 (E)--V 0.493534 0.742747 + 44 (E)--V 0.493534 0.742747 + 45 (E)--V 0.507903 0.666910 + 46 (E)--V 0.507903 0.666910 + 47 (A1)--V 0.511265 1.040938 + 48 (E)--V 0.661674 1.325049 + 49 (E)--V 0.661674 1.325049 + 50 (A1)--V 0.712256 1.501669 + 51 (A1)--V 0.740804 1.449436 + 52 (E)--V 0.781427 1.098768 + 53 (E)--V 0.781427 1.098768 + 54 (A1)--V 0.798831 1.446520 + 55 (E)--V 0.861807 1.361644 + 56 (E)--V 0.861807 1.361644 + 57 (A2)--V 0.868514 0.955415 + 58 (E)--V 0.893971 1.280159 + 59 (E)--V 0.893971 1.280159 + 60 (E)--V 0.933332 1.508375 + 61 (E)--V 0.933332 1.508375 + 62 (A1)--V 0.949633 1.280976 + 63 (E)--V 0.960797 1.258154 + 64 (E)--V 0.960797 1.258154 + 65 (A1)--V 0.982676 1.488966 + 66 (A2)--V 1.021702 1.085725 + 67 (E)--V 1.027443 1.334939 + 68 (E)--V 1.027443 1.334939 + 69 (A1)--V 1.053313 1.250211 + 70 (E)--V 1.094280 1.409211 + 71 (E)--V 1.094280 1.409211 + 72 (A1)--V 1.099702 2.057853 + 73 (E)--V 1.125507 1.276861 + 74 (E)--V 1.125507 1.276861 + 75 (A1)--V 1.150925 1.318251 + 76 (E)--V 1.166685 1.266746 + 77 (E)--V 1.166685 1.266746 + 78 (E)--V 1.271201 1.560785 + 79 (E)--V 1.271201 1.560785 + 80 (A2)--V 1.285869 1.384019 + 81 (A1)--V 1.382689 1.713642 + 82 (E)--V 1.406689 1.572232 + 83 (E)--V 1.406689 1.572232 + 84 (A1)--V 1.493194 2.174294 + 85 (A1)--V 1.569413 2.215909 + 86 (E)--V 1.580932 2.133349 + 87 (E)--V 1.580932 2.133349 + 88 (A2)--V 1.623746 1.790818 + 89 (A1)--V 1.660628 2.234599 + 90 (E)--V 1.668276 2.210045 + 91 (E)--V 1.668276 2.210045 + 92 (E)--V 1.700839 1.959796 + 93 (E)--V 1.700839 1.959796 + 94 (A1)--V 1.750165 2.335203 + 95 (E)--V 1.818491 2.173569 + 96 (E)--V 1.818491 2.173569 + 97 (E)--V 1.929985 2.440858 + 98 (E)--V 1.929985 2.440858 + 99 (A1)--V 1.932882 4.007153 + 100 (A2)--V 1.965663 2.109293 + 101 (E)--V 2.042373 2.497350 + 102 (E)--V 2.042373 2.497350 + 103 (A1)--V 2.181473 2.941532 + 104 (E)--V 2.187505 2.513317 + 105 (E)--V 2.187505 2.513317 + 106 (A1)--V 2.483023 4.617973 + 107 (E)--V 2.623863 4.341598 + 108 (E)--V 2.623863 4.341598 + 109 (E)--V 2.682339 5.458024 + 110 (E)--V 2.682339 5.458024 + 111 (A1)--V 2.698182 4.618995 + 112 (E)--V 2.919383 6.930395 + 113 (E)--V 2.919383 6.930395 + 114 (A1)--V 2.976262 4.007124 + 115 (A1)--V 3.035063 6.906386 + 116 (A2)--V 3.103880 3.934757 + 117 (A1)--V 3.136504 4.243396 + 118 (E)--V 3.138375 3.960282 + 119 (E)--V 3.138375 3.960282 + 120 (A1)--V 3.178494 4.429959 + 121 (E)--V 3.243794 4.252037 + 122 (E)--V 3.243794 4.252037 + 123 (E)--V 3.341331 4.559477 + 124 (E)--V 3.341331 4.559477 + 125 (E)--V 3.548564 4.587413 + 126 (E)--V 3.548564 4.587413 + 127 (A2)--V 3.554369 4.072275 + 128 (A1)--V 3.560241 4.900151 + 129 (E)--V 3.588362 4.729624 + 130 (E)--V 3.588362 4.729624 + 131 (E)--V 3.781324 4.519632 + 132 (E)--V 3.781324 4.519632 + 133 (E)--V 3.910461 5.335058 + 134 (E)--V 3.910461 5.335058 + 135 (A2)--V 4.023060 4.356677 + 136 (A1)--V 4.070769 5.275998 + 137 (E)--V 4.070786 5.252314 + 138 (E)--V 4.070786 5.252314 + 139 (A1)--V 4.138286 5.261925 + 140 (E)--V 4.185409 4.816054 + 141 (E)--V 4.185409 4.816054 + 142 (E)--V 4.448523 4.879087 + 143 (E)--V 4.448523 4.879087 + 144 (A1)--V 4.481541 5.162573 + 145 (E)--V 4.735732 5.541419 + 146 (E)--V 4.735732 5.541419 + 147 (A1)--V 4.752427 7.847121 + 148 (A1)--V 4.846768 5.742862 + 149 (A2)--V 4.865733 5.242319 + 150 (E)--V 4.966775 5.459049 + 151 (E)--V 4.966775 5.459049 + 152 (E)--V 5.167177 5.928587 + 153 (E)--V 5.167177 5.928587 + 154 (A1)--V 5.187554 6.162852 + 155 (E)--V 5.490367 6.089995 + 156 (E)--V 5.490367 6.089995 + 157 (A1)--V 5.541740 7.546844 + 158 (A2)--V 5.645062 6.238605 + 159 (A1)--V 5.935183 7.364814 + 160 (E)--V 6.019669 6.957471 + 161 (E)--V 6.019669 6.957471 + 162 (E)--V 6.588425 7.583639 + 163 (E)--V 6.588425 7.583639 + 164 (A1)--V 7.468771 16.042667 + 165 (A1)--V 16.760460 39.415375 + Total kinetic energy from orbitals= 4.990297819462D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 Cl(35) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 22:44:28 2019, MaxMem= 13421772800 cpu: 9.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\C1H3Cl1\LOOS\04-Apr-2 + 019\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\C\Cl,1,1.798 + 85648\H,1,1.08881113,2,108.3077969\H,1,1.08881113,2,108.3077969,3,120. + ,0\H,1,1.08881113,2,108.3077969,3,240.,0\\Version=ES64L-G09RevD.01\Sta + te=1-A1\HF=-499.1486005\MP2=-499.5290645\MP3=-499.5589173\PUHF=-499.14 + 86005\PMP2-0=-499.5290645\MP4SDQ=-499.5595744\CCSD=-499.5590181\CCSD(T + )=-499.5754264\RMSD=2.058e-09\PG=C03V [C3(C1Cl1),3SGV(H1)]\\@ + + + DIATOMIC MOLECULES ARE PECULIAR BECAUSE THEY ONLY HAVE TWO ENDS, + AND THESE ENDS ARE VERY CLOSE TOGETHER. + KLAUS RUEDENBERG, REV.MOD.PHYS. PG 176, 32, (1960) + Job cpu time: 0 days 7 hours 9 minutes 12.5 seconds. + File lengths (MBytes): RWF= 966 Int= 0 D2E= 0 Chk= 3 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 22:44:28 2019. diff --git a/G09/Large_core/Molecules/avtz/CH3SH.out b/G09/Large_core/Molecules/avtz/CH3SH.out new file mode 100644 index 0000000..56f62f0 --- /dev/null +++ b/G09/Large_core/Molecules/avtz/CH3SH.out @@ -0,0 +1,19632 @@ + Entering Gaussian System, Link 0=g09 + Input=CH3SH.inp + Output=CH3SH.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-119373.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 119374. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 22:44:28 2019, MaxMem= 13421772800 cpu: 2.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + S 1 CS + H 2 SH 1 CSH + H 1 CHA 2 HACS 3 180. 0 + X 1 1. 2 XCS 3 0. 0 + H 1 CHB 5 HALF 2 90. 0 + H 1 CHB 5 HALF 2 -90. 0 + Variables: + CS 1.82939 + SH 1.34584 + CHA 1.0914 + CHB 1.0907 + CSH 97.10359 + HACS 106.02326 + XCS 129.48465 + HALF 55.21416 + + NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 + IAtWgt= 12 32 1 1 1 1 + AtmWgt= 12.0000000 31.9720718 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 16.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Thu Apr 4 22:44:28 2019, MaxMem= 13421772800 cpu: 1.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 16 0 0.000000 0.000000 1.829390 + 3 1 0 1.335512 0.000000 1.995822 + 4 1 0 -1.048998 0.000000 -0.301256 + 5 1 0 0.480253 0.895780 -0.395674 + 6 1 0 0.480253 -0.895780 -0.395674 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 S 1.829390 0.000000 + 3 H 2.401437 1.345843 0.000000 + 4 H 1.091399 2.374879 3.310960 0.000000 + 5 H 1.090698 2.446217 2.693166 1.774808 0.000000 + 6 H 1.090698 2.446217 2.693166 1.774808 1.791560 + 6 + 6 H 0.000000 + Stoichiometry CH4S + Framework group CS[SG(CH2S),X(H2)] + Deg. of freedom 8 + Full point group CS NOp 2 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup CS NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.047962 1.160518 0.000000 + 2 16 0 -0.047962 -0.668872 0.000000 + 3 1 0 1.287550 -0.835304 0.000000 + 4 1 0 -1.096960 1.461774 0.000000 + 5 1 0 0.432291 1.556192 0.895780 + 6 1 0 0.432291 1.556192 -0.895780 + --------------------------------------------------------------------- + Rotational constants (GHZ): 102.6550132 12.7717235 12.2491091 + Leave Link 202 at Thu Apr 4 22:44:28 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 16 primitive shells out of 138 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 -0.090635670085 2.193060453655 0.000000000000 + 0.8236000000D+04 0.5419783203D-03 + 0.1235000000D+04 0.4192873817D-02 + 0.2808000000D+03 0.2152216205D-01 + 0.7927000000D+02 0.8353432195D-01 + 0.2559000000D+02 0.2395828457D+00 + 0.8997000000D+01 0.4428528419D+00 + 0.3319000000D+01 0.3517995618D+00 + Atom C1 Shell 2 S 6 bf 2 - 2 -0.090635670085 2.193060453655 0.000000000000 + 0.2808000000D+03 -0.5949224937D-04 + 0.7927000000D+02 -0.1148158310D-02 + 0.2559000000D+02 -0.1001913745D-01 + 0.8997000000D+01 -0.6121949230D-01 + 0.3319000000D+01 -0.1732698541D+00 + 0.3643000000D+00 0.1072915192D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 -0.090635670085 2.193060453655 0.000000000000 + 0.9059000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 -0.090635670085 2.193060453655 0.000000000000 + 0.1285000000D+00 0.1000000000D+01 + Atom C1 Shell 5 S 1 bf 5 - 5 -0.090635670085 2.193060453655 0.000000000000 + 0.4402000000D-01 0.1000000000D+01 + Atom C1 Shell 6 P 3 bf 6 - 8 -0.090635670085 2.193060453655 0.000000000000 + 0.1871000000D+02 0.3942638716D-01 + 0.4133000000D+01 0.2440889849D+00 + 0.1200000000D+01 0.8154920089D+00 + Atom C1 Shell 7 P 1 bf 9 - 11 -0.090635670085 2.193060453655 0.000000000000 + 0.3827000000D+00 0.1000000000D+01 + Atom C1 Shell 8 P 1 bf 12 - 14 -0.090635670085 2.193060453655 0.000000000000 + 0.1209000000D+00 0.1000000000D+01 + Atom C1 Shell 9 P 1 bf 15 - 17 -0.090635670085 2.193060453655 0.000000000000 + 0.3569000000D-01 0.1000000000D+01 + Atom C1 Shell 10 D 1 bf 18 - 22 -0.090635670085 2.193060453655 0.000000000000 + 0.1097000000D+01 0.1000000000D+01 + Atom C1 Shell 11 D 1 bf 23 - 27 -0.090635670085 2.193060453655 0.000000000000 + 0.3180000000D+00 0.1000000000D+01 + Atom C1 Shell 12 D 1 bf 28 - 32 -0.090635670085 2.193060453655 0.000000000000 + 0.1000000000D+00 0.1000000000D+01 + Atom C1 Shell 13 F 1 bf 33 - 39 -0.090635670085 2.193060453655 0.000000000000 + 0.7610000000D+00 0.1000000000D+01 + Atom C1 Shell 14 F 1 bf 40 - 46 -0.090635670085 2.193060453655 0.000000000000 + 0.2680000000D+00 0.1000000000D+01 + Atom S2 Shell 15 S 11 bf 47 - 47 -0.090635670085 -1.263985693276 0.000000000000 + 0.3741000000D+06 0.5425113228D-04 + 0.5605000000D+05 0.4211790315D-03 + 0.1276000000D+05 0.2208660086D-02 + 0.3615000000D+04 0.9199598750D-02 + 0.1183000000D+04 0.3213735190D-01 + 0.4288000000D+03 0.9474510879D-01 + 0.1678000000D+03 0.2238325198D+00 + 0.6947000000D+02 0.3748153925D+00 + 0.2984000000D+02 0.3296923919D+00 + 0.1272000000D+02 0.8466651172D-01 + 0.5244000000D+01 -0.1203631365D-02 + Atom S2 Shell 16 S 9 bf 48 - 48 -0.090635670085 -1.263985693276 0.000000000000 + 0.3615000000D+04 -0.6417861173D-05 + 0.1183000000D+04 -0.1906784738D-03 + 0.4288000000D+03 -0.1488973130D-02 + 0.1678000000D+03 -0.1015373592D-01 + 0.6947000000D+02 -0.4321086128D-01 + 0.2984000000D+02 -0.1051992395D+00 + 0.1272000000D+02 0.3204684289D-01 + 0.5244000000D+01 0.5225213045D+00 + 0.2219000000D+01 0.5465588535D+00 + Atom S2 Shell 17 S 8 bf 49 - 49 -0.090635670085 -1.263985693276 0.000000000000 + 0.1183000000D+04 0.4301058736D-05 + 0.1678000000D+03 0.2119665796D-03 + 0.6947000000D+02 0.8527390273D-03 + 0.2984000000D+02 0.4419341710D-02 + 0.1272000000D+02 -0.1086181378D-02 + 0.5244000000D+01 -0.7362011711D-01 + 0.2219000000D+01 -0.3499851706D+00 + 0.3490000000D+00 0.1160022394D+01 + Atom S2 Shell 18 S 1 bf 50 - 50 -0.090635670085 -1.263985693276 0.000000000000 + 0.7767000000D+00 0.1000000000D+01 + Atom S2 Shell 19 S 1 bf 51 - 51 -0.090635670085 -1.263985693276 0.000000000000 + 0.1322000000D+00 0.1000000000D+01 + Atom S2 Shell 20 S 1 bf 52 - 52 -0.090635670085 -1.263985693276 0.000000000000 + 0.4970000000D-01 0.1000000000D+01 + Atom S2 Shell 21 P 6 bf 53 - 55 -0.090635670085 -1.263985693276 0.000000000000 + 0.5744000000D+03 0.2495012134D-02 + 0.1358000000D+03 0.1985550782D-01 + 0.4319000000D+02 0.9117959218D-01 + 0.1587000000D+02 0.2622309055D+00 + 0.6208000000D+01 0.4468316811D+00 + 0.2483000000D+01 0.3655010168D+00 + Atom S2 Shell 22 P 6 bf 56 - 58 -0.090635670085 -1.263985693276 0.000000000000 + 0.1358000000D+03 -0.7091748681D-05 + 0.4319000000D+02 -0.1065836619D-02 + 0.1587000000D+02 -0.5910788532D-02 + 0.6208000000D+01 -0.2268816359D-01 + 0.2483000000D+01 -0.1079400613D-01 + 0.3229000000D+00 0.1005933734D+01 + Atom S2 Shell 23 P 1 bf 59 - 61 -0.090635670085 -1.263985693276 0.000000000000 + 0.8688000000D+00 0.1000000000D+01 + Atom S2 Shell 24 P 1 bf 62 - 64 -0.090635670085 -1.263985693276 0.000000000000 + 0.1098000000D+00 0.1000000000D+01 + Atom S2 Shell 25 P 1 bf 65 - 67 -0.090635670085 -1.263985693276 0.000000000000 + 0.3510000000D-01 0.1000000000D+01 + Atom S2 Shell 26 D 1 bf 68 - 72 -0.090635670085 -1.263985693276 0.000000000000 + 0.2690000000D+00 0.1000000000D+01 + Atom S2 Shell 27 D 1 bf 73 - 77 -0.090635670085 -1.263985693276 0.000000000000 + 0.8190000000D+00 0.1000000000D+01 + Atom S2 Shell 28 D 1 bf 78 - 82 -0.090635670085 -1.263985693276 0.000000000000 + 0.1010000000D+00 0.1000000000D+01 + Atom S2 Shell 29 F 1 bf 83 - 89 -0.090635670085 -1.263985693276 0.000000000000 + 0.5570000000D+00 0.1000000000D+01 + Atom S2 Shell 30 F 1 bf 90 - 96 -0.090635670085 -1.263985693276 0.000000000000 + 0.2180000000D+00 0.1000000000D+01 + Atom H3 Shell 31 S 3 bf 97 - 97 2.433116402610 -1.578496271018 0.000000000000 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H3 Shell 32 S 1 bf 98 - 98 2.433116402610 -1.578496271018 0.000000000000 + 0.3258000000D+00 0.1000000000D+01 + Atom H3 Shell 33 S 1 bf 99 - 99 2.433116402610 -1.578496271018 0.000000000000 + 0.1027000000D+00 0.1000000000D+01 + Atom H3 Shell 34 S 1 bf 100 - 100 2.433116402610 -1.578496271018 0.000000000000 + 0.2526000000D-01 0.1000000000D+01 + Atom H3 Shell 35 P 1 bf 101 - 103 2.433116402610 -1.578496271018 0.000000000000 + 0.1407000000D+01 0.1000000000D+01 + Atom H3 Shell 36 P 1 bf 104 - 106 2.433116402610 -1.578496271018 0.000000000000 + 0.3880000000D+00 0.1000000000D+01 + Atom H3 Shell 37 P 1 bf 107 - 109 2.433116402610 -1.578496271018 0.000000000000 + 0.1020000000D+00 0.1000000000D+01 + Atom H3 Shell 38 D 1 bf 110 - 114 2.433116402610 -1.578496271018 0.000000000000 + 0.1057000000D+01 0.1000000000D+01 + Atom H3 Shell 39 D 1 bf 115 - 119 2.433116402610 -1.578496271018 0.000000000000 + 0.2470000000D+00 0.1000000000D+01 + Atom H4 Shell 40 S 3 bf 120 - 120 -2.072954395657 2.762352079608 0.000000000000 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H4 Shell 41 S 1 bf 121 - 121 -2.072954395657 2.762352079608 0.000000000000 + 0.3258000000D+00 0.1000000000D+01 + Atom H4 Shell 42 S 1 bf 122 - 122 -2.072954395657 2.762352079608 0.000000000000 + 0.1027000000D+00 0.1000000000D+01 + Atom H4 Shell 43 S 1 bf 123 - 123 -2.072954395657 2.762352079608 0.000000000000 + 0.2526000000D-01 0.1000000000D+01 + Atom H4 Shell 44 P 1 bf 124 - 126 -2.072954395657 2.762352079608 0.000000000000 + 0.1407000000D+01 0.1000000000D+01 + Atom H4 Shell 45 P 1 bf 127 - 129 -2.072954395657 2.762352079608 0.000000000000 + 0.3880000000D+00 0.1000000000D+01 + Atom H4 Shell 46 P 1 bf 130 - 132 -2.072954395657 2.762352079608 0.000000000000 + 0.1020000000D+00 0.1000000000D+01 + Atom H4 Shell 47 D 1 bf 133 - 137 -2.072954395657 2.762352079608 0.000000000000 + 0.1057000000D+01 0.1000000000D+01 + Atom H4 Shell 48 D 1 bf 138 - 142 -2.072954395657 2.762352079608 0.000000000000 + 0.2470000000D+00 0.1000000000D+01 + Atom H5 Shell 49 S 3 bf 143 - 143 0.816911367463 2.940776280946 1.692778433249 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H5 Shell 50 S 1 bf 144 - 144 0.816911367463 2.940776280946 1.692778433249 + 0.3258000000D+00 0.1000000000D+01 + Atom H5 Shell 51 S 1 bf 145 - 145 0.816911367463 2.940776280946 1.692778433249 + 0.1027000000D+00 0.1000000000D+01 + Atom H5 Shell 52 S 1 bf 146 - 146 0.816911367463 2.940776280946 1.692778433249 + 0.2526000000D-01 0.1000000000D+01 + Atom H5 Shell 53 P 1 bf 147 - 149 0.816911367463 2.940776280946 1.692778433249 + 0.1407000000D+01 0.1000000000D+01 + Atom H5 Shell 54 P 1 bf 150 - 152 0.816911367463 2.940776280946 1.692778433249 + 0.3880000000D+00 0.1000000000D+01 + Atom H5 Shell 55 P 1 bf 153 - 155 0.816911367463 2.940776280946 1.692778433249 + 0.1020000000D+00 0.1000000000D+01 + Atom H5 Shell 56 D 1 bf 156 - 160 0.816911367463 2.940776280946 1.692778433249 + 0.1057000000D+01 0.1000000000D+01 + Atom H5 Shell 57 D 1 bf 161 - 165 0.816911367463 2.940776280946 1.692778433249 + 0.2470000000D+00 0.1000000000D+01 + Atom H6 Shell 58 S 3 bf 166 - 166 0.816911367463 2.940776280946 -1.692778433249 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H6 Shell 59 S 1 bf 167 - 167 0.816911367463 2.940776280946 -1.692778433249 + 0.3258000000D+00 0.1000000000D+01 + Atom H6 Shell 60 S 1 bf 168 - 168 0.816911367463 2.940776280946 -1.692778433249 + 0.1027000000D+00 0.1000000000D+01 + Atom H6 Shell 61 S 1 bf 169 - 169 0.816911367463 2.940776280946 -1.692778433249 + 0.2526000000D-01 0.1000000000D+01 + Atom H6 Shell 62 P 1 bf 170 - 172 0.816911367463 2.940776280946 -1.692778433249 + 0.1407000000D+01 0.1000000000D+01 + Atom H6 Shell 63 P 1 bf 173 - 175 0.816911367463 2.940776280946 -1.692778433249 + 0.3880000000D+00 0.1000000000D+01 + Atom H6 Shell 64 P 1 bf 176 - 178 0.816911367463 2.940776280946 -1.692778433249 + 0.1020000000D+00 0.1000000000D+01 + Atom H6 Shell 65 D 1 bf 179 - 183 0.816911367463 2.940776280946 -1.692778433249 + 0.1057000000D+01 0.1000000000D+01 + Atom H6 Shell 66 D 1 bf 184 - 188 0.816911367463 2.940776280946 -1.692778433249 + 0.2470000000D+00 0.1000000000D+01 + There are 138 symmetry adapted cartesian basis functions of A' symmetry. + There are 76 symmetry adapted cartesian basis functions of A" symmetry. + There are 118 symmetry adapted basis functions of A' symmetry. + There are 70 symmetry adapted basis functions of A" symmetry. + 188 basis functions, 294 primitive gaussians, 214 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 56.0459244567 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 22:44:28 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 188 RedAO= T EigKep= 8.04D-05 NBF= 118 70 + NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 118 70 + Leave Link 302 at Thu Apr 4 22:44:29 2019, MaxMem= 13421772800 cpu: 5.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 22:44:29 2019, MaxMem= 13421772800 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.53D-02 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -437.526780576688 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") + (A') (A') (A") + Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') + (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') + (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') + (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") + (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') + (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") + (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") + (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') + (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") + (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") + (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') + (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") + (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') + (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") + (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') + (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') + (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') + (A") (A") (A') (A') (A') + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Thu Apr 4 22:44:29 2019, MaxMem= 13421772800 cpu: 8.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=238114873. + IVT= 162882 IEndB= 162882 NGot= 13421772800 MDV= 13262962817 + LenX= 13262962817 LenY= 13262916580 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -437.637397614644 + DIIS: error= 3.06D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -437.637397614644 IErMin= 1 ErrMin= 3.06D-02 + ErrMax= 3.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-01 BMatP= 2.43D-01 + IDIUse=3 WtCom= 6.94D-01 WtEn= 3.06D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.481 Goal= None Shift= 0.000 + GapD= 0.481 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=1.86D-03 MaxDP=7.68D-02 OVMax= 1.31D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -437.734819907231 Delta-E= -0.097422292587 Rises=F Damp=F + DIIS: error= 1.15D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -437.734819907231 IErMin= 2 ErrMin= 1.15D-02 + ErrMax= 1.15D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-02 BMatP= 2.43D-01 + IDIUse=3 WtCom= 8.85D-01 WtEn= 1.15D-01 + Coeff-Com: 0.169D+00 0.831D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.150D+00 0.850D+00 + Gap= 0.395 Goal= None Shift= 0.000 + RMSDP=7.44D-04 MaxDP=2.90D-02 DE=-9.74D-02 OVMax= 5.15D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -437.755152774108 Delta-E= -0.020332866877 Rises=F Damp=F + DIIS: error= 3.84D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -437.755152774108 IErMin= 3 ErrMin= 3.84D-03 + ErrMax= 3.84D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-03 BMatP= 2.35D-02 + IDIUse=3 WtCom= 9.62D-01 WtEn= 3.84D-02 + Coeff-Com: -0.174D-01 0.198D+00 0.820D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.167D-01 0.190D+00 0.827D+00 + Gap= 0.389 Goal= None Shift= 0.000 + RMSDP=1.83D-04 MaxDP=7.88D-03 DE=-2.03D-02 OVMax= 1.50D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -437.757282730300 Delta-E= -0.002129956191 Rises=F Damp=F + DIIS: error= 5.71D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -437.757282730300 IErMin= 4 ErrMin= 5.71D-04 + ErrMax= 5.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-05 BMatP= 2.03D-03 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.71D-03 + Coeff-Com: -0.544D-03-0.387D-01-0.661D-01 0.111D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.541D-03-0.385D-01-0.657D-01 0.110D+01 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=2.90D-05 MaxDP=8.73D-04 DE=-2.13D-03 OVMax= 2.72D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -437.757332777538 Delta-E= -0.000050047239 Rises=F Damp=F + DIIS: error= 1.25D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -437.757332777538 IErMin= 5 ErrMin= 1.25D-04 + ErrMax= 1.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-06 BMatP= 2.39D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 + Coeff-Com: 0.796D-03-0.959D-02-0.422D-01-0.104D+00 0.115D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.795D-03-0.958D-02-0.421D-01-0.104D+00 0.115D+01 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=1.10D-05 MaxDP=3.59D-04 DE=-5.00D-05 OVMax= 9.71D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -437.757337510492 Delta-E= -0.000004732954 Rises=F Damp=F + DIIS: error= 3.35D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -437.757337510492 IErMin= 6 ErrMin= 3.35D-05 + ErrMax= 3.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.75D-08 BMatP= 1.60D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.120D-03 0.174D-02 0.343D-02-0.398D-01-0.862D-01 0.112D+01 + Coeff: 0.120D-03 0.174D-02 0.343D-02-0.398D-01-0.862D-01 0.112D+01 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=2.68D-06 MaxDP=6.90D-05 DE=-4.73D-06 OVMax= 2.55D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -437.757337752669 Delta-E= -0.000000242177 Rises=F Damp=F + DIIS: error= 8.45D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -437.757337752669 IErMin= 7 ErrMin= 8.45D-06 + ErrMax= 8.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-09 BMatP= 6.75D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.949D-04 0.813D-04 0.168D-02 0.168D-01-0.424D-01-0.301D+00 + Coeff-Com: 0.132D+01 + Coeff: -0.949D-04 0.813D-04 0.168D-02 0.168D-01-0.424D-01-0.301D+00 + Coeff: 0.132D+01 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=9.69D-07 MaxDP=2.68D-05 DE=-2.42D-07 OVMax= 8.96D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -437.757337773555 Delta-E= -0.000000020886 Rises=F Damp=F + DIIS: error= 1.70D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -437.757337773555 IErMin= 8 ErrMin= 1.70D-06 + ErrMax= 1.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-10 BMatP= 5.29D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.477D-06-0.141D-03-0.420D-03 0.135D-02 0.118D-01-0.691D-01 + Coeff-Com: -0.375D-01 0.109D+01 + Coeff: 0.477D-06-0.141D-03-0.420D-03 0.135D-02 0.118D-01-0.691D-01 + Coeff: -0.375D-01 0.109D+01 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=1.93D-07 MaxDP=4.86D-06 DE=-2.09D-08 OVMax= 2.10D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -437.757337774703 Delta-E= -0.000000001149 Rises=F Damp=F + DIIS: error= 5.15D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -437.757337774703 IErMin= 9 ErrMin= 5.15D-07 + ErrMax= 5.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-11 BMatP= 3.19D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.720D-05 0.438D-04 0.121D-04-0.236D-02 0.219D-02 0.443D-01 + Coeff-Com: -0.132D+00-0.163D+00 0.125D+01 + Coeff: 0.720D-05 0.438D-04 0.121D-04-0.236D-02 0.219D-02 0.443D-01 + Coeff: -0.132D+00-0.163D+00 0.125D+01 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=5.75D-08 MaxDP=1.58D-06 DE=-1.15D-09 OVMax= 7.76D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -437.757337774820 Delta-E= -0.000000000117 Rises=F Damp=F + DIIS: error= 1.02D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -437.757337774820 IErMin=10 ErrMin= 1.02D-07 + ErrMax= 1.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-12 BMatP= 3.11D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.562D-06 0.225D-05 0.229D-04 0.103D-03-0.588D-03-0.108D-02 + Coeff-Com: 0.155D-01-0.471D-01-0.918D-01 0.113D+01 + Coeff: -0.562D-06 0.225D-05 0.229D-04 0.103D-03-0.588D-03-0.108D-02 + Coeff: 0.155D-01-0.471D-01-0.918D-01 0.113D+01 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=1.44D-08 MaxDP=4.76D-07 DE=-1.17D-10 OVMax= 1.41D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -437.757337774820 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 3.81D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=10 EnMin= -437.757337774820 IErMin=11 ErrMin= 3.81D-08 + ErrMax= 3.81D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-14 BMatP= 1.16D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.474D-06-0.181D-05 0.326D-05 0.128D-03-0.169D-03-0.238D-02 + Coeff-Com: 0.786D-02 0.523D-02-0.686D-01 0.434D-01 0.101D+01 + Coeff: -0.474D-06-0.181D-05 0.326D-05 0.128D-03-0.169D-03-0.238D-02 + Coeff: 0.786D-02 0.523D-02-0.686D-01 0.434D-01 0.101D+01 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=3.23D-09 MaxDP=9.73D-08 DE= 1.14D-13 OVMax= 2.32D-07 + + SCF Done: E(ROHF) = -437.757337775 A.U. after 11 cycles + NFock= 11 Conv=0.32D-08 -V/T= 2.0003 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 4.376213875310D+02 PE=-1.152188589380D+03 EE= 2.207639396178D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Thu Apr 4 22:44:34 2019, MaxMem= 13421772800 cpu: 102.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.53D-02 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 4.84D-04 + Largest core mixing into a valence orbital is 9.06D-05 + Largest valence mixing into a core orbital is 4.84D-04 + Largest core mixing into a valence orbital is 9.06D-05 + Range of M.O.s used for correlation: 7 188 + NBasis= 188 NAE= 13 NBE= 13 NFC= 6 NFV= 0 + NROrb= 182 NOA= 7 NOB= 7 NVA= 175 NVB= 175 + + **** Warning!!: The largest alpha MO coefficient is 0.36061914D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.36061914D+02 + + Singles contribution to E2= -0.1509740373D-13 + Leave Link 801 at Thu Apr 4 22:44:35 2019, MaxMem= 13421772800 cpu: 22.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 13420621345 + LASXX= 10302783 LTotXX= 10302783 LenRXX= 20805252 + LTotAB= 10502469 MaxLAS= 23865842 LenRXY= 0 + NonZer= 31108035 LenScr= 47185920 LnRSAI= 23865842 + LnScr1= 36241408 LExtra= 0 Total= 128098422 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 13420621345 + LASXX= 10302783 LTotXX= 10302783 LenRXX= 20011667 + LTotAB= 9708884 MaxLAS= 23865842 LenRXY= 0 + NonZer= 30314450 LenScr= 46137344 LnRSAI= 23865842 + LnScr1= 36241408 LExtra= 0 Total= 126256261 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1571010646D-01 E2= -0.3943850067D-01 + alpha-beta T2 = 0.1029080274D+00 E2= -0.2918591478D+00 + beta-beta T2 = 0.1571010646D-01 E2= -0.3943850067D-01 + ANorm= 0.1065048469D+01 + E2 = -0.3707361492D+00 EUMP2 = -0.43812807392400D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.43775733777D+03 E(PMP2)= -0.43812807392D+03 + Leave Link 804 at Thu Apr 4 22:44:43 2019, MaxMem= 13421772800 cpu: 199.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=237953677. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.42263583D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.1132714D-01 conv= 1.00D-05. + RLE energy= -0.3607729671 + E3= -0.32025255D-01 EROMP3= -0.43816009918D+03 + E4(SDQ)= -0.13737423D-02 ROMP4(SDQ)= -0.43816147292D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.36049782 E(Corr)= -438.11783560 + NORM(A)= 0.10609861D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.7541464D-01 conv= 1.00D-05. + RLE energy= -0.3694811525 + DE(Corr)= -0.39198996 E(CORR)= -438.14932773 Delta=-3.15D-02 + NORM(A)= 0.10642069D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.7528580D-01 conv= 1.00D-05. + RLE energy= -0.3882692851 + DE(Corr)= -0.39447841 E(CORR)= -438.15181618 Delta=-2.49D-03 + NORM(A)= 0.10725325D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.8125684D-01 conv= 1.00D-05. + RLE energy= -0.4028676753 + DE(Corr)= -0.39919888 E(CORR)= -438.15653665 Delta=-4.72D-03 + NORM(A)= 0.10805261D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.3309896D-02 conv= 1.00D-05. + RLE energy= -0.4040465734 + DE(Corr)= -0.40345426 E(CORR)= -438.16079203 Delta=-4.26D-03 + NORM(A)= 0.10813037D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.8524162D-03 conv= 1.00D-05. + RLE energy= -0.4036887508 + DE(Corr)= -0.40378138 E(CORR)= -438.16111916 Delta=-3.27D-04 + NORM(A)= 0.10811211D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 8.7820498D-04 conv= 1.00D-05. + RLE energy= -0.4036888020 + DE(Corr)= -0.40368779 E(CORR)= -438.16102556 Delta= 9.36D-05 + NORM(A)= 0.10811270D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.6647727D-04 conv= 1.00D-05. + RLE energy= -0.4036896439 + DE(Corr)= -0.40369068 E(CORR)= -438.16102846 Delta=-2.89D-06 + NORM(A)= 0.10811264D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.3329279D-04 conv= 1.00D-05. + RLE energy= -0.4036890709 + DE(Corr)= -0.40368913 E(CORR)= -438.16102691 Delta= 1.55D-06 + NORM(A)= 0.10811262D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.2314562D-05 conv= 1.00D-05. + RLE energy= -0.4036893186 + DE(Corr)= -0.40368917 E(CORR)= -438.16102695 Delta=-4.23D-08 + NORM(A)= 0.10811264D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.5346340D-05 conv= 1.00D-05. + RLE energy= -0.4036891967 + DE(Corr)= -0.40368921 E(CORR)= -438.16102698 Delta=-3.34D-08 + NORM(A)= 0.10811264D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.8643435D-06 conv= 1.00D-05. + RLE energy= -0.4036892395 + DE(Corr)= -0.40368922 E(CORR)= -438.16102700 Delta=-1.82D-08 + NORM(A)= 0.10811265D+01 + CI/CC converged in 12 iterations to DelEn=-1.82D-08 Conv= 1.00D-07 ErrA1= 5.86D-06 Conv= 1.00D-05 + Largest amplitude= 2.69D-02 + Time for triples= 35188.24 seconds. + T4(CCSD)= -0.16900896D-01 + T5(CCSD)= 0.31644072D-03 + CCSD(T)= -0.43817761145D+03 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 23:13:54 2019, MaxMem= 13421772800 cpu: 40539.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") + (A') (A') (A") + Virtual (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') + (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') + (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') + (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") + (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') + (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") + (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") + (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') + (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") + (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') + (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') + (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") + (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') + (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") + (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") + (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') + (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') + (A") (A") (A') (A') (A') + The electronic state is 1-A'. + Alpha occ. eigenvalues -- -91.95464 -11.26058 -8.95536 -6.63672 -6.63573 + Alpha occ. eigenvalues -- -6.63468 -1.03413 -0.86672 -0.60649 -0.59150 + Alpha occ. eigenvalues -- -0.52667 -0.45867 -0.35778 + Alpha virt. eigenvalues -- 0.02935 0.04082 0.04693 0.05101 0.08501 + Alpha virt. eigenvalues -- 0.09795 0.11554 0.11645 0.13351 0.13569 + Alpha virt. eigenvalues -- 0.13922 0.17442 0.19726 0.21009 0.21814 + Alpha virt. eigenvalues -- 0.24335 0.26188 0.26888 0.28662 0.28736 + Alpha virt. eigenvalues -- 0.32137 0.33241 0.33387 0.34381 0.36962 + Alpha virt. eigenvalues -- 0.37746 0.39052 0.39097 0.40617 0.40619 + Alpha virt. eigenvalues -- 0.41753 0.42910 0.43893 0.43943 0.45234 + Alpha virt. eigenvalues -- 0.46230 0.48066 0.49631 0.49842 0.63567 + Alpha virt. eigenvalues -- 0.63601 0.66040 0.67656 0.69303 0.71086 + Alpha virt. eigenvalues -- 0.73097 0.76764 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C -0.785901 0.000000 + 2 S -0.235387 0.000000 + 3 H 0.143136 0.000000 + 4 H 0.307909 0.000000 + 5 H 0.285121 0.000000 + 6 H 0.285121 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.092251 0.000000 + 2 S -0.092251 0.000000 + Electronic spatial extent (au): = 145.9709 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.7580 Y= 1.4985 Z= 0.0000 Tot= 1.6793 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -19.3514 YY= -20.5760 ZZ= -22.8442 + XY= -1.2900 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.5725 YY= 0.3478 ZZ= -1.9203 + XY= -1.2900 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.8809 YYY= 0.1094 ZZZ= 0.0000 XYY= 1.4151 + XXY= 0.0151 XXZ= 0.0000 XZZ= 0.8900 YZZ= 2.9658 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -34.8599 YYYY= -136.8867 ZZZZ= -37.6133 XXXY= -0.8475 + XXXZ= 0.0000 YYYX= 0.6314 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -27.8947 XXZZ= -12.9512 YYZZ= -29.5559 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.6766 + N-N= 5.604592445669D+01 E-N=-1.152188590162D+03 KE= 4.376213875310D+02 + Symmetry A' KE= 3.970292148791D+02 + Symmetry A" KE= 4.059217265186D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -91.954637 121.178237 + 2 O -11.260581 16.021622 + 3 O -8.955360 18.707902 + 4 O -6.636722 17.568089 + 5 O -6.635726 17.584345 + 6 O -6.634680 17.614508 + 7 O -1.034128 1.633277 + 8 O -0.866722 1.734174 + 9 O -0.606494 1.074949 + 10 O -0.591495 0.981651 + 11 O -0.526667 1.337528 + 12 O -0.458672 1.674484 + 13 O -0.357776 1.699927 + 14 V 0.029347 0.083775 + 15 V 0.040817 0.074845 + 16 V 0.046935 0.064076 + 17 V 0.051011 0.084674 + 18 V 0.085007 0.141978 + 19 V 0.097952 0.145590 + 20 V 0.115542 0.150166 + 21 V 0.116455 0.174610 + 22 V 0.133512 0.181956 + 23 V 0.135690 0.359744 + 24 V 0.139219 0.283213 + 25 V 0.174423 0.528102 + 26 V 0.197263 0.326510 + 27 V 0.210088 0.849508 + 28 V 0.218136 0.436908 + 29 V 0.243346 0.473866 + 30 V 0.261883 0.385892 + 31 V 0.268880 0.524159 + 32 V 0.286615 0.365415 + 33 V 0.287359 0.432652 + 34 V 0.321372 0.449246 + 35 V 0.332408 0.501743 + 36 V 0.333870 0.406053 + 37 V 0.343814 0.413409 + 38 V 0.369616 0.559805 + 39 V 0.377457 0.623037 + 40 V 0.390522 0.568599 + 41 V 0.390974 0.648280 + 42 V 0.406165 0.501437 + 43 V 0.406192 0.707365 + 44 V 0.417529 0.714806 + 45 V 0.429105 0.973055 + 46 V 0.438927 0.692061 + 47 V 0.439431 0.695523 + 48 V 0.452335 0.700539 + 49 V 0.462302 0.589047 + 50 V 0.480657 0.601206 + 51 V 0.496315 0.638492 + 52 V 0.498420 0.663730 + 53 V 0.635668 1.142701 + 54 V 0.636009 0.923926 + 55 V 0.660404 1.412059 + 56 V 0.676557 1.057491 + 57 V 0.693025 1.035178 + 58 V 0.710860 1.038933 + 59 V 0.730969 1.111113 + 60 V 0.767636 1.573486 + 61 V 0.798729 1.259673 + 62 V 0.815953 1.311764 + 63 V 0.836223 1.146283 + 64 V 0.842944 1.384833 + 65 V 0.857111 1.139831 + 66 V 0.867045 1.382857 + 67 V 0.870054 1.017436 + 68 V 0.892888 1.321437 + 69 V 0.913312 1.104195 + 70 V 0.934386 1.118543 + 71 V 0.943411 1.253867 + 72 V 0.958010 1.381967 + 73 V 0.977839 1.209417 + 74 V 0.980829 1.262685 + 75 V 0.993117 1.658242 + 76 V 1.014107 1.325224 + 77 V 1.021120 1.289558 + 78 V 1.029763 1.117933 + 79 V 1.072706 1.209964 + 80 V 1.078270 1.206918 + 81 V 1.086821 1.209551 + 82 V 1.095265 1.216639 + 83 V 1.108020 1.283024 + 84 V 1.120871 1.221589 + 85 V 1.167764 1.259995 + 86 V 1.171833 1.260313 + 87 V 1.197941 1.317354 + 88 V 1.213856 1.286232 + 89 V 1.251796 1.366284 + 90 V 1.266313 1.399073 + 91 V 1.295787 1.370456 + 92 V 1.312020 1.496909 + 93 V 1.339878 1.882593 + 94 V 1.348274 1.727127 + 95 V 1.386765 1.830562 + 96 V 1.391665 1.764200 + 97 V 1.472378 1.856338 + 98 V 1.572852 2.282018 + 99 V 1.583085 1.888812 + 100 V 1.616111 2.493156 + 101 V 1.632991 1.933650 + 102 V 1.637524 2.093751 + 103 V 1.653954 1.933948 + 104 V 1.669718 2.124953 + 105 V 1.682724 2.224489 + 106 V 1.693867 2.301824 + 107 V 1.701024 2.085911 + 108 V 1.741845 2.082336 + 109 V 1.759179 2.219053 + 110 V 1.798359 2.510475 + 111 V 1.884065 3.242185 + 112 V 1.928654 2.536908 + 113 V 1.934419 2.641192 + 114 V 1.987860 2.230605 + 115 V 2.013440 2.477870 + 116 V 2.066438 2.433551 + 117 V 2.128952 2.564276 + 118 V 2.152168 3.084155 + 119 V 2.178034 2.582980 + 120 V 2.182656 2.761285 + 121 V 2.210324 3.415531 + 122 V 2.286039 3.616553 + 123 V 2.347651 3.784344 + 124 V 2.386859 3.459597 + 125 V 2.450924 4.086243 + 126 V 2.493534 3.972811 + 127 V 2.538830 3.218430 + 128 V 2.570276 3.395018 + 129 V 2.633152 4.080867 + 130 V 2.652021 3.932351 + 131 V 2.693433 4.198537 + 132 V 2.745554 3.614028 + 133 V 2.802404 5.595932 + 134 V 3.006606 6.668961 + 135 V 3.062350 4.583015 + 136 V 3.069125 6.071160 + 137 V 3.346810 4.573469 + 138 V 3.349217 4.491931 + 139 V 3.508147 5.433613 + 140 V 3.521542 4.312559 + 141 V 3.575081 4.513152 + 142 V 3.585624 4.365401 + 143 V 3.589245 4.913946 + 144 V 3.607305 4.531655 + 145 V 3.640767 5.024448 + 146 V 3.765715 4.491491 + 147 V 3.786060 4.596875 + 148 V 3.916410 5.244493 + 149 V 3.928385 5.269092 + 150 V 3.991489 4.375985 + 151 V 4.002025 4.577593 + 152 V 4.067939 4.507693 + 153 V 4.094215 5.029163 + 154 V 4.100733 5.268092 + 155 V 4.115457 5.168951 + 156 V 4.154182 5.178769 + 157 V 4.187701 4.734641 + 158 V 4.235251 4.904704 + 159 V 4.356610 4.796622 + 160 V 4.437805 6.748925 + 161 V 4.457357 4.859195 + 162 V 4.471086 4.948087 + 163 V 4.498281 5.103248 + 164 V 4.532145 5.372524 + 165 V 4.537599 5.121226 + 166 V 4.650832 5.343582 + 167 V 4.737687 5.600485 + 168 V 4.750007 5.520725 + 169 V 4.789152 5.759423 + 170 V 4.888757 5.488942 + 171 V 4.901033 5.270434 + 172 V 4.951412 5.411241 + 173 V 4.988993 5.469924 + 174 V 5.124962 6.578033 + 175 V 5.162477 5.894240 + 176 V 5.224779 6.298959 + 177 V 5.300086 6.204157 + 178 V 5.528189 6.136034 + 179 V 5.547434 6.277483 + 180 V 5.562278 7.342374 + 181 V 5.601218 6.178734 + 182 V 5.946317 7.055144 + 183 V 6.047005 6.978975 + 184 V 6.060583 6.939528 + 185 V 6.607107 7.584785 + 186 V 6.650427 7.638640 + 187 V 7.606037 14.348872 + 188 V 16.861124 39.572753 + Total kinetic energy from orbitals= 4.376213875310D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 S(33) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + 6 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 S(33) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 23:13:54 2019, MaxMem= 13421772800 cpu: 11.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\C1H4S1\LOOS\04-Apr-20 + 19\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\C\S,1,1.82939 + 003\H,2,1.34584251,1,97.1035912\H,1,1.09139903,2,106.02325623,3,180.,0 + \X,1,1.,2,129.48465195,3,0.,0\H,1,1.09069821,5,55.21415843,2,90.,0\H,1 + ,1.09069821,5,55.21415843,2,-90.,0\\Version=ES64L-G09RevD.01\State=1-A + '\HF=-437.7573378\MP2=-438.1280739\MP3=-438.1600992\PUHF=-437.7573378\ + PMP2-0=-438.1280739\MP4SDQ=-438.1614729\CCSD=-438.161027\CCSD(T)=-438. + 1776115\RMSD=3.233e-09\PG=CS [SG(C1H2S1),X(H2)]\\@ + + + THERE IS NO CURE FOR BIRTH AND DEATH SAVE TO ENJOY THE INTERVAL. + + -- GEORGE SANTAYANA + Job cpu time: 0 days 11 hours 21 minutes 43.4 seconds. + File lengths (MBytes): RWF= 1431 Int= 0 D2E= 0 Chk= 4 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 23:13:54 2019. diff --git a/G09/Large_core/Molecules/avtz/CH4.out b/G09/Large_core/Molecules/avtz/CH4.out new file mode 100644 index 0000000..29952a6 --- /dev/null +++ b/G09/Large_core/Molecules/avtz/CH4.out @@ -0,0 +1,11066 @@ + Entering Gaussian System, Link 0=g09 + Input=CH4.inp + Output=CH4.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-119834.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 119835. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 23:13:54 2019, MaxMem= 13421772800 cpu: 1.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + H 1 RCH + H 1 RCH 2 109.47122 + H 1 RCH 2 109.47122 3 109.47122 1 + H 1 RCH 2 109.47122 3 109.47122 -1 + Variables: + RCH 1.09185 + + 5 tetrahedral angles replaced. + NAtoms= 5 NQM= 5 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + 5 tetrahedral angles replaced. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 + IAtWgt= 12 1 1 1 1 + AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Thu Apr 4 23:13:55 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.091854 + 3 1 0 1.029410 0.000000 -0.363951 + 4 1 0 -0.514705 0.891495 -0.363951 + 5 1 0 -0.514705 -0.891495 -0.363951 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.091854 0.000000 + 3 H 1.091854 1.782990 0.000000 + 4 H 1.091854 1.782990 1.782990 0.000000 + 5 H 1.091854 1.782990 1.782990 1.782990 0.000000 + Stoichiometry CH4 + Framework group TD[O(C),4C3(H)] + Deg. of freedom 1 + Full point group TD NOp 24 + Largest Abelian subgroup D2 NOp 4 + Largest concise Abelian subgroup D2 NOp 4 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 1 0 0.630382 0.630382 0.630382 + 3 1 0 -0.630382 -0.630382 0.630382 + 4 1 0 0.630382 -0.630382 -0.630382 + 5 1 0 -0.630382 0.630382 -0.630382 + --------------------------------------------------------------------- + Rotational constants (GHZ): 157.7371648 157.7371648 157.7371648 + Leave Link 202 at Thu Apr 4 23:13:55 2019, MaxMem= 13421772800 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 74 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.8236000000D+04 0.5419783203D-03 + 0.1235000000D+04 0.4192873817D-02 + 0.2808000000D+03 0.2152216205D-01 + 0.7927000000D+02 0.8353432195D-01 + 0.2559000000D+02 0.2395828457D+00 + 0.8997000000D+01 0.4428528419D+00 + 0.3319000000D+01 0.3517995618D+00 + Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.2808000000D+03 -0.5949224937D-04 + 0.7927000000D+02 -0.1148158310D-02 + 0.2559000000D+02 -0.1001913745D-01 + 0.8997000000D+01 -0.6121949230D-01 + 0.3319000000D+01 -0.1732698541D+00 + 0.3643000000D+00 0.1072915192D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.9059000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.1285000000D+00 0.1000000000D+01 + Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.4402000000D-01 0.1000000000D+01 + Atom C1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 + 0.1871000000D+02 0.3942638716D-01 + 0.4133000000D+01 0.2440889849D+00 + 0.1200000000D+01 0.8154920089D+00 + Atom C1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 + 0.3827000000D+00 0.1000000000D+01 + Atom C1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.1209000000D+00 0.1000000000D+01 + Atom C1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 + 0.3569000000D-01 0.1000000000D+01 + Atom C1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 + 0.1097000000D+01 0.1000000000D+01 + Atom C1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 + 0.3180000000D+00 0.1000000000D+01 + Atom C1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000 + 0.1000000000D+00 0.1000000000D+01 + Atom C1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000 + 0.7610000000D+00 0.1000000000D+01 + Atom C1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000 + 0.2680000000D+00 0.1000000000D+01 + Atom H2 Shell 15 S 3 bf 47 - 47 1.191249925884 1.191249925884 1.191249925884 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H2 Shell 16 S 1 bf 48 - 48 1.191249925884 1.191249925884 1.191249925884 + 0.3258000000D+00 0.1000000000D+01 + Atom H2 Shell 17 S 1 bf 49 - 49 1.191249925884 1.191249925884 1.191249925884 + 0.1027000000D+00 0.1000000000D+01 + Atom H2 Shell 18 S 1 bf 50 - 50 1.191249925884 1.191249925884 1.191249925884 + 0.2526000000D-01 0.1000000000D+01 + Atom H2 Shell 19 P 1 bf 51 - 53 1.191249925884 1.191249925884 1.191249925884 + 0.1407000000D+01 0.1000000000D+01 + Atom H2 Shell 20 P 1 bf 54 - 56 1.191249925884 1.191249925884 1.191249925884 + 0.3880000000D+00 0.1000000000D+01 + Atom H2 Shell 21 P 1 bf 57 - 59 1.191249925884 1.191249925884 1.191249925884 + 0.1020000000D+00 0.1000000000D+01 + Atom H2 Shell 22 D 1 bf 60 - 64 1.191249925884 1.191249925884 1.191249925884 + 0.1057000000D+01 0.1000000000D+01 + Atom H2 Shell 23 D 1 bf 65 - 69 1.191249925884 1.191249925884 1.191249925884 + 0.2470000000D+00 0.1000000000D+01 + Atom H3 Shell 24 S 3 bf 70 - 70 -1.191249925884 -1.191249925884 1.191249925884 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H3 Shell 25 S 1 bf 71 - 71 -1.191249925884 -1.191249925884 1.191249925884 + 0.3258000000D+00 0.1000000000D+01 + Atom H3 Shell 26 S 1 bf 72 - 72 -1.191249925884 -1.191249925884 1.191249925884 + 0.1027000000D+00 0.1000000000D+01 + Atom H3 Shell 27 S 1 bf 73 - 73 -1.191249925884 -1.191249925884 1.191249925884 + 0.2526000000D-01 0.1000000000D+01 + Atom H3 Shell 28 P 1 bf 74 - 76 -1.191249925884 -1.191249925884 1.191249925884 + 0.1407000000D+01 0.1000000000D+01 + Atom H3 Shell 29 P 1 bf 77 - 79 -1.191249925884 -1.191249925884 1.191249925884 + 0.3880000000D+00 0.1000000000D+01 + Atom H3 Shell 30 P 1 bf 80 - 82 -1.191249925884 -1.191249925884 1.191249925884 + 0.1020000000D+00 0.1000000000D+01 + Atom H3 Shell 31 D 1 bf 83 - 87 -1.191249925884 -1.191249925884 1.191249925884 + 0.1057000000D+01 0.1000000000D+01 + Atom H3 Shell 32 D 1 bf 88 - 92 -1.191249925884 -1.191249925884 1.191249925884 + 0.2470000000D+00 0.1000000000D+01 + Atom H4 Shell 33 S 3 bf 93 - 93 1.191249925884 -1.191249925884 -1.191249925884 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H4 Shell 34 S 1 bf 94 - 94 1.191249925884 -1.191249925884 -1.191249925884 + 0.3258000000D+00 0.1000000000D+01 + Atom H4 Shell 35 S 1 bf 95 - 95 1.191249925884 -1.191249925884 -1.191249925884 + 0.1027000000D+00 0.1000000000D+01 + Atom H4 Shell 36 S 1 bf 96 - 96 1.191249925884 -1.191249925884 -1.191249925884 + 0.2526000000D-01 0.1000000000D+01 + Atom H4 Shell 37 P 1 bf 97 - 99 1.191249925884 -1.191249925884 -1.191249925884 + 0.1407000000D+01 0.1000000000D+01 + Atom H4 Shell 38 P 1 bf 100 - 102 1.191249925884 -1.191249925884 -1.191249925884 + 0.3880000000D+00 0.1000000000D+01 + Atom H4 Shell 39 P 1 bf 103 - 105 1.191249925884 -1.191249925884 -1.191249925884 + 0.1020000000D+00 0.1000000000D+01 + Atom H4 Shell 40 D 1 bf 106 - 110 1.191249925884 -1.191249925884 -1.191249925884 + 0.1057000000D+01 0.1000000000D+01 + Atom H4 Shell 41 D 1 bf 111 - 115 1.191249925884 -1.191249925884 -1.191249925884 + 0.2470000000D+00 0.1000000000D+01 + Atom H5 Shell 42 S 3 bf 116 - 116 -1.191249925884 1.191249925884 -1.191249925884 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H5 Shell 43 S 1 bf 117 - 117 -1.191249925884 1.191249925884 -1.191249925884 + 0.3258000000D+00 0.1000000000D+01 + Atom H5 Shell 44 S 1 bf 118 - 118 -1.191249925884 1.191249925884 -1.191249925884 + 0.1027000000D+00 0.1000000000D+01 + Atom H5 Shell 45 S 1 bf 119 - 119 -1.191249925884 1.191249925884 -1.191249925884 + 0.2526000000D-01 0.1000000000D+01 + Atom H5 Shell 46 P 1 bf 120 - 122 -1.191249925884 1.191249925884 -1.191249925884 + 0.1407000000D+01 0.1000000000D+01 + Atom H5 Shell 47 P 1 bf 123 - 125 -1.191249925884 1.191249925884 -1.191249925884 + 0.3880000000D+00 0.1000000000D+01 + Atom H5 Shell 48 P 1 bf 126 - 128 -1.191249925884 1.191249925884 -1.191249925884 + 0.1020000000D+00 0.1000000000D+01 + Atom H5 Shell 49 D 1 bf 129 - 133 -1.191249925884 1.191249925884 -1.191249925884 + 0.1057000000D+01 0.1000000000D+01 + Atom H5 Shell 50 D 1 bf 134 - 138 -1.191249925884 1.191249925884 -1.191249925884 + 0.2470000000D+00 0.1000000000D+01 + There are 41 symmetry adapted cartesian basis functions of A symmetry. + There are 38 symmetry adapted cartesian basis functions of B1 symmetry. + There are 38 symmetry adapted cartesian basis functions of B2 symmetry. + There are 38 symmetry adapted cartesian basis functions of B3 symmetry. + There are 36 symmetry adapted basis functions of A symmetry. + There are 34 symmetry adapted basis functions of B1 symmetry. + There are 34 symmetry adapted basis functions of B2 symmetry. + There are 34 symmetry adapted basis functions of B3 symmetry. + 138 basis functions, 180 primitive gaussians, 155 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 13.4125731779 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 23:13:55 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 138 RedAO= T EigKep= 7.09D-05 NBF= 36 34 34 34 + NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 36 34 34 34 + Leave Link 302 at Thu Apr 4 23:13:55 2019, MaxMem= 13421772800 cpu: 5.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 23:13:55 2019, MaxMem= 13421772800 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.53D-02 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -40.3961975318667 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (T2) (T2) (T2) + Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) + (T2) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) + (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) + (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E) + (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) + (T1) (E) (E) (T2) (T2) (T2) (E) (E) (A1) (T2) + (T2) (T2) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (T2) + (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) + (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) + (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) + (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (E) (E) + (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) + (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (T2) + (T2) (T2) (A1) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Thu Apr 4 23:13:55 2019, MaxMem= 13421772800 cpu: 6.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=57622523. + IVT= 97049 IEndB= 97049 NGot= 13421772800 MDV= 13398643756 + LenX= 13398643756 LenY= 13398619290 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -40.0763742916498 + DIIS: error= 5.96D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -40.0763742916498 IErMin= 1 ErrMin= 5.96D-02 + ErrMax= 5.96D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-01 BMatP= 1.77D-01 + IDIUse=3 WtCom= 4.04D-01 WtEn= 5.96D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.515 Goal= None Shift= 0.000 + GapD= 0.515 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=1.63D-03 MaxDP=6.09D-02 OVMax= 1.50D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -40.1910647746784 Delta-E= -0.114690483029 Rises=F Damp=F + DIIS: error= 2.58D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -40.1910647746784 IErMin= 2 ErrMin= 2.58D-02 + ErrMax= 2.58D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-02 BMatP= 1.77D-01 + IDIUse=3 WtCom= 7.42D-01 WtEn= 2.58D-01 + Coeff-Com: 0.237D+00 0.763D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.176D+00 0.824D+00 + Gap= 0.592 Goal= None Shift= 0.000 + RMSDP=7.52D-04 MaxDP=2.96D-02 DE=-1.15D-01 OVMax= 4.95D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -40.2127228133841 Delta-E= -0.021658038706 Rises=F Damp=F + DIIS: error= 3.95D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -40.2127228133841 IErMin= 3 ErrMin= 3.95D-03 + ErrMax= 3.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-04 BMatP= 2.49D-02 + IDIUse=3 WtCom= 9.61D-01 WtEn= 3.95D-02 + Coeff-Com: -0.280D-01 0.872D-01 0.941D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.268D-01 0.838D-01 0.943D+00 + Gap= 0.574 Goal= None Shift= 0.000 + RMSDP=9.14D-05 MaxDP=2.38D-03 DE=-2.17D-02 OVMax= 8.46D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -40.2134337752674 Delta-E= -0.000710961883 Rises=F Damp=F + DIIS: error= 5.55D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -40.2134337752674 IErMin= 4 ErrMin= 5.55D-04 + ErrMax= 5.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-06 BMatP= 6.72D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.55D-03 + Coeff-Com: 0.724D-02-0.401D-01-0.308D+00 0.134D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.720D-02-0.399D-01-0.307D+00 0.134D+01 + Gap= 0.575 Goal= None Shift= 0.000 + RMSDP=2.57D-05 MaxDP=5.26D-04 DE=-7.11D-04 OVMax= 1.71D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -40.2134491870431 Delta-E= -0.000015411776 Rises=F Damp=F + DIIS: error= 6.51D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -40.2134491870431 IErMin= 5 ErrMin= 6.51D-05 + ErrMax= 6.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 6.27D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.546D-03 0.430D-02 0.345D-01-0.260D+00 0.122D+01 + Coeff: -0.546D-03 0.430D-02 0.345D-01-0.260D+00 0.122D+01 + Gap= 0.575 Goal= None Shift= 0.000 + RMSDP=4.93D-06 MaxDP=1.08D-04 DE=-1.54D-05 OVMax= 2.54D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -40.2134494687625 Delta-E= -0.000000281719 Rises=F Damp=F + DIIS: error= 3.37D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -40.2134494687625 IErMin= 6 ErrMin= 3.37D-06 + ErrMax= 3.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-10 BMatP= 1.14D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.882D-04-0.750D-03-0.617D-02 0.519D-01-0.286D+00 0.124D+01 + Coeff: 0.882D-04-0.750D-03-0.617D-02 0.519D-01-0.286D+00 0.124D+01 + Gap= 0.575 Goal= None Shift= 0.000 + RMSDP=2.60D-07 MaxDP=6.65D-06 DE=-2.82D-07 OVMax= 1.60D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -40.2134494699118 Delta-E= -0.000000001149 Rises=F Damp=F + DIIS: error= 2.09D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -40.2134494699118 IErMin= 7 ErrMin= 2.09D-07 + ErrMax= 2.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-12 BMatP= 4.58D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.995D-05 0.848D-04 0.733D-03-0.650D-02 0.372D-01-0.198D+00 + Coeff-Com: 0.117D+01 + Coeff: -0.995D-05 0.848D-04 0.733D-03-0.650D-02 0.372D-01-0.198D+00 + Coeff: 0.117D+01 + Gap= 0.575 Goal= None Shift= 0.000 + RMSDP=5.33D-08 MaxDP=7.39D-07 DE=-1.15D-09 OVMax= 1.01D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -40.2134494699177 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 1.19D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -40.2134494699177 IErMin= 8 ErrMin= 1.19D-08 + ErrMax= 1.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-14 BMatP= 2.20D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.685D-06-0.564D-05-0.529D-04 0.492D-03-0.286D-02 0.166D-01 + Coeff-Com: -0.146D+00 0.113D+01 + Coeff: 0.685D-06-0.564D-05-0.529D-04 0.492D-03-0.286D-02 0.166D-01 + Coeff: -0.146D+00 0.113D+01 + Gap= 0.575 Goal= None Shift= 0.000 + RMSDP=9.32D-09 MaxDP=1.78D-07 DE=-5.87D-12 OVMax= 7.32D-08 + + SCF Done: E(ROHF) = -40.2134494699 A.U. after 8 cycles + NFock= 8 Conv=0.93D-08 -V/T= 2.0019 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 4.013790423584D+01 PE=-1.198261325144D+02 EE= 2.606220563072D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Thu Apr 4 23:13:57 2019, MaxMem= 13421772800 cpu: 39.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 24 NOp2=4 NOpUse= 24 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.53D-02 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.89D-04 + Largest core mixing into a valence orbital is 2.68D-05 + Largest valence mixing into a core orbital is 1.89D-04 + Largest core mixing into a valence orbital is 2.68D-05 + Range of M.O.s used for correlation: 2 138 + NBasis= 138 NAE= 5 NBE= 5 NFC= 1 NFV= 0 + NROrb= 137 NOA= 4 NOB= 4 NVA= 133 NVB= 133 + + **** Warning!!: The largest alpha MO coefficient is 0.57637509D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.57637509D+02 + + Singles contribution to E2= -0.1900146898D-15 + Leave Link 801 at Thu Apr 4 23:13:58 2019, MaxMem= 13421772800 cpu: 9.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 13421075745 + LASXX= 1252303 LTotXX= 1252303 LenRXX= 2533288 + LTotAB= 1280985 MaxLAS= 2475864 LenRXY= 0 + NonZer= 3785591 LenScr= 5963776 LnRSAI= 2475864 + LnScr1= 4325376 LExtra= 0 Total= 15298304 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 4 LenV= 13421075745 + LASXX= 1252303 LTotXX= 1252303 LenRXX= 2459844 + LTotAB= 1207541 MaxLAS= 2475864 LenRXY= 0 + NonZer= 3712147 LenScr= 5963776 LnRSAI= 2475864 + LnScr1= 4325376 LExtra= 0 Total= 15224860 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.6197892720D-02 E2= -0.1830475086D-01 + alpha-beta T2 = 0.4959822702D-01 E2= -0.1643184213D+00 + beta-beta T2 = 0.6197892720D-02 E2= -0.1830475086D-01 + ANorm= 0.1030530937D+01 + E2 = -0.2009279230D+00 EUMP2 = -0.40414377392904D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.40213449470D+02 E(PMP2)= -0.40414377393D+02 + Leave Link 804 at Thu Apr 4 23:13:59 2019, MaxMem= 13421772800 cpu: 29.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=57528128. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + MP4(R+Q)= 0.22186175D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 3.2432547D-02 conv= 1.00D-05. + RLE energy= -0.1969466627 + E3= -0.18124434D-01 EROMP3= -0.40432501827D+02 + E4(SDQ)= -0.18303275D-02 ROMP4(SDQ)= -0.40434332154D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.19686618 E(Corr)= -40.410315652 + NORM(A)= 0.10291210D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.8727840D-01 conv= 1.00D-05. + RLE energy= -0.2000058842 + DE(Corr)= -0.21460698 E(CORR)= -40.428056448 Delta=-1.77D-02 + NORM(A)= 0.10301720D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.6380248D-01 conv= 1.00D-05. + RLE energy= -0.2122829648 + DE(Corr)= -0.21542227 E(CORR)= -40.428871743 Delta=-8.15D-04 + NORM(A)= 0.10350880D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 7.2025477D-02 conv= 1.00D-05. + RLE energy= -0.2202882417 + DE(Corr)= -0.21849725 E(CORR)= -40.431946722 Delta=-3.07D-03 + NORM(A)= 0.10390590D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 6.0667939D-03 conv= 1.00D-05. + RLE energy= -0.2214576924 + DE(Corr)= -0.22073091 E(CORR)= -40.434180377 Delta=-2.23D-03 + NORM(A)= 0.10396873D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 4.4142382D-03 conv= 1.00D-05. + RLE energy= -0.2208936711 + DE(Corr)= -0.22104086 E(CORR)= -40.434490331 Delta=-3.10D-04 + NORM(A)= 0.10394004D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.4241150D-04 conv= 1.00D-05. + RLE energy= -0.2208962533 + DE(Corr)= -0.22089518 E(CORR)= -40.434344653 Delta= 1.46D-04 + NORM(A)= 0.10394026D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 7.0020791D-05 conv= 1.00D-05. + RLE energy= -0.2208963063 + DE(Corr)= -0.22089659 E(CORR)= -40.434346057 Delta=-1.40D-06 + NORM(A)= 0.10394020D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.8045292D-05 conv= 1.00D-05. + RLE energy= -0.2208961571 + DE(Corr)= -0.22089616 E(CORR)= -40.434345631 Delta= 4.26D-07 + NORM(A)= 0.10394019D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 3.3169275D-06 conv= 1.00D-05. + RLE energy= -0.2208961687 + DE(Corr)= -0.22089616 E(CORR)= -40.434345633 Delta=-1.81D-09 + NORM(A)= 0.10394019D+01 + CI/CC converged in 10 iterations to DelEn=-1.81D-09 Conv= 1.00D-07 ErrA1= 3.32D-06 Conv= 1.00D-05 + Largest amplitude= 1.39D-02 + Time for triples= 17832.98 seconds. + T4(CCSD)= -0.67731082D-02 + T5(CCSD)= 0.19796823D-03 + CCSD(T)= -0.40440920773D+02 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 23:27:18 2019, MaxMem= 13421772800 cpu: 18451.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (T2) (T2) (T2) + Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) + (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) + (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) + (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) + (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) + (T1) (E) (E) (T2) (T2) (T2) (E) (E) (A1) (T2) + (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (T2) + (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) + (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) + (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) + (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (E) (E) + (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) + (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (T2) + (T2) (T2) (A1) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -11.20825 -0.94159 -0.54403 -0.54403 -0.54403 + Alpha virt. eigenvalues -- 0.03078 0.05049 0.05049 0.05049 0.12391 + Alpha virt. eigenvalues -- 0.12391 0.12391 0.14186 0.22285 0.22285 + Alpha virt. eigenvalues -- 0.22790 0.22790 0.22790 0.32985 0.32985 + Alpha virt. eigenvalues -- 0.32985 0.33664 0.35379 0.35379 0.35379 + Alpha virt. eigenvalues -- 0.39209 0.39209 0.39209 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0 0.00041 0.00020 0.00020 0.00000 + 61 8D+1 0.00040 0.00020 0.00020 0.00000 + 62 8D-1 0.00040 0.00020 0.00020 0.00000 + 63 8D+2 0.00041 0.00020 0.00020 0.00000 + 64 8D-2 0.00040 0.00020 0.00020 0.00000 + 65 9D 0 0.00067 0.00033 0.00033 0.00000 + 66 9D+1 -0.00002 -0.00001 -0.00001 0.00000 + 67 9D-1 -0.00002 -0.00001 -0.00001 0.00000 + 68 9D+2 0.00067 0.00033 0.00033 0.00000 + 69 9D-2 -0.00002 -0.00001 -0.00001 0.00000 + 70 3 H 1S 0.26583 0.13291 0.13291 0.00000 + 71 2S 0.42431 0.21215 0.21215 0.00000 + 72 3S -0.02579 -0.01290 -0.01290 0.00000 + 73 4S -0.00289 -0.00144 -0.00144 0.00000 + 74 5PX 0.00293 0.00146 0.00146 0.00000 + 75 5PY 0.00293 0.00146 0.00146 0.00000 + 76 5PZ 0.00293 0.00146 0.00146 0.00000 + 77 6PX 0.00647 0.00324 0.00324 0.00000 + 78 6PY 0.00647 0.00324 0.00324 0.00000 + 79 6PZ 0.00647 0.00324 0.00324 0.00000 + 80 7PX 0.00410 0.00205 0.00205 0.00000 + 81 7PY 0.00410 0.00205 0.00205 0.00000 + 82 7PZ 0.00410 0.00205 0.00205 0.00000 + 83 8D 0 0.00041 0.00020 0.00020 0.00000 + 84 8D+1 0.00040 0.00020 0.00020 0.00000 + 85 8D-1 0.00040 0.00020 0.00020 0.00000 + 86 8D+2 0.00041 0.00020 0.00020 0.00000 + 87 8D-2 0.00040 0.00020 0.00020 0.00000 + 88 9D 0 0.00067 0.00033 0.00033 0.00000 + 89 9D+1 -0.00002 -0.00001 -0.00001 0.00000 + 90 9D-1 -0.00002 -0.00001 -0.00001 0.00000 + 91 9D+2 0.00067 0.00033 0.00033 0.00000 + 92 9D-2 -0.00002 -0.00001 -0.00001 0.00000 + 93 4 H 1S 0.26583 0.13291 0.13291 0.00000 + 94 2S 0.42431 0.21215 0.21215 0.00000 + 95 3S -0.02579 -0.01290 -0.01290 0.00000 + 96 4S -0.00289 -0.00144 -0.00144 0.00000 + 97 5PX 0.00293 0.00146 0.00146 0.00000 + 98 5PY 0.00293 0.00146 0.00146 0.00000 + 99 5PZ 0.00293 0.00146 0.00146 0.00000 + 100 6PX 0.00647 0.00324 0.00324 0.00000 + 101 6PY 0.00647 0.00324 0.00324 0.00000 + 102 6PZ 0.00647 0.00324 0.00324 0.00000 + 103 7PX 0.00410 0.00205 0.00205 0.00000 + 104 7PY 0.00410 0.00205 0.00205 0.00000 + 105 7PZ 0.00410 0.00205 0.00205 0.00000 + 106 8D 0 0.00041 0.00020 0.00020 0.00000 + 107 8D+1 0.00040 0.00020 0.00020 0.00000 + 108 8D-1 0.00040 0.00020 0.00020 0.00000 + 109 8D+2 0.00041 0.00020 0.00020 0.00000 + 110 8D-2 0.00040 0.00020 0.00020 0.00000 + 111 9D 0 0.00067 0.00033 0.00033 0.00000 + 112 9D+1 -0.00002 -0.00001 -0.00001 0.00000 + 113 9D-1 -0.00002 -0.00001 -0.00001 0.00000 + 114 9D+2 0.00067 0.00033 0.00033 0.00000 + 115 9D-2 -0.00002 -0.00001 -0.00001 0.00000 + 116 5 H 1S 0.26583 0.13291 0.13291 0.00000 + 117 2S 0.42431 0.21215 0.21215 0.00000 + 118 3S -0.02579 -0.01290 -0.01290 0.00000 + 119 4S -0.00289 -0.00144 -0.00144 0.00000 + 120 5PX 0.00293 0.00146 0.00146 0.00000 + 121 5PY 0.00293 0.00146 0.00146 0.00000 + 122 5PZ 0.00293 0.00146 0.00146 0.00000 + 123 6PX 0.00647 0.00324 0.00324 0.00000 + 124 6PY 0.00647 0.00324 0.00324 0.00000 + 125 6PZ 0.00647 0.00324 0.00324 0.00000 + 126 7PX 0.00410 0.00205 0.00205 0.00000 + 127 7PY 0.00410 0.00205 0.00205 0.00000 + 128 7PZ 0.00410 0.00205 0.00205 0.00000 + 129 8D 0 0.00041 0.00020 0.00020 0.00000 + 130 8D+1 0.00040 0.00020 0.00020 0.00000 + 131 8D-1 0.00040 0.00020 0.00020 0.00000 + 132 8D+2 0.00041 0.00020 0.00020 0.00000 + 133 8D-2 0.00040 0.00020 0.00020 0.00000 + 134 9D 0 0.00067 0.00033 0.00033 0.00000 + 135 9D+1 -0.00002 -0.00001 -0.00001 0.00000 + 136 9D-1 -0.00002 -0.00001 -0.00001 0.00000 + 137 9D+2 0.00067 0.00033 0.00033 0.00000 + 138 9D-2 -0.00002 -0.00001 -0.00001 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 + 1 C 5.625182 0.388488 0.388488 0.388488 0.388488 + 2 H 0.388488 0.288688 0.009347 0.009347 0.009347 + 3 H 0.388488 0.009347 0.288688 0.009347 0.009347 + 4 H 0.388488 0.009347 0.009347 0.288688 0.009347 + 5 H 0.388488 0.009347 0.009347 0.009347 0.288688 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C -1.179135 0.000000 + 2 H 0.294784 0.000000 + 3 H 0.294784 0.000000 + 4 H 0.294784 0.000000 + 5 H 0.294784 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.000000 0.000000 + Electronic spatial extent (au): = 35.8247 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -8.4270 YY= -8.4270 ZZ= -8.4270 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0000 YY= 0.0000 ZZ= 0.0000 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.7099 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -16.7743 YYYY= -16.7743 ZZZZ= -16.7743 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -5.0195 XXZZ= -5.0195 YYZZ= -5.0195 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.341257317792D+01 E-N=-1.198261321456D+02 KE= 4.013790423584D+01 + Symmetry A KE= 3.445216761773D+01 + Symmetry B1 KE= 1.895245539370D+00 + Symmetry B2 KE= 1.895245539370D+00 + Symmetry B3 KE= 1.895245539370D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -11.208246 16.017582 + 2 (A1)--O -0.941587 1.208502 + 3 (T2)--O -0.544025 0.947623 + 4 (T2)--O -0.544025 0.947623 + 5 (T2)--O -0.544025 0.947623 + 6 (A1)--V 0.030782 0.059234 + 7 (T2)--V 0.050493 0.061153 + 8 (T2)--V 0.050493 0.061153 + 9 (T2)--V 0.050493 0.061153 + 10 (T2)--V 0.123910 0.144734 + 11 (T2)--V 0.123910 0.144734 + 12 (T2)--V 0.123910 0.144734 + 13 (A1)--V 0.141858 0.274095 + 14 (E)--V 0.222849 0.243194 + 15 (E)--V 0.222849 0.243194 + 16 (T2)--V 0.227900 0.365527 + 17 (T2)--V 0.227900 0.365527 + 18 (T2)--V 0.227900 0.365527 + 19 (T2)--V 0.329848 0.421180 + 20 (T2)--V 0.329848 0.421180 + 21 (T2)--V 0.329848 0.421180 + 22 (A1)--V 0.336635 0.443474 + 23 (T1)--V 0.353787 0.360838 + 24 (T1)--V 0.353787 0.360838 + 25 (T1)--V 0.353787 0.360838 + 26 (T2)--V 0.392088 0.421137 + 27 (T2)--V 0.392088 0.421137 + 28 (T2)--V 0.392088 0.421137 + 29 (A1)--V 0.401153 0.700272 + 30 (T2)--V 0.462226 0.747247 + 31 (T2)--V 0.462226 0.747247 + 32 (T2)--V 0.462226 0.747247 + 33 (E)--V 0.500074 0.573427 + 34 (E)--V 0.500074 0.573427 + 35 (T2)--V 0.677051 0.931431 + 36 (T2)--V 0.677051 0.931431 + 37 (T2)--V 0.677051 0.931431 + 38 (A1)--V 0.794314 1.460342 + 39 (T2)--V 0.831182 1.299082 + 40 (T2)--V 0.831182 1.299082 + 41 (T2)--V 0.831182 1.299082 + 42 (T1)--V 0.892381 0.956793 + 43 (T1)--V 0.892381 0.956793 + 44 (T1)--V 0.892381 0.956793 + 45 (T2)--V 0.968252 1.124284 + 46 (T2)--V 0.968252 1.124284 + 47 (T2)--V 0.968252 1.124284 + 48 (E)--V 0.970978 1.079971 + 49 (E)--V 0.970978 1.079971 + 50 (A1)--V 0.979671 1.391252 + 51 (T2)--V 1.069851 1.240057 + 52 (T2)--V 1.069851 1.240057 + 53 (T2)--V 1.069851 1.240057 + 54 (T1)--V 1.085391 1.113228 + 55 (T1)--V 1.085391 1.113228 + 56 (T1)--V 1.085391 1.113228 + 57 (E)--V 1.118065 1.259605 + 58 (E)--V 1.118065 1.259605 + 59 (T2)--V 1.214409 1.242588 + 60 (T2)--V 1.214409 1.242588 + 61 (T2)--V 1.214409 1.242588 + 62 (E)--V 1.262877 1.330926 + 63 (E)--V 1.262877 1.330926 + 64 (A1)--V 1.315931 1.479533 + 65 (T2)--V 1.589350 2.001411 + 66 (T2)--V 1.589350 2.001411 + 67 (T2)--V 1.589350 2.001411 + 68 (T1)--V 1.617549 1.727552 + 69 (T1)--V 1.617549 1.727552 + 70 (T1)--V 1.617549 1.727552 + 71 (A1)--V 1.630260 2.242762 + 72 (T2)--V 1.728985 1.959817 + 73 (T2)--V 1.728985 1.959817 + 74 (T2)--V 1.728985 1.959817 + 75 (T2)--V 1.862245 2.519376 + 76 (T2)--V 1.862245 2.519376 + 77 (T2)--V 1.862245 2.519376 + 78 (T1)--V 1.926963 2.052632 + 79 (T1)--V 1.926963 2.052632 + 80 (T1)--V 1.926963 2.052632 + 81 (T2)--V 2.115182 2.440973 + 82 (T2)--V 2.115182 2.440973 + 83 (T2)--V 2.115182 2.440973 + 84 (E)--V 2.238127 2.481144 + 85 (E)--V 2.238127 2.481144 + 86 (A1)--V 2.581896 3.853244 + 87 (A1)--V 2.910818 4.130968 + 88 (T2)--V 3.249644 4.228186 + 89 (T2)--V 3.249644 4.228186 + 90 (T2)--V 3.249644 4.228186 + 91 (E)--V 3.490728 4.265854 + 92 (E)--V 3.490728 4.265854 + 93 (T2)--V 3.572379 4.826266 + 94 (T2)--V 3.572379 4.826266 + 95 (T2)--V 3.572379 4.826266 + 96 (T1)--V 3.573492 4.033033 + 97 (T1)--V 3.573492 4.033033 + 98 (T1)--V 3.573492 4.033033 + 99 (T2)--V 3.905320 5.115577 + 100 (T2)--V 3.905320 5.115577 + 101 (T2)--V 3.905320 5.115577 + 102 (T2)--V 4.050128 5.183906 + 103 (T2)--V 4.050128 5.183906 + 104 (T2)--V 4.050128 5.183906 + 105 (T1)--V 4.064785 4.367331 + 106 (T1)--V 4.064785 4.367331 + 107 (T1)--V 4.064785 4.367331 + 108 (E)--V 4.116133 4.429078 + 109 (E)--V 4.116133 4.429078 + 110 (A1)--V 4.248468 5.066454 + 111 (T2)--V 4.565102 5.005788 + 112 (T2)--V 4.565102 5.005788 + 113 (T2)--V 4.565102 5.005788 + 114 (E)--V 4.754896 5.438354 + 115 (E)--V 4.754896 5.438354 + 116 (T2)--V 4.794137 5.682172 + 117 (T2)--V 4.794137 5.682172 + 118 (T2)--V 4.794137 5.682172 + 119 (T1)--V 4.852483 5.191805 + 120 (T1)--V 4.852483 5.191805 + 121 (T1)--V 4.852483 5.191805 + 122 (T2)--V 5.179607 5.639692 + 123 (T2)--V 5.179607 5.639692 + 124 (T2)--V 5.179607 5.639692 + 125 (A1)--V 5.293493 7.218278 + 126 (T1)--V 5.629086 6.170310 + 127 (T1)--V 5.629086 6.170310 + 128 (T1)--V 5.629086 6.170310 + 129 (E)--V 5.799661 6.248163 + 130 (E)--V 5.799661 6.248163 + 131 (A1)--V 5.812582 6.916463 + 132 (T2)--V 6.210720 7.146394 + 133 (T2)--V 6.210720 7.146394 + 134 (T2)--V 6.210720 7.146394 + 135 (T2)--V 6.604291 7.568140 + 136 (T2)--V 6.604291 7.568140 + 137 (T2)--V 6.604291 7.568140 + 138 (A1)--V 17.617194 41.160708 + Total kinetic energy from orbitals= 4.013790423584D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 23:27:19 2019, MaxMem= 13421772800 cpu: 8.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\C1H4\LOOS\04-Apr-2019 + \0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\C\H,1,1.0918541 + 9\H,1,1.09185419,2,109.47122063\H,1,1.09185419,2,109.47122063,3,109.47 + 122063,1\H,1,1.09185419,2,109.47122063,3,109.47122063,-1\\Version=ES64 + L-G09RevD.01\State=1-A1\HF=-40.2134495\MP2=-40.4143774\MP3=-40.4325018 + \PUHF=-40.2134495\PMP2-0=-40.4143774\MP4SDQ=-40.4343322\CCSD=-40.43434 + 56\CCSD(T)=-40.4409208\RMSD=9.324e-09\PG=TD [O(C1),4C3(H1)]\\@ + + + THE PROMISED LAND ALWAYS LIES ON THE OTHER SIDE OF A WILDERNESS. + + -- HAVELOCK ELLIS + Job cpu time: 0 days 5 hours 9 minutes 22.9 seconds. + File lengths (MBytes): RWF= 228 Int= 0 D2E= 0 Chk= 3 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 23:27:19 2019. diff --git a/G09/Large_core/Molecules/avtz/CH4O.out b/G09/Large_core/Molecules/avtz/CH4O.out new file mode 100644 index 0000000..c7304c7 --- /dev/null +++ b/G09/Large_core/Molecules/avtz/CH4O.out @@ -0,0 +1,18786 @@ + Entering Gaussian System, Link 0=g09 + Input=CH4O.inp + Output=CH4O.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-120204.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 120205. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 23:27:19 2019, MaxMem= 13421772800 cpu: 1.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + O 1 AB + H 1 AH3 2 H3AB + H 2 BH9 1 H9BA 3 180. 0 + X 1 1. 2 BAH12 3 180. 0 + H 1 AH1 5 H1AH2 2 90. 0 + H 1 AH1 5 H1AH2 2 -90. 0 + Variables: + AB 1.41527 + AH1 1.10037 + AH3 1.09348 + BH9 0.96129 + H1AH2 54.13726 + BAH12 131.3151 + H3AB 106.94071 + H9BA 107.85114 + + NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 + IAtWgt= 12 16 1 1 1 1 + AtmWgt= 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 8.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Thu Apr 4 23:27:19 2019, MaxMem= 13421772800 cpu: 1.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.415268 + 3 1 0 1.046033 0.000000 -0.318621 + 4 1 0 -0.915011 0.000000 1.709947 + 5 1 0 -0.484190 -0.891768 -0.425597 + 6 1 0 -0.484190 0.891768 -0.425597 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 O 1.415268 0.000000 + 3 H 1.093482 2.024983 0.000000 + 4 H 1.939372 0.961292 2.821486 0.000000 + 5 H 1.100374 2.102017 1.774338 2.354019 0.000000 + 6 H 1.100374 2.102017 1.774338 2.354019 1.783537 + 6 + 6 H 0.000000 + Stoichiometry CH4O + Framework group CS[SG(CH2O),X(H2)] + Deg. of freedom 8 + Full point group CS NOp 2 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup CS NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.046520 0.659015 0.000000 + 2 8 0 -0.046520 -0.756253 0.000000 + 3 1 0 -1.092552 0.977636 0.000000 + 4 1 0 0.868491 -1.050932 0.000000 + 5 1 0 0.437670 1.084612 0.891768 + 6 1 0 0.437670 1.084612 -0.891768 + --------------------------------------------------------------------- + Rotational constants (GHZ): 127.8905549 24.8667390 23.9865672 + Leave Link 202 at Thu Apr 4 23:27:19 2019, MaxMem= 13421772800 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 104 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 -0.087909850439 1.245358447892 0.000000000000 + 0.8236000000D+04 0.5419783203D-03 + 0.1235000000D+04 0.4192873817D-02 + 0.2808000000D+03 0.2152216205D-01 + 0.7927000000D+02 0.8353432195D-01 + 0.2559000000D+02 0.2395828457D+00 + 0.8997000000D+01 0.4428528419D+00 + 0.3319000000D+01 0.3517995618D+00 + Atom C1 Shell 2 S 6 bf 2 - 2 -0.087909850439 1.245358447892 0.000000000000 + 0.2808000000D+03 -0.5949224937D-04 + 0.7927000000D+02 -0.1148158310D-02 + 0.2559000000D+02 -0.1001913745D-01 + 0.8997000000D+01 -0.6121949230D-01 + 0.3319000000D+01 -0.1732698541D+00 + 0.3643000000D+00 0.1072915192D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 -0.087909850439 1.245358447892 0.000000000000 + 0.9059000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 -0.087909850439 1.245358447892 0.000000000000 + 0.1285000000D+00 0.1000000000D+01 + Atom C1 Shell 5 S 1 bf 5 - 5 -0.087909850439 1.245358447892 0.000000000000 + 0.4402000000D-01 0.1000000000D+01 + Atom C1 Shell 6 P 3 bf 6 - 8 -0.087909850439 1.245358447892 0.000000000000 + 0.1871000000D+02 0.3942638716D-01 + 0.4133000000D+01 0.2440889849D+00 + 0.1200000000D+01 0.8154920089D+00 + Atom C1 Shell 7 P 1 bf 9 - 11 -0.087909850439 1.245358447892 0.000000000000 + 0.3827000000D+00 0.1000000000D+01 + Atom C1 Shell 8 P 1 bf 12 - 14 -0.087909850439 1.245358447892 0.000000000000 + 0.1209000000D+00 0.1000000000D+01 + Atom C1 Shell 9 P 1 bf 15 - 17 -0.087909850439 1.245358447892 0.000000000000 + 0.3569000000D-01 0.1000000000D+01 + Atom C1 Shell 10 D 1 bf 18 - 22 -0.087909850439 1.245358447892 0.000000000000 + 0.1097000000D+01 0.1000000000D+01 + Atom C1 Shell 11 D 1 bf 23 - 27 -0.087909850439 1.245358447892 0.000000000000 + 0.3180000000D+00 0.1000000000D+01 + Atom C1 Shell 12 D 1 bf 28 - 32 -0.087909850439 1.245358447892 0.000000000000 + 0.1000000000D+00 0.1000000000D+01 + Atom C1 Shell 13 F 1 bf 33 - 39 -0.087909850439 1.245358447892 0.000000000000 + 0.7610000000D+00 0.1000000000D+01 + Atom C1 Shell 14 F 1 bf 40 - 46 -0.087909850439 1.245358447892 0.000000000000 + 0.2680000000D+00 0.1000000000D+01 + Atom O2 Shell 15 S 7 bf 47 - 47 -0.087909850439 -1.429110438950 0.000000000000 + 0.1533000000D+05 0.5198089434D-03 + 0.2299000000D+04 0.4020256215D-02 + 0.5224000000D+03 0.2071282673D-01 + 0.1473000000D+03 0.8101055358D-01 + 0.4755000000D+02 0.2359629851D+00 + 0.1676000000D+02 0.4426534455D+00 + 0.6207000000D+01 0.3570644227D+00 + Atom O2 Shell 16 S 6 bf 48 - 48 -0.087909850439 -1.429110438950 0.000000000000 + 0.5224000000D+03 -0.4421150084D-04 + 0.1473000000D+03 -0.1225910413D-02 + 0.4755000000D+02 -0.1055177248D-01 + 0.1676000000D+02 -0.6744526326D-01 + 0.6207000000D+01 -0.1711986073D+00 + 0.6882000000D+00 0.1073298561D+01 + Atom O2 Shell 17 S 1 bf 49 - 49 -0.087909850439 -1.429110438950 0.000000000000 + 0.1752000000D+01 0.1000000000D+01 + Atom O2 Shell 18 S 1 bf 50 - 50 -0.087909850439 -1.429110438950 0.000000000000 + 0.2384000000D+00 0.1000000000D+01 + Atom O2 Shell 19 S 1 bf 51 - 51 -0.087909850439 -1.429110438950 0.000000000000 + 0.7376000000D-01 0.1000000000D+01 + Atom O2 Shell 20 P 3 bf 52 - 54 -0.087909850439 -1.429110438950 0.000000000000 + 0.3446000000D+02 0.4116348957D-01 + 0.7749000000D+01 0.2577628359D+00 + 0.2280000000D+01 0.8024192744D+00 + Atom O2 Shell 21 P 1 bf 55 - 57 -0.087909850439 -1.429110438950 0.000000000000 + 0.7156000000D+00 0.1000000000D+01 + Atom O2 Shell 22 P 1 bf 58 - 60 -0.087909850439 -1.429110438950 0.000000000000 + 0.2140000000D+00 0.1000000000D+01 + Atom O2 Shell 23 P 1 bf 61 - 63 -0.087909850439 -1.429110438950 0.000000000000 + 0.5974000000D-01 0.1000000000D+01 + Atom O2 Shell 24 D 1 bf 64 - 68 -0.087909850439 -1.429110438950 0.000000000000 + 0.2314000000D+01 0.1000000000D+01 + Atom O2 Shell 25 D 1 bf 69 - 73 -0.087909850439 -1.429110438950 0.000000000000 + 0.6450000000D+00 0.1000000000D+01 + Atom O2 Shell 26 D 1 bf 74 - 78 -0.087909850439 -1.429110438950 0.000000000000 + 0.2140000000D+00 0.1000000000D+01 + Atom O2 Shell 27 F 1 bf 79 - 85 -0.087909850439 -1.429110438950 0.000000000000 + 0.1428000000D+01 0.1000000000D+01 + Atom O2 Shell 28 F 1 bf 86 - 92 -0.087909850439 -1.429110438950 0.000000000000 + 0.5000000000D+00 0.1000000000D+01 + Atom H3 Shell 29 S 3 bf 93 - 93 -2.064624975089 1.847465053989 0.000000000000 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H3 Shell 30 S 1 bf 94 - 94 -2.064624975089 1.847465053989 0.000000000000 + 0.3258000000D+00 0.1000000000D+01 + Atom H3 Shell 31 S 1 bf 95 - 95 -2.064624975089 1.847465053989 0.000000000000 + 0.1027000000D+00 0.1000000000D+01 + Atom H3 Shell 32 S 1 bf 96 - 96 -2.064624975089 1.847465053989 0.000000000000 + 0.2526000000D-01 0.1000000000D+01 + Atom H3 Shell 33 P 1 bf 97 - 99 -2.064624975089 1.847465053989 0.000000000000 + 0.1407000000D+01 0.1000000000D+01 + Atom H3 Shell 34 P 1 bf 100 - 102 -2.064624975089 1.847465053989 0.000000000000 + 0.3880000000D+00 0.1000000000D+01 + Atom H3 Shell 35 P 1 bf 103 - 105 -2.064624975089 1.847465053989 0.000000000000 + 0.1020000000D+00 0.1000000000D+01 + Atom H3 Shell 36 D 1 bf 106 - 110 -2.064624975089 1.847465053989 0.000000000000 + 0.1057000000D+01 0.1000000000D+01 + Atom H3 Shell 37 D 1 bf 111 - 115 -2.064624975089 1.847465053989 0.000000000000 + 0.2470000000D+00 0.1000000000D+01 + Atom H4 Shell 38 S 3 bf 116 - 116 1.641210976726 -1.985973206028 0.000000000000 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H4 Shell 39 S 1 bf 117 - 117 1.641210976726 -1.985973206028 0.000000000000 + 0.3258000000D+00 0.1000000000D+01 + Atom H4 Shell 40 S 1 bf 118 - 118 1.641210976726 -1.985973206028 0.000000000000 + 0.1027000000D+00 0.1000000000D+01 + Atom H4 Shell 41 S 1 bf 119 - 119 1.641210976726 -1.985973206028 0.000000000000 + 0.2526000000D-01 0.1000000000D+01 + Atom H4 Shell 42 P 1 bf 120 - 122 1.641210976726 -1.985973206028 0.000000000000 + 0.1407000000D+01 0.1000000000D+01 + Atom H4 Shell 43 P 1 bf 123 - 125 1.641210976726 -1.985973206028 0.000000000000 + 0.3880000000D+00 0.1000000000D+01 + Atom H4 Shell 44 P 1 bf 126 - 128 1.641210976726 -1.985973206028 0.000000000000 + 0.1020000000D+00 0.1000000000D+01 + Atom H4 Shell 45 D 1 bf 129 - 133 1.641210976726 -1.985973206028 0.000000000000 + 0.1057000000D+01 0.1000000000D+01 + Atom H4 Shell 46 D 1 bf 134 - 138 1.641210976726 -1.985973206028 0.000000000000 + 0.2470000000D+00 0.1000000000D+01 + Atom H5 Shell 47 S 3 bf 139 - 139 0.827075952253 2.049620488145 1.685197975052 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H5 Shell 48 S 1 bf 140 - 140 0.827075952253 2.049620488145 1.685197975052 + 0.3258000000D+00 0.1000000000D+01 + Atom H5 Shell 49 S 1 bf 141 - 141 0.827075952253 2.049620488145 1.685197975052 + 0.1027000000D+00 0.1000000000D+01 + Atom H5 Shell 50 S 1 bf 142 - 142 0.827075952253 2.049620488145 1.685197975052 + 0.2526000000D-01 0.1000000000D+01 + Atom H5 Shell 51 P 1 bf 143 - 145 0.827075952253 2.049620488145 1.685197975052 + 0.1407000000D+01 0.1000000000D+01 + Atom H5 Shell 52 P 1 bf 146 - 148 0.827075952253 2.049620488145 1.685197975052 + 0.3880000000D+00 0.1000000000D+01 + Atom H5 Shell 53 P 1 bf 149 - 151 0.827075952253 2.049620488145 1.685197975052 + 0.1020000000D+00 0.1000000000D+01 + Atom H5 Shell 54 D 1 bf 152 - 156 0.827075952253 2.049620488145 1.685197975052 + 0.1057000000D+01 0.1000000000D+01 + Atom H5 Shell 55 D 1 bf 157 - 161 0.827075952253 2.049620488145 1.685197975052 + 0.2470000000D+00 0.1000000000D+01 + Atom H6 Shell 56 S 3 bf 162 - 162 0.827075952253 2.049620488145 -1.685197975052 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H6 Shell 57 S 1 bf 163 - 163 0.827075952253 2.049620488145 -1.685197975052 + 0.3258000000D+00 0.1000000000D+01 + Atom H6 Shell 58 S 1 bf 164 - 164 0.827075952253 2.049620488145 -1.685197975052 + 0.1027000000D+00 0.1000000000D+01 + Atom H6 Shell 59 S 1 bf 165 - 165 0.827075952253 2.049620488145 -1.685197975052 + 0.2526000000D-01 0.1000000000D+01 + Atom H6 Shell 60 P 1 bf 166 - 168 0.827075952253 2.049620488145 -1.685197975052 + 0.1407000000D+01 0.1000000000D+01 + Atom H6 Shell 61 P 1 bf 169 - 171 0.827075952253 2.049620488145 -1.685197975052 + 0.3880000000D+00 0.1000000000D+01 + Atom H6 Shell 62 P 1 bf 172 - 174 0.827075952253 2.049620488145 -1.685197975052 + 0.1020000000D+00 0.1000000000D+01 + Atom H6 Shell 63 D 1 bf 175 - 179 0.827075952253 2.049620488145 -1.685197975052 + 0.1057000000D+01 0.1000000000D+01 + Atom H6 Shell 64 D 1 bf 180 - 184 0.827075952253 2.049620488145 -1.685197975052 + 0.2470000000D+00 0.1000000000D+01 + There are 135 symmetry adapted cartesian basis functions of A' symmetry. + There are 75 symmetry adapted cartesian basis functions of A" symmetry. + There are 115 symmetry adapted basis functions of A' symmetry. + There are 69 symmetry adapted basis functions of A" symmetry. + 184 basis functions, 252 primitive gaussians, 210 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 40.3119179814 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 23:27:19 2019, MaxMem= 13421772800 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 184 RedAO= T EigKep= 7.39D-05 NBF= 115 69 + NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 115 69 + Leave Link 302 at Thu Apr 4 23:27:19 2019, MaxMem= 13421772800 cpu: 5.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 23:27:19 2019, MaxMem= 13421772800 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -115.268885783767 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") + Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') + (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") + (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") + (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") + (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') + (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") + (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") + (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') + (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") + (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') + (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") + (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') + (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") + (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') + (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') + (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') + (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") + (A') (A') (A') (A') (A') + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Thu Apr 4 23:27:20 2019, MaxMem= 13421772800 cpu: 7.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=218471707. + IVT= 157662 IEndB= 157662 NGot= 13421772800 MDV= 13276060513 + LenX= 13276060513 LenY= 13276015972 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -114.969336357450 + DIIS: error= 3.53D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -114.969336357450 IErMin= 1 ErrMin= 3.53D-02 + ErrMax= 3.53D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-01 BMatP= 2.54D-01 + IDIUse=3 WtCom= 6.47D-01 WtEn= 3.53D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.451 Goal= None Shift= 0.000 + GapD= 0.451 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=1.52D-03 MaxDP=5.18D-02 OVMax= 1.04D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -115.065758777365 Delta-E= -0.096422419915 Rises=F Damp=F + DIIS: error= 1.61D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -115.065758777365 IErMin= 2 ErrMin= 1.61D-02 + ErrMax= 1.61D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-02 BMatP= 2.54D-01 + IDIUse=3 WtCom= 8.39D-01 WtEn= 1.61D-01 + Coeff-Com: 0.214D+00 0.786D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.180D+00 0.820D+00 + Gap= 0.515 Goal= None Shift= 0.000 + RMSDP=7.07D-04 MaxDP=3.02D-02 DE=-9.64D-02 OVMax= 4.81D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -115.089067549883 Delta-E= -0.023308772518 Rises=F Damp=F + DIIS: error= 4.29D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -115.089067549883 IErMin= 3 ErrMin= 4.29D-03 + ErrMax= 4.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-03 BMatP= 3.74D-02 + IDIUse=3 WtCom= 9.57D-01 WtEn= 4.29D-02 + Coeff-Com: -0.185D-01 0.222D+00 0.797D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.177D-01 0.212D+00 0.806D+00 + Gap= 0.481 Goal= None Shift= 0.000 + RMSDP=1.72D-04 MaxDP=6.90D-03 DE=-2.33D-02 OVMax= 1.28D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -115.091665438705 Delta-E= -0.002597888822 Rises=F Damp=F + DIIS: error= 7.16D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -115.091665438705 IErMin= 4 ErrMin= 7.16D-04 + ErrMax= 7.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.94D-05 BMatP= 4.13D-03 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.16D-03 + Coeff-Com: -0.815D-02 0.325D-01 0.193D+00 0.782D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.809D-02 0.322D-01 0.192D+00 0.784D+00 + Gap= 0.479 Goal= None Shift= 0.000 + RMSDP=2.90D-05 MaxDP=8.36D-04 DE=-2.60D-03 OVMax= 2.78D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -115.091753296873 Delta-E= -0.000087858168 Rises=F Damp=F + DIIS: error= 2.23D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -115.091753296873 IErMin= 5 ErrMin= 2.23D-04 + ErrMax= 2.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-06 BMatP= 9.94D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.23D-03 + Coeff-Com: 0.142D-02-0.179D-01-0.672D-01 0.542D-02 0.108D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.142D-02-0.179D-01-0.671D-01 0.541D-02 0.108D+01 + Gap= 0.479 Goal= None Shift= 0.000 + RMSDP=1.49D-05 MaxDP=5.24D-04 DE=-8.79D-05 OVMax= 9.21D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -115.091762383770 Delta-E= -0.000009086897 Rises=F Damp=F + DIIS: error= 4.06D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -115.091762383770 IErMin= 6 ErrMin= 4.06D-05 + ErrMax= 4.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-07 BMatP= 5.77D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.446D-03-0.177D-02-0.860D-02-0.458D-01-0.925D-01 0.115D+01 + Coeff: 0.446D-03-0.177D-02-0.860D-02-0.458D-01-0.925D-01 0.115D+01 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=4.48D-06 MaxDP=1.30D-04 DE=-9.09D-06 OVMax= 3.22D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -115.091763003941 Delta-E= -0.000000620170 Rises=F Damp=F + DIIS: error= 1.13D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -115.091763003941 IErMin= 7 ErrMin= 1.13D-05 + ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-08 BMatP= 2.37D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.192D-03 0.130D-02 0.584D-02 0.123D-01-0.147D-01-0.360D+00 + Coeff-Com: 0.136D+01 + Coeff: -0.192D-03 0.130D-02 0.584D-02 0.123D-01-0.147D-01-0.360D+00 + Coeff: 0.136D+01 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=1.06D-06 MaxDP=3.81D-05 DE=-6.20D-07 OVMax= 9.48D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -115.091763036582 Delta-E= -0.000000032641 Rises=F Damp=F + DIIS: error= 1.92D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -115.091763036582 IErMin= 8 ErrMin= 1.92D-06 + ErrMax= 1.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-10 BMatP= 1.16D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.271D-04-0.227D-03-0.114D-02-0.179D-02 0.572D-02 0.634D-01 + Coeff-Com: -0.383D+00 0.132D+01 + Coeff: 0.271D-04-0.227D-03-0.114D-02-0.179D-02 0.572D-02 0.634D-01 + Coeff: -0.383D+00 0.132D+01 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=2.20D-07 MaxDP=5.72D-06 DE=-3.26D-08 OVMax= 1.80D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -115.091763037629 Delta-E= -0.000000001047 Rises=F Damp=F + DIIS: error= 3.07D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -115.091763037629 IErMin= 9 ErrMin= 3.07D-07 + ErrMax= 3.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-11 BMatP= 3.72D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.160D-05 0.234D-04 0.152D-03 0.382D-04-0.158D-02-0.400D-02 + Coeff-Com: 0.572D-01-0.344D+00 0.129D+01 + Coeff: -0.160D-05 0.234D-04 0.152D-03 0.382D-04-0.158D-02-0.400D-02 + Coeff: 0.572D-01-0.344D+00 0.129D+01 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=3.33D-08 MaxDP=6.90D-07 DE=-1.05D-09 OVMax= 2.60D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -115.091763037659 Delta-E= -0.000000000030 Rises=F Damp=F + DIIS: error= 5.24D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -115.091763037659 IErMin=10 ErrMin= 5.24D-08 + ErrMax= 5.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-13 BMatP= 1.15D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.536D-06 0.356D-05 0.108D-04 0.523D-04 0.335D-04-0.116D-02 + Coeff-Com: 0.364D-02 0.469D-02-0.185D+00 0.118D+01 + Coeff: -0.536D-06 0.356D-05 0.108D-04 0.523D-04 0.335D-04-0.116D-02 + Coeff: 0.364D-02 0.469D-02-0.185D+00 0.118D+01 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=7.43D-09 MaxDP=1.90D-07 DE=-3.04D-11 OVMax= 5.20D-07 + + SCF Done: E(ROHF) = -115.091763038 A.U. after 10 cycles + NFock= 10 Conv=0.74D-08 -V/T= 2.0017 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.148942035817D+02 PE=-3.517447318479D+02 EE= 8.144684724717D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Thu Apr 4 23:27:23 2019, MaxMem= 13421772800 cpu: 87.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.98D-04 + Largest core mixing into a valence orbital is 2.59D-05 + Largest valence mixing into a core orbital is 1.98D-04 + Largest core mixing into a valence orbital is 2.59D-05 + Range of M.O.s used for correlation: 3 184 + NBasis= 184 NAE= 9 NBE= 9 NFC= 2 NFV= 0 + NROrb= 182 NOA= 7 NOB= 7 NVA= 175 NVB= 175 + + **** Warning!!: The largest alpha MO coefficient is 0.39116987D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.39116987D+02 + + Singles contribution to E2= -0.3975718820D-13 + Leave Link 801 at Thu Apr 4 23:27:24 2019, MaxMem= 13421772800 cpu: 19.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 13420665500 + LASXX= 10302783 LTotXX= 10302783 LenRXX= 20805252 + LTotAB= 10502469 MaxLAS= 22906520 LenRXY= 0 + NonZer= 31108035 LenScr= 47185920 LnRSAI= 22906520 + LnScr1= 34799616 LExtra= 0 Total= 125697308 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 13420665500 + LASXX= 10302783 LTotXX= 10302783 LenRXX= 20011667 + LTotAB= 9708884 MaxLAS= 22906520 LenRXY= 0 + NonZer= 30314450 LenScr= 46137344 LnRSAI= 22906520 + LnScr1= 34799616 LExtra= 0 Total= 123855147 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1372879790D-01 E2= -0.5003231324D-01 + alpha-beta T2 = 0.8723228248D-01 E2= -0.3369738777D+00 + beta-beta T2 = 0.1372879790D-01 E2= -0.5003231324D-01 + ANorm= 0.1055788747D+01 + E2 = -0.4370385042D+00 EUMP2 = -0.11552880154187D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.11509176304D+03 E(PMP2)= -0.11552880154D+03 + Leave Link 804 at Thu Apr 4 23:27:32 2019, MaxMem= 13421772800 cpu: 181.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=218315719. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.22542476D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 8.3133895D-02 conv= 1.00D-05. + RLE energy= -0.4288784987 + E3= -0.14227215D-01 EROMP3= -0.11554302876D+03 + E4(SDQ)= -0.39579830D-02 ROMP4(SDQ)= -0.11554698674D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.42872324 E(Corr)= -115.52048628 + NORM(A)= 0.10533031D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.4402019D-01 conv= 1.00D-05. + RLE energy= -0.4316097329 + DE(Corr)= -0.44261356 E(CORR)= -115.53437659 Delta=-1.39D-02 + NORM(A)= 0.10540735D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.6927281D-01 conv= 1.00D-05. + RLE energy= -0.4424276491 + DE(Corr)= -0.44459122 E(CORR)= -115.53635426 Delta=-1.98D-03 + NORM(A)= 0.10580715D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.1711000D-01 conv= 1.00D-05. + RLE energy= -0.4589084405 + DE(Corr)= -0.44871444 E(CORR)= -115.54047748 Delta=-4.12D-03 + NORM(A)= 0.10668333D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 7.9670430D-02 conv= 1.00D-05. + RLE energy= -0.4543603701 + DE(Corr)= -0.45662487 E(CORR)= -115.54838790 Delta=-7.91D-03 + NORM(A)= 0.10642862D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.8023061D-03 conv= 1.00D-05. + RLE energy= -0.4545941686 + DE(Corr)= -0.45447033 E(CORR)= -115.54623336 Delta= 2.15D-03 + NORM(A)= 0.10644479D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.1344612D-03 conv= 1.00D-05. + RLE energy= -0.4545884766 + DE(Corr)= -0.45458783 E(CORR)= -115.54635087 Delta=-1.18D-04 + NORM(A)= 0.10644526D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.5966318D-04 conv= 1.00D-05. + RLE energy= -0.4545888280 + DE(Corr)= -0.45459095 E(CORR)= -115.54635398 Delta=-3.11D-06 + NORM(A)= 0.10644524D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.0898585D-04 conv= 1.00D-05. + RLE energy= -0.4545892288 + DE(Corr)= -0.45458859 E(CORR)= -115.54635162 Delta= 2.36D-06 + NORM(A)= 0.10644532D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 8.7733030D-05 conv= 1.00D-05. + RLE energy= -0.4545882330 + DE(Corr)= -0.45458906 E(CORR)= -115.54635210 Delta=-4.72D-07 + NORM(A)= 0.10644527D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.0445049D-05 conv= 1.00D-05. + RLE energy= -0.4545886968 + DE(Corr)= -0.45458871 E(CORR)= -115.54635175 Delta= 3.45D-07 + NORM(A)= 0.10644529D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 9.6301004D-06 conv= 1.00D-05. + RLE energy= -0.4545887229 + DE(Corr)= -0.45458873 E(CORR)= -115.54635176 Delta=-1.29D-08 + NORM(A)= 0.10644529D+01 + CI/CC converged in 12 iterations to DelEn=-1.29D-08 Conv= 1.00D-07 ErrA1= 9.63D-06 Conv= 1.00D-05 + Largest amplitude= 1.69D-02 + Time for triples= 33968.83 seconds. + T4(CCSD)= -0.16455772D-01 + T5(CCSD)= 0.56913888D-03 + CCSD(T)= -0.11556223840D+03 + Discarding MO integrals. + Leave Link 913 at Thu Apr 4 23:55:40 2019, MaxMem= 13421772800 cpu: 39110.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") + Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') + (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') + (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") + (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') + (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') + (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") + (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') + (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') + (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') + (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') + (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") + (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") + (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') + (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') + (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') + (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') + (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") + (A') (A') (A') (A') (A') + The electronic state is 1-A'. + Alpha occ. eigenvalues -- -20.56087 -11.27334 -1.36027 -0.92373 -0.69251 + Alpha occ. eigenvalues -- -0.61895 -0.59430 -0.50331 -0.45115 + Alpha virt. eigenvalues -- 0.02847 0.04291 0.04676 0.05305 0.09920 + Alpha virt. eigenvalues -- 0.11647 0.12906 0.13997 0.16540 0.17283 + Alpha virt. eigenvalues -- 0.18275 0.21110 0.21560 0.26853 0.26880 + Alpha virt. eigenvalues -- 0.29277 0.30032 0.32080 0.32173 0.33288 + Alpha virt. eigenvalues -- 0.34334 0.35148 0.36899 0.39140 0.40863 + Alpha virt. eigenvalues -- 0.43260 0.43692 0.44521 0.45473 0.46086 + Alpha virt. eigenvalues -- 0.47955 0.50744 0.51383 0.52633 0.66478 + Alpha virt. eigenvalues -- 0.66696 0.68072 0.75273 0.76999 0.78036 + Alpha virt. eigenvalues -- 0.79128 0.80568 0.84939 0.85625 0.88669 + Alpha virt. eigenvalues -- 0.90018 0.93198 0.93455 0.93732 0.94980 + Alpha virt. eigenvalues -- 0.97423 0.97782 0.98302 1.01649 1.04334 + Alpha virt. eigenvalues -- 1.07084 1.07272 1.09404 1.11004 1.12285 + Alpha virt. eigenvalues -- 1.13732 1.14461 1.17715 1.19902 1.20121 + Alpha virt. eigenvalues -- 1.25164 1.29570 1.31546 1.37120 1.40872 + Alpha virt. eigenvalues -- 1.43636 1.53068 1.55403 1.55804 1.59447 + Alpha virt. eigenvalues -- 1.59981 1.61132 1.64945 1.65665 1.67114 + Alpha virt. eigenvalues -- 1.70093 1.73313 1.75309 1.88390 1.93023 + Alpha virt. eigenvalues -- 1.95699 1.97231 2.03412 2.03769 2.07205 + Alpha virt. eigenvalues -- 2.07985 2.16074 2.17463 2.37728 2.47589 + Alpha virt. eigenvalues -- 2.48057 2.51169 2.55297 2.58399 2.72880 + Alpha virt. eigenvalues -- 2.75650 2.78315 2.84042 2.88988 2.94246 + Alpha virt. eigenvalues -- 2.97979 3.05285 3.18613 3.31927 3.38162 + Alpha virt. eigenvalues -- 3.52768 3.54883 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0.21362 0.21362 0.00000 + 164 3S -0.03046 -0.01523 -0.01523 0.00000 + 165 4S -0.00123 -0.00062 -0.00062 0.00000 + 166 5PX 0.00207 0.00104 0.00104 0.00000 + 167 5PY 0.00162 0.00081 0.00081 0.00000 + 168 5PZ 0.00486 0.00243 0.00243 0.00000 + 169 6PX 0.00762 0.00381 0.00381 0.00000 + 170 6PY 0.00274 0.00137 0.00137 0.00000 + 171 6PZ 0.00515 0.00258 0.00258 0.00000 + 172 7PX -0.00305 -0.00153 -0.00153 0.00000 + 173 7PY 0.00592 0.00296 0.00296 0.00000 + 174 7PZ 0.00622 0.00311 0.00311 0.00000 + 175 8D 0 0.00063 0.00032 0.00032 0.00000 + 176 8D+1 0.00049 0.00024 0.00024 0.00000 + 177 8D-1 0.00046 0.00023 0.00023 0.00000 + 178 8D+2 0.00026 0.00013 0.00013 0.00000 + 179 8D-2 0.00019 0.00009 0.00009 0.00000 + 180 9D 0 0.00071 0.00035 0.00035 0.00000 + 181 9D+1 -0.00008 -0.00004 -0.00004 0.00000 + 182 9D-1 -0.00102 -0.00051 -0.00051 0.00000 + 183 9D+2 -0.00054 -0.00027 -0.00027 0.00000 + 184 9D-2 -0.00005 -0.00003 -0.00003 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 5.377852 0.067400 0.396174 0.017271 0.378547 0.378547 + 2 O 0.067400 8.247757 -0.014187 0.192518 0.004024 0.004024 + 3 H 0.396174 -0.014187 0.280098 -0.004314 0.010612 0.010612 + 4 H 0.017271 0.192518 -0.004314 0.584993 0.006759 0.006759 + 5 H 0.378547 0.004024 0.010612 0.006759 0.303589 -0.003684 + 6 H 0.378547 0.004024 0.010612 0.006759 -0.003684 0.303589 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C -0.615790 0.000000 + 2 O -0.501536 0.000000 + 3 H 0.321004 0.000000 + 4 H 0.196014 0.000000 + 5 H 0.300154 0.000000 + 6 H 0.300154 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.305522 0.000000 + 2 O -0.305522 0.000000 + Electronic spatial extent (au): = 84.4423 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 1.4457 Y= 1.0508 Z= 0.0000 Tot= 1.7872 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -11.6813 YY= -13.4757 ZZ= -13.7501 + XY= -2.1371 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.2877 YY= -0.5066 ZZ= -0.7811 + XY= -2.1371 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 1.2241 YYY= -3.5755 ZZZ= 0.0000 XYY= 2.4024 + XXY= -2.2705 XXZ= 0.0000 XZZ= 0.6947 YZZ= -0.1975 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -19.0386 YYYY= -63.3734 ZZZZ= -19.8596 XXXY= -1.3931 + XXXZ= 0.0000 YYYX= -1.4483 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -12.4960 XXZZ= -6.9318 YYZZ= -14.3776 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.9704 + N-N= 4.031191798138D+01 E-N=-3.517447308832D+02 KE= 1.148942035817D+02 + Symmetry A' KE= 1.083643735134D+02 + Symmetry A" KE= 6.529830068302D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -20.560867 29.189550 + 2 O -11.273338 16.024518 + 3 O -1.360268 2.543204 + 4 O -0.923733 1.501822 + 5 O -0.692508 1.623362 + 6 O -0.618952 1.311039 + 7 O -0.594296 1.661597 + 8 O -0.503311 1.638134 + 9 O -0.451145 1.953876 + 10 V 0.028475 0.068792 + 11 V 0.042913 0.071470 + 12 V 0.046763 0.060598 + 13 V 0.053050 0.068100 + 14 V 0.099201 0.134696 + 15 V 0.116472 0.172760 + 16 V 0.129062 0.156873 + 17 V 0.139971 0.275231 + 18 V 0.165395 0.246203 + 19 V 0.172831 0.315937 + 20 V 0.182754 0.242648 + 21 V 0.211104 0.370521 + 22 V 0.215602 0.353817 + 23 V 0.268532 0.387143 + 24 V 0.268798 0.506982 + 25 V 0.292770 0.341962 + 26 V 0.300320 0.350431 + 27 V 0.320798 0.354105 + 28 V 0.321733 0.461219 + 29 V 0.332877 0.428373 + 30 V 0.343344 0.428615 + 31 V 0.351481 0.363012 + 32 V 0.368992 0.579098 + 33 V 0.391398 0.583662 + 34 V 0.408634 0.494714 + 35 V 0.432602 0.703600 + 36 V 0.436917 0.541004 + 37 V 0.445213 0.795092 + 38 V 0.454734 1.000692 + 39 V 0.460864 0.545842 + 40 V 0.479546 0.718304 + 41 V 0.507436 1.355052 + 42 V 0.513825 0.717748 + 43 V 0.526328 0.987940 + 44 V 0.664778 0.982739 + 45 V 0.666961 0.971326 + 46 V 0.680720 1.044097 + 47 V 0.752733 1.240753 + 48 V 0.769994 0.909417 + 49 V 0.780357 1.165093 + 50 V 0.791278 1.270707 + 51 V 0.805682 1.110103 + 52 V 0.849391 1.387995 + 53 V 0.856251 1.131268 + 54 V 0.886693 0.962792 + 55 V 0.900178 1.471175 + 56 V 0.931983 1.050527 + 57 V 0.934553 1.042623 + 58 V 0.937324 1.115252 + 59 V 0.949803 1.250832 + 60 V 0.974232 1.324705 + 61 V 0.977824 1.174739 + 62 V 0.983022 1.133170 + 63 V 1.016491 1.322381 + 64 V 1.043341 1.316849 + 65 V 1.070839 1.331999 + 66 V 1.072724 1.579178 + 67 V 1.094043 1.339215 + 68 V 1.110044 1.328456 + 69 V 1.122845 1.171301 + 70 V 1.137319 1.443734 + 71 V 1.144612 1.440139 + 72 V 1.177148 1.250776 + 73 V 1.199019 1.350372 + 74 V 1.201210 1.320741 + 75 V 1.251639 1.336642 + 76 V 1.295702 1.398010 + 77 V 1.315462 1.459847 + 78 V 1.371201 1.673325 + 79 V 1.408725 1.728141 + 80 V 1.436355 1.832105 + 81 V 1.530684 1.837630 + 82 V 1.554033 1.771920 + 83 V 1.558040 1.855601 + 84 V 1.594467 1.924996 + 85 V 1.599815 2.078066 + 86 V 1.611324 2.140574 + 87 V 1.649445 1.982753 + 88 V 1.656648 1.894093 + 89 V 1.671140 2.049184 + 90 V 1.700926 2.111238 + 91 V 1.733134 2.382753 + 92 V 1.753095 2.021934 + 93 V 1.883904 2.397086 + 94 V 1.930229 2.442539 + 95 V 1.956987 2.525029 + 96 V 1.972309 2.339236 + 97 V 2.034120 2.180813 + 98 V 2.037687 2.469366 + 99 V 2.072045 2.595688 + 100 V 2.079851 2.709465 + 101 V 2.160735 2.453984 + 102 V 2.174631 2.617862 + 103 V 2.377285 3.070965 + 104 V 2.475895 2.796818 + 105 V 2.480567 3.154548 + 106 V 2.511689 2.946938 + 107 V 2.552968 3.422869 + 108 V 2.583991 3.962326 + 109 V 2.728803 3.322202 + 110 V 2.756497 3.061356 + 111 V 2.783152 3.159029 + 112 V 2.840424 3.527012 + 113 V 2.889883 3.269174 + 114 V 2.942462 3.349219 + 115 V 2.979791 3.664050 + 116 V 3.052846 4.043538 + 117 V 3.186127 4.198794 + 118 V 3.319267 4.307052 + 119 V 3.381621 4.252391 + 120 V 3.527684 5.302893 + 121 V 3.548827 4.327889 + 122 V 3.573871 4.078810 + 123 V 3.623686 4.445282 + 124 V 3.634247 4.838937 + 125 V 3.703303 4.706430 + 126 V 3.777681 4.877354 + 127 V 3.849670 5.188872 + 128 V 3.879773 5.219203 + 129 V 3.933336 4.671547 + 130 V 3.946975 5.954873 + 131 V 3.990963 4.501126 + 132 V 4.058056 4.992841 + 133 V 4.081323 4.708498 + 134 V 4.098372 5.168926 + 135 V 4.161581 5.464342 + 136 V 4.198298 5.078334 + 137 V 4.221735 5.162969 + 138 V 4.227965 4.647606 + 139 V 4.275234 5.372667 + 140 V 4.469052 5.199625 + 141 V 4.494567 4.994433 + 142 V 4.516126 6.445348 + 143 V 4.540404 5.338558 + 144 V 4.602741 5.973128 + 145 V 4.635995 5.391030 + 146 V 4.748391 5.563269 + 147 V 4.750393 5.516792 + 148 V 4.754126 5.545619 + 149 V 4.902289 5.678161 + 150 V 4.960000 5.750502 + 151 V 5.008526 5.588462 + 152 V 5.019047 5.419948 + 153 V 5.057173 6.374435 + 154 V 5.123018 6.149490 + 155 V 5.231388 5.893081 + 156 V 5.248810 6.220828 + 157 V 5.366363 7.398853 + 158 V 5.459570 6.816283 + 159 V 5.513490 6.988419 + 160 V 5.578190 6.543243 + 161 V 5.579322 6.189815 + 162 V 5.612317 6.618031 + 163 V 5.699245 6.792042 + 164 V 6.083982 7.041411 + 165 V 6.084489 7.366904 + 166 V 6.107407 7.334374 + 167 V 6.161205 8.592294 + 168 V 6.560450 8.670384 + 169 V 6.611164 7.718250 + 170 V 6.624871 7.563615 + 171 V 6.877434 7.823653 + 172 V 6.892318 7.839075 + 173 V 7.064064 8.100963 + 174 V 7.263530 9.191824 + 175 V 7.307451 8.339273 + 176 V 7.366103 9.806650 + 177 V 7.472008 8.849636 + 178 V 7.526281 9.798730 + 179 V 7.726607 10.166071 + 180 V 7.840730 10.674711 + 181 V 8.135716 10.373989 + 182 V 8.506271 11.330645 + 183 V 15.554748 40.214265 + 184 V 17.539783 40.948957 + Total kinetic energy from orbitals= 1.148942035817D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 O(17) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + 6 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Apr 4 23:55:41 2019, MaxMem= 13421772800 cpu: 12.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\C1H4O1\LOOS\04-Apr-20 + 19\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\C\O,1,1.41526 + 798\H,1,1.09348232,2,106.94071399\H,2,0.96129158,1,107.8511363,3,180., + 0\X,1,1.,2,131.31510075,3,180.,0\H,1,1.10037418,5,54.13726394,2,90.,0\ + H,1,1.10037418,5,54.13726394,2,-90.,0\\Version=ES64L-G09RevD.01\State= + 1-A'\HF=-115.091763\MP2=-115.5288015\MP3=-115.5430288\PUHF=-115.091763 + \PMP2-0=-115.5288015\MP4SDQ=-115.5469867\CCSD=-115.5463518\CCSD(T)=-11 + 5.5622384\RMSD=7.431e-09\PG=CS [SG(C1H2O1),X(H2)]\\@ + + + MAN IS THE MEASURE OF ALL THINGS. + -- PROTAGORAS (5TH CENTURY B.C.) + Job cpu time: 0 days 10 hours 57 minutes 15.0 seconds. + File lengths (MBytes): RWF= 1431 Int= 0 D2E= 0 Chk= 4 Scr= 1 + Normal termination of Gaussian 09 at Thu Apr 4 23:55:41 2019. diff --git a/G09/Large_core/Molecules/avtz/CN.out b/G09/Large_core/Molecules/avtz/CN.out new file mode 100644 index 0000000..ecfc26b --- /dev/null +++ b/G09/Large_core/Molecules/avtz/CN.out @@ -0,0 +1,5646 @@ + Entering Gaussian System, Link 0=g09 + Input=CN.inp + Output=CN.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-120667.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 120668. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 4-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Thu Apr 4 23:55:41 2019, MaxMem= 13421772800 cpu: 1.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + C + N 1 R + Variables: + R 1.16945 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 12 14 + AtmWgt= 12.0000000 14.0030740 + NucSpn= 0 2 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 2.0440000 + NMagM= 0.0000000 0.4037610 + AtZNuc= 6.0000000 7.0000000 + Leave Link 101 at Thu Apr 4 23:55:41 2019, MaxMem= 13421772800 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 7 0 0.000000 0.000000 1.169451 + --------------------------------------------------------------------- + Stoichiometry CN(2) + Framework group C*V[C*(CN)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 -0.629705 + 2 7 0 0.000000 0.000000 0.539747 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 57.1838002 57.1838002 + Leave Link 202 at Thu Apr 4 23:55:41 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 60 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -1.189969085987 + 0.8236000000D+04 0.5419783203D-03 + 0.1235000000D+04 0.4192873817D-02 + 0.2808000000D+03 0.2152216205D-01 + 0.7927000000D+02 0.8353432195D-01 + 0.2559000000D+02 0.2395828457D+00 + 0.8997000000D+01 0.4428528419D+00 + 0.3319000000D+01 0.3517995618D+00 + Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 -1.189969085987 + 0.2808000000D+03 -0.5949224937D-04 + 0.7927000000D+02 -0.1148158310D-02 + 0.2559000000D+02 -0.1001913745D-01 + 0.8997000000D+01 -0.6121949230D-01 + 0.3319000000D+01 -0.1732698541D+00 + 0.3643000000D+00 0.1072915192D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -1.189969085987 + 0.9059000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -1.189969085987 + 0.1285000000D+00 0.1000000000D+01 + Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 -1.189969085987 + 0.4402000000D-01 0.1000000000D+01 + Atom C1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 -1.189969085987 + 0.1871000000D+02 0.3942638716D-01 + 0.4133000000D+01 0.2440889849D+00 + 0.1200000000D+01 0.8154920089D+00 + Atom C1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 -1.189969085987 + 0.3827000000D+00 0.1000000000D+01 + Atom C1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 -1.189969085987 + 0.1209000000D+00 0.1000000000D+01 + Atom C1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 -1.189969085987 + 0.3569000000D-01 0.1000000000D+01 + Atom C1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 -1.189969085987 + 0.1097000000D+01 0.1000000000D+01 + Atom C1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 -1.189969085987 + 0.3180000000D+00 0.1000000000D+01 + Atom C1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 -1.189969085987 + 0.1000000000D+00 0.1000000000D+01 + Atom C1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 -1.189969085987 + 0.7610000000D+00 0.1000000000D+01 + Atom C1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 -1.189969085987 + 0.2680000000D+00 0.1000000000D+01 + Atom N2 Shell 15 S 7 bf 47 - 47 0.000000000000 0.000000000000 1.019973502274 + 0.1142000000D+05 0.5345638595D-03 + 0.1712000000D+04 0.4134356596D-02 + 0.3893000000D+03 0.2123353578D-01 + 0.1100000000D+03 0.8250062241D-01 + 0.3557000000D+02 0.2381388709D+00 + 0.1254000000D+02 0.4425515469D+00 + 0.4644000000D+01 0.3537574220D+00 + Atom N2 Shell 16 S 6 bf 48 - 48 0.000000000000 0.000000000000 1.019973502274 + 0.3893000000D+03 -0.4898673501D-04 + 0.1100000000D+03 -0.1195273230D-02 + 0.3557000000D+02 -0.1034907144D-01 + 0.1254000000D+02 -0.6486801896D-01 + 0.4644000000D+01 -0.1715524774D+00 + 0.5118000000D+00 0.1072895678D+01 + Atom N2 Shell 17 S 1 bf 49 - 49 0.000000000000 0.000000000000 1.019973502274 + 0.1293000000D+01 0.1000000000D+01 + Atom N2 Shell 18 S 1 bf 50 - 50 0.000000000000 0.000000000000 1.019973502274 + 0.1787000000D+00 0.1000000000D+01 + Atom N2 Shell 19 S 1 bf 51 - 51 0.000000000000 0.000000000000 1.019973502274 + 0.5760000000D-01 0.1000000000D+01 + Atom N2 Shell 20 P 3 bf 52 - 54 0.000000000000 0.000000000000 1.019973502274 + 0.2663000000D+02 0.3980721230D-01 + 0.5948000000D+01 0.2490026605D+00 + 0.1742000000D+01 0.8104797267D+00 + Atom N2 Shell 21 P 1 bf 55 - 57 0.000000000000 0.000000000000 1.019973502274 + 0.5550000000D+00 0.1000000000D+01 + Atom N2 Shell 22 P 1 bf 58 - 60 0.000000000000 0.000000000000 1.019973502274 + 0.1725000000D+00 0.1000000000D+01 + Atom N2 Shell 23 P 1 bf 61 - 63 0.000000000000 0.000000000000 1.019973502274 + 0.4910000000D-01 0.1000000000D+01 + Atom N2 Shell 24 D 1 bf 64 - 68 0.000000000000 0.000000000000 1.019973502274 + 0.1654000000D+01 0.1000000000D+01 + Atom N2 Shell 25 D 1 bf 69 - 73 0.000000000000 0.000000000000 1.019973502274 + 0.4690000000D+00 0.1000000000D+01 + Atom N2 Shell 26 D 1 bf 74 - 78 0.000000000000 0.000000000000 1.019973502274 + 0.1510000000D+00 0.1000000000D+01 + Atom N2 Shell 27 F 1 bf 79 - 85 0.000000000000 0.000000000000 1.019973502274 + 0.1093000000D+01 0.1000000000D+01 + Atom N2 Shell 28 F 1 bf 86 - 92 0.000000000000 0.000000000000 1.019973502274 + 0.3640000000D+00 0.1000000000D+01 + There are 48 symmetry adapted cartesian basis functions of A1 symmetry. + There are 10 symmetry adapted cartesian basis functions of A2 symmetry. + There are 26 symmetry adapted cartesian basis functions of B1 symmetry. + There are 26 symmetry adapted cartesian basis functions of B2 symmetry. + There are 38 symmetry adapted basis functions of A1 symmetry. + There are 10 symmetry adapted basis functions of A2 symmetry. + There are 22 symmetry adapted basis functions of B1 symmetry. + There are 22 symmetry adapted basis functions of B2 symmetry. + 92 basis functions, 144 primitive gaussians, 110 cartesian basis functions + 7 alpha electrons 6 beta electrons + nuclear repulsion energy 19.0050186023 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Thu Apr 4 23:55:41 2019, MaxMem= 13421772800 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 92 RedAO= T EigKep= 5.08D-04 NBF= 38 10 22 22 + NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 38 10 22 22 + Leave Link 302 at Thu Apr 4 23:55:42 2019, MaxMem= 13421772800 cpu: 4.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Apr 4 23:55:42 2019, MaxMem= 13421772800 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 3.57D-02 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -92.2043863185818 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) + Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) + (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) + (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) + (DLTA) (PHI) (PHI) (SG) (PI) (PI) (DLTA) (DLTA) + (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI) + (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (SG) + (PI) (PI) (SG) (DLTA) (DLTA) (PHI) (PHI) (PI) + (PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) + (SG) (PHI) (PHI) (DLTA) (DLTA) (DLTA) (DLTA) (PI) + (PI) (SG) (PI) (PI) (SG) (SG) (SG) + The electronic state of the initial guess is 2-SG. + Leave Link 401 at Thu Apr 4 23:55:42 2019, MaxMem= 13421772800 cpu: 5.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11561144. + IVT= 58370 IEndB= 58370 NGot= 13421772800 MDV= 13417026405 + LenX= 13417026405 LenY= 13417013864 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -92.1373752897899 + DIIS: error= 3.92D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -92.1373752897899 IErMin= 1 ErrMin= 3.92D-02 + ErrMax= 3.92D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-01 BMatP= 1.85D-01 + IDIUse=3 WtCom= 6.08D-01 WtEn= 3.92D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.327 Goal= None Shift= 0.000 + GapD= 0.327 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=3.27D-03 MaxDP=1.05D-01 OVMax= 1.38D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -92.1686660198830 Delta-E= -0.031290730093 Rises=F Damp=T + DIIS: error= 1.94D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -92.1686660198830 IErMin= 2 ErrMin= 1.94D-02 + ErrMax= 1.94D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-02 BMatP= 1.85D-01 + IDIUse=3 WtCom= 8.06D-01 WtEn= 1.94D-01 + Coeff-Com: -0.261D+00 0.126D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.211D+00 0.121D+01 + Gap= 0.282 Goal= None Shift= 0.000 + RMSDP=2.23D-03 MaxDP=6.62D-02 DE=-3.13D-02 OVMax= 1.37D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -92.1983579921534 Delta-E= -0.029691972270 Rises=F Damp=F + DIIS: error= 2.53D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -92.1983579921534 IErMin= 2 ErrMin= 1.94D-02 + ErrMax= 2.53D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-02 BMatP= 3.75D-02 + IDIUse=3 WtCom= 7.47D-01 WtEn= 2.53D-01 + Coeff-Com: -0.344D+00 0.657D+00 0.687D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.257D+00 0.491D+00 0.767D+00 + Gap= 0.308 Goal= None Shift= 0.000 + RMSDP=2.74D-03 MaxDP=9.28D-02 DE=-2.97D-02 OVMax= 1.07D-01 + + Cycle 4 Pass 1 IDiag 1: + E= -92.2167120676499 Delta-E= -0.018354075497 Rises=F Damp=F + DIIS: error= 4.35D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -92.2167120676499 IErMin= 4 ErrMin= 4.35D-03 + ErrMax= 4.35D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-03 BMatP= 2.15D-02 + IDIUse=3 WtCom= 9.57D-01 WtEn= 4.35D-02 + Coeff-Com: -0.820D-01 0.141D+00 0.261D+00 0.681D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.785D-01 0.134D+00 0.250D+00 0.694D+00 + Gap= 0.299 Goal= None Shift= 0.000 + RMSDP=1.19D-03 MaxDP=3.94D-02 DE=-1.84D-02 OVMax= 2.02D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -92.2181733706448 Delta-E= -0.001461302995 Rises=F Damp=F + DIIS: error= 2.72D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -92.2181733706448 IErMin= 5 ErrMin= 2.72D-03 + ErrMax= 2.72D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-04 BMatP= 1.06D-03 + IDIUse=3 WtCom= 9.73D-01 WtEn= 2.72D-02 + Coeff-Com: -0.278D-01 0.567D-01-0.101D+00-0.111D+00 0.118D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.271D-01 0.552D-01-0.984D-01-0.108D+00 0.118D+01 + Gap= 0.296 Goal= None Shift= 0.000 + RMSDP=6.01D-04 MaxDP=2.00D-02 DE=-1.46D-03 OVMax= 9.29D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -92.2186820425252 Delta-E= -0.000508671880 Rises=F Damp=F + DIIS: error= 1.03D-03 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -92.2186820425252 IErMin= 6 ErrMin= 1.03D-03 + ErrMax= 1.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-05 BMatP= 3.41D-04 + IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02 + Coeff-Com: -0.833D-02 0.193D-01-0.600D-01-0.105D+00 0.177D+00 0.976D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.824D-02 0.191D-01-0.594D-01-0.104D+00 0.176D+00 0.977D+00 + Gap= 0.297 Goal= None Shift= 0.000 + RMSDP=3.09D-04 MaxDP=1.06D-02 DE=-5.09D-04 OVMax= 5.89D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -92.2188266403705 Delta-E= -0.000144597845 Rises=F Damp=F + DIIS: error= 4.92D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -92.2188266403705 IErMin= 7 ErrMin= 4.92D-04 + ErrMax= 4.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.49D-06 BMatP= 5.00D-05 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.92D-03 + Coeff-Com: -0.376D-02 0.778D-02-0.632D-02-0.231D-01-0.756D-01 0.661D-01 + Coeff-Com: 0.103D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: -0.374D-02 0.774D-02-0.629D-02-0.230D-01-0.753D-01 0.657D-01 + Coeff: 0.103D+01 + Gap= 0.298 Goal= None Shift= 0.000 + RMSDP=2.09D-04 MaxDP=6.61D-03 DE=-1.45D-04 OVMax= 2.39D-03 + + Cycle 8 Pass 1 IDiag 1: + E= -92.2188698948867 Delta-E= -0.000043254516 Rises=F Damp=F + DIIS: error= 2.80D-04 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -92.2188698948867 IErMin= 8 ErrMin= 2.80D-04 + ErrMax= 2.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-06 BMatP= 9.49D-06 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.80D-03 + Coeff-Com: -0.177D-02 0.265D-02 0.146D-01 0.137D-01 0.341D-02-0.430D+00 + Coeff-Com: 0.436D-01 0.135D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.177D-02 0.264D-02 0.146D-01 0.137D-01 0.340D-02-0.428D+00 + Coeff: 0.435D-01 0.135D+01 + Gap= 0.299 Goal= None Shift= 0.000 + RMSDP=1.05D-04 MaxDP=3.32D-03 DE=-4.33D-05 OVMax= 1.46D-03 + + Cycle 9 Pass 1 IDiag 1: + E= -92.2188844385140 Delta-E= -0.000014543627 Rises=F Damp=F + DIIS: error= 7.38D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -92.2188844385140 IErMin= 9 ErrMin= 7.38D-05 + ErrMax= 7.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-07 BMatP= 2.09D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.296D-03-0.601D-03-0.815D-03-0.131D-02 0.435D-01-0.798D-01 + Coeff-Com: -0.199D+00 0.329D+00 0.909D+00 + Coeff: 0.296D-03-0.601D-03-0.815D-03-0.131D-02 0.435D-01-0.798D-01 + Coeff: -0.199D+00 0.329D+00 0.909D+00 + Gap= 0.298 Goal= None Shift= 0.000 + RMSDP=4.20D-05 MaxDP=1.40D-03 DE=-1.45D-05 OVMax= 7.95D-04 + + Cycle 10 Pass 1 IDiag 1: + E= -92.2188849308981 Delta-E= -0.000000492384 Rises=F Damp=F + DIIS: error= 2.20D-05 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -92.2188849308981 IErMin=10 ErrMin= 2.20D-05 + ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-08 BMatP= 2.12D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.222D-03-0.400D-03-0.103D-02-0.196D-02 0.808D-02 0.265D-01 + Coeff-Com: -0.506D-01-0.724D-01 0.260D+00 0.832D+00 + Coeff: 0.222D-03-0.400D-03-0.103D-02-0.196D-02 0.808D-02 0.265D-01 + Coeff: -0.506D-01-0.724D-01 0.260D+00 0.832D+00 + Gap= 0.298 Goal= None Shift= 0.000 + RMSDP=2.26D-05 MaxDP=7.26D-04 DE=-4.92D-07 OVMax= 2.69D-04 + + Cycle 11 Pass 1 IDiag 1: + E= -92.2188849701527 Delta-E= -0.000000039255 Rises=F Damp=F + DIIS: error= 8.76D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -92.2188849701527 IErMin=11 ErrMin= 8.76D-06 + ErrMax= 8.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-09 BMatP= 2.82D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.119D-03-0.233D-03 0.830D-05-0.564D-04-0.274D-02 0.142D-01 + Coeff-Com: 0.548D-02-0.485D-01-0.489D-02 0.230D+00 0.806D+00 + Coeff: 0.119D-03-0.233D-03 0.830D-05-0.564D-04-0.274D-02 0.142D-01 + Coeff: 0.548D-02-0.485D-01-0.489D-02 0.230D+00 0.806D+00 + Gap= 0.298 Goal= None Shift= 0.000 + RMSDP=8.16D-06 MaxDP=2.67D-04 DE=-3.93D-08 OVMax= 7.56D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -92.2188849740369 Delta-E= -0.000000003884 Rises=F Damp=F + DIIS: error= 3.14D-06 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -92.2188849740369 IErMin=12 ErrMin= 3.14D-06 + ErrMax= 3.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-10 BMatP= 3.59D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.624D-04-0.123D-03 0.745D-04 0.245D-03-0.123D-02 0.251D-02 + Coeff-Com: 0.569D-02-0.831D-02-0.200D-01 0.300D-02 0.218D+00 0.800D+00 + Coeff: 0.624D-04-0.123D-03 0.745D-04 0.245D-03-0.123D-02 0.251D-02 + Coeff: 0.569D-02-0.831D-02-0.200D-01 0.300D-02 0.218D+00 0.800D+00 + Gap= 0.298 Goal= None Shift= 0.000 + RMSDP=1.29D-06 MaxDP=4.36D-05 DE=-3.88D-09 OVMax= 2.01D-05 + + Cycle 13 Pass 1 IDiag 1: + E= -92.2188849748949 Delta-E= -0.000000000858 Rises=F Damp=F + DIIS: error= 1.33D-06 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -92.2188849748949 IErMin=13 ErrMin= 1.33D-06 + ErrMax= 1.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.79D-11 BMatP= 5.78D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.954D-05-0.210D-04 0.619D-04 0.121D-03-0.232D-03-0.422D-03 + Coeff-Com: 0.154D-02 0.131D-02-0.520D-02-0.141D-01-0.585D-02 0.140D+00 + Coeff-Com: 0.883D+00 + Coeff: 0.954D-05-0.210D-04 0.619D-04 0.121D-03-0.232D-03-0.422D-03 + Coeff: 0.154D-02 0.131D-02-0.520D-02-0.141D-01-0.585D-02 0.140D+00 + Coeff: 0.883D+00 + Gap= 0.298 Goal= None Shift= 0.000 + RMSDP=3.35D-07 MaxDP=1.10D-05 DE=-8.58D-10 OVMax= 7.90D-06 + + Cycle 14 Pass 1 IDiag 1: + E= -92.2188849749816 Delta-E= -0.000000000087 Rises=F Damp=F + DIIS: error= 2.06D-07 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -92.2188849749816 IErMin=14 ErrMin= 2.06D-07 + ErrMax= 2.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-12 BMatP= 5.79D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.142D-05-0.268D-05-0.492D-05 0.135D-05 0.659D-04-0.102D-03 + Coeff-Com: -0.273D-03 0.308D-03 0.897D-03 0.786D-05-0.142D-01-0.587D-01 + Coeff-Com: 0.656D-01 0.101D+01 + Coeff: 0.142D-05-0.268D-05-0.492D-05 0.135D-05 0.659D-04-0.102D-03 + Coeff: -0.273D-03 0.308D-03 0.897D-03 0.786D-05-0.142D-01-0.587D-01 + Coeff: 0.656D-01 0.101D+01 + Gap= 0.298 Goal= None Shift= 0.000 + RMSDP=1.21D-07 MaxDP=3.84D-06 DE=-8.66D-11 OVMax= 1.37D-06 + + Cycle 15 Pass 1 IDiag 1: + E= -92.2188849749831 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 3.27D-08 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -92.2188849749831 IErMin=15 ErrMin= 3.27D-08 + ErrMax= 3.27D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-14 BMatP= 1.94D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.234D-06-0.360D-06-0.490D-05-0.630D-05 0.116D-04 0.452D-04 + Coeff-Com: -0.186D-03-0.201D-03 0.623D-03 0.175D-02 0.184D-03-0.206D-01 + Coeff-Com: -0.870D-01 0.235D+00 0.870D+00 + Coeff: 0.234D-06-0.360D-06-0.490D-05-0.630D-05 0.116D-04 0.452D-04 + Coeff: -0.186D-03-0.201D-03 0.623D-03 0.175D-02 0.184D-03-0.206D-01 + Coeff: -0.870D-01 0.235D+00 0.870D+00 + Gap= 0.298 Goal= None Shift= 0.000 + RMSDP=3.40D-08 MaxDP=1.21D-06 DE=-1.59D-12 OVMax= 3.47D-07 + + Cycle 16 Pass 1 IDiag 1: + E= -92.2188849749834 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 8.70D-09 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -92.2188849749834 IErMin=16 ErrMin= 8.70D-09 + ErrMax= 8.70D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-15 BMatP= 9.29D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.163D-06-0.325D-06 0.480D-07 0.465D-06-0.436D-05 0.119D-04 + Coeff-Com: 0.138D-05-0.401D-04 0.204D-04 0.102D-03 0.696D-03 0.144D-02 + Coeff-Com: -0.112D-01-0.109D-01 0.424D-01 0.978D+00 + Coeff: 0.163D-06-0.325D-06 0.480D-07 0.465D-06-0.436D-05 0.119D-04 + Coeff: 0.138D-05-0.401D-04 0.204D-04 0.102D-03 0.696D-03 0.144D-02 + Coeff: -0.112D-01-0.109D-01 0.424D-01 0.978D+00 + Gap= 0.298 Goal= None Shift= 0.000 + RMSDP=2.55D-09 MaxDP=8.57D-08 DE=-2.56D-13 OVMax= 4.91D-08 + + SCF Done: E(ROHF) = -92.2188849750 A.U. after 16 cycles + NFock= 16 Conv=0.25D-08 -V/T= 2.0027 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 9.196598329068D+01 PE=-2.539691619745D+02 EE= 5.077927510651D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Thu Apr 4 23:55:43 2019, MaxMem= 13421772800 cpu: 29.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 3.57D-02 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.91D-04 + Largest core mixing into a valence orbital is 3.81D-05 + Largest valence mixing into a core orbital is 2.12D-04 + Largest core mixing into a valence orbital is 4.37D-05 + Range of M.O.s used for correlation: 3 92 + NBasis= 92 NAE= 7 NBE= 6 NFC= 2 NFV= 0 + NROrb= 90 NOA= 5 NOB= 4 NVA= 85 NVB= 86 + + **** Warning!!: The largest alpha MO coefficient is 0.16694642D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.16649177D+02 + + Singles contribution to E2= -0.2708092497D-02 + Leave Link 801 at Thu Apr 4 23:55:44 2019, MaxMem= 13421772800 cpu: 9.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 5 LenV= 13421361291 + LASXX= 444816 LTotXX= 444816 LenRXX= 444816 + LTotAB= 465051 MaxLAS= 2747250 LenRXY= 2747250 + NonZer= 2879550 LenScr= 4718592 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 7910658 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 4 LenV= 13421361291 + LASXX= 356973 LTotXX= 356973 LenRXX= 2197800 + LTotAB= 331471 MaxLAS= 2197800 LenRXY= 331471 + NonZer= 2303640 LenScr= 3932160 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 6461431 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1659367360D-01 E2= -0.4536762342D-01 + alpha-beta T2 = 0.8914523690D-01 E2= -0.2413407149D+00 + beta-beta T2 = 0.1560596514D-01 E2= -0.3831848705D-01 + ANorm= 0.1060133155D+01 + E2 = -0.3277349178D+00 EUMP2 = -0.92546619892813D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.92218884975D+02 E(PMP2)= -0.92546619893D+02 + Leave Link 804 at Thu Apr 4 23:55:46 2019, MaxMem= 13421772800 cpu: 55.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=11504248. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + MP4(R+Q)= 0.31618147D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 8.4873622D-02 conv= 1.00D-05. + RLE energy= -0.3182341028 + E3= 0.64341148D-02 EROMP3= -0.92540185778D+02 + E4(SDQ)= -0.10497865D-01 ROMP4(SDQ)= -0.92550683643D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.31794476 E(Corr)= -92.536829739 + NORM(A)= 0.10557166D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 3.8028990D-01 conv= 1.00D-05. + RLE energy= -0.3168221745 + DE(Corr)= -0.31146794 E(CORR)= -92.530352911 Delta= 6.48D-03 + NORM(A)= 0.10552298D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 3.0277905D-01 conv= 1.00D-05. + RLE energy= -0.3235259307 + DE(Corr)= -0.31493051 E(CORR)= -92.533815485 Delta=-3.46D-03 + NORM(A)= 0.10607974D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.8492410D-01 conv= 1.00D-05. + RLE energy= -0.3366538789 + DE(Corr)= -0.32087074 E(CORR)= -92.539755710 Delta=-5.94D-03 + NORM(A)= 0.10974995D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.6986381D-01 conv= 1.00D-05. + RLE energy= -0.3354186133 + DE(Corr)= -0.33957965 E(CORR)= -92.558464628 Delta=-1.87D-02 + NORM(A)= 0.10948713D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 6.8519666D-02 conv= 1.00D-05. + RLE energy= -0.3332632465 + DE(Corr)= -0.33598017 E(CORR)= -92.554865143 Delta= 3.60D-03 + NORM(A)= 0.10910696D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.4153529D-02 conv= 1.00D-05. + RLE energy= -0.3331499187 + DE(Corr)= -0.33307289 E(CORR)= -92.551957864 Delta= 2.91D-03 + NORM(A)= 0.10938737D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 8.6403013D-03 conv= 1.00D-05. + RLE energy= -0.3333311792 + DE(Corr)= -0.33339279 E(CORR)= -92.552277768 Delta=-3.20D-04 + NORM(A)= 0.10946290D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 3.9997339D-03 conv= 1.00D-05. + RLE energy= -0.3333445306 + DE(Corr)= -0.33327283 E(CORR)= -92.552157809 Delta= 1.20D-04 + NORM(A)= 0.10950665D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 2.0775315D-03 conv= 1.00D-05. + RLE energy= -0.3332961934 + DE(Corr)= -0.33332473 E(CORR)= -92.552209710 Delta=-5.19D-05 + NORM(A)= 0.10949512D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 8.3706092D-04 conv= 1.00D-05. + RLE energy= -0.3333228738 + DE(Corr)= -0.33331157 E(CORR)= -92.552196548 Delta= 1.32D-05 + NORM(A)= 0.10949934D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 4.1595995D-04 conv= 1.00D-05. + RLE energy= -0.3333032792 + DE(Corr)= -0.33330772 E(CORR)= -92.552192699 Delta= 3.85D-06 + NORM(A)= 0.10949883D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.8688125D-04 conv= 1.00D-05. + RLE energy= -0.3333135005 + DE(Corr)= -0.33331176 E(CORR)= -92.552196737 Delta=-4.04D-06 + NORM(A)= 0.10950100D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 9.9165844D-05 conv= 1.00D-05. + RLE energy= -0.3333120909 + DE(Corr)= -0.33331164 E(CORR)= -92.552196619 Delta= 1.18D-07 + NORM(A)= 0.10950166D+01 + Iteration Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 6.6633381D-05 conv= 1.00D-05. + RLE energy= -0.3333129076 + DE(Corr)= -0.33331289 E(CORR)= -92.552197867 Delta=-1.25D-06 + NORM(A)= 0.10950199D+01 + Iteration Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 2.6541363D-05 conv= 1.00D-05. + RLE energy= -0.3333128789 + DE(Corr)= -0.33331277 E(CORR)= -92.552197749 Delta= 1.19D-07 + NORM(A)= 0.10950206D+01 + Iteration Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 1.2515641D-05 conv= 1.00D-05. + RLE energy= -0.3333124691 + DE(Corr)= -0.33331266 E(CORR)= -92.552197638 Delta= 1.11D-07 + NORM(A)= 0.10950206D+01 + Iteration Nr. 18 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 56 + NAB= 20 NAA= 10 NBB= 6. + Norm of the A-vectors is 7.5393523D-06 conv= 1.00D-05. + RLE energy= -0.3333125421 + DE(Corr)= -0.33331260 E(CORR)= -92.552197576 Delta= 6.15D-08 + NORM(A)= 0.10950208D+01 + CI/CC converged in 18 iterations to DelEn= 6.15D-08 Conv= 1.00D-07 ErrA1= 7.54D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + BB 4 7 -0.205744D+00 + Largest amplitude= 2.06D-01 + Time for triples= 8861.39 seconds. + T4(CCSD)= -0.23999231D-01 + T5(CCSD)= 0.36021735D-02 + CCSD(T)= -0.92572594634D+02 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 00:02:41 2019, MaxMem= 13421772800 cpu: 9558.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) + Virtual (SG) (SG) (PI) (PI) (PI) (PI) (SG) (PI) (PI) (SG) + (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) + (DLTA) (DLTA) (PI) (PI) (SG) (SG) (DLTA) (DLTA) + (PI) (PI) (PHI) (PHI) (PI) (PI) (SG) (DLTA) (DLTA) + (SG) (SG) (PI) (PI) (PHI) (PHI) (DLTA) (DLTA) + (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) + (PI) (PI) (SG) (DLTA) (DLTA) (PHI) (PHI) (PI) + (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) + (SG) (PHI) (PHI) (DLTA) (DLTA) (DLTA) (DLTA) (PI) + (PI) (SG) (PI) (PI) (SG) (SG) (SG) + The electronic state is 2-SG. + Alpha occ. eigenvalues -- -15.63239 -11.36987 -1.26924 -0.72993 -0.58967 + Alpha occ. eigenvalues -- -0.52391 -0.52391 + Alpha virt. eigenvalues -- 0.06737 0.07303 0.07357 0.07357 0.13232 + Alpha virt. eigenvalues -- 0.13232 0.15572 0.18562 0.18562 0.25485 + Alpha virt. eigenvalues -- 0.29197 0.29197 0.35454 0.39853 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0.00000 0.00000 + 28 12D 0 -0.00336 -0.00084 -0.00252 0.00168 + 29 12D+1 -0.00393 -0.00197 -0.00197 0.00000 + 30 12D-1 -0.00393 -0.00197 -0.00197 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00201 0.00125 0.00077 0.00048 + 34 13F+1 0.00360 0.00180 0.00180 0.00000 + 35 13F-1 0.00360 0.00180 0.00180 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00138 0.00082 0.00055 0.00027 + 41 14F+1 -0.00052 -0.00026 -0.00026 0.00000 + 42 14F-1 -0.00052 -0.00026 -0.00026 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 + 47 2 N 1S 1.96434 0.98219 0.98215 0.00004 + 48 2S 1.00390 0.50260 0.50129 0.00131 + 49 3S 0.22790 0.11431 0.11359 0.00071 + 50 4S 0.52267 0.26769 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0.00208 0.00488 -0.00281 0.00769 + 75 12D+1 0.01257 0.00629 0.00629 0.00000 + 76 12D-1 0.01257 0.00629 0.00629 0.00000 + 77 12D+2 0.00000 0.00000 0.00000 0.00000 + 78 12D-2 0.00000 0.00000 0.00000 0.00000 + 79 13F 0 0.00087 0.00050 0.00037 0.00014 + 80 13F+1 0.00159 0.00080 0.00080 0.00000 + 81 13F-1 0.00159 0.00080 0.00080 0.00000 + 82 13F+2 0.00000 0.00000 0.00000 0.00000 + 83 13F-2 0.00000 0.00000 0.00000 0.00000 + 84 13F+3 0.00000 0.00000 0.00000 0.00000 + 85 13F-3 0.00000 0.00000 0.00000 0.00000 + 86 14F 0 -0.00011 -0.00007 -0.00005 -0.00002 + 87 14F+1 0.00155 0.00078 0.00078 0.00000 + 88 14F-1 0.00155 0.00078 0.00078 0.00000 + 89 14F+2 0.00000 0.00000 0.00000 0.00000 + 90 14F-2 0.00000 0.00000 0.00000 0.00000 + 91 14F+3 0.00000 0.00000 0.00000 0.00000 + 92 14F-3 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 C 5.119561 0.712142 + 2 N 0.712142 6.456156 + Atomic-Atomic Spin Densities. + 1 2 + 1 C 0.834486 0.038102 + 2 N 0.038102 0.089310 + Mulliken charges and spin densities: + 1 2 + 1 C 0.168298 0.872588 + 2 N -0.168298 0.127412 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.168298 0.872588 + 2 N -0.168298 0.127412 + Electronic spatial extent (au): = 39.9718 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -2.3029 Tot= 2.3029 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -11.1913 YY= -11.1913 ZZ= -10.1580 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.3444 YY= -0.3444 ZZ= 0.6889 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -2.0341 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.1429 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.1429 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -11.6876 YYYY= -11.6876 ZZZZ= -32.8138 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -3.8959 XXZZ= -7.1451 YYZZ= -7.1451 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.900501860234D+01 E-N=-2.539691619424D+02 KE= 9.196598329068D+01 + Symmetry A1 KE= 8.647081805112D+01 + Symmetry A2 KE=-2.639159536376D-52 + Symmetry B1 KE= 2.747582619781D+00 + Symmetry B2 KE= 2.747582619781D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -15.632386 22.130221 + 2 O -11.369868 16.026731 + 3 O -1.269244 2.237331 + 4 O -0.729929 2.055212 + 5 O -0.589668 1.373791 + 6 O -0.523905 1.373791 + 7 O -0.523905 1.571828 + 8 V 0.067372 0.151631 + 9 V 0.073034 0.103403 + 10 V 0.073568 0.192489 + 11 V 0.073568 0.192489 + 12 V 0.132317 0.537366 + 13 V 0.132317 0.537366 + 14 V 0.155721 0.192452 + 15 V 0.185622 0.826282 + 16 V 0.185622 0.826282 + 17 V 0.254851 0.440332 + 18 V 0.291968 0.336051 + 19 V 0.291968 0.336051 + 20 V 0.354541 0.501798 + 21 V 0.398535 0.684695 + 22 V 0.398535 0.684695 + 23 V 0.467928 0.837755 + 24 V 0.470465 0.837755 + 25 V 0.470465 0.859200 + 26 V 0.537547 0.775073 + 27 V 0.556138 0.590858 + 28 V 0.556138 0.590858 + 29 V 0.660151 1.122065 + 30 V 0.660151 1.122065 + 31 V 0.700843 1.426872 + 32 V 0.931382 2.079161 + 33 V 1.005320 1.301675 + 34 V 1.005320 1.301675 + 35 V 1.015899 1.697752 + 36 V 1.015899 1.697752 + 37 V 1.069890 1.153197 + 38 V 1.069890 1.153197 + 39 V 1.102713 1.362937 + 40 V 1.102713 1.362937 + 41 V 1.119433 1.816139 + 42 V 1.204928 1.348327 + 43 V 1.204928 1.348327 + 44 V 1.233934 2.014469 + 45 V 1.338603 2.430583 + 46 V 1.431002 1.858358 + 47 V 1.431002 1.858358 + 48 V 1.640354 1.708872 + 49 V 1.640354 1.708872 + 50 V 1.665805 1.908009 + 51 V 1.665805 1.908009 + 52 V 1.865884 2.448619 + 53 V 1.865884 2.448619 + 54 V 1.866481 2.417195 + 55 V 2.096152 3.092212 + 56 V 2.096152 3.092212 + 57 V 2.102602 2.327512 + 58 V 2.102602 2.327512 + 59 V 2.212463 4.276007 + 60 V 2.496606 4.529255 + 61 V 2.780615 5.041304 + 62 V 2.780615 5.041304 + 63 V 3.263248 4.508031 + 64 V 3.358686 4.545300 + 65 V 3.358686 4.545300 + 66 V 3.413320 3.947139 + 67 V 3.413320 3.947139 + 68 V 3.414874 4.378440 + 69 V 3.414874 4.378440 + 70 V 3.549314 4.141563 + 71 V 3.549314 4.141563 + 72 V 3.623992 6.962984 + 73 V 3.640360 6.328631 + 74 V 3.640360 6.328631 + 75 V 3.671148 5.964018 + 76 V 4.438268 6.308744 + 77 V 4.438268 6.308744 + 78 V 4.557802 6.913211 + 79 V 4.949905 5.663522 + 80 V 4.949905 5.663522 + 81 V 5.161388 6.606939 + 82 V 5.161388 6.606939 + 83 V 5.344081 6.464210 + 84 V 5.344081 6.464210 + 85 V 5.531176 7.363001 + 86 V 5.531176 7.363001 + 87 V 5.957737 8.953171 + 88 V 5.978861 7.283912 + 89 V 5.978861 7.283912 + 90 V 6.089550 9.021585 + 91 V 11.072445 27.893690 + 92 V 15.583191 37.567210 + Total kinetic energy from orbitals= 9.353781125207D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.82990 932.96458 332.90495 311.20349 + 2 N(14) 0.03828 12.36924 4.41365 4.12593 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.455296 -0.455296 0.910592 + 2 Atom -0.201698 -0.201698 0.403396 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.4553 -61.096 -21.801 -20.380 1.0000 0.0000 0.0000 + 1 C(13) Bbb -0.4553 -61.096 -21.801 -20.380 0.0000 1.0000 0.0000 + Bcc 0.9106 122.193 43.601 40.759 0.0000 0.0000 1.0000 + + Baa -0.2017 -7.779 -2.776 -2.595 0.0000 1.0000 0.0000 + 2 N(14) Bbb -0.2017 -7.779 -2.776 -2.595 1.0000 0.0000 0.0000 + Bcc 0.4034 15.558 5.552 5.190 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 00:02:41 2019, MaxMem= 13421772800 cpu: 8.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\C1N1(2)\LOOS\05-Apr-2 + 019\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,2\C\N,1,1.1694 + 5125\\Version=ES64L-G09RevD.01\State=2-SG\HF=-92.218885\MP2=-92.546619 + 9\MP3=-92.5401858\PUHF=-92.218885\PMP2-0=-92.5466199\MP4SDQ=-92.550683 + 6\CCSD=-92.5521976\CCSD(T)=-92.5725946\RMSD=2.549e-09\PG=C*V [C*(C1N1) + ]\\@ + + + THEORY: SUPPOSITION WHICH HAS SCIENTIFIC BASIS, + BUT NOT EXPERIMENTALLY PROVEN. + FACT: A THEORY WHICH HAS BEEN PROVEN BY ENOUGH + MONEY TO PAY FOR THE EXPERIMENTS. + + -- THE WIZARD OF ID + Job cpu time: 0 days 2 hours 41 minutes 21.6 seconds. + File lengths (MBytes): RWF= 155 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 00:02:41 2019. diff --git a/G09/Large_core/Molecules/avtz/CO.out b/G09/Large_core/Molecules/avtz/CO.out new file mode 100644 index 0000000..c37021e --- /dev/null +++ b/G09/Large_core/Molecules/avtz/CO.out @@ -0,0 +1,5506 @@ + Entering Gaussian System, Link 0=g09 + Input=CO.inp + Output=CO.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-121035.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 121036. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 00:02:41 2019, MaxMem= 13421772800 cpu: 2.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + O + C 1 RCO + Variables: + RCO 1.13091 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 16 12 + AtmWgt= 15.9949146 12.0000000 + NucSpn= 0 0 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 + AtZNuc= 8.0000000 6.0000000 + Leave Link 101 at Fri Apr 5 00:02:42 2019, MaxMem= 13421772800 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + 2 6 0 0.000000 0.000000 1.130911 + --------------------------------------------------------------------- + Stoichiometry CO + Framework group C*V[C*(CO)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.484676 + 2 6 0 0.000000 0.000000 -0.646235 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 57.6336344 57.6336344 + Leave Link 202 at Fri Apr 5 00:02:42 2019, MaxMem= 13421772800 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 60 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.915905497096 + 0.1533000000D+05 0.5198089434D-03 + 0.2299000000D+04 0.4020256215D-02 + 0.5224000000D+03 0.2071282673D-01 + 0.1473000000D+03 0.8101055358D-01 + 0.4755000000D+02 0.2359629851D+00 + 0.1676000000D+02 0.4426534455D+00 + 0.6207000000D+01 0.3570644227D+00 + Atom O1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.915905497096 + 0.5224000000D+03 -0.4421150084D-04 + 0.1473000000D+03 -0.1225910413D-02 + 0.4755000000D+02 -0.1055177248D-01 + 0.1676000000D+02 -0.6744526326D-01 + 0.6207000000D+01 -0.1711986073D+00 + 0.6882000000D+00 0.1073298561D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.915905497096 + 0.1752000000D+01 0.1000000000D+01 + Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.915905497096 + 0.2384000000D+00 0.1000000000D+01 + Atom O1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.915905497096 + 0.7376000000D-01 0.1000000000D+01 + Atom O1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.915905497096 + 0.3446000000D+02 0.4116348957D-01 + 0.7749000000D+01 0.2577628359D+00 + 0.2280000000D+01 0.8024192744D+00 + Atom O1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.915905497096 + 0.7156000000D+00 0.1000000000D+01 + Atom O1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.915905497096 + 0.2140000000D+00 0.1000000000D+01 + Atom O1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.915905497096 + 0.5974000000D-01 0.1000000000D+01 + Atom O1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.915905497096 + 0.2314000000D+01 0.1000000000D+01 + Atom O1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.915905497096 + 0.6450000000D+00 0.1000000000D+01 + Atom O1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.915905497096 + 0.2140000000D+00 0.1000000000D+01 + Atom O1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.915905497096 + 0.1428000000D+01 0.1000000000D+01 + Atom O1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.915905497096 + 0.5000000000D+00 0.1000000000D+01 + Atom C2 Shell 15 S 7 bf 47 - 47 0.000000000000 0.000000000000 -1.221207329462 + 0.8236000000D+04 0.5419783203D-03 + 0.1235000000D+04 0.4192873817D-02 + 0.2808000000D+03 0.2152216205D-01 + 0.7927000000D+02 0.8353432195D-01 + 0.2559000000D+02 0.2395828457D+00 + 0.8997000000D+01 0.4428528419D+00 + 0.3319000000D+01 0.3517995618D+00 + Atom C2 Shell 16 S 6 bf 48 - 48 0.000000000000 0.000000000000 -1.221207329462 + 0.2808000000D+03 -0.5949224937D-04 + 0.7927000000D+02 -0.1148158310D-02 + 0.2559000000D+02 -0.1001913745D-01 + 0.8997000000D+01 -0.6121949230D-01 + 0.3319000000D+01 -0.1732698541D+00 + 0.3643000000D+00 0.1072915192D+01 + Atom C2 Shell 17 S 1 bf 49 - 49 0.000000000000 0.000000000000 -1.221207329462 + 0.9059000000D+00 0.1000000000D+01 + Atom C2 Shell 18 S 1 bf 50 - 50 0.000000000000 0.000000000000 -1.221207329462 + 0.1285000000D+00 0.1000000000D+01 + Atom C2 Shell 19 S 1 bf 51 - 51 0.000000000000 0.000000000000 -1.221207329462 + 0.4402000000D-01 0.1000000000D+01 + Atom C2 Shell 20 P 3 bf 52 - 54 0.000000000000 0.000000000000 -1.221207329462 + 0.1871000000D+02 0.3942638716D-01 + 0.4133000000D+01 0.2440889849D+00 + 0.1200000000D+01 0.8154920089D+00 + Atom C2 Shell 21 P 1 bf 55 - 57 0.000000000000 0.000000000000 -1.221207329462 + 0.3827000000D+00 0.1000000000D+01 + Atom C2 Shell 22 P 1 bf 58 - 60 0.000000000000 0.000000000000 -1.221207329462 + 0.1209000000D+00 0.1000000000D+01 + Atom C2 Shell 23 P 1 bf 61 - 63 0.000000000000 0.000000000000 -1.221207329462 + 0.3569000000D-01 0.1000000000D+01 + Atom C2 Shell 24 D 1 bf 64 - 68 0.000000000000 0.000000000000 -1.221207329462 + 0.1097000000D+01 0.1000000000D+01 + Atom C2 Shell 25 D 1 bf 69 - 73 0.000000000000 0.000000000000 -1.221207329462 + 0.3180000000D+00 0.1000000000D+01 + Atom C2 Shell 26 D 1 bf 74 - 78 0.000000000000 0.000000000000 -1.221207329462 + 0.1000000000D+00 0.1000000000D+01 + Atom C2 Shell 27 F 1 bf 79 - 85 0.000000000000 0.000000000000 -1.221207329462 + 0.7610000000D+00 0.1000000000D+01 + Atom C2 Shell 28 F 1 bf 86 - 92 0.000000000000 0.000000000000 -1.221207329462 + 0.2680000000D+00 0.1000000000D+01 + There are 48 symmetry adapted cartesian basis functions of A1 symmetry. + There are 10 symmetry adapted cartesian basis functions of A2 symmetry. + There are 26 symmetry adapted cartesian basis functions of B1 symmetry. + There are 26 symmetry adapted cartesian basis functions of B2 symmetry. + There are 38 symmetry adapted basis functions of A1 symmetry. + There are 10 symmetry adapted basis functions of A2 symmetry. + There are 22 symmetry adapted basis functions of B1 symmetry. + There are 22 symmetry adapted basis functions of B2 symmetry. + 92 basis functions, 144 primitive gaussians, 110 cartesian basis functions + 7 alpha electrons 7 beta electrons + nuclear repulsion energy 22.4602086532 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 00:02:42 2019, MaxMem= 13421772800 cpu: 1.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 92 RedAO= T EigKep= 9.58D-04 NBF= 38 10 22 22 + NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 38 10 22 22 + Leave Link 302 at Fri Apr 5 00:02:42 2019, MaxMem= 13421772800 cpu: 4.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 00:02:42 2019, MaxMem= 13421772800 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 3.57D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -112.756013242678 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) + Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) + (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) + (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) + (PI) (PI) (PHI) (PHI) (PI) (PI) (SG) (DLTA) (DLTA) + (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI) + (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) + (PI) (PI) (DLTA) (DLTA) (SG) (PHI) (PHI) (PI) + (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) + (SG) (PHI) (PHI) (DLTA) (DLTA) (DLTA) (DLTA) (PI) + (PI) (SG) (PI) (PI) (SG) (SG) (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Fri Apr 5 00:02:42 2019, MaxMem= 13421772800 cpu: 5.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11561144. + IVT= 58370 IEndB= 58370 NGot= 13421772800 MDV= 13417026405 + LenX= 13417026405 LenY= 13417013864 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -112.740445541885 + DIIS: error= 3.75D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -112.740445541885 IErMin= 1 ErrMin= 3.75D-02 + ErrMax= 3.75D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-01 BMatP= 1.60D-01 + IDIUse=3 WtCom= 6.25D-01 WtEn= 3.75D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.625 Goal= None Shift= 0.000 + GapD= 0.625 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=1.66D-03 MaxDP=3.36D-02 OVMax= 5.81D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -112.774030237275 Delta-E= -0.033584695391 Rises=F Damp=F + DIIS: error= 1.31D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -112.774030237275 IErMin= 2 ErrMin= 1.31D-02 + ErrMax= 1.31D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-02 BMatP= 1.60D-01 + IDIUse=3 WtCom= 8.69D-01 WtEn= 1.31D-01 + Coeff-Com: 0.919D-01 0.908D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.799D-01 0.920D+00 + Gap= 0.620 Goal= None Shift= 0.000 + RMSDP=6.79D-04 MaxDP=1.77D-02 DE=-3.36D-02 OVMax= 4.19D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -112.777750439718 Delta-E= -0.003720202442 Rises=F Damp=F + DIIS: error= 1.03D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -112.777750439718 IErMin= 3 ErrMin= 1.03D-02 + ErrMax= 1.03D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-03 BMatP= 1.14D-02 + IDIUse=3 WtCom= 8.97D-01 WtEn= 1.03D-01 + Coeff-Com: -0.302D-01 0.398D+00 0.632D+00 + Coeff-En: 0.000D+00 0.282D+00 0.718D+00 + Coeff: -0.271D-01 0.386D+00 0.641D+00 + Gap= 0.629 Goal= None Shift= 0.000 + RMSDP=3.08D-04 MaxDP=7.39D-03 DE=-3.72D-03 OVMax= 1.74D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -112.781065297641 Delta-E= -0.003314857924 Rises=F Damp=F + DIIS: error= 9.63D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -112.781065297641 IErMin= 4 ErrMin= 9.63D-04 + ErrMax= 9.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-05 BMatP= 5.34D-03 + IDIUse=3 WtCom= 9.90D-01 WtEn= 9.63D-03 + Coeff-Com: -0.334D-02 0.120D-01 0.673D-01 0.924D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.331D-02 0.119D-01 0.667D-01 0.925D+00 + Gap= 0.624 Goal= None Shift= 0.000 + RMSDP=3.57D-05 MaxDP=5.31D-04 DE=-3.31D-03 OVMax= 2.30D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -112.781099566318 Delta-E= -0.000034268677 Rises=F Damp=F + DIIS: error= 3.22D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -112.781099566318 IErMin= 5 ErrMin= 3.22D-04 + ErrMax= 3.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-06 BMatP= 2.69D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.22D-03 + Coeff-Com: 0.259D-02-0.305D-01-0.680D-01-0.110D+00 0.121D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.258D-02-0.304D-01-0.677D-01-0.109D+00 0.120D+01 + Gap= 0.624 Goal= None Shift= 0.000 + RMSDP=1.70D-05 MaxDP=4.45D-04 DE=-3.43D-05 OVMax= 1.15D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -112.781103533189 Delta-E= -0.000003966871 Rises=F Damp=F + DIIS: error= 6.05D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -112.781103533189 IErMin= 6 ErrMin= 6.05D-05 + ErrMax= 6.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.86D-08 BMatP= 2.69D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.293D-03 0.441D-02 0.803D-02 0.129D-01-0.248D+00 0.122D+01 + Coeff: -0.293D-03 0.441D-02 0.803D-02 0.129D-01-0.248D+00 0.122D+01 + Gap= 0.625 Goal= None Shift= 0.000 + RMSDP=2.72D-06 MaxDP=4.87D-05 DE=-3.97D-06 OVMax= 1.61D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -112.781103648816 Delta-E= -0.000000115627 Rises=F Damp=F + DIIS: error= 1.56D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -112.781103648816 IErMin= 7 ErrMin= 1.56D-05 + ErrMax= 1.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D-09 BMatP= 6.86D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.247D-04-0.363D-03-0.937D-03 0.632D-03 0.365D-01-0.427D+00 + Coeff-Com: 0.139D+01 + Coeff: 0.247D-04-0.363D-03-0.937D-03 0.632D-03 0.365D-01-0.427D+00 + Coeff: 0.139D+01 + Gap= 0.625 Goal= None Shift= 0.000 + RMSDP=7.78D-07 MaxDP=1.65D-05 DE=-1.16D-07 OVMax= 3.39D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -112.781103655894 Delta-E= -0.000000007078 Rises=F Damp=F + DIIS: error= 1.56D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -112.781103655894 IErMin= 8 ErrMin= 1.56D-06 + ErrMax= 1.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-11 BMatP= 4.75D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.889D-05-0.139D-03-0.273D-03-0.448D-03 0.391D-02 0.455D-01 + Coeff-Com: -0.300D+00 0.125D+01 + Coeff: 0.889D-05-0.139D-03-0.273D-03-0.448D-03 0.391D-02 0.455D-01 + Coeff: -0.300D+00 0.125D+01 + Gap= 0.625 Goal= None Shift= 0.000 + RMSDP=1.12D-07 MaxDP=2.62D-06 DE=-7.08D-09 OVMax= 4.97D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -112.781103656016 Delta-E= -0.000000000122 Rises=F Damp=F + DIIS: error= 1.40D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -112.781103656016 IErMin= 9 ErrMin= 1.40D-07 + ErrMax= 1.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-13 BMatP= 7.84D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.147D-05 0.246D-04 0.571D-04 0.610D-04-0.135D-02 0.166D-02 + Coeff-Com: 0.176D-01-0.187D+00 0.117D+01 + Coeff: -0.147D-05 0.246D-04 0.571D-04 0.610D-04-0.135D-02 0.166D-02 + Coeff: 0.176D-01-0.187D+00 0.117D+01 + Gap= 0.625 Goal= None Shift= 0.000 + RMSDP=1.05D-08 MaxDP=1.60D-07 DE=-1.22D-10 OVMax= 5.72D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -112.781103656017 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.31D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -112.781103656017 IErMin=10 ErrMin= 1.31D-08 + ErrMax= 1.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-15 BMatP= 5.88D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.202D-06-0.329D-05-0.851D-05-0.321D-05 0.211D-03-0.668D-03 + Coeff-Com: -0.611D-03 0.206D-01-0.203D+00 0.118D+01 + Coeff: 0.202D-06-0.329D-05-0.851D-05-0.321D-05 0.211D-03-0.668D-03 + Coeff: -0.611D-03 0.206D-01-0.203D+00 0.118D+01 + Gap= 0.625 Goal= None Shift= 0.000 + RMSDP=1.32D-09 MaxDP=2.27D-08 DE=-7.96D-13 OVMax= 7.10D-08 + + SCF Done: E(ROHF) = -112.781103656 A.U. after 10 cycles + NFock= 10 Conv=0.13D-08 -V/T= 2.0018 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.125749151629D+02 PE=-3.106748074034D+02 EE= 6.285857993130D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 00:02:43 2019, MaxMem= 13421772800 cpu: 20.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 3.57D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.23D-04 + Largest core mixing into a valence orbital is 4.08D-05 + Largest valence mixing into a core orbital is 2.23D-04 + Largest core mixing into a valence orbital is 4.08D-05 + Range of M.O.s used for correlation: 3 92 + NBasis= 92 NAE= 7 NBE= 7 NFC= 2 NFV= 0 + NROrb= 90 NOA= 5 NOB= 5 NVA= 85 NVB= 85 + + **** Warning!!: The largest alpha MO coefficient is 0.13437345D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.13437345D+02 + + Singles contribution to E2= -0.3086023175D-15 + Leave Link 801 at Fri Apr 5 00:02:44 2019, MaxMem= 13421772800 cpu: 10.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 5 LenV= 13421362202 + LASXX= 444816 LTotXX= 444816 LenRXX= 444816 + LTotAB= 465051 MaxLAS= 2747250 LenRXY= 2747250 + NonZer= 2879550 LenScr= 4718592 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 7910658 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 5 LenV= 13421362202 + LASXX= 444816 LTotXX= 444816 LenRXX= 2747250 + LTotAB= 413759 MaxLAS= 2747250 LenRXY= 413759 + NonZer= 2879550 LenScr= 4718592 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 7879601 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1347012027D-01 E2= -0.4561078319D-01 + alpha-beta T2 = 0.7768093881D-01 E2= -0.2699497220D+00 + beta-beta T2 = 0.1347012027D-01 E2= -0.4561078319D-01 + ANorm= 0.1051009600D+01 + E2 = -0.3611712884D+00 EUMP2 = -0.11314227494444D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.11278110366D+03 E(PMP2)= -0.11314227494D+03 + Leave Link 804 at Fri Apr 5 00:02:47 2019, MaxMem= 13421772800 cpu: 65.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=11504248. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + MP4(R+Q)= 0.37487073D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.0054136D-02 conv= 1.00D-05. + RLE energy= -0.3533599622 + E3= 0.42352950D-02 EROMP3= -0.11313803965D+03 + E4(SDQ)= -0.90930277D-02 ROMP4(SDQ)= -0.11314713268D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.35318729 E(Corr)= -113.13429094 + NORM(A)= 0.10481330D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.5637846D-01 conv= 1.00D-05. + RLE energy= -0.3523943810 + DE(Corr)= -0.34854217 E(CORR)= -113.12964583 Delta= 4.65D-03 + NORM(A)= 0.10478554D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.7792079D-01 conv= 1.00D-05. + RLE energy= -0.3573865569 + DE(Corr)= -0.35157750 E(CORR)= -113.13268115 Delta=-3.04D-03 + NORM(A)= 0.10505854D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.9622396D-01 conv= 1.00D-05. + RLE energy= -0.3652160376 + DE(Corr)= -0.35494023 E(CORR)= -113.13604388 Delta=-3.36D-03 + NORM(A)= 0.10614840D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 8.3468032D-02 conv= 1.00D-05. + RLE energy= -0.3632674727 + DE(Corr)= -0.36671691 E(CORR)= -113.14782057 Delta=-1.18D-02 + NORM(A)= 0.10579237D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 8.1455656D-03 conv= 1.00D-05. + RLE energy= -0.3634117135 + DE(Corr)= -0.36306243 E(CORR)= -113.14416608 Delta= 3.65D-03 + NORM(A)= 0.10583207D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 9.3766901D-04 conv= 1.00D-05. + RLE energy= -0.3634048003 + DE(Corr)= -0.36340707 E(CORR)= -113.14451073 Delta=-3.45D-04 + NORM(A)= 0.10583324D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.0107330D-04 conv= 1.00D-05. + RLE energy= -0.3634074581 + DE(Corr)= -0.36340938 E(CORR)= -113.14451304 Delta=-2.31D-06 + NORM(A)= 0.10583310D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 8.4809372D-05 conv= 1.00D-05. + RLE energy= -0.3634061593 + DE(Corr)= -0.36340503 E(CORR)= -113.14450868 Delta= 4.36D-06 + NORM(A)= 0.10583317D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.5918182D-05 conv= 1.00D-05. + RLE energy= -0.3634060129 + DE(Corr)= -0.36340610 E(CORR)= -113.14450976 Delta=-1.07D-06 + NORM(A)= 0.10583317D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 8.1984663D-06 conv= 1.00D-05. + RLE energy= -0.3634060311 + DE(Corr)= -0.36340594 E(CORR)= -113.14450959 Delta= 1.63D-07 + NORM(A)= 0.10583319D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.6200096D-06 conv= 1.00D-05. + RLE energy= -0.3634060473 + DE(Corr)= -0.36340604 E(CORR)= -113.14450970 Delta=-1.06D-07 + NORM(A)= 0.10583320D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 9.9154356D-07 conv= 1.00D-05. + RLE energy= -0.3634060543 + DE(Corr)= -0.36340605 E(CORR)= -113.14450970 Delta=-2.87D-09 + NORM(A)= 0.10583320D+01 + CI/CC converged in 13 iterations to DelEn=-2.87D-09 Conv= 1.00D-07 ErrA1= 9.92D-07 Conv= 1.00D-05 + Largest amplitude= 4.52D-02 + Time for triples= 8846.02 seconds. + T4(CCSD)= -0.19093118D-01 + T5(CCSD)= 0.14641719D-02 + CCSD(T)= -0.11316213865D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 00:09:34 2019, MaxMem= 13421772800 cpu: 9389.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) + Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) + (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) + (DLTA) (DLTA) (SG) (PI) (PI) (SG) (DLTA) (DLTA) + (PHI) (PHI) (PI) (PI) (PI) (PI) (SG) (DLTA) (DLTA) + (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) + (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) + (PI) (PI) (DLTA) (DLTA) (PHI) (PHI) (SG) (PI) + (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) + (SG) (PHI) (PHI) (DLTA) (DLTA) (DLTA) (DLTA) (PI) + (PI) (SG) (PI) (PI) (SG) (SG) (SG) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -20.66832 -11.36313 -1.52123 -0.80469 -0.63937 + Alpha occ. eigenvalues -- -0.63937 -0.55524 + Alpha virt. eigenvalues -- 0.06930 0.07015 0.07015 0.08782 0.15318 + Alpha virt. eigenvalues -- 0.15318 0.18529 0.19817 0.19817 0.26886 + Alpha virt. eigenvalues -- 0.29614 0.29614 0.39256 0.41412 0.41412 + Alpha virt. eigenvalues -- 0.50034 0.50790 0.50790 0.67024 0.72480 + Alpha virt. eigenvalues -- 0.72480 0.78905 0.84181 0.84181 1.00681 + Alpha virt. eigenvalues -- 1.04768 1.04768 1.07234 1.07234 1.08793 + Alpha virt. eigenvalues -- 1.08793 1.21986 1.21986 1.25274 1.27591 + Alpha virt. eigenvalues -- 1.27591 1.38142 1.48927 1.48927 1.53509 + Alpha virt. eigenvalues -- 2.14289 2.14289 2.17858 2.17858 2.32263 + Alpha virt. eigenvalues -- 2.32263 2.35983 2.43645 2.57198 2.57198 + Alpha virt. eigenvalues -- 2.58164 2.58164 2.67352 2.96638 2.96638 + Alpha virt. eigenvalues -- 3.39484 3.39484 3.41976 3.41976 3.48260 + Alpha virt. eigenvalues -- 3.62310 3.62310 3.74258 3.74258 3.98551 + Alpha virt. eigenvalues -- 3.98551 4.02314 4.37759 5.22557 5.22557 + Alpha virt. eigenvalues -- 5.33543 6.46662 6.46662 6.74740 6.74740 + Alpha virt. eigenvalues -- 7.02659 7.02659 7.10165 7.10165 7.20739 + Alpha virt. eigenvalues -- 7.42813 7.42813 7.60678 12.52127 15.23053 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -20.66832 -11.36313 -1.52123 -0.80469 -0.63937 + 1 1 O 1S 0.97664 -0.00055 -0.19167 -0.10078 0.00000 + 2 2S -0.00955 0.00115 0.46106 0.26959 0.00000 + 3 3S 0.04355 0.00040 0.12525 0.07958 0.00000 + 4 4S 0.00328 -0.00100 0.18928 0.34401 0.00000 + 5 5S -0.00001 -0.00282 -0.02695 0.05597 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.30713 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ -0.00167 -0.00065 -0.09212 0.28412 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.39507 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00152 0.00006 -0.10793 0.33819 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.25525 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ -0.00094 0.00177 0.02704 0.13524 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.01606 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ -0.00009 0.00090 0.01633 -0.00704 0.00000 + 18 10D 0 0.00030 0.00023 0.00940 -0.01073 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.01138 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00038 -0.00110 0.01757 -0.01795 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.03060 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00031 -0.00067 -0.02063 0.00651 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.01044 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00000 -0.00013 -0.00423 0.00351 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00600 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00009 0.00084 -0.00026 0.00165 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00351 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 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92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 87 88 89 90 + 86 14F 0 0.00017 + 87 14F+1 0.00000 0.00005 + 88 14F-1 0.00000 0.00000 0.00005 + 89 14F+2 0.00000 0.00000 0.00000 0.00000 + 90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 92 + 91 14F+3 0.00000 + 92 14F-3 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 O 1S 1.96258 0.98129 0.98129 0.00000 + 2 2S 1.02590 0.51295 0.51295 0.00000 + 3 3S 0.24168 0.12084 0.12084 0.00000 + 4 4S 0.53435 0.26718 0.26718 0.00000 + 5 5S 0.01096 0.00548 0.00548 0.00000 + 6 6PX 0.38805 0.19402 0.19402 0.00000 + 7 6PY 0.38805 0.19402 0.19402 0.00000 + 8 6PZ 0.46115 0.23057 0.23057 0.00000 + 9 7PX 0.68690 0.34345 0.34345 0.00000 + 10 7PY 0.68690 0.34345 0.34345 0.00000 + 11 7PZ 0.73093 0.36546 0.36546 0.00000 + 12 8PX 0.39536 0.19768 0.19768 0.00000 + 13 8PY 0.39536 0.19768 0.19768 0.00000 + 14 8PZ 0.15622 0.07811 0.07811 0.00000 + 15 9PX 0.01274 0.00637 0.00637 0.00000 + 16 9PY 0.01274 0.00637 0.00637 0.00000 + 17 9PZ -0.00649 -0.00325 -0.00325 0.00000 + 18 10D 0 0.00292 0.00146 0.00146 0.00000 + 19 10D+1 0.00145 0.00072 0.00072 0.00000 + 20 10D-1 0.00145 0.00072 0.00072 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00805 0.00403 0.00403 0.00000 + 24 11D+1 0.01192 0.00596 0.00596 0.00000 + 25 11D-1 0.01192 0.00596 0.00596 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00505 0.00253 0.00253 0.00000 + 29 12D+1 0.00480 0.00240 0.00240 0.00000 + 30 12D-1 0.00480 0.00240 0.00240 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00079 0.00040 0.00040 0.00000 + 34 13F+1 0.00079 0.00039 0.00039 0.00000 + 35 13F-1 0.00079 0.00039 0.00039 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 -0.00044 -0.00022 -0.00022 0.00000 + 41 14F+1 0.00111 0.00055 0.00055 0.00000 + 42 14F-1 0.00111 0.00055 0.00055 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 + 47 2 C 1S 1.96647 0.98324 0.98324 0.00000 + 48 2S 0.97904 0.48952 0.48952 0.00000 + 49 3S 0.21285 0.10643 0.10643 0.00000 + 50 4S 0.64376 0.32188 0.32188 0.00000 + 51 5S 0.03101 0.01551 0.01551 0.00000 + 52 6PX 0.12464 0.06232 0.06232 0.00000 + 53 6PY 0.12464 0.06232 0.06232 0.00000 + 54 6PZ 0.38988 0.19494 0.19494 0.00000 + 55 7PX 0.24562 0.12281 0.12281 0.00000 + 56 7PY 0.24562 0.12281 0.12281 0.00000 + 57 7PZ 0.53847 0.26924 0.26924 0.00000 + 58 8PX 0.07330 0.03665 0.03665 0.00000 + 59 8PY 0.07330 0.03665 0.03665 0.00000 + 60 8PZ 0.07417 0.03709 0.03709 0.00000 + 61 9PX -0.00087 -0.00043 -0.00043 0.00000 + 62 9PY -0.00087 -0.00043 -0.00043 0.00000 + 63 9PZ -0.00051 -0.00025 -0.00025 0.00000 + 64 10D 0 0.01910 0.00955 0.00955 0.00000 + 65 10D+1 0.01205 0.00602 0.00602 0.00000 + 66 10D-1 0.01205 0.00602 0.00602 0.00000 + 67 10D+2 0.00000 0.00000 0.00000 0.00000 + 68 10D-2 0.00000 0.00000 0.00000 0.00000 + 69 11D 0 0.00806 0.00403 0.00403 0.00000 + 70 11D+1 0.03465 0.01733 0.01733 0.00000 + 71 11D-1 0.03465 0.01733 0.01733 0.00000 + 72 11D+2 0.00000 0.00000 0.00000 0.00000 + 73 11D-2 0.00000 0.00000 0.00000 0.00000 + 74 12D 0 -0.00125 -0.00062 -0.00062 0.00000 + 75 12D+1 -0.00076 -0.00038 -0.00038 0.00000 + 76 12D-1 -0.00076 -0.00038 -0.00038 0.00000 + 77 12D+2 0.00000 0.00000 0.00000 0.00000 + 78 12D-2 0.00000 0.00000 0.00000 0.00000 + 79 13F 0 0.00295 0.00147 0.00147 0.00000 + 80 13F+1 0.00472 0.00236 0.00236 0.00000 + 81 13F-1 0.00472 0.00236 0.00236 0.00000 + 82 13F+2 0.00000 0.00000 0.00000 0.00000 + 83 13F-2 0.00000 0.00000 0.00000 0.00000 + 84 13F+3 0.00000 0.00000 0.00000 0.00000 + 85 13F-3 0.00000 0.00000 0.00000 0.00000 + 86 14F 0 0.00233 0.00117 0.00117 0.00000 + 87 14F+1 0.00354 0.00177 0.00177 0.00000 + 88 14F-1 0.00354 0.00177 0.00177 0.00000 + 89 14F+2 0.00000 0.00000 0.00000 0.00000 + 90 14F-2 0.00000 0.00000 0.00000 0.00000 + 91 14F+3 0.00000 0.00000 0.00000 0.00000 + 92 14F-3 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 O 7.484115 0.655738 + 2 C 0.655738 5.204408 + Atomic-Atomic Spin Densities. + 1 2 + 1 O 0.000000 0.000000 + 2 C 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 O -0.139854 0.000000 + 2 C 0.139854 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O -0.139854 0.000000 + 2 C 0.139854 0.000000 + Electronic spatial extent (au): = 40.0100 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -0.2803 Tot= 0.2803 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -10.2269 YY= -10.2269 ZZ= -12.2990 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.6907 YY= 0.6907 ZZ= -1.3814 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 6.2591 XYY= 0.0000 + XXY= 0.0000 XXZ= 1.0261 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 1.0261 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -9.1517 YYYY= -9.1517 ZZZZ= -37.3538 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -3.0506 XXZZ= -7.0608 YYZZ= -7.0608 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.246020865323D+01 E-N=-3.106748071310D+02 KE= 1.125749151629D+02 + Symmetry A1 KE= 1.046401700454D+02 + Symmetry A2 KE=-2.599046660687D-51 + Symmetry B1 KE= 3.967372558745D+00 + Symmetry B2 KE= 3.967372558745D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -20.668324 29.190645 + 2 O -11.363131 16.032988 + 3 O -1.521233 2.881651 + 4 O -0.804687 2.645219 + 5 O -0.639374 1.983686 + 6 O -0.639374 1.983686 + 7 O -0.555244 1.569582 + 8 V 0.069301 0.132011 + 9 V 0.070150 0.259351 + 10 V 0.070150 0.259351 + 11 V 0.087818 0.147193 + 12 V 0.153176 0.993057 + 13 V 0.153176 0.993057 + 14 V 0.185289 0.241844 + 15 V 0.198171 0.470591 + 16 V 0.198171 0.470591 + 17 V 0.268858 0.496953 + 18 V 0.296137 0.334398 + 19 V 0.296137 0.334398 + 20 V 0.392558 0.552363 + 21 V 0.414124 0.647746 + 22 V 0.414124 0.647746 + 23 V 0.500339 0.874498 + 24 V 0.507897 1.041442 + 25 V 0.507897 1.041442 + 26 V 0.670238 1.150276 + 27 V 0.724795 0.837170 + 28 V 0.724795 0.837170 + 29 V 0.789052 1.871091 + 30 V 0.841809 1.294577 + 31 V 0.841809 1.294577 + 32 V 1.006807 2.191710 + 33 V 1.047682 1.291483 + 34 V 1.047682 1.291483 + 35 V 1.072342 1.153884 + 36 V 1.072342 1.153884 + 37 V 1.087932 1.792912 + 38 V 1.087932 1.792912 + 39 V 1.219856 1.491954 + 40 V 1.219856 1.491954 + 41 V 1.252741 1.565457 + 42 V 1.275911 1.376038 + 43 V 1.275911 1.376038 + 44 V 1.381424 2.533797 + 45 V 1.489266 2.178387 + 46 V 1.489266 2.178387 + 47 V 1.535095 3.277662 + 48 V 2.142889 2.288476 + 49 V 2.142889 2.288476 + 50 V 2.178577 2.769400 + 51 V 2.178577 2.769400 + 52 V 2.322629 3.464148 + 53 V 2.322629 3.464148 + 54 V 2.359826 4.454513 + 55 V 2.436451 2.871415 + 56 V 2.571977 3.538329 + 57 V 2.571977 3.538329 + 58 V 2.581644 2.808639 + 59 V 2.581644 2.808639 + 60 V 2.673516 4.691096 + 61 V 2.966378 4.773770 + 62 V 2.966378 4.773770 + 63 V 3.394839 4.560881 + 64 V 3.394839 4.560881 + 65 V 3.419758 3.953340 + 66 V 3.419758 3.953340 + 67 V 3.482599 4.530133 + 68 V 3.623104 4.389001 + 69 V 3.623104 4.389001 + 70 V 3.742584 4.313057 + 71 V 3.742584 4.313057 + 72 V 3.985512 7.085726 + 73 V 3.985512 7.085726 + 74 V 4.023136 6.729059 + 75 V 4.377590 7.991305 + 76 V 5.225573 8.393144 + 77 V 5.225573 8.393144 + 78 V 5.335431 10.204498 + 79 V 6.466625 7.471904 + 80 V 6.466625 7.471904 + 81 V 6.747396 7.810357 + 82 V 6.747396 7.810357 + 83 V 7.026591 9.654344 + 84 V 7.026591 9.654344 + 85 V 7.101650 8.493226 + 86 V 7.101650 8.493226 + 87 V 7.207388 9.815921 + 88 V 7.428125 10.045943 + 89 V 7.428125 10.045943 + 90 V 7.606778 11.049916 + 91 V 12.521274 29.996366 + 92 V 15.230529 39.552209 + Total kinetic energy from orbitals= 1.125749151629D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + 2 C(13) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 00:09:34 2019, MaxMem= 13421772800 cpu: 6.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\C1O1\LOOS\05-Apr-2019 + \0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\O\C,1,1.1309114 + \\Version=ES64L-G09RevD.01\State=1-SG\HF=-112.7811037\MP2=-113.1422749 + \MP3=-113.1380396\PUHF=-112.7811037\PMP2-0=-113.1422749\MP4SDQ=-113.14 + 71327\CCSD=-113.1445097\CCSD(T)=-113.1621386\RMSD=1.318e-09\PG=C*V [C* + (C1O1)]\\@ + + + THE SECRET OF SUCCESS IN LIFE IS TO EAT WHAT YOU LIKE, AND LET THE FOOD + FIGHT IT OUT INSIDE YOU. -- FROM A FORTUNE COOKIE + Job cpu time: 0 days 2 hours 38 minutes 34.3 seconds. + File lengths (MBytes): RWF= 164 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 00:09:34 2019. diff --git a/G09/Large_core/Molecules/avtz/CO2.out b/G09/Large_core/Molecules/avtz/CO2.out new file mode 100644 index 0000000..8b834d1 --- /dev/null +++ b/G09/Large_core/Molecules/avtz/CO2.out @@ -0,0 +1,11098 @@ + Entering Gaussian System, Link 0=g09 + Input=CO2.inp + Output=CO2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-121352.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 121353. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 00:09:35 2019, MaxMem= 13421772800 cpu: 1.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + O 1 R + X 1 1. 2 90. + O 1 R 3 90. 2 180. 0 + Variables: + R 1.16288 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 12 16 16 + AtmWgt= 12.0000000 15.9949146 15.9949146 + NucSpn= 0 0 0 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 0.0000000 + AtZNuc= 6.0000000 8.0000000 8.0000000 + Leave Link 101 at Fri Apr 5 00:09:35 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.162879 + 3 8 0 0.000000 0.000000 -1.162879 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 C 0.000000 + 2 O 1.162879 0.000000 + 3 O 1.162879 2.325759 0.000000 + Stoichiometry CO2 + Framework group D*H[O(C),C*(O.O)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.162879 + 3 8 0 0.000000 0.000000 -1.162879 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 11.6825023 11.6825023 + Leave Link 202 at Fri Apr 5 00:09:35 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 9 primitive shells out of 90 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.8236000000D+04 0.5419783203D-03 + 0.1235000000D+04 0.4192873817D-02 + 0.2808000000D+03 0.2152216205D-01 + 0.7927000000D+02 0.8353432195D-01 + 0.2559000000D+02 0.2395828457D+00 + 0.8997000000D+01 0.4428528419D+00 + 0.3319000000D+01 0.3517995618D+00 + Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.2808000000D+03 -0.5949224937D-04 + 0.7927000000D+02 -0.1148158310D-02 + 0.2559000000D+02 -0.1001913745D-01 + 0.8997000000D+01 -0.6121949230D-01 + 0.3319000000D+01 -0.1732698541D+00 + 0.3643000000D+00 0.1072915192D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.9059000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.1285000000D+00 0.1000000000D+01 + Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.4402000000D-01 0.1000000000D+01 + Atom C1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 + 0.1871000000D+02 0.3942638716D-01 + 0.4133000000D+01 0.2440889849D+00 + 0.1200000000D+01 0.8154920089D+00 + Atom C1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 + 0.3827000000D+00 0.1000000000D+01 + Atom C1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 + 0.1209000000D+00 0.1000000000D+01 + Atom C1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 + 0.3569000000D-01 0.1000000000D+01 + Atom C1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 + 0.1097000000D+01 0.1000000000D+01 + Atom C1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 + 0.3180000000D+00 0.1000000000D+01 + Atom C1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000 + 0.1000000000D+00 0.1000000000D+01 + Atom C1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000 + 0.7610000000D+00 0.1000000000D+01 + Atom C1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000 + 0.2680000000D+00 0.1000000000D+01 + Atom O2 Shell 15 S 7 bf 47 - 47 0.000000000000 0.000000000000 2.197523704958 + 0.1533000000D+05 0.5198089434D-03 + 0.2299000000D+04 0.4020256215D-02 + 0.5224000000D+03 0.2071282673D-01 + 0.1473000000D+03 0.8101055358D-01 + 0.4755000000D+02 0.2359629851D+00 + 0.1676000000D+02 0.4426534455D+00 + 0.6207000000D+01 0.3570644227D+00 + Atom O2 Shell 16 S 6 bf 48 - 48 0.000000000000 0.000000000000 2.197523704958 + 0.5224000000D+03 -0.4421150084D-04 + 0.1473000000D+03 -0.1225910413D-02 + 0.4755000000D+02 -0.1055177248D-01 + 0.1676000000D+02 -0.6744526326D-01 + 0.6207000000D+01 -0.1711986073D+00 + 0.6882000000D+00 0.1073298561D+01 + Atom O2 Shell 17 S 1 bf 49 - 49 0.000000000000 0.000000000000 2.197523704958 + 0.1752000000D+01 0.1000000000D+01 + Atom O2 Shell 18 S 1 bf 50 - 50 0.000000000000 0.000000000000 2.197523704958 + 0.2384000000D+00 0.1000000000D+01 + Atom O2 Shell 19 S 1 bf 51 - 51 0.000000000000 0.000000000000 2.197523704958 + 0.7376000000D-01 0.1000000000D+01 + Atom O2 Shell 20 P 3 bf 52 - 54 0.000000000000 0.000000000000 2.197523704958 + 0.3446000000D+02 0.4116348957D-01 + 0.7749000000D+01 0.2577628359D+00 + 0.2280000000D+01 0.8024192744D+00 + Atom O2 Shell 21 P 1 bf 55 - 57 0.000000000000 0.000000000000 2.197523704958 + 0.7156000000D+00 0.1000000000D+01 + Atom O2 Shell 22 P 1 bf 58 - 60 0.000000000000 0.000000000000 2.197523704958 + 0.2140000000D+00 0.1000000000D+01 + Atom O2 Shell 23 P 1 bf 61 - 63 0.000000000000 0.000000000000 2.197523704958 + 0.5974000000D-01 0.1000000000D+01 + Atom O2 Shell 24 D 1 bf 64 - 68 0.000000000000 0.000000000000 2.197523704958 + 0.2314000000D+01 0.1000000000D+01 + Atom O2 Shell 25 D 1 bf 69 - 73 0.000000000000 0.000000000000 2.197523704958 + 0.6450000000D+00 0.1000000000D+01 + Atom O2 Shell 26 D 1 bf 74 - 78 0.000000000000 0.000000000000 2.197523704958 + 0.2140000000D+00 0.1000000000D+01 + Atom O2 Shell 27 F 1 bf 79 - 85 0.000000000000 0.000000000000 2.197523704958 + 0.1428000000D+01 0.1000000000D+01 + Atom O2 Shell 28 F 1 bf 86 - 92 0.000000000000 0.000000000000 2.197523704958 + 0.5000000000D+00 0.1000000000D+01 + Atom O3 Shell 29 S 7 bf 93 - 93 0.000000000000 0.000000000000 -2.197523704958 + 0.1533000000D+05 0.5198089434D-03 + 0.2299000000D+04 0.4020256215D-02 + 0.5224000000D+03 0.2071282673D-01 + 0.1473000000D+03 0.8101055358D-01 + 0.4755000000D+02 0.2359629851D+00 + 0.1676000000D+02 0.4426534455D+00 + 0.6207000000D+01 0.3570644227D+00 + Atom O3 Shell 30 S 6 bf 94 - 94 0.000000000000 0.000000000000 -2.197523704958 + 0.5224000000D+03 -0.4421150084D-04 + 0.1473000000D+03 -0.1225910413D-02 + 0.4755000000D+02 -0.1055177248D-01 + 0.1676000000D+02 -0.6744526326D-01 + 0.6207000000D+01 -0.1711986073D+00 + 0.6882000000D+00 0.1073298561D+01 + Atom O3 Shell 31 S 1 bf 95 - 95 0.000000000000 0.000000000000 -2.197523704958 + 0.1752000000D+01 0.1000000000D+01 + Atom O3 Shell 32 S 1 bf 96 - 96 0.000000000000 0.000000000000 -2.197523704958 + 0.2384000000D+00 0.1000000000D+01 + Atom O3 Shell 33 S 1 bf 97 - 97 0.000000000000 0.000000000000 -2.197523704958 + 0.7376000000D-01 0.1000000000D+01 + Atom O3 Shell 34 P 3 bf 98 - 100 0.000000000000 0.000000000000 -2.197523704958 + 0.3446000000D+02 0.4116348957D-01 + 0.7749000000D+01 0.2577628359D+00 + 0.2280000000D+01 0.8024192744D+00 + Atom O3 Shell 35 P 1 bf 101 - 103 0.000000000000 0.000000000000 -2.197523704958 + 0.7156000000D+00 0.1000000000D+01 + Atom O3 Shell 36 P 1 bf 104 - 106 0.000000000000 0.000000000000 -2.197523704958 + 0.2140000000D+00 0.1000000000D+01 + Atom O3 Shell 37 P 1 bf 107 - 109 0.000000000000 0.000000000000 -2.197523704958 + 0.5974000000D-01 0.1000000000D+01 + Atom O3 Shell 38 D 1 bf 110 - 114 0.000000000000 0.000000000000 -2.197523704958 + 0.2314000000D+01 0.1000000000D+01 + Atom O3 Shell 39 D 1 bf 115 - 119 0.000000000000 0.000000000000 -2.197523704958 + 0.6450000000D+00 0.1000000000D+01 + Atom O3 Shell 40 D 1 bf 120 - 124 0.000000000000 0.000000000000 -2.197523704958 + 0.2140000000D+00 0.1000000000D+01 + Atom O3 Shell 41 F 1 bf 125 - 131 0.000000000000 0.000000000000 -2.197523704958 + 0.1428000000D+01 0.1000000000D+01 + Atom O3 Shell 42 F 1 bf 132 - 138 0.000000000000 0.000000000000 -2.197523704958 + 0.5000000000D+00 0.1000000000D+01 + There are 38 symmetry adapted cartesian basis functions of AG symmetry. + There are 8 symmetry adapted cartesian basis functions of B1G symmetry. + There are 16 symmetry adapted cartesian basis functions of B2G symmetry. + There are 16 symmetry adapted cartesian basis functions of B3G symmetry. + There are 7 symmetry adapted cartesian basis functions of AU symmetry. + There are 34 symmetry adapted cartesian basis functions of B1U symmetry. + There are 23 symmetry adapted cartesian basis functions of B2U symmetry. + There are 23 symmetry adapted cartesian basis functions of B3U symmetry. + There are 30 symmetry adapted basis functions of AG symmetry. + There are 8 symmetry adapted basis functions of B1G symmetry. + There are 14 symmetry adapted basis functions of B2G symmetry. + There are 14 symmetry adapted basis functions of B3G symmetry. + There are 7 symmetry adapted basis functions of AU symmetry. + There are 27 symmetry adapted basis functions of B1U symmetry. + There are 19 symmetry adapted basis functions of B2U symmetry. + There are 19 symmetry adapted basis functions of B3U symmetry. + 138 basis functions, 216 primitive gaussians, 165 cartesian basis functions + 11 alpha electrons 11 beta electrons + nuclear repulsion energy 58.2473807728 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 00:09:35 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 138 RedAO= T EigKep= 6.07D-04 NBF= 30 8 14 14 7 27 19 19 + NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 30 8 14 14 7 27 19 19 + Leave Link 302 at Fri Apr 5 00:09:35 2019, MaxMem= 13421772800 cpu: 5.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 00:09:35 2019, MaxMem= 13421772800 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 3.57D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -187.739029391788 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) + (PIU) (PIG) (PIG) + Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) + (PIG) (SGG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (SGU) + (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (DLTU) + (DLTU) (SGG) (PIG) (PIG) (DLTG) (DLTG) (SGU) (PIU) + (PIU) (SGG) (SGU) (PHIU) (PHIU) (DLTG) (DLTG) + (SGU) (PIU) (PIU) (PIG) (PIG) (DLTU) (DLTU) (SGU) + (PIG) (PIG) (SGG) (PIU) (PIU) (SGG) (PHIG) (PHIG) + (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU) (PHIU) + (PHIU) (SGG) (SGU) (SGG) (PIG) (PIG) (SGU) (DLTG) + (DLTG) (DLTU) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGU) + (PIU) (PIU) (DLTG) (DLTG) (PHIU) (PHIU) (SGG) + (PIG) (PIG) (SGU) (PIU) (PIU) (DLTU) (DLTU) (SGG) + (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGU) (PHIG) + (PHIG) (PHIU) (PHIU) (DLTG) (DLTG) (DLTU) (DLTU) + (DLTG) (DLTG) (PIG) (PIG) (SGU) (DLTU) (DLTU) + (PIU) (PIU) (SGG) (SGG) (PIG) (PIG) (SGU) (PIU) + (PIU) (SGG) (SGG) (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Fri Apr 5 00:09:35 2019, MaxMem= 13421772800 cpu: 5.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=52003745. + IVT= 105821 IEndB= 105821 NGot= 13421772800 MDV= 13409897260 + LenX= 13409897260 LenY= 13409869594 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -187.615202718910 + DIIS: error= 5.58D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -187.615202718910 IErMin= 1 ErrMin= 5.58D-02 + ErrMax= 5.58D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-01 BMatP= 3.20D-01 + IDIUse=3 WtCom= 4.42D-01 WtEn= 5.58D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.564 Goal= None Shift= 0.000 + GapD= 0.564 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=1.51D-03 MaxDP=3.84D-02 OVMax= 7.77D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -187.683336083845 Delta-E= -0.068133364935 Rises=F Damp=F + DIIS: error= 2.32D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -187.683336083845 IErMin= 2 ErrMin= 2.32D-02 + ErrMax= 2.32D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-02 BMatP= 3.20D-01 + IDIUse=3 WtCom= 7.68D-01 WtEn= 2.32D-01 + Coeff-Com: 0.184D+00 0.816D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.141D+00 0.859D+00 + Gap= 0.616 Goal= None Shift= 0.000 + RMSDP=7.81D-04 MaxDP=2.35D-02 DE=-6.81D-02 OVMax= 5.98D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -187.702788331076 Delta-E= -0.019452247231 Rises=F Damp=F + DIIS: error= 1.34D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -187.702788331076 IErMin= 3 ErrMin= 1.34D-02 + ErrMax= 1.34D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-02 BMatP= 4.13D-02 + IDIUse=3 WtCom= 8.66D-01 WtEn= 1.34D-01 + Coeff-Com: -0.307D-01 0.315D+00 0.716D+00 + Coeff-En: 0.000D+00 0.684D-01 0.932D+00 + Coeff: -0.266D-01 0.282D+00 0.745D+00 + Gap= 0.593 Goal= None Shift= 0.000 + RMSDP=2.74D-04 MaxDP=1.10D-02 DE=-1.95D-02 OVMax= 1.75D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -187.708767093417 Delta-E= -0.005978762341 Rises=F Damp=F + DIIS: error= 1.35D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -187.708767093417 IErMin= 4 ErrMin= 1.35D-03 + ErrMax= 1.35D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.99D-05 BMatP= 1.04D-02 + IDIUse=3 WtCom= 9.86D-01 WtEn= 1.35D-02 + Coeff-Com: -0.298D-02-0.178D-02 0.642D-01 0.941D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.294D-02-0.175D-02 0.633D-01 0.941D+00 + Gap= 0.592 Goal= None Shift= 0.000 + RMSDP=3.30D-05 MaxDP=9.80D-04 DE=-5.98D-03 OVMax= 3.53D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -187.708843583406 Delta-E= -0.000076489989 Rises=F Damp=F + DIIS: error= 5.12D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -187.708843583406 IErMin= 5 ErrMin= 5.12D-04 + ErrMax= 5.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-06 BMatP= 6.99D-05 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.12D-03 + Coeff-Com: 0.289D-02-0.281D-01-0.816D-01-0.198D-01 0.113D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.287D-02-0.279D-01-0.812D-01-0.197D-01 0.113D+01 + Gap= 0.592 Goal= None Shift= 0.000 + RMSDP=1.54D-05 MaxDP=7.35D-04 DE=-7.65D-05 OVMax= 9.89D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -187.708851035841 Delta-E= -0.000007452435 Rises=F Damp=F + DIIS: error= 6.09D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -187.708851035841 IErMin= 6 ErrMin= 6.09D-05 + ErrMax= 6.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 6.80D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.548D-03 0.663D-02 0.179D-01-0.140D-01-0.328D+00 0.132D+01 + Coeff: -0.548D-03 0.663D-02 0.179D-01-0.140D-01-0.328D+00 0.132D+01 + Gap= 0.592 Goal= None Shift= 0.000 + RMSDP=2.95D-06 MaxDP=1.16D-04 DE=-7.45D-06 OVMax= 2.40D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -187.708851314602 Delta-E= -0.000000278761 Rises=F Damp=F + DIIS: error= 9.46D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -187.708851314602 IErMin= 7 ErrMin= 9.46D-06 + ErrMax= 9.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-09 BMatP= 1.32D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.695D-04-0.983D-03-0.302D-02 0.229D-02 0.706D-01-0.415D+00 + Coeff-Com: 0.135D+01 + Coeff: 0.695D-04-0.983D-03-0.302D-02 0.229D-02 0.706D-01-0.415D+00 + Coeff: 0.135D+01 + Gap= 0.592 Goal= None Shift= 0.000 + RMSDP=5.85D-07 MaxDP=1.72D-05 DE=-2.79D-07 OVMax= 4.80D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -187.708851323044 Delta-E= -0.000000008442 Rises=F Damp=F + DIIS: error= 7.70D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -187.708851323044 IErMin= 8 ErrMin= 7.70D-07 + ErrMax= 7.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-11 BMatP= 4.48D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.815D-05 0.126D-03 0.428D-03-0.520D-03-0.109D-01 0.770D-01 + Coeff-Com: -0.322D+00 0.126D+01 + Coeff: -0.815D-05 0.126D-03 0.428D-03-0.520D-03-0.109D-01 0.770D-01 + Coeff: -0.322D+00 0.126D+01 + Gap= 0.592 Goal= None Shift= 0.000 + RMSDP=6.75D-08 MaxDP=1.27D-06 DE=-8.44D-09 OVMax= 3.52D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -187.708851323121 Delta-E= -0.000000000077 Rises=F Damp=F + DIIS: error= 9.56D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -187.708851323121 IErMin= 9 ErrMin= 9.56D-08 + ErrMax= 9.56D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-13 BMatP= 4.32D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.760D-06-0.113D-04-0.463D-04 0.726D-04 0.115D-02-0.871D-02 + Coeff-Com: 0.395D-01-0.223D+00 0.119D+01 + Coeff: 0.760D-06-0.113D-04-0.463D-04 0.726D-04 0.115D-02-0.871D-02 + Coeff: 0.395D-01-0.223D+00 0.119D+01 + Gap= 0.592 Goal= None Shift= 0.000 + RMSDP=6.10D-09 MaxDP=9.07D-08 DE=-7.75D-11 OVMax= 3.55D-07 + + SCF Done: E(ROHF) = -187.708851323 A.U. after 9 cycles + NFock= 9 Conv=0.61D-08 -V/T= 2.0020 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.873289311047D+02 PE=-5.595559685029D+02 EE= 1.262708053023D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 00:09:37 2019, MaxMem= 13421772800 cpu: 37.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 3.57D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.97D-04 + Largest core mixing into a valence orbital is 2.80D-05 + Largest valence mixing into a core orbital is 1.97D-04 + Largest core mixing into a valence orbital is 2.80D-05 + Range of M.O.s used for correlation: 4 138 + NBasis= 138 NAE= 11 NBE= 11 NFC= 3 NFV= 0 + NROrb= 135 NOA= 8 NOB= 8 NVA= 127 NVB= 127 + + **** Warning!!: The largest alpha MO coefficient is 0.19968839D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.19968839D+02 + + Singles contribution to E2= -0.6706664519D-14 + Leave Link 801 at Fri Apr 5 00:09:38 2019, MaxMem= 13421772800 cpu: 11.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 8 LenV= 13421077834 + LASXX= 1201694 LTotXX= 1201694 LenRXX= 2440554 + LTotAB= 1238860 MaxLAS= 8731800 LenRXY= 0 + NonZer= 3642248 LenScr= 5898240 LnRSAI= 8731800 + LnScr1= 13697024 LExtra= 0 Total= 30767618 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 8. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 8 LenV= 13421077834 + LASXX= 1201694 LTotXX= 1201694 LenRXX= 2296430 + LTotAB= 1094736 MaxLAS= 8731800 LenRXY= 0 + NonZer= 3498124 LenScr= 5898240 LnRSAI= 8731800 + LnScr1= 13697024 LExtra= 0 Total= 30623494 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 8. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.2290894437D-01 E2= -0.8174196207D-01 + alpha-beta T2 = 0.1164079618D+00 E2= -0.4490968117D+00 + beta-beta T2 = 0.2290894437D-01 E2= -0.8174196207D-01 + ANorm= 0.1078065791D+01 + E2 = -0.6125807359D+00 EUMP2 = -0.18832143205900D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.18770885132D+03 E(PMP2)= -0.18832143206D+03 + Leave Link 804 at Fri Apr 5 00:09:40 2019, MaxMem= 13421772800 cpu: 65.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 3 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=51899714. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + MP4(R+Q)= -0.40476175D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.4326465D-01 conv= 1.00D-05. + RLE energy= -0.5986926539 + E3= 0.18257866D-01 EROMP3= -0.18830317419D+03 + E4(SDQ)= -0.11546269D-01 ROMP4(SDQ)= -0.18831472046D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.59837049 E(Corr)= -188.30722181 + NORM(A)= 0.10733442D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 6.5890228D-01 conv= 1.00D-05. + RLE energy= -0.5906758135 + DE(Corr)= -0.58064632 E(CORR)= -188.28949764 Delta= 1.77D-02 + NORM(A)= 0.10706031D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 3.4263019D-01 conv= 1.00D-05. + RLE energy= -0.5995277266 + DE(Corr)= -0.59066595 E(CORR)= -188.29951728 Delta=-1.00D-02 + NORM(A)= 0.10737077D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 3.6943199D-01 conv= 1.00D-05. + RLE energy= -0.6017670928 + DE(Corr)= -0.58949596 E(CORR)= -188.29834728 Delta= 1.17D-03 + NORM(A)= 0.10817422D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.4888107D-01 conv= 1.00D-05. + RLE energy= -0.6018418678 + DE(Corr)= -0.60630796 E(CORR)= -188.31515928 Delta=-1.68D-02 + NORM(A)= 0.10792213D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 2.3503028D-02 conv= 1.00D-05. + RLE energy= -0.6017915207 + DE(Corr)= -0.60101727 E(CORR)= -188.30986860 Delta= 5.29D-03 + NORM(A)= 0.10797083D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.5458168D-03 conv= 1.00D-05. + RLE energy= -0.6018051174 + DE(Corr)= -0.60181171 E(CORR)= -188.31066303 Delta=-7.94D-04 + NORM(A)= 0.10797321D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 5.8067891D-04 conv= 1.00D-05. + RLE energy= -0.6018060786 + DE(Corr)= -0.60180520 E(CORR)= -188.31065653 Delta= 6.51D-06 + NORM(A)= 0.10797313D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.5417534D-04 conv= 1.00D-05. + RLE energy= -0.6018043472 + DE(Corr)= -0.60180324 E(CORR)= -188.31065456 Delta= 1.97D-06 + NORM(A)= 0.10797313D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 5.2012900D-05 conv= 1.00D-05. + RLE energy= -0.6018043614 + DE(Corr)= -0.60180437 E(CORR)= -188.31065569 Delta=-1.13D-06 + NORM(A)= 0.10797312D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.5460205D-05 conv= 1.00D-05. + RLE energy= -0.6018043124 + DE(Corr)= -0.60180421 E(CORR)= -188.31065553 Delta= 1.61D-07 + NORM(A)= 0.10797313D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 5.1482404D-06 conv= 1.00D-05. + RLE energy= -0.6018043952 + DE(Corr)= -0.60180439 E(CORR)= -188.31065571 Delta=-1.79D-07 + NORM(A)= 0.10797314D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 184 + NAB= 64 NAA= 28 NBB= 28. + Norm of the A-vectors is 1.8869928D-06 conv= 1.00D-05. + RLE energy= -0.6018043783 + DE(Corr)= -0.60180437 E(CORR)= -188.31065570 Delta= 1.54D-08 + NORM(A)= 0.10797314D+01 + CI/CC converged in 13 iterations to DelEn= 1.54D-08 Conv= 1.00D-07 ErrA1= 1.89D-06 Conv= 1.00D-05 + Largest amplitude= 4.61D-02 + Time for triples= 55711.66 seconds. + T4(CCSD)= -0.32150863D-01 + T5(CCSD)= 0.22767077D-02 + CCSD(T)= -0.18834052985D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 00:50:59 2019, MaxMem= 13421772800 cpu: 57150.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) + (PIU) (PIG) (PIG) + Virtual (SGG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (PIU) + (PIU) (SGG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (SGU) + (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (DLTU) + (DLTU) (SGG) (DLTG) (DLTG) (PIG) (PIG) (SGU) (PIU) + (PIU) (SGG) (SGU) (PHIU) (PHIU) (DLTG) (DLTG) + (PIU) (PIU) (PIG) (PIG) (SGU) (DLTU) (DLTU) (SGU) + (PIG) (PIG) (SGG) (PIU) (PIU) (SGG) (PHIG) (PHIG) + (DLTU) (DLTU) (DLTG) (DLTG) (PHIU) (PHIU) (PIU) + (PIU) (SGG) (SGU) (SGG) (PIG) (PIG) (SGU) (DLTG) + (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (PIU) (PIU) + (PIU) (PIU) (DLTG) (DLTG) (PHIU) (PHIU) (SGG) + (SGU) (PIG) (PIG) (DLTU) (DLTU) (PIU) (PIU) (SGG) + (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGU) (PHIG) + (PHIG) (PHIU) (PHIU) (DLTG) (DLTG) (DLTU) (DLTU) + (DLTG) (DLTG) (PIG) (PIG) (SGU) (DLTU) (DLTU) + (PIU) (PIU) (SGG) (SGG) (PIG) (PIG) (SGU) (PIU) + (PIU) (SGG) (SGG) (SGU) + The electronic state is 1-SGG. + Alpha occ. eigenvalues -- -20.65368 -20.65364 -11.46264 -1.53073 -1.47771 + Alpha occ. eigenvalues -- -0.80143 -0.74348 -0.71490 -0.71490 -0.54480 + Alpha occ. eigenvalues -- -0.54480 + Alpha virt. eigenvalues -- 0.04730 0.07287 0.07287 0.07884 0.16097 + Alpha virt. eigenvalues -- 0.16373 0.16373 0.19932 0.19932 0.20695 + Alpha virt. eigenvalues -- 0.22432 0.24708 0.24708 0.27871 0.27871 + Alpha virt. eigenvalues -- 0.29666 0.43928 0.45298 0.45298 0.48297 + Alpha virt. eigenvalues -- 0.48297 0.51449 0.60345 0.65462 0.65462 + Alpha virt. eigenvalues -- 0.71224 0.78174 0.78174 0.78896 0.78896 + Alpha virt. eigenvalues -- 0.87856 0.88053 0.88053 0.93647 1.03698 + Alpha virt. eigenvalues -- 1.04123 1.04123 1.08697 1.08697 1.10802 + Alpha virt. eigenvalues -- 1.10802 1.22777 1.22777 1.32305 1.34359 + Alpha virt. eigenvalues -- 1.34359 1.35818 1.49892 1.49892 1.51173 + Alpha virt. eigenvalues -- 1.62734 1.62734 1.78899 2.03120 2.03120 + Alpha virt. eigenvalues -- 2.19036 2.19036 2.25130 2.25130 2.27939 + Alpha virt. eigenvalues -- 2.27939 2.32618 2.32618 2.37651 2.38781 + Alpha virt. eigenvalues -- 2.48042 2.49171 2.49171 2.59064 2.61620 + Alpha virt. eigenvalues -- 2.61620 2.78189 2.78189 2.90351 2.90351 + Alpha virt. eigenvalues -- 2.91760 2.97087 2.97087 3.03703 3.03703 + Alpha virt. eigenvalues -- 3.34863 3.34863 3.35138 3.35138 3.82064 + Alpha virt. eigenvalues -- 3.89461 3.95081 3.95081 4.00199 4.00199 + Alpha virt. eigenvalues -- 4.14935 4.14935 4.51136 4.95809 4.95809 + Alpha virt. eigenvalues -- 5.29757 5.52223 5.73729 5.73729 5.80407 + Alpha virt. eigenvalues -- 6.43612 6.43612 6.54989 6.54989 6.67733 + Alpha virt. eigenvalues -- 6.67733 6.89567 6.89567 7.06413 7.06413 + Alpha virt. eigenvalues -- 7.13148 7.13148 7.16989 7.21850 7.21850 + Alpha virt. eigenvalues -- 7.31445 7.31445 7.40603 7.50783 7.73507 + Alpha virt. eigenvalues -- 7.73507 8.05409 8.11616 8.11616 14.04402 + Alpha virt. eigenvalues -- 16.15576 21.34197 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGU)--O (SGG)--O (SGG)--O (SGG)--O (SGU)--O + Eigenvalues -- -20.65368 -20.65364 -11.46264 -1.53073 -1.47771 + 1 1 C 1S 0.00000 0.00020 0.97894 -0.14070 0.00000 + 2 2S 0.00000 0.00220 -0.00543 0.33216 0.00000 + 3 3S 0.00000 0.00015 0.04322 0.08516 0.00000 + 4 4S 0.00000 0.00049 0.00047 0.08792 0.00000 + 5 5S 0.00000 0.00010 0.00028 0.00558 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00065 0.00000 0.00000 0.00000 0.17987 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00033 0.00000 0.00000 0.00000 0.12322 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ 0.00097 0.00000 0.00000 0.00000 -0.04775 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00005 0.00000 0.00000 0.00000 -0.00344 + 18 10D 0 0.00000 0.00071 0.00205 0.03384 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00000 0.00191 -0.00250 0.02159 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00000 -0.00025 -0.00082 -0.01854 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 -0.00057 0.00000 0.00000 0.00000 0.00559 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00127 0.00000 0.00000 0.00000 -0.00450 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 2 O 1S 0.69063 0.69055 -0.00034 -0.12822 -0.13962 + 48 2S -0.00656 -0.00704 0.00121 0.30891 0.33494 + 49 3S 0.03077 0.03087 0.00037 0.08389 0.08896 + 50 4S 0.00222 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+ 2 2S 0.80292 0.40146 0.40146 0.00000 + 3 3S 0.20101 0.10051 0.10051 0.00000 + 4 4S 0.16439 0.08219 0.08219 0.00000 + 5 5S 0.00329 0.00164 0.00164 0.00000 + 6 6PX 0.18610 0.09305 0.09305 0.00000 + 7 6PY 0.18610 0.09305 0.09305 0.00000 + 8 6PZ 0.37919 0.18960 0.18960 0.00000 + 9 7PX 0.39280 0.19640 0.19640 0.00000 + 10 7PY 0.39280 0.19640 0.19640 0.00000 + 11 7PZ 0.34192 0.17096 0.17096 0.00000 + 12 8PX 0.10398 0.05199 0.05199 0.00000 + 13 8PY 0.10398 0.05199 0.05199 0.00000 + 14 8PZ -0.04622 -0.02311 -0.02311 0.00000 + 15 9PX 0.00338 0.00169 0.00169 0.00000 + 16 9PY 0.00338 0.00169 0.00169 0.00000 + 17 9PZ -0.00078 -0.00039 -0.00039 0.00000 + 18 10D 0 0.02214 0.01107 0.01107 0.00000 + 19 10D+1 0.02677 0.01338 0.01338 0.00000 + 20 10D-1 0.02677 0.01338 0.01338 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.01673 0.00837 0.00837 0.00000 + 24 11D+1 0.09287 0.04643 0.04643 0.00000 + 25 11D-1 0.09287 0.04643 0.04643 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 -0.01396 -0.00698 -0.00698 0.00000 + 29 12D+1 -0.00293 -0.00147 -0.00147 0.00000 + 30 12D-1 -0.00293 -0.00147 -0.00147 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00283 0.00141 0.00141 0.00000 + 34 13F+1 0.01378 0.00689 0.00689 0.00000 + 35 13F-1 0.01378 0.00689 0.00689 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.01399 0.00699 0.00699 0.00000 + 41 14F+1 0.01371 0.00686 0.00686 0.00000 + 42 14F-1 0.01371 0.00686 0.00686 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 + 47 2 O 1S 1.96237 0.98119 0.98119 0.00000 + 48 2S 1.01397 0.50698 0.50698 0.00000 + 49 3S 0.23708 0.11854 0.11854 0.00000 + 50 4S 0.62217 0.31108 0.31108 0.00000 + 51 5S 0.00954 0.00477 0.00477 0.00000 + 52 6PX 0.42426 0.21213 0.21213 0.00000 + 53 6PY 0.42426 0.21213 0.21213 0.00000 + 54 6PZ 0.38868 0.19434 0.19434 0.00000 + 55 7PX 0.72901 0.36451 0.36451 0.00000 + 56 7PY 0.72901 0.36451 0.36451 0.00000 + 57 7PZ 0.66242 0.33121 0.33121 0.00000 + 58 8PX 0.41117 0.20558 0.20558 0.00000 + 59 8PY 0.41117 0.20558 0.20558 0.00000 + 60 8PZ 0.18018 0.09009 0.09009 0.00000 + 61 9PX 0.00901 0.00450 0.00450 0.00000 + 62 9PY 0.00901 0.00450 0.00450 0.00000 + 63 9PZ -0.00864 -0.00432 -0.00432 0.00000 + 64 10D 0 0.00308 0.00154 0.00154 0.00000 + 65 10D+1 0.00140 0.00070 0.00070 0.00000 + 66 10D-1 0.00140 0.00070 0.00070 0.00000 + 67 10D+2 0.00000 0.00000 0.00000 0.00000 + 68 10D-2 0.00000 0.00000 0.00000 0.00000 + 69 11D 0 0.01201 0.00601 0.00601 0.00000 + 70 11D+1 0.00846 0.00423 0.00423 0.00000 + 71 11D-1 0.00846 0.00423 0.00423 0.00000 + 72 11D+2 0.00000 0.00000 0.00000 0.00000 + 73 11D-2 0.00000 0.00000 0.00000 0.00000 + 74 12D 0 -0.00899 -0.00450 -0.00450 0.00000 + 75 12D+1 0.00099 0.00049 0.00049 0.00000 + 76 12D-1 0.00099 0.00049 0.00049 0.00000 + 77 12D+2 0.00000 0.00000 0.00000 0.00000 + 78 12D-2 0.00000 0.00000 0.00000 0.00000 + 79 13F 0 0.00093 0.00047 0.00047 0.00000 + 80 13F+1 0.00067 0.00033 0.00033 0.00000 + 81 13F-1 0.00067 0.00033 0.00033 0.00000 + 82 13F+2 0.00000 0.00000 0.00000 0.00000 + 83 13F-2 0.00000 0.00000 0.00000 0.00000 + 84 13F+3 0.00000 0.00000 0.00000 0.00000 + 85 13F-3 0.00000 0.00000 0.00000 0.00000 + 86 14F 0 -0.00119 -0.00059 -0.00059 0.00000 + 87 14F+1 -0.00019 -0.00010 -0.00010 0.00000 + 88 14F-1 -0.00019 -0.00010 -0.00010 0.00000 + 89 14F+2 0.00000 0.00000 0.00000 0.00000 + 90 14F-2 0.00000 0.00000 0.00000 0.00000 + 91 14F+3 0.00000 0.00000 0.00000 0.00000 + 92 14F-3 0.00000 0.00000 0.00000 0.00000 + 93 3 O 1S 1.96237 0.98119 0.98119 0.00000 + 94 2S 1.01397 0.50698 0.50698 0.00000 + 95 3S 0.23708 0.11854 0.11854 0.00000 + 96 4S 0.62217 0.31108 0.31108 0.00000 + 97 5S 0.00954 0.00477 0.00477 0.00000 + 98 6PX 0.42426 0.21213 0.21213 0.00000 + 99 6PY 0.42426 0.21213 0.21213 0.00000 + 100 6PZ 0.38868 0.19434 0.19434 0.00000 + 101 7PX 0.72901 0.36451 0.36451 0.00000 + 102 7PY 0.72901 0.36451 0.36451 0.00000 + 103 7PZ 0.66242 0.33121 0.33121 0.00000 + 104 8PX 0.41117 0.20558 0.20558 0.00000 + 105 8PY 0.41117 0.20558 0.20558 0.00000 + 106 8PZ 0.18018 0.09009 0.09009 0.00000 + 107 9PX 0.00901 0.00450 0.00450 0.00000 + 108 9PY 0.00901 0.00450 0.00450 0.00000 + 109 9PZ -0.00864 -0.00432 -0.00432 0.00000 + 110 10D 0 0.00308 0.00154 0.00154 0.00000 + 111 10D+1 0.00140 0.00070 0.00070 0.00000 + 112 10D-1 0.00140 0.00070 0.00070 0.00000 + 113 10D+2 0.00000 0.00000 0.00000 0.00000 + 114 10D-2 0.00000 0.00000 0.00000 0.00000 + 115 11D 0 0.01201 0.00601 0.00601 0.00000 + 116 11D+1 0.00846 0.00423 0.00423 0.00000 + 117 11D-1 0.00846 0.00423 0.00423 0.00000 + 118 11D+2 0.00000 0.00000 0.00000 0.00000 + 119 11D-2 0.00000 0.00000 0.00000 0.00000 + 120 12D 0 -0.00899 -0.00450 -0.00450 0.00000 + 121 12D+1 0.00099 0.00049 0.00049 0.00000 + 122 12D-1 0.00099 0.00049 0.00049 0.00000 + 123 12D+2 0.00000 0.00000 0.00000 0.00000 + 124 12D-2 0.00000 0.00000 0.00000 0.00000 + 125 13F 0 0.00093 0.00047 0.00047 0.00000 + 126 13F+1 0.00067 0.00033 0.00033 0.00000 + 127 13F-1 0.00067 0.00033 0.00033 0.00000 + 128 13F+2 0.00000 0.00000 0.00000 0.00000 + 129 13F-2 0.00000 0.00000 0.00000 0.00000 + 130 13F+3 0.00000 0.00000 0.00000 0.00000 + 131 13F-3 0.00000 0.00000 0.00000 0.00000 + 132 14F 0 -0.00119 -0.00059 -0.00059 0.00000 + 133 14F+1 -0.00019 -0.00010 -0.00010 0.00000 + 134 14F-1 -0.00019 -0.00010 -0.00010 0.00000 + 135 14F+2 0.00000 0.00000 0.00000 0.00000 + 136 14F-2 0.00000 0.00000 0.00000 0.00000 + 137 14F+3 0.00000 0.00000 0.00000 0.00000 + 138 14F-3 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 C 4.327875 0.592903 0.592903 + 2 O 0.592903 7.785973 -0.135716 + 3 O 0.592903 -0.135716 7.785973 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 C 0.000000 0.000000 0.000000 + 2 O 0.000000 0.000000 0.000000 + 3 O 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C 0.486319 0.000000 + 2 O -0.243160 0.000000 + 3 O -0.243160 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.486319 0.000000 + 2 O -0.243160 0.000000 + 3 O -0.243160 0.000000 + Electronic spatial extent (au): = 114.1433 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -14.8199 YY= -14.8199 ZZ= -19.9618 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.7140 YY= 1.7140 ZZ= -3.4280 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -11.6566 YYYY= -11.6566 ZZZZ= -103.6691 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -3.8855 XXZZ= -19.0963 YYZZ= -19.0963 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 5.824738077283D+01 E-N=-5.595559676964D+02 KE= 1.873289311047D+02 + Symmetry AG KE= 1.013445641701D+02 + Symmetry B1G KE= 2.047183150033D-32 + Symmetry B2G KE= 4.679222292689D+00 + Symmetry B3G KE= 4.679222292689D+00 + Symmetry AU KE= 1.172414902553D-31 + Symmetry B1U KE= 6.927562245370D+01 + Symmetry B2U KE= 3.675149947737D+00 + Symmetry B3U KE= 3.675149947737D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGU)--O -20.653683 29.191774 + 2 (SGG)--O -20.653638 29.190278 + 3 (SGG)--O -11.462636 16.020071 + 4 (SGG)--O -1.530731 2.743947 + 5 (SGU)--O -1.477706 2.848110 + 6 (SGG)--O -0.801430 2.717986 + 7 (SGU)--O -0.743484 2.597928 + 8 (PIU)--O -0.714902 1.837575 + 9 (PIU)--O -0.714902 1.837575 + 10 (PIG)--O -0.544801 2.339611 + 11 (PIG)--O -0.544801 2.339611 + 12 (SGG)--V 0.047297 0.177346 + 13 (PIU)--V 0.072869 0.114328 + 14 (PIU)--V 0.072869 0.114328 + 15 (SGU)--V 0.078842 0.114358 + 16 (SGG)--V 0.160972 0.221254 + 17 (PIG)--V 0.163732 0.210435 + 18 (PIG)--V 0.163732 0.210435 + 19 (PIU)--V 0.199321 1.648796 + 20 (PIU)--V 0.199321 1.648796 + 21 (SGG)--V 0.206951 0.719051 + 22 (SGU)--V 0.224322 0.232822 + 23 (PIU)--V 0.247080 0.655860 + 24 (PIU)--V 0.247080 0.655860 + 25 (DLTG)--V 0.278707 0.336234 + 26 (DLTG)--V 0.278707 0.336234 + 27 (SGU)--V 0.296656 0.526031 + 28 (SGG)--V 0.439278 1.649285 + 29 (PIU)--V 0.452978 0.910380 + 30 (PIU)--V 0.452978 0.910380 + 31 (PIG)--V 0.482969 0.745113 + 32 (PIG)--V 0.482969 0.745113 + 33 (SGG)--V 0.514488 1.291719 + 34 (SGU)--V 0.603451 0.840348 + 35 (DLTU)--V 0.654622 0.732313 + 36 (DLTU)--V 0.654622 0.732313 + 37 (SGG)--V 0.712244 1.332118 + 38 (DLTG)--V 0.781743 0.964541 + 39 (DLTG)--V 0.781743 0.964541 + 40 (PIG)--V 0.788959 0.888983 + 41 (PIG)--V 0.788959 0.888983 + 42 (SGU)--V 0.878565 1.571139 + 43 (PIU)--V 0.880532 1.531588 + 44 (PIU)--V 0.880532 1.531588 + 45 (SGG)--V 0.936474 1.890091 + 46 (SGU)--V 1.036979 1.334380 + 47 (PHIU)--V 1.041233 1.154555 + 48 (PHIU)--V 1.041233 1.154555 + 49 (DLTG)--V 1.086972 1.337735 + 50 (DLTG)--V 1.086972 1.337735 + 51 (PIU)--V 1.108017 1.724482 + 52 (PIU)--V 1.108017 1.724482 + 53 (PIG)--V 1.227770 2.244725 + 54 (PIG)--V 1.227770 2.244725 + 55 (SGU)--V 1.323049 4.685518 + 56 (DLTU)--V 1.343590 1.524883 + 57 (DLTU)--V 1.343590 1.524883 + 58 (SGU)--V 1.358184 2.126363 + 59 (PIG)--V 1.498922 2.265676 + 60 (PIG)--V 1.498922 2.265676 + 61 (SGG)--V 1.511734 2.835583 + 62 (PIU)--V 1.627335 2.342457 + 63 (PIU)--V 1.627335 2.342457 + 64 (SGG)--V 1.788986 3.190176 + 65 (PHIG)--V 2.031203 2.175696 + 66 (PHIG)--V 2.031203 2.175696 + 67 (DLTU)--V 2.190361 2.640096 + 68 (DLTU)--V 2.190361 2.640096 + 69 (DLTG)--V 2.251304 2.868276 + 70 (DLTG)--V 2.251304 2.868276 + 71 (PHIU)--V 2.279389 2.416261 + 72 (PHIU)--V 2.279389 2.416261 + 73 (PIU)--V 2.326179 3.201036 + 74 (PIU)--V 2.326179 3.201036 + 75 (SGG)--V 2.376506 3.212396 + 76 (SGU)--V 2.387814 3.548959 + 77 (SGG)--V 2.480419 3.706915 + 78 (PIG)--V 2.491713 2.759515 + 79 (PIG)--V 2.491713 2.759515 + 80 (SGU)--V 2.590643 3.701349 + 81 (DLTG)--V 2.616200 2.817289 + 82 (DLTG)--V 2.616200 2.817289 + 83 (DLTU)--V 2.781886 3.153479 + 84 (DLTU)--V 2.781886 3.153479 + 85 (PIG)--V 2.903510 3.685257 + 86 (PIG)--V 2.903510 3.685257 + 87 (SGU)--V 2.917604 4.291720 + 88 (PIU)--V 2.970875 5.424879 + 89 (PIU)--V 2.970875 5.424879 + 90 (PIU)--V 3.037028 3.673416 + 91 (PIU)--V 3.037028 3.673416 + 92 (DLTG)--V 3.348628 4.601336 + 93 (DLTG)--V 3.348628 4.601336 + 94 (PHIU)--V 3.351376 3.952456 + 95 (PHIU)--V 3.351376 3.952456 + 96 (SGG)--V 3.820639 6.644179 + 97 (SGU)--V 3.894614 6.061304 + 98 (PIG)--V 3.950813 6.592272 + 99 (PIG)--V 3.950813 6.592272 + 100 (DLTU)--V 4.001994 4.642212 + 101 (DLTU)--V 4.001994 4.642212 + 102 (PIU)--V 4.149347 7.457066 + 103 (PIU)--V 4.149347 7.457066 + 104 (SGG)--V 4.511364 7.762303 + 105 (PIG)--V 4.958091 8.843367 + 106 (PIG)--V 4.958091 8.843367 + 107 (SGG)--V 5.297571 10.451757 + 108 (SGU)--V 5.522231 9.006958 + 109 (PIU)--V 5.737291 8.150839 + 110 (PIU)--V 5.737291 8.150839 + 111 (SGU)--V 5.804068 11.135581 + 112 (PHIG)--V 6.436122 7.417016 + 113 (PHIG)--V 6.436122 7.417016 + 114 (PHIU)--V 6.549888 7.533491 + 115 (PHIU)--V 6.549888 7.533491 + 116 (DLTG)--V 6.677326 7.725349 + 117 (DLTG)--V 6.677326 7.725349 + 118 (DLTU)--V 6.895671 8.062381 + 119 (DLTU)--V 6.895671 8.062381 + 120 (DLTG)--V 7.064125 9.669457 + 121 (DLTG)--V 7.064125 9.669457 + 122 (PIG)--V 7.131480 8.380466 + 123 (PIG)--V 7.131480 8.380466 + 124 (SGU)--V 7.169894 8.960177 + 125 (DLTU)--V 7.218504 9.675832 + 126 (DLTU)--V 7.218504 9.675832 + 127 (PIU)--V 7.314451 9.986346 + 128 (PIU)--V 7.314451 9.986346 + 129 (SGG)--V 7.406031 10.230141 + 130 (SGG)--V 7.507827 11.421359 + 131 (PIG)--V 7.735070 10.352894 + 132 (PIG)--V 7.735070 10.352894 + 133 (SGU)--V 8.054089 12.486152 + 134 (PIU)--V 8.116161 10.036687 + 135 (PIU)--V 8.116161 10.036687 + 136 (SGG)--V 14.044020 37.262895 + 137 (SGG)--V 16.155757 35.573220 + 138 (SGU)--V 21.341971 52.770338 + Total kinetic energy from orbitals= 1.873289311047D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 O(17) 0.00000 0.00000 0.00000 0.00000 + 3 O(17) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 00:51:00 2019, MaxMem= 13421772800 cpu: 11.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\C1O2\LOOS\05-Apr-2019 + \0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\C\O,1,1.1628794 + 6\X,1,1.,2,90.\O,1,1.16287946,3,90.,2,180.,0\\Version=ES64L-G09RevD.01 + \State=1-SGG\HF=-187.7088513\MP2=-188.3214321\MP3=-188.3031742\PUHF=-1 + 87.7088513\PMP2-0=-188.3214321\MP4SDQ=-188.3147205\CCSD=-188.3106557\C + CSD(T)=-188.3405299\RMSD=6.098e-09\PG=D*H [O(C1),C*(O1.O1)]\\@ + + + SUCCESS IS NEVER CERTAIN, + FAILURE IS NEVER FINAL. + Job cpu time: 0 days 15 hours 55 minutes 0.0 seconds. + File lengths (MBytes): RWF= 296 Int= 0 D2E= 0 Chk= 3 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 00:51:00 2019. diff --git a/G09/Large_core/Molecules/avtz/CS.out b/G09/Large_core/Molecules/avtz/CS.out new file mode 100644 index 0000000..a7a5793 --- /dev/null +++ b/G09/Large_core/Molecules/avtz/CS.out @@ -0,0 +1,5968 @@ + Entering Gaussian System, Link 0=g09 + Input=CS.inp + Output=CS.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-121882.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 121883. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 00:51:01 2019, MaxMem= 13421772800 cpu: 3.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + S 1 CS + Variables: + CS 1.54093 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 12 32 + AtmWgt= 12.0000000 31.9720718 + NucSpn= 0 0 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 + AtZNuc= 6.0000000 16.0000000 + Leave Link 101 at Fri Apr 5 00:51:01 2019, MaxMem= 13421772800 cpu: 1.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 16 0 0.000000 0.000000 1.540932 + --------------------------------------------------------------------- + Stoichiometry CS + Framework group C*V[C*(CS)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 -1.120678 + 2 16 0 0.000000 0.000000 0.420254 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 24.3935529 24.3935529 + Leave Link 202 at Fri Apr 5 00:51:01 2019, MaxMem= 13421772800 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 16 primitive shells out of 94 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -2.117774379459 + 0.8236000000D+04 0.5419783203D-03 + 0.1235000000D+04 0.4192873817D-02 + 0.2808000000D+03 0.2152216205D-01 + 0.7927000000D+02 0.8353432195D-01 + 0.2559000000D+02 0.2395828457D+00 + 0.8997000000D+01 0.4428528419D+00 + 0.3319000000D+01 0.3517995618D+00 + Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 -2.117774379459 + 0.2808000000D+03 -0.5949224937D-04 + 0.7927000000D+02 -0.1148158310D-02 + 0.2559000000D+02 -0.1001913745D-01 + 0.8997000000D+01 -0.6121949230D-01 + 0.3319000000D+01 -0.1732698541D+00 + 0.3643000000D+00 0.1072915192D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -2.117774379459 + 0.9059000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -2.117774379459 + 0.1285000000D+00 0.1000000000D+01 + Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 -2.117774379459 + 0.4402000000D-01 0.1000000000D+01 + Atom C1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 -2.117774379459 + 0.1871000000D+02 0.3942638716D-01 + 0.4133000000D+01 0.2440889849D+00 + 0.1200000000D+01 0.8154920089D+00 + Atom C1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 -2.117774379459 + 0.3827000000D+00 0.1000000000D+01 + Atom C1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 -2.117774379459 + 0.1209000000D+00 0.1000000000D+01 + Atom C1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 -2.117774379459 + 0.3569000000D-01 0.1000000000D+01 + Atom C1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 -2.117774379459 + 0.1097000000D+01 0.1000000000D+01 + Atom C1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 -2.117774379459 + 0.3180000000D+00 0.1000000000D+01 + Atom C1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 -2.117774379459 + 0.1000000000D+00 0.1000000000D+01 + Atom C1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 -2.117774379459 + 0.7610000000D+00 0.1000000000D+01 + Atom C1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 -2.117774379459 + 0.2680000000D+00 0.1000000000D+01 + Atom S2 Shell 15 S 11 bf 47 - 47 0.000000000000 0.000000000000 0.794165392297 + 0.3741000000D+06 0.5425113228D-04 + 0.5605000000D+05 0.4211790315D-03 + 0.1276000000D+05 0.2208660086D-02 + 0.3615000000D+04 0.9199598750D-02 + 0.1183000000D+04 0.3213735190D-01 + 0.4288000000D+03 0.9474510879D-01 + 0.1678000000D+03 0.2238325198D+00 + 0.6947000000D+02 0.3748153925D+00 + 0.2984000000D+02 0.3296923919D+00 + 0.1272000000D+02 0.8466651172D-01 + 0.5244000000D+01 -0.1203631365D-02 + Atom S2 Shell 16 S 9 bf 48 - 48 0.000000000000 0.000000000000 0.794165392297 + 0.3615000000D+04 -0.6417861173D-05 + 0.1183000000D+04 -0.1906784738D-03 + 0.4288000000D+03 -0.1488973130D-02 + 0.1678000000D+03 -0.1015373592D-01 + 0.6947000000D+02 -0.4321086128D-01 + 0.2984000000D+02 -0.1051992395D+00 + 0.1272000000D+02 0.3204684289D-01 + 0.5244000000D+01 0.5225213045D+00 + 0.2219000000D+01 0.5465588535D+00 + Atom S2 Shell 17 S 8 bf 49 - 49 0.000000000000 0.000000000000 0.794165392297 + 0.1183000000D+04 0.4301058736D-05 + 0.1678000000D+03 0.2119665796D-03 + 0.6947000000D+02 0.8527390273D-03 + 0.2984000000D+02 0.4419341710D-02 + 0.1272000000D+02 -0.1086181378D-02 + 0.5244000000D+01 -0.7362011711D-01 + 0.2219000000D+01 -0.3499851706D+00 + 0.3490000000D+00 0.1160022394D+01 + Atom S2 Shell 18 S 1 bf 50 - 50 0.000000000000 0.000000000000 0.794165392297 + 0.7767000000D+00 0.1000000000D+01 + Atom S2 Shell 19 S 1 bf 51 - 51 0.000000000000 0.000000000000 0.794165392297 + 0.1322000000D+00 0.1000000000D+01 + Atom S2 Shell 20 S 1 bf 52 - 52 0.000000000000 0.000000000000 0.794165392297 + 0.4970000000D-01 0.1000000000D+01 + Atom S2 Shell 21 P 6 bf 53 - 55 0.000000000000 0.000000000000 0.794165392297 + 0.5744000000D+03 0.2495012134D-02 + 0.1358000000D+03 0.1985550782D-01 + 0.4319000000D+02 0.9117959218D-01 + 0.1587000000D+02 0.2622309055D+00 + 0.6208000000D+01 0.4468316811D+00 + 0.2483000000D+01 0.3655010168D+00 + Atom S2 Shell 22 P 6 bf 56 - 58 0.000000000000 0.000000000000 0.794165392297 + 0.1358000000D+03 -0.7091748681D-05 + 0.4319000000D+02 -0.1065836619D-02 + 0.1587000000D+02 -0.5910788532D-02 + 0.6208000000D+01 -0.2268816359D-01 + 0.2483000000D+01 -0.1079400613D-01 + 0.3229000000D+00 0.1005933734D+01 + Atom S2 Shell 23 P 1 bf 59 - 61 0.000000000000 0.000000000000 0.794165392297 + 0.8688000000D+00 0.1000000000D+01 + Atom S2 Shell 24 P 1 bf 62 - 64 0.000000000000 0.000000000000 0.794165392297 + 0.1098000000D+00 0.1000000000D+01 + Atom S2 Shell 25 P 1 bf 65 - 67 0.000000000000 0.000000000000 0.794165392297 + 0.3510000000D-01 0.1000000000D+01 + Atom S2 Shell 26 D 1 bf 68 - 72 0.000000000000 0.000000000000 0.794165392297 + 0.2690000000D+00 0.1000000000D+01 + Atom S2 Shell 27 D 1 bf 73 - 77 0.000000000000 0.000000000000 0.794165392297 + 0.8190000000D+00 0.1000000000D+01 + Atom S2 Shell 28 D 1 bf 78 - 82 0.000000000000 0.000000000000 0.794165392297 + 0.1010000000D+00 0.1000000000D+01 + Atom S2 Shell 29 F 1 bf 83 - 89 0.000000000000 0.000000000000 0.794165392297 + 0.5570000000D+00 0.1000000000D+01 + Atom S2 Shell 30 F 1 bf 90 - 96 0.000000000000 0.000000000000 0.794165392297 + 0.2180000000D+00 0.1000000000D+01 + There are 50 symmetry adapted cartesian basis functions of A1 symmetry. + There are 10 symmetry adapted cartesian basis functions of A2 symmetry. + There are 27 symmetry adapted cartesian basis functions of B1 symmetry. + There are 27 symmetry adapted cartesian basis functions of B2 symmetry. + There are 40 symmetry adapted basis functions of A1 symmetry. + There are 10 symmetry adapted basis functions of A2 symmetry. + There are 23 symmetry adapted basis functions of B1 symmetry. + There are 23 symmetry adapted basis functions of B2 symmetry. + 96 basis functions, 186 primitive gaussians, 114 cartesian basis functions + 11 alpha electrons 11 beta electrons + nuclear repulsion energy 32.9677148309 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 00:51:01 2019, MaxMem= 13421772800 cpu: 2.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 96 RedAO= T EigKep= 3.06D-04 NBF= 40 10 23 23 + NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 23 23 + Leave Link 302 at Fri Apr 5 00:51:02 2019, MaxMem= 13421772800 cpu: 5.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 00:51:02 2019, MaxMem= 13421772800 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 3.51D-02 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -434.972233553402 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (SG) + Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) + (DLTA) (DLTA) (SG) (PI) (PI) (SG) (DLTA) (DLTA) + (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) + (PI) (PI) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) + (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PHI) (PHI) + (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) + (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (PHI) (PHI) + (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) + (DLTA) (DLTA) (PHI) (PHI) (DLTA) (DLTA) (PI) (PI) + (SG) (PI) (PI) (SG) (SG) (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Fri Apr 5 00:51:02 2019, MaxMem= 13421772800 cpu: 6.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=13689967. + IVT= 61190 IEndB= 61190 NGot= 13421772800 MDV= 13416149913 + LenX= 13416149913 LenY= 13416136476 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -435.214061646068 + DIIS: error= 4.96D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -435.214061646068 IErMin= 1 ErrMin= 4.96D-02 + ErrMax= 4.96D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-01 BMatP= 2.36D-01 + IDIUse=3 WtCom= 5.04D-01 WtEn= 4.96D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.447 Goal= None Shift= 0.000 + GapD= 0.447 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=4.72D-03 MaxDP=1.07D-01 OVMax= 2.47D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -435.263806619360 Delta-E= -0.049744973293 Rises=F Damp=F + DIIS: error= 3.94D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -435.263806619360 IErMin= 2 ErrMin= 3.94D-02 + ErrMax= 3.94D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-02 BMatP= 2.36D-01 + IDIUse=3 WtCom= 6.06D-01 WtEn= 3.94D-01 + Coeff-Com: 0.331D+00 0.669D+00 + Coeff-En: 0.363D+00 0.637D+00 + Coeff: 0.344D+00 0.656D+00 + Gap= 0.510 Goal= None Shift= 0.000 + RMSDP=2.40D-03 MaxDP=5.04D-02 DE=-4.97D-02 OVMax= 1.29D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -435.346542466537 Delta-E= -0.082735847176 Rises=F Damp=F + DIIS: error= 1.30D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -435.346542466537 IErMin= 3 ErrMin= 1.30D-02 + ErrMax= 1.30D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-03 BMatP= 7.97D-02 + IDIUse=3 WtCom= 8.70D-01 WtEn= 1.30D-01 + Coeff-Com: -0.364D-01 0.157D+00 0.879D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.317D-01 0.137D+00 0.895D+00 + Gap= 0.510 Goal= None Shift= 0.000 + RMSDP=6.51D-04 MaxDP=1.63D-02 DE=-8.27D-02 OVMax= 4.24D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -435.352831792881 Delta-E= -0.006289326344 Rises=F Damp=F + DIIS: error= 2.93D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -435.352831792881 IErMin= 4 ErrMin= 2.93D-03 + ErrMax= 2.93D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-04 BMatP= 4.62D-03 + IDIUse=3 WtCom= 9.71D-01 WtEn= 2.93D-02 + Coeff-Com: 0.602D-02-0.105D+00-0.174D+00 0.127D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.585D-02-0.102D+00-0.169D+00 0.127D+01 + Gap= 0.509 Goal= None Shift= 0.000 + RMSDP=2.09D-04 MaxDP=4.62D-03 DE=-6.29D-03 OVMax= 1.25D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -435.353345739948 Delta-E= -0.000513947068 Rises=F Damp=F + DIIS: error= 7.32D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -435.353345739948 IErMin= 5 ErrMin= 7.32D-04 + ErrMax= 7.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-05 BMatP= 3.24D-04 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.32D-03 + Coeff-Com: 0.370D-03 0.976D-02-0.655D-02-0.355D+00 0.135D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.367D-03 0.969D-02-0.651D-02-0.352D+00 0.135D+01 + Gap= 0.509 Goal= None Shift= 0.000 + RMSDP=7.49D-05 MaxDP=1.66D-03 DE=-5.14D-04 OVMax= 4.15D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -435.353385696637 Delta-E= -0.000039956688 Rises=F Damp=F + DIIS: error= 1.84D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -435.353385696637 IErMin= 6 ErrMin= 1.84D-04 + ErrMax= 1.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.24D-07 BMatP= 1.23D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.84D-03 + Coeff-Com: -0.312D-03 0.794D-02 0.148D-01-0.100D+00-0.240D-01 0.110D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.311D-03 0.793D-02 0.148D-01-0.100D+00-0.240D-01 0.110D+01 + Gap= 0.509 Goal= None Shift= 0.000 + RMSDP=1.54D-05 MaxDP=3.65D-04 DE=-4.00D-05 OVMax= 9.53D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -435.353388402172 Delta-E= -0.000002705535 Rises=F Damp=F + DIIS: error= 5.50D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -435.353388402172 IErMin= 7 ErrMin= 5.50D-05 + ErrMax= 5.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.43D-08 BMatP= 8.24D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.142D-03-0.140D-02 0.134D-02 0.416D-01-0.107D+00-0.290D+00 + Coeff-Com: 0.136D+01 + Coeff: -0.142D-03-0.140D-02 0.134D-02 0.416D-01-0.107D+00-0.290D+00 + Coeff: 0.136D+01 + Gap= 0.509 Goal= None Shift= 0.000 + RMSDP=6.29D-06 MaxDP=1.17D-04 DE=-2.71D-06 OVMax= 3.71D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -435.353388684118 Delta-E= -0.000000281946 Rises=F Damp=F + DIIS: error= 7.62D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -435.353388684118 IErMin= 8 ErrMin= 7.62D-06 + ErrMax= 7.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-09 BMatP= 7.43D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.371D-04-0.226D-03-0.783D-03-0.286D-03 0.119D-01-0.278D-01 + Coeff-Com: -0.795D-01 0.110D+01 + Coeff: 0.371D-04-0.226D-03-0.783D-03-0.286D-03 0.119D-01-0.278D-01 + Coeff: -0.795D-01 0.110D+01 + Gap= 0.509 Goal= None Shift= 0.000 + RMSDP=8.50D-07 MaxDP=2.74D-05 DE=-2.82D-07 OVMax= 5.03D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -435.353388688450 Delta-E= -0.000000004332 Rises=F Damp=F + DIIS: error= 1.72D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -435.353388688450 IErMin= 9 ErrMin= 1.72D-06 + ErrMax= 1.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-11 BMatP= 1.59D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.655D-06 0.509D-04 0.369D-04-0.126D-02 0.210D-02 0.127D-01 + Coeff-Com: -0.411D-01-0.119D+00 0.115D+01 + Coeff: -0.655D-06 0.509D-04 0.369D-04-0.126D-02 0.210D-02 0.127D-01 + Coeff: -0.411D-01-0.119D+00 0.115D+01 + Gap= 0.509 Goal= None Shift= 0.000 + RMSDP=1.65D-07 MaxDP=5.81D-06 DE=-4.33D-09 OVMax= 9.97D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -435.353388688583 Delta-E= -0.000000000133 Rises=F Damp=F + DIIS: error= 1.55D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -435.353388688583 IErMin=10 ErrMin= 1.55D-07 + ErrMax= 1.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.08D-13 BMatP= 5.13D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.136D-06-0.396D-05 0.191D-05 0.216D-03-0.463D-03-0.180D-02 + Coeff-Com: 0.738D-02 0.106D-01-0.202D+00 0.119D+01 + Coeff: 0.136D-06-0.396D-05 0.191D-05 0.216D-03-0.463D-03-0.180D-02 + Coeff: 0.738D-02 0.106D-01-0.202D+00 0.119D+01 + Gap= 0.509 Goal= None Shift= 0.000 + RMSDP=1.74D-08 MaxDP=4.29D-07 DE=-1.33D-10 OVMax= 9.93D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -435.353388688586 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 2.38D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -435.353388688586 IErMin=11 ErrMin= 2.38D-08 + ErrMax= 2.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-14 BMatP= 7.08D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.705D-07 0.408D-06-0.413D-06-0.301D-04 0.741D-04 0.129D-03 + Coeff-Com: -0.788D-03-0.366D-03 0.209D-01-0.256D+00 0.124D+01 + Coeff: -0.705D-07 0.408D-06-0.413D-06-0.301D-04 0.741D-04 0.129D-03 + Coeff: -0.788D-03-0.366D-03 0.209D-01-0.256D+00 0.124D+01 + Gap= 0.509 Goal= None Shift= 0.000 + RMSDP=3.60D-09 MaxDP=1.15D-07 DE=-3.41D-12 OVMax= 1.58D-07 + + SCF Done: E(ROHF) = -435.353388689 A.U. after 11 cycles + NFock= 11 Conv=0.36D-08 -V/T= 2.0002 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 4.352510277022D+02 PE=-1.100644409505D+03 EE= 1.970722782833D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 00:51:05 2019, MaxMem= 13421772800 cpu: 59.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 3.51D-02 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 4.79D-04 + Largest core mixing into a valence orbital is 1.30D-04 + Largest valence mixing into a core orbital is 4.79D-04 + Largest core mixing into a valence orbital is 1.30D-04 + Range of M.O.s used for correlation: 7 96 + NBasis= 96 NAE= 11 NBE= 11 NFC= 6 NFV= 0 + NROrb= 90 NOA= 5 NOB= 5 NVA= 85 NVB= 85 + + **** Warning!!: The largest alpha MO coefficient is 0.24506602D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.24506602D+02 + + Singles contribution to E2= -0.9082873650D-15 + Leave Link 801 at Fri Apr 5 00:51:06 2019, MaxMem= 13421772800 cpu: 16.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 5 LenV= 13421331411 + LASXX= 444816 LTotXX= 444816 LenRXX= 444816 + LTotAB= 465051 MaxLAS= 2949750 LenRXY= 2949750 + NonZer= 3083400 LenScr= 5242880 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 8637446 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 5 LenV= 13421331411 + LASXX= 444816 LTotXX= 444816 LenRXX= 2949750 + LTotAB= 413759 MaxLAS= 2949750 LenRXY= 413759 + NonZer= 3083400 LenScr= 5242880 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 8606389 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1893521582D-01 E2= -0.3779819766D-01 + alpha-beta T2 = 0.1063436874D+00 E2= -0.2325950962D+00 + beta-beta T2 = 0.1893521582D-01 E2= -0.3779819766D-01 + ANorm= 0.1069679447D+01 + E2 = -0.3081914915D+00 EUMP2 = -0.43566158018011D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.43535338869D+03 E(PMP2)= -0.43566158018D+03 + Leave Link 804 at Fri Apr 5 00:51:10 2019, MaxMem= 13421772800 cpu: 85.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=13630267. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + MP4(R+Q)= 0.24018801D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.1518603D-01 conv= 1.00D-05. + RLE energy= -0.2963431633 + E3= -0.11696755D-01 EROMP3= -0.43567327694D+03 + E4(SDQ)= -0.53417097D-02 ROMP4(SDQ)= -0.43567861865D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.29586945 E(Corr)= -435.64925813 + NORM(A)= 0.10634269D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 4.2186270D-01 conv= 1.00D-05. + RLE energy= -0.3003329407 + DE(Corr)= -0.30735543 E(CORR)= -435.66074412 Delta=-1.15D-02 + NORM(A)= 0.10651239D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.8775178D-01 conv= 1.00D-05. + RLE energy= -0.3109613140 + DE(Corr)= -0.31234488 E(CORR)= -435.66573357 Delta=-4.99D-03 + NORM(A)= 0.10714617D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.9984054D-01 conv= 1.00D-05. + RLE energy= -0.3208425143 + DE(Corr)= -0.31530523 E(CORR)= -435.66869392 Delta=-2.96D-03 + NORM(A)= 0.10816677D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.7207581D-02 conv= 1.00D-05. + RLE energy= -0.3237962996 + DE(Corr)= -0.32183831 E(CORR)= -435.67522700 Delta=-6.53D-03 + NORM(A)= 0.10856749D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.3387462D-02 conv= 1.00D-05. + RLE energy= -0.3232541473 + DE(Corr)= -0.32357012 E(CORR)= -435.67695881 Delta=-1.73D-03 + NORM(A)= 0.10852754D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.1082763D-03 conv= 1.00D-05. + RLE energy= -0.3232248330 + DE(Corr)= -0.32320889 E(CORR)= -435.67659758 Delta= 3.61D-04 + NORM(A)= 0.10853345D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 9.3702737D-04 conv= 1.00D-05. + RLE energy= -0.3232302884 + DE(Corr)= -0.32323474 E(CORR)= -435.67662343 Delta=-2.59D-05 + NORM(A)= 0.10853352D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.7734910D-04 conv= 1.00D-05. + RLE energy= -0.3232286780 + DE(Corr)= -0.32322692 E(CORR)= -435.67661561 Delta= 7.82D-06 + NORM(A)= 0.10853348D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 9.6843638D-05 conv= 1.00D-05. + RLE energy= -0.3232281373 + DE(Corr)= -0.32322809 E(CORR)= -435.67661677 Delta=-1.16D-06 + NORM(A)= 0.10853341D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.4605793D-05 conv= 1.00D-05. + RLE energy= -0.3232284071 + DE(Corr)= -0.32322801 E(CORR)= -435.67661670 Delta= 7.26D-08 + NORM(A)= 0.10853350D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.1342575D-05 conv= 1.00D-05. + RLE energy= -0.3232283585 + DE(Corr)= -0.32322832 E(CORR)= -435.67661701 Delta=-3.11D-07 + NORM(A)= 0.10853351D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 4.8693329D-06 conv= 1.00D-05. + RLE energy= -0.3232283819 + DE(Corr)= -0.32322835 E(CORR)= -435.67661704 Delta=-2.89D-08 + NORM(A)= 0.10853353D+01 + CI/CC converged in 13 iterations to DelEn=-2.89D-08 Conv= 1.00D-07 ErrA1= 4.87D-06 Conv= 1.00D-05 + Largest amplitude= 7.35D-02 + Time for triples= 57619.63 seconds. + T4(CCSD)= -0.23688444D-01 + T5(CCSD)= 0.16887166D-02 + CCSD(T)= -0.43569861677D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 01:34:08 2019, MaxMem= 13421772800 cpu: 59235.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) + (PI) + Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) + (DLTA) (DLTA) (SG) (PI) (PI) (SG) (DLTA) (DLTA) + (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (PI) (PI) (PHI) (PHI) (DLTA) (DLTA) + (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PHI) (PHI) + (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) + (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (PHI) (PHI) + (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) + (DLTA) (DLTA) (PHI) (PHI) (DLTA) (DLTA) (PI) (PI) + (SG) (PI) (PI) (SG) (SG) (SG) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -92.00249 -11.35919 -9.00886 -6.68888 -6.68791 + Alpha occ. eigenvalues -- -6.68791 -1.09983 -0.69332 -0.47142 -0.46230 + Alpha occ. eigenvalues -- -0.46230 + Alpha virt. eigenvalues -- 0.04632 0.04632 0.05313 0.09165 0.09165 + Alpha virt. eigenvalues -- 0.09800 0.10685 0.13314 0.13314 0.20829 + Alpha virt. eigenvalues -- 0.24415 0.24415 0.26182 0.35323 0.35323 + Alpha virt. eigenvalues -- 0.35632 0.37655 0.37655 0.40568 0.40568 + Alpha virt. eigenvalues -- 0.46012 0.52169 0.52169 0.58740 0.64441 + Alpha virt. eigenvalues -- 0.69797 0.69797 0.69963 0.69963 0.76410 + Alpha virt. eigenvalues -- 0.77023 0.77023 0.82473 0.82473 0.90488 + Alpha virt. eigenvalues -- 0.90488 0.98001 1.06591 1.06591 1.13408 + Alpha virt. eigenvalues -- 1.13408 1.14995 1.16361 1.16361 1.32967 + Alpha virt. eigenvalues -- 1.32967 1.41391 1.44462 1.44462 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0.555773 + 2 S 0.555773 15.139599 + Atomic-Atomic Spin Densities. + 1 2 + 1 C 0.000000 0.000000 + 2 S 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C -0.304629 0.000000 + 2 S 0.304629 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C -0.304629 0.000000 + 2 S 0.304629 0.000000 + Electronic spatial extent (au): = 79.9408 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 1.5621 Tot= 1.5621 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -18.7012 YY= -18.7012 ZZ= -20.3532 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.5507 YY= 0.5507 ZZ= -1.1013 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 12.6693 XYY= 0.0000 + XXY= 0.0000 XXZ= 1.7339 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 1.7339 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -24.3541 YYYY= -24.3541 ZZZZ= -96.4866 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -8.1180 XXZZ= -17.6945 YYZZ= -17.6945 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 3.296771483090D+01 E-N=-1.100644409096D+03 KE= 4.352510277022D+02 + Symmetry A1 KE= 3.588872854462D+02 + Symmetry A2 KE= 3.265668629773D-51 + Symmetry B1 KE= 3.818187112798D+01 + Symmetry B2 KE= 3.818187112798D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -92.002490 121.177912 + 2 O -11.359195 16.041988 + 3 O -9.008858 18.706092 + 4 O -6.688883 17.580122 + 5 O -6.687907 17.588196 + 6 O -6.687907 17.588196 + 7 O -1.099828 2.174816 + 8 O -0.693325 2.144588 + 9 O -0.471418 1.618125 + 10 O -0.462301 1.502740 + 11 O -0.462301 1.502740 + 12 V 0.046316 0.892702 + 13 V 0.046316 0.892702 + 14 V 0.053132 0.124064 + 15 V 0.091649 0.187550 + 16 V 0.091649 0.187550 + 17 V 0.098000 0.224220 + 18 V 0.106847 0.186280 + 19 V 0.133140 0.468141 + 20 V 0.133140 0.468141 + 21 V 0.208291 0.517941 + 22 V 0.244147 0.369871 + 23 V 0.244147 0.369871 + 24 V 0.261820 0.740049 + 25 V 0.353233 0.499672 + 26 V 0.353233 0.499672 + 27 V 0.356323 0.502427 + 28 V 0.376553 0.411596 + 29 V 0.376553 0.411596 + 30 V 0.405678 0.656091 + 31 V 0.405678 0.656091 + 32 V 0.460116 1.218432 + 33 V 0.521695 1.188312 + 34 V 0.521695 1.188312 + 35 V 0.587405 1.207086 + 36 V 0.644411 1.574045 + 37 V 0.697973 1.178976 + 38 V 0.697973 1.178976 + 39 V 0.699635 1.236607 + 40 V 0.699635 1.236607 + 41 V 0.764097 1.544407 + 42 V 0.770234 1.548501 + 43 V 0.770234 1.548501 + 44 V 0.824733 0.923482 + 45 V 0.824733 0.923482 + 46 V 0.904879 1.081490 + 47 V 0.904879 1.081490 + 48 V 0.980005 1.824010 + 49 V 1.065908 1.268437 + 50 V 1.065908 1.268437 + 51 V 1.134076 1.330421 + 52 V 1.134076 1.330421 + 53 V 1.149946 2.227869 + 54 V 1.163609 1.234483 + 55 V 1.163609 1.234483 + 56 V 1.329666 1.573032 + 57 V 1.329666 1.573032 + 58 V 1.413911 1.990716 + 59 V 1.444624 1.614703 + 60 V 1.444624 1.614703 + 61 V 1.596723 2.786886 + 62 V 1.662201 2.341285 + 63 V 1.662201 2.341285 + 64 V 1.722926 3.588676 + 65 V 2.013419 3.398669 + 66 V 2.013419 3.398669 + 67 V 2.057492 3.386834 + 68 V 2.057492 3.386834 + 69 V 2.156648 4.476916 + 70 V 2.292936 6.447842 + 71 V 2.292936 6.447842 + 72 V 2.319147 2.973643 + 73 V 2.319147 2.973643 + 74 V 2.351967 3.025998 + 75 V 2.351967 3.025998 + 76 V 2.435884 4.441158 + 77 V 2.435884 4.441158 + 78 V 2.444397 4.272328 + 79 V 3.002726 5.756859 + 80 V 3.037298 5.534882 + 81 V 3.037298 5.534882 + 82 V 3.369037 7.241234 + 83 V 3.456208 4.614923 + 84 V 3.456208 4.614923 + 85 V 3.461132 3.981751 + 86 V 3.461132 3.981751 + 87 V 3.638237 4.225049 + 88 V 3.638237 4.225049 + 89 V 3.768058 5.058195 + 90 V 3.768058 5.058195 + 91 V 3.871102 5.730469 + 92 V 3.935076 4.749968 + 93 V 3.935076 4.749968 + 94 V 4.250000 6.889970 + 95 V 5.810239 13.315947 + 96 V 8.717259 21.994125 + Total kinetic energy from orbitals= 4.352510277022D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 S(33) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 S(33) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 01:34:09 2019, MaxMem= 13421772800 cpu: 9.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\C1S1\LOOS\05-Apr-2019 + \0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\C\S,1,1.5409321 + 6\\Version=ES64L-G09RevD.01\State=1-SG\HF=-435.3533887\MP2=-435.661580 + 2\MP3=-435.6732769\PUHF=-435.3533887\PMP2-0=-435.6615802\MP4SDQ=-435.6 + 786186\CCSD=-435.676617\CCSD(T)=-435.6986168\RMSD=3.598e-09\PG=C*V [C* + (C1S1)]\\@ + + + HAPPINESS IS NOT HAVING WHAT YOU WANT -- + HAPPINESS IS WANTING WHAT YOU HAVE! + + -- FROM MRS. SEVERN'S DESK + Job cpu time: 0 days 16 hours 30 minutes 36.5 seconds. + File lengths (MBytes): RWF= 168 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 01:34:09 2019. diff --git a/G09/Large_core/Molecules/avtz/Cl2.out b/G09/Large_core/Molecules/avtz/Cl2.out new file mode 100644 index 0000000..c9e1e61 --- /dev/null +++ b/G09/Large_core/Molecules/avtz/Cl2.out @@ -0,0 +1,6303 @@ + Entering Gaussian System, Link 0=g09 + Input=Cl2.inp + Output=Cl2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-122423.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 122424. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 01:34:10 2019, MaxMem= 13421772800 cpu: 3.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Cl + Cl 1 R + Variables: + R 2.01648 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 35 35 + AtmWgt= 34.9688527 34.9688527 + NucSpn= 3 3 + AtZEff= 0.0000000 0.0000000 + NQMom= -8.1650000 -8.1650000 + NMagM= 0.8218740 0.8218740 + AtZNuc= 17.0000000 17.0000000 + Leave Link 101 at Fri Apr 5 01:34:10 2019, MaxMem= 13421772800 cpu: 1.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 17 0 0.000000 0.000000 0.000000 + 2 17 0 0.000000 0.000000 2.016482 + --------------------------------------------------------------------- + Stoichiometry Cl2 + Framework group D*H[C*(Cl.Cl)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 17 0 0.000000 0.000000 1.008241 + 2 17 0 0.000000 0.000000 -1.008241 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 7.1084842 7.1084842 + Leave Link 202 at Fri Apr 5 01:34:10 2019, MaxMem= 13421772800 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 26 primitive shells out of 128 were deleted. + AO basis set (Overlap normalization): + Atom Cl1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 1.905299592714 + 0.4561000000D+06 0.4932294768D-04 + 0.6833000000D+05 0.3832079673D-03 + 0.1555000000D+05 0.2009478156D-02 + 0.4405000000D+04 0.8389501239D-02 + 0.1439000000D+04 0.2948439505D-01 + 0.5204000000D+03 0.8787599479D-01 + 0.2031000000D+03 0.2115897588D+00 + 0.8396000000D+02 0.3656115543D+00 + 0.3620000000D+02 0.3412463497D+00 + 0.1583000000D+02 0.1021625703D+00 + 0.6334000000D+01 0.2142499488D-02 + Atom Cl1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 1.905299592714 + 0.4405000000D+04 -0.2217479249D-05 + 0.1439000000D+04 -0.1711897081D-03 + 0.5204000000D+03 -0.1279228461D-02 + 0.2031000000D+03 -0.9329562653D-02 + 0.8396000000D+02 -0.3989100624D-01 + 0.3620000000D+02 -0.1055360847D+00 + 0.1583000000D+02 0.9362024461D-02 + 0.6334000000D+01 0.5105111402D+00 + 0.2694000000D+01 0.5731507365D+00 + Atom Cl1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 1.905299592714 + 0.1439000000D+04 0.4039492452D-05 + 0.2031000000D+03 0.2124817652D-03 + 0.8396000000D+02 0.8594844525D-03 + 0.3620000000D+02 0.4632481592D-02 + 0.1583000000D+02 0.4473434898D-03 + 0.6334000000D+01 -0.7384382448D-01 + 0.2694000000D+01 -0.3622719942D+00 + 0.4313000000D+00 0.1166203372D+01 + Atom Cl1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.905299592714 + 0.9768000000D+00 0.1000000000D+01 + Atom Cl1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.905299592714 + 0.1625000000D+00 0.1000000000D+01 + Atom Cl1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 1.905299592714 + 0.5910000000D-01 0.1000000000D+01 + Atom Cl1 Shell 7 P 6 bf 7 - 9 0.000000000000 0.000000000000 1.905299592714 + 0.6633000000D+03 0.2472064025D-02 + 0.1568000000D+03 0.1975502338D-01 + 0.4998000000D+02 0.9099173548D-01 + 0.1842000000D+02 0.2631878341D+00 + 0.7240000000D+01 0.4490780732D+00 + 0.2922000000D+01 0.3601830723D+00 + Atom Cl1 Shell 8 P 6 bf 10 - 12 0.000000000000 0.000000000000 1.905299592714 + 0.1568000000D+03 0.3034278089D-04 + 0.4998000000D+02 -0.1224758259D-02 + 0.1842000000D+02 -0.6014297716D-02 + 0.7240000000D+01 -0.2764013227D-01 + 0.2922000000D+01 0.4351056122D-03 + 0.3818000000D+00 0.1003072725D+01 + Atom Cl1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 1.905299592714 + 0.1022000000D+01 0.1000000000D+01 + Atom Cl1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 1.905299592714 + 0.1301000000D+00 0.1000000000D+01 + Atom Cl1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 1.905299592714 + 0.4190000000D-01 0.1000000000D+01 + Atom Cl1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 1.905299592714 + 0.1046000000D+01 0.1000000000D+01 + Atom Cl1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 1.905299592714 + 0.3440000000D+00 0.1000000000D+01 + Atom Cl1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 1.905299592714 + 0.1350000000D+00 0.1000000000D+01 + Atom Cl1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 1.905299592714 + 0.7060000000D+00 0.1000000000D+01 + Atom Cl1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 1.905299592714 + 0.3120000000D+00 0.1000000000D+01 + Atom Cl2 Shell 17 S 11 bf 51 - 51 0.000000000000 0.000000000000 -1.905299592714 + 0.4561000000D+06 0.4932294768D-04 + 0.6833000000D+05 0.3832079673D-03 + 0.1555000000D+05 0.2009478156D-02 + 0.4405000000D+04 0.8389501239D-02 + 0.1439000000D+04 0.2948439505D-01 + 0.5204000000D+03 0.8787599479D-01 + 0.2031000000D+03 0.2115897588D+00 + 0.8396000000D+02 0.3656115543D+00 + 0.3620000000D+02 0.3412463497D+00 + 0.1583000000D+02 0.1021625703D+00 + 0.6334000000D+01 0.2142499488D-02 + Atom Cl2 Shell 18 S 9 bf 52 - 52 0.000000000000 0.000000000000 -1.905299592714 + 0.4405000000D+04 -0.2217479249D-05 + 0.1439000000D+04 -0.1711897081D-03 + 0.5204000000D+03 -0.1279228461D-02 + 0.2031000000D+03 -0.9329562653D-02 + 0.8396000000D+02 -0.3989100624D-01 + 0.3620000000D+02 -0.1055360847D+00 + 0.1583000000D+02 0.9362024461D-02 + 0.6334000000D+01 0.5105111402D+00 + 0.2694000000D+01 0.5731507365D+00 + Atom Cl2 Shell 19 S 8 bf 53 - 53 0.000000000000 0.000000000000 -1.905299592714 + 0.1439000000D+04 0.4039492452D-05 + 0.2031000000D+03 0.2124817652D-03 + 0.8396000000D+02 0.8594844525D-03 + 0.3620000000D+02 0.4632481592D-02 + 0.1583000000D+02 0.4473434898D-03 + 0.6334000000D+01 -0.7384382448D-01 + 0.2694000000D+01 -0.3622719942D+00 + 0.4313000000D+00 0.1166203372D+01 + Atom Cl2 Shell 20 S 1 bf 54 - 54 0.000000000000 0.000000000000 -1.905299592714 + 0.9768000000D+00 0.1000000000D+01 + Atom Cl2 Shell 21 S 1 bf 55 - 55 0.000000000000 0.000000000000 -1.905299592714 + 0.1625000000D+00 0.1000000000D+01 + Atom Cl2 Shell 22 S 1 bf 56 - 56 0.000000000000 0.000000000000 -1.905299592714 + 0.5910000000D-01 0.1000000000D+01 + Atom Cl2 Shell 23 P 6 bf 57 - 59 0.000000000000 0.000000000000 -1.905299592714 + 0.6633000000D+03 0.2472064025D-02 + 0.1568000000D+03 0.1975502338D-01 + 0.4998000000D+02 0.9099173548D-01 + 0.1842000000D+02 0.2631878341D+00 + 0.7240000000D+01 0.4490780732D+00 + 0.2922000000D+01 0.3601830723D+00 + Atom Cl2 Shell 24 P 6 bf 60 - 62 0.000000000000 0.000000000000 -1.905299592714 + 0.1568000000D+03 0.3034278089D-04 + 0.4998000000D+02 -0.1224758259D-02 + 0.1842000000D+02 -0.6014297716D-02 + 0.7240000000D+01 -0.2764013227D-01 + 0.2922000000D+01 0.4351056122D-03 + 0.3818000000D+00 0.1003072725D+01 + Atom Cl2 Shell 25 P 1 bf 63 - 65 0.000000000000 0.000000000000 -1.905299592714 + 0.1022000000D+01 0.1000000000D+01 + Atom Cl2 Shell 26 P 1 bf 66 - 68 0.000000000000 0.000000000000 -1.905299592714 + 0.1301000000D+00 0.1000000000D+01 + Atom Cl2 Shell 27 P 1 bf 69 - 71 0.000000000000 0.000000000000 -1.905299592714 + 0.4190000000D-01 0.1000000000D+01 + Atom Cl2 Shell 28 D 1 bf 72 - 76 0.000000000000 0.000000000000 -1.905299592714 + 0.1046000000D+01 0.1000000000D+01 + Atom Cl2 Shell 29 D 1 bf 77 - 81 0.000000000000 0.000000000000 -1.905299592714 + 0.3440000000D+00 0.1000000000D+01 + Atom Cl2 Shell 30 D 1 bf 82 - 86 0.000000000000 0.000000000000 -1.905299592714 + 0.1350000000D+00 0.1000000000D+01 + Atom Cl2 Shell 31 F 1 bf 87 - 93 0.000000000000 0.000000000000 -1.905299592714 + 0.7060000000D+00 0.1000000000D+01 + Atom Cl2 Shell 32 F 1 bf 94 - 100 0.000000000000 0.000000000000 -1.905299592714 + 0.3120000000D+00 0.1000000000D+01 + There are 26 symmetry adapted cartesian basis functions of AG symmetry. + There are 5 symmetry adapted cartesian basis functions of B1G symmetry. + There are 14 symmetry adapted cartesian basis functions of B2G symmetry. + There are 14 symmetry adapted cartesian basis functions of B3G symmetry. + There are 5 symmetry adapted cartesian basis functions of AU symmetry. + There are 26 symmetry adapted cartesian basis functions of B1U symmetry. + There are 14 symmetry adapted cartesian basis functions of B2U symmetry. + There are 14 symmetry adapted cartesian basis functions of B3U symmetry. + There are 21 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of B1G symmetry. + There are 12 symmetry adapted basis functions of B2G symmetry. + There are 12 symmetry adapted basis functions of B3G symmetry. + There are 5 symmetry adapted basis functions of AU symmetry. + There are 21 symmetry adapted basis functions of B1U symmetry. + There are 12 symmetry adapted basis functions of B2U symmetry. + There are 12 symmetry adapted basis functions of B3U symmetry. + 100 basis functions, 228 primitive gaussians, 118 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 75.8410911085 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 01:34:10 2019, MaxMem= 13421772800 cpu: 2.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 100 RedAO= T EigKep= 6.94D-04 NBF= 21 5 12 12 5 21 12 12 + NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 21 5 12 12 5 21 12 12 + Leave Link 302 at Fri Apr 5 01:34:11 2019, MaxMem= 13421772800 cpu: 5.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 01:34:11 2019, MaxMem= 13421772800 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 4.19D-02 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -918.107970441638 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) + (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) + Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) + (DLTG) (DLTG) (SGU) (PIU) (PIU) (DLTU) (DLTU) + (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (PIG) (PIG) + (SGU) (SGG) (PIU) (PIU) (SGG) (DLTG) (DLTG) (SGG) + (DLTU) (DLTU) (PIG) (PIG) (SGU) (DLTG) (DLTG) + (PHIU) (PHIU) (PHIG) (PHIG) (PIU) (PIU) (SGU) + (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) + (SGU) (PIU) (PIU) (DLTU) (DLTU) (PIG) (PIG) (PIU) + (PIU) (SGG) (SGG) (PIG) (PIG) (?A) (?A) (SGG) + (?A) (?A) (DLTG) (DLTG) (PHIG) (PHIG) (DLTU) (DLTU) + (SGU) (PIG) (PIG) (SGU) (SGG) (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Fri Apr 5 01:34:11 2019, MaxMem= 13421772800 cpu: 7.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=14853162. + IVT= 64350 IEndB= 64350 NGot= 13421772800 MDV= 13418419357 + LenX= 13418419357 LenY= 13418404992 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -918.947757085144 + DIIS: error= 5.91D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -918.947757085144 IErMin= 1 ErrMin= 5.91D-02 + ErrMax= 5.91D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-01 BMatP= 2.68D-01 + IDIUse=3 WtCom= 4.09D-01 WtEn= 5.91D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.462 Goal= None Shift= 0.000 + GapD= 0.462 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=2.69D-03 MaxDP=6.97D-02 OVMax= 5.37D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -918.997067185637 Delta-E= -0.049310100493 Rises=F Damp=F + DIIS: error= 6.10D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -918.997067185637 IErMin= 2 ErrMin= 6.10D-03 + ErrMax= 6.10D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-03 BMatP= 2.68D-01 + IDIUse=3 WtCom= 9.39D-01 WtEn= 6.10D-02 + Coeff-Com: 0.272D-01 0.973D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.256D-01 0.974D+00 + Gap= 0.464 Goal= None Shift= 0.000 + RMSDP=4.39D-04 MaxDP=6.19D-03 DE=-4.93D-02 OVMax= 1.71D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -918.999289243448 Delta-E= -0.002222057811 Rises=F Damp=F + DIIS: error= 3.70D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -918.999289243448 IErMin= 3 ErrMin= 3.70D-03 + ErrMax= 3.70D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-04 BMatP= 3.07D-03 + IDIUse=3 WtCom= 9.63D-01 WtEn= 3.70D-02 + Coeff-Com: -0.910D-02 0.193D+00 0.816D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.877D-02 0.186D+00 0.823D+00 + Gap= 0.465 Goal= None Shift= 0.000 + RMSDP=1.16D-04 MaxDP=1.89D-03 DE=-2.22D-03 OVMax= 7.22D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -918.999600422854 Delta-E= -0.000311179406 Rises=F Damp=F + DIIS: error= 5.07D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -918.999600422854 IErMin= 4 ErrMin= 5.07D-04 + ErrMax= 5.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-05 BMatP= 3.37D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.07D-03 + Coeff-Com: -0.119D-02-0.493D-01-0.414D-02 0.105D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.118D-02-0.491D-01-0.412D-02 0.105D+01 + Gap= 0.465 Goal= None Shift= 0.000 + RMSDP=3.32D-05 MaxDP=6.86D-04 DE=-3.11D-04 OVMax= 1.37D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -918.999618981455 Delta-E= -0.000018558601 Rises=F Damp=F + DIIS: error= 2.10D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -918.999618981455 IErMin= 5 ErrMin= 2.10D-04 + ErrMax= 2.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-07 BMatP= 1.11D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.10D-03 + Coeff-Com: 0.841D-03-0.465D-02-0.485D-01-0.115D+00 0.117D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.839D-03-0.464D-02-0.484D-01-0.115D+00 0.117D+01 + Gap= 0.465 Goal= None Shift= 0.000 + RMSDP=8.08D-06 MaxDP=1.48D-04 DE=-1.86D-05 OVMax= 6.57D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -918.999619981467 Delta-E= -0.000001000012 Rises=F Damp=F + DIIS: error= 2.18D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -918.999619981467 IErMin= 6 ErrMin= 2.18D-05 + ErrMax= 2.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-08 BMatP= 5.05D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.310D-04 0.281D-02 0.325D-02-0.348D-01-0.265D-01 0.106D+01 + Coeff: -0.310D-04 0.281D-02 0.325D-02-0.348D-01-0.265D-01 0.106D+01 + Gap= 0.465 Goal= None Shift= 0.000 + RMSDP=1.33D-06 MaxDP=3.09D-05 DE=-1.00D-06 OVMax= 7.88D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -918.999620001657 Delta-E= -0.000000020189 Rises=F Damp=F + DIIS: error= 4.26D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -918.999620001657 IErMin= 7 ErrMin= 4.26D-06 + ErrMax= 4.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-10 BMatP= 1.17D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.115D-04-0.591D-03 0.533D-03 0.989D-02-0.217D-01-0.282D+00 + Coeff-Com: 0.129D+01 + Coeff: -0.115D-04-0.591D-03 0.533D-03 0.989D-02-0.217D-01-0.282D+00 + Coeff: 0.129D+01 + Gap= 0.465 Goal= None Shift= 0.000 + RMSDP=3.45D-07 MaxDP=5.34D-06 DE=-2.02D-08 OVMax= 2.01D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -918.999620002779 Delta-E= -0.000000001122 Rises=F Damp=F + DIIS: error= 4.38D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -918.999620002779 IErMin= 8 ErrMin= 4.38D-07 + ErrMax= 4.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-12 BMatP= 4.12D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.219D-05 0.858D-04-0.131D-03-0.155D-02 0.460D-02 0.444D-01 + Coeff-Com: -0.272D+00 0.122D+01 + Coeff: 0.219D-05 0.858D-04-0.131D-03-0.155D-02 0.460D-02 0.444D-01 + Coeff: -0.272D+00 0.122D+01 + Gap= 0.465 Goal= None Shift= 0.000 + RMSDP=4.50D-08 MaxDP=7.71D-07 DE=-1.12D-09 OVMax= 1.66D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -918.999620002790 Delta-E= -0.000000000011 Rises=F Damp=F + DIIS: error= 6.09D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -918.999620002790 IErMin= 9 ErrMin= 6.09D-08 + ErrMax= 6.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.25D-14 BMatP= 3.90D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.539D-06-0.194D-04 0.353D-04 0.348D-03-0.116D-02-0.936D-02 + Coeff-Com: 0.639D-01-0.379D+00 0.133D+01 + Coeff: -0.539D-06-0.194D-04 0.353D-04 0.348D-03-0.116D-02-0.936D-02 + Coeff: 0.639D-01-0.379D+00 0.133D+01 + Gap= 0.465 Goal= None Shift= 0.000 + RMSDP=4.82D-09 MaxDP=8.60D-08 DE=-1.14D-11 OVMax= 2.61D-07 + + SCF Done: E(ROHF) = -918.999620003 A.U. after 9 cycles + NFock= 9 Conv=0.48D-08 -V/T= 2.0001 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 9.188712213171D+02 PE=-2.339700833742D+03 EE= 4.259889013135D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 01:34:13 2019, MaxMem= 13421772800 cpu: 48.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 4.19D-02 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 4.10D-04 + Largest core mixing into a valence orbital is 1.82D-04 + Largest valence mixing into a core orbital is 4.10D-04 + Largest core mixing into a valence orbital is 1.82D-04 + Range of M.O.s used for correlation: 11 100 + NBasis= 100 NAE= 17 NBE= 17 NFC= 10 NFV= 0 + NROrb= 90 NOA= 7 NOB= 7 NVA= 83 NVB= 83 + + **** Warning!!: The largest alpha MO coefficient is 0.11619270D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.11619270D+02 + + Singles contribution to E2= -0.1088203871D-14 + Leave Link 801 at Fri Apr 5 01:34:14 2019, MaxMem= 13421772800 cpu: 15.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 13421314849 + LASXX= 305061 LTotXX= 305061 LenRXX= 624239 + LTotAB= 319178 MaxLAS= 2416050 LenRXY= 0 + NonZer= 929300 LenScr= 1966080 LnRSAI= 2416050 + LnScr1= 4325376 LExtra= 0 Total= 9331745 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 13421314849 + LASXX= 305061 LTotXX= 305061 LenRXX= 576392 + LTotAB= 271331 MaxLAS= 2416050 LenRXY= 0 + NonZer= 881453 LenScr= 1966080 LnRSAI= 2416050 + LnScr1= 4325376 LExtra= 0 Total= 9283898 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1875843956D-01 E2= -0.4752319816D-01 + alpha-beta T2 = 0.1060051349D+00 E2= -0.2922925317D+00 + beta-beta T2 = 0.1875843956D-01 E2= -0.4752319816D-01 + ANorm= 0.1069355887D+01 + E2 = -0.3873389280D+00 EUMP2 = -0.91938695893083D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.91899962000D+03 E(PMP2)= -0.91938695893D+03 + Leave Link 804 at Fri Apr 5 01:34:16 2019, MaxMem= 13421772800 cpu: 36.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 10 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=14711009. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.45907233D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.2789435D-01 conv= 1.00D-05. + RLE energy= -0.3752354762 + E3= -0.33413377D-01 EROMP3= -0.91942037231D+03 + E4(SDQ)= 0.91405832D-03 ROMP4(SDQ)= -0.91941945825D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.37484507 E(Corr)= -919.37446507 + NORM(A)= 0.10643157D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.6814267D-01 conv= 1.00D-05. + RLE energy= -0.3899077760 + DE(Corr)= -0.40796413 E(CORR)= -919.40758413 Delta=-3.31D-02 + NORM(A)= 0.10694681D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.0502502D-01 conv= 1.00D-05. + RLE energy= -0.3992650996 + DE(Corr)= -0.41182601 E(CORR)= -919.41144601 Delta=-3.86D-03 + NORM(A)= 0.10736111D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.1937249D-01 conv= 1.00D-05. + RLE energy= -0.4178417671 + DE(Corr)= -0.41380010 E(CORR)= -919.41342010 Delta=-1.97D-03 + NORM(A)= 0.10828098D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.5004356D-02 conv= 1.00D-05. + RLE energy= -0.4186123778 + DE(Corr)= -0.41870794 E(CORR)= -919.41832794 Delta=-4.91D-03 + NORM(A)= 0.10833654D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.1298665D-03 conv= 1.00D-05. + RLE energy= -0.4190074477 + DE(Corr)= -0.41890328 E(CORR)= -919.41852329 Delta=-1.95D-04 + NORM(A)= 0.10836034D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 9.4418144D-04 conv= 1.00D-05. + RLE energy= -0.4190028084 + DE(Corr)= -0.41900372 E(CORR)= -919.41862373 Delta=-1.00D-04 + NORM(A)= 0.10836082D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.9382860D-04 conv= 1.00D-05. + RLE energy= -0.4190048744 + DE(Corr)= -0.41900508 E(CORR)= -919.41862509 Delta=-1.36D-06 + NORM(A)= 0.10836081D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.3400072D-04 conv= 1.00D-05. + RLE energy= -0.4190039446 + DE(Corr)= -0.41900418 E(CORR)= -919.41862418 Delta= 9.07D-07 + NORM(A)= 0.10836078D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.2711500D-05 conv= 1.00D-05. + RLE energy= -0.4190044959 + DE(Corr)= -0.41900451 E(CORR)= -919.41862451 Delta=-3.34D-07 + NORM(A)= 0.10836079D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.7600805D-05 conv= 1.00D-05. + RLE energy= -0.4190045399 + DE(Corr)= -0.41900450 E(CORR)= -919.41862450 Delta= 1.40D-08 + NORM(A)= 0.10836080D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.5456911D-06 conv= 1.00D-05. + RLE energy= -0.4190045887 + DE(Corr)= -0.41900458 E(CORR)= -919.41862458 Delta=-7.93D-08 + NORM(A)= 0.10836080D+01 + CI/CC converged in 12 iterations to DelEn=-7.93D-08 Conv= 1.00D-07 ErrA1= 4.55D-06 Conv= 1.00D-05 + Largest amplitude= 7.23D-02 + Time for triples= 177515.77 seconds. + T4(CCSD)= -0.19324128D-01 + T5(CCSD)= 0.21120082D-03 + CCSD(T)= -0.91943773751D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 03:44:50 2019, MaxMem= 13421772800 cpu: 179936.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) + (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) + Virtual (SGU) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) + (SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (DLTU) (DLTU) + (SGU) (PIG) (PIG) (PIU) (PIU) (SGU) (PIG) (PIG) + (SGG) (PIU) (PIU) (SGG) (DLTG) (DLTG) (SGG) (DLTU) + (DLTU) (PIG) (PIG) (DLTG) (DLTG) (PHIU) (PHIU) + (SGU) (PHIG) (PHIG) (PIU) (PIU) (SGU) (DLTU) (DLTU) + (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) + (PIU) (DLTU) (DLTU) (PIG) (PIG) (PIU) (PIU) (SGG) + (SGG) (PIG) (PIG) (SGG) (PIU) (PIU) (DLTG) (DLTG) + (PHIU) (PHIU) (PHIG) (PHIG) (DLTU) (DLTU) (SGU) + (PIG) (PIG) (SGU) (SGG) (SGU) + The electronic state is 1-SGG. + Alpha occ. eigenvalues -- -104.90228-104.90228 -10.62263 -10.62248 -8.08963 + Alpha occ. eigenvalues -- -8.08942 -8.08652 -8.08652 -8.08651 -8.08651 + Alpha occ. eigenvalues -- -1.21182 -1.01860 -0.59266 -0.56681 -0.56681 + Alpha occ. eigenvalues -- -0.44722 -0.44722 + Alpha virt. eigenvalues -- 0.01796 0.09732 0.10789 0.11147 0.11147 + Alpha virt. eigenvalues -- 0.13905 0.13905 0.14035 0.25248 0.29507 + Alpha virt. eigenvalues -- 0.29507 0.33344 0.33344 0.40453 0.41301 + Alpha virt. eigenvalues -- 0.41301 0.49422 0.50995 0.50995 0.60804 + Alpha virt. eigenvalues -- 0.60804 0.69638 0.72044 0.72044 0.75842 + Alpha virt. eigenvalues -- 0.80330 0.80330 0.82943 0.86587 0.86587 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0.000000 0.000000 + 2 Cl 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Cl 0.000000 0.000000 + 2 Cl 0.000000 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Cl 0.000000 0.000000 + 2 Cl 0.000000 0.000000 + Electronic spatial extent (au): = 178.0091 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -25.5494 YY= -25.5494 ZZ= -22.3177 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -1.0772 YY= -1.0772 ZZ= 2.1545 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -28.6782 YYYY= -28.6782 ZZZZ= -154.0028 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -9.5594 XXZZ= -35.5795 YYZZ= -35.5795 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 7.584109110850D+01 E-N=-2.339700833370D+03 KE= 9.188712213171D+02 + Symmetry AG KE= 3.693529962128D+02 + Symmetry B1G KE= 5.550928242171D-34 + Symmetry B2G KE= 4.634072501217D+01 + Symmetry B3G KE= 4.634072501217D+01 + Symmetry AU KE= 4.136430254671D-33 + Symmetry B1U KE= 3.656572161461D+02 + Symmetry B2U KE= 4.558977946694D+01 + Symmetry B3U KE= 4.558977946694D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -104.902283 137.135978 + 2 (SGU)--O -104.902281 137.135897 + 3 (SGG)--O -10.622628 21.794534 + 4 (SGU)--O -10.622479 21.796506 + 5 (SGG)--O -8.089628 20.605999 + 6 (SGU)--O -8.089418 20.606810 + 7 (PIU)--O -8.086517 20.666612 + 8 (PIU)--O -8.086517 20.666612 + 9 (PIG)--O -8.086511 20.666786 + 10 (PIG)--O -8.086511 20.666786 + 11 (SGG)--O -1.211823 2.777604 + 12 (SGU)--O -1.018598 3.289394 + 13 (SGG)--O -0.592660 2.362383 + 14 (PIU)--O -0.566805 2.128278 + 15 (PIU)--O -0.566805 2.128278 + 16 (PIG)--O -0.447220 2.503577 + 17 (PIG)--O -0.447220 2.503577 + 18 (SGU)--V 0.017956 1.821926 + 19 (SGU)--V 0.097320 0.946771 + 20 (SGG)--V 0.107892 0.295539 + 21 (PIU)--V 0.111472 0.225729 + 22 (PIU)--V 0.111472 0.225729 + 23 (PIG)--V 0.139046 0.238619 + 24 (PIG)--V 0.139046 0.238619 + 25 (SGG)--V 0.140348 0.317712 + 26 (SGU)--V 0.252479 0.550595 + 27 (DLTG)--V 0.295071 0.507822 + 28 (DLTG)--V 0.295071 0.507822 + 29 (PIU)--V 0.333435 0.731440 + 30 (PIU)--V 0.333435 0.731440 + 31 (SGG)--V 0.404526 0.782459 + 32 (DLTU)--V 0.413007 0.627610 + 33 (DLTU)--V 0.413007 0.627610 + 34 (SGU)--V 0.494222 1.336893 + 35 (PIG)--V 0.509947 0.934168 + 36 (PIG)--V 0.509947 0.934168 + 37 (PIU)--V 0.608037 1.573784 + 38 (PIU)--V 0.608037 1.573784 + 39 (SGU)--V 0.696379 1.630178 + 40 (PIG)--V 0.720442 1.352098 + 41 (PIG)--V 0.720442 1.352098 + 42 (SGG)--V 0.758422 1.402413 + 43 (PIU)--V 0.803304 1.479761 + 44 (PIU)--V 0.803304 1.479761 + 45 (SGG)--V 0.829435 1.936978 + 46 (DLTG)--V 0.865867 1.577676 + 47 (DLTG)--V 0.865867 1.577676 + 48 (SGG)--V 0.888767 2.480189 + 49 (DLTU)--V 0.938184 1.746746 + 50 (DLTU)--V 0.938184 1.746746 + 51 (PIG)--V 1.022799 1.948352 + 52 (PIG)--V 1.022799 1.948352 + 53 (DLTG)--V 1.102576 1.336609 + 54 (DLTG)--V 1.102576 1.336609 + 55 (PHIU)--V 1.105192 1.242605 + 56 (PHIU)--V 1.105192 1.242605 + 57 (SGU)--V 1.128305 2.610696 + 58 (PHIG)--V 1.251078 1.392794 + 59 (PHIG)--V 1.251078 1.392794 + 60 (PIU)--V 1.385707 1.718856 + 61 (PIU)--V 1.385707 1.718856 + 62 (SGU)--V 1.388208 2.295784 + 63 (DLTU)--V 1.477592 1.649227 + 64 (DLTU)--V 1.477592 1.649227 + 65 (SGG)--V 1.704155 2.936049 + 66 (PIG)--V 1.716422 2.174236 + 67 (PIG)--V 1.716422 2.174236 + 68 (SGU)--V 1.942468 4.655661 + 69 (SGU)--V 2.442910 5.028169 + 70 (DLTG)--V 2.456366 4.323544 + 71 (DLTG)--V 2.456366 4.323544 + 72 (PIU)--V 2.475472 4.763451 + 73 (PIU)--V 2.475472 4.763451 + 74 (DLTU)--V 2.537378 4.355195 + 75 (DLTU)--V 2.537378 4.355195 + 76 (PIG)--V 2.600368 6.474342 + 77 (PIG)--V 2.600368 6.474342 + 78 (PIU)--V 2.632003 8.296621 + 79 (PIU)--V 2.632003 8.296621 + 80 (SGG)--V 2.641402 8.076527 + 81 (SGG)--V 2.861237 6.005333 + 82 (PIG)--V 2.896725 6.615100 + 83 (PIG)--V 2.896725 6.615100 + 84 (SGG)--V 2.961194 4.048158 + 85 (PIU)--V 2.968761 3.849671 + 86 (PIU)--V 2.968761 3.849671 + 87 (DLTG)--V 3.006364 3.897886 + 88 (DLTG)--V 3.006364 3.897886 + 89 (PHIU)--V 3.007795 3.886636 + 90 (PHIU)--V 3.007795 3.886636 + 91 (PHIG)--V 3.065162 3.945661 + 92 (PHIG)--V 3.065162 3.945661 + 93 (DLTU)--V 3.140954 4.061953 + 94 (DLTU)--V 3.140954 4.061953 + 95 (SGU)--V 3.252040 5.247732 + 96 (PIG)--V 3.358918 4.413917 + 97 (PIG)--V 3.358918 4.413917 + 98 (SGU)--V 4.299123 9.320902 + 99 (SGG)--V 5.459030 14.596052 + 100 (SGU)--V 6.894101 16.126529 + Total kinetic energy from orbitals= 9.188712213171D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Cl(35) 0.00000 0.00000 0.00000 0.00000 + 2 Cl(35) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 03:44:51 2019, MaxMem= 13421772800 cpu: 8.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\Cl2\LOOS\05-Apr-2019\ + 0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\Cl\Cl,1,2.016482 + 24\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-918.99962\MP2=-919.386958 + 9\MP3=-919.4203723\PUHF=-918.99962\PMP2-0=-919.3869589\MP4SDQ=-919.419 + 4582\CCSD=-919.4186246\CCSD(T)=-919.4377375\RMSD=4.816e-09\PG=D*H [C*( + Cl1.Cl1)]\\@ + + + Just remember, when you're over the hill, you begin to pick up speed. + -- Charles Schulz + Job cpu time: 2 days 2 hours 1 minutes 16.2 seconds. + File lengths (MBytes): RWF= 119 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 03:44:51 2019. diff --git a/G09/Large_core/Molecules/avtz/ClF.out b/G09/Large_core/Molecules/avtz/ClF.out new file mode 100644 index 0000000..22b7d71 --- /dev/null +++ b/G09/Large_core/Molecules/avtz/ClF.out @@ -0,0 +1,5945 @@ + Entering Gaussian System, Link 0=g09 + Input=ClF.inp + Output=ClF.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-123432.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 123433. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 03:44:51 2019, MaxMem= 13421772800 cpu: 5.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + F + Cl 1 R1 + Variables: + R1 1.64275 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 19 35 + AtmWgt= 18.9984033 34.9688527 + NucSpn= 1 3 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 -8.1650000 + NMagM= 2.6288670 0.8218740 + AtZNuc= 9.0000000 17.0000000 + Leave Link 101 at Fri Apr 5 03:44:52 2019, MaxMem= 13421772800 cpu: 1.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 0 0.000000 0.000000 0.000000 + 2 17 0 0.000000 0.000000 1.642751 + --------------------------------------------------------------------- + Stoichiometry ClF + Framework group C*V[C*(FCl)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 0 0.000000 0.000000 -1.074106 + 2 17 0 0.000000 0.000000 0.568645 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 15.2126782 15.2126782 + Leave Link 202 at Fri Apr 5 03:44:52 2019, MaxMem= 13421772800 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 16 primitive shells out of 94 were deleted. + AO basis set (Overlap normalization): + Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -2.029766717715 + 0.1950000000D+05 0.5190024441D-03 + 0.2923000000D+04 0.4015781354D-02 + 0.6645000000D+03 0.2067746110D-01 + 0.1875000000D+03 0.8086901703D-01 + 0.6062000000D+02 0.2358075463D+00 + 0.2142000000D+02 0.4425823060D+00 + 0.7950000000D+01 0.3569628672D+00 + Atom F1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 -2.029766717715 + 0.6645000000D+03 -0.3735980873D-04 + 0.1875000000D+03 -0.1277472297D-02 + 0.6062000000D+02 -0.1082201399D-01 + 0.2142000000D+02 -0.7004820894D-01 + 0.7950000000D+01 -0.1697466078D+00 + 0.8815000000D+00 0.1073026608D+01 + Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -2.029766717715 + 0.2257000000D+01 0.1000000000D+01 + Atom F1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -2.029766717715 + 0.3041000000D+00 0.1000000000D+01 + Atom F1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 -2.029766717715 + 0.9158000000D-01 0.1000000000D+01 + Atom F1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 -2.029766717715 + 0.4388000000D+02 0.4190462069D-01 + 0.9926000000D+01 0.2626978417D+00 + 0.2930000000D+01 0.7977593735D+00 + Atom F1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 -2.029766717715 + 0.9132000000D+00 0.1000000000D+01 + Atom F1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 -2.029766717715 + 0.2672000000D+00 0.1000000000D+01 + Atom F1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 -2.029766717715 + 0.7361000000D-01 0.1000000000D+01 + Atom F1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 -2.029766717715 + 0.3107000000D+01 0.1000000000D+01 + Atom F1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 -2.029766717715 + 0.8550000000D+00 0.1000000000D+01 + Atom F1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 -2.029766717715 + 0.2920000000D+00 0.1000000000D+01 + Atom F1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 -2.029766717715 + 0.1917000000D+01 0.1000000000D+01 + Atom F1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 -2.029766717715 + 0.7240000000D+00 0.1000000000D+01 + Atom Cl2 Shell 15 S 11 bf 47 - 47 0.000000000000 0.000000000000 1.074582379967 + 0.4561000000D+06 0.4932294768D-04 + 0.6833000000D+05 0.3832079673D-03 + 0.1555000000D+05 0.2009478156D-02 + 0.4405000000D+04 0.8389501239D-02 + 0.1439000000D+04 0.2948439505D-01 + 0.5204000000D+03 0.8787599479D-01 + 0.2031000000D+03 0.2115897588D+00 + 0.8396000000D+02 0.3656115543D+00 + 0.3620000000D+02 0.3412463497D+00 + 0.1583000000D+02 0.1021625703D+00 + 0.6334000000D+01 0.2142499488D-02 + Atom Cl2 Shell 16 S 9 bf 48 - 48 0.000000000000 0.000000000000 1.074582379967 + 0.4405000000D+04 -0.2217479249D-05 + 0.1439000000D+04 -0.1711897081D-03 + 0.5204000000D+03 -0.1279228461D-02 + 0.2031000000D+03 -0.9329562653D-02 + 0.8396000000D+02 -0.3989100624D-01 + 0.3620000000D+02 -0.1055360847D+00 + 0.1583000000D+02 0.9362024461D-02 + 0.6334000000D+01 0.5105111402D+00 + 0.2694000000D+01 0.5731507365D+00 + Atom Cl2 Shell 17 S 8 bf 49 - 49 0.000000000000 0.000000000000 1.074582379967 + 0.1439000000D+04 0.4039492452D-05 + 0.2031000000D+03 0.2124817652D-03 + 0.8396000000D+02 0.8594844525D-03 + 0.3620000000D+02 0.4632481592D-02 + 0.1583000000D+02 0.4473434898D-03 + 0.6334000000D+01 -0.7384382448D-01 + 0.2694000000D+01 -0.3622719942D+00 + 0.4313000000D+00 0.1166203372D+01 + Atom Cl2 Shell 18 S 1 bf 50 - 50 0.000000000000 0.000000000000 1.074582379967 + 0.9768000000D+00 0.1000000000D+01 + Atom Cl2 Shell 19 S 1 bf 51 - 51 0.000000000000 0.000000000000 1.074582379967 + 0.1625000000D+00 0.1000000000D+01 + Atom Cl2 Shell 20 S 1 bf 52 - 52 0.000000000000 0.000000000000 1.074582379967 + 0.5910000000D-01 0.1000000000D+01 + Atom Cl2 Shell 21 P 6 bf 53 - 55 0.000000000000 0.000000000000 1.074582379967 + 0.6633000000D+03 0.2472064025D-02 + 0.1568000000D+03 0.1975502338D-01 + 0.4998000000D+02 0.9099173548D-01 + 0.1842000000D+02 0.2631878341D+00 + 0.7240000000D+01 0.4490780732D+00 + 0.2922000000D+01 0.3601830723D+00 + Atom Cl2 Shell 22 P 6 bf 56 - 58 0.000000000000 0.000000000000 1.074582379967 + 0.1568000000D+03 0.3034278089D-04 + 0.4998000000D+02 -0.1224758259D-02 + 0.1842000000D+02 -0.6014297716D-02 + 0.7240000000D+01 -0.2764013227D-01 + 0.2922000000D+01 0.4351056122D-03 + 0.3818000000D+00 0.1003072725D+01 + Atom Cl2 Shell 23 P 1 bf 59 - 61 0.000000000000 0.000000000000 1.074582379967 + 0.1022000000D+01 0.1000000000D+01 + Atom Cl2 Shell 24 P 1 bf 62 - 64 0.000000000000 0.000000000000 1.074582379967 + 0.1301000000D+00 0.1000000000D+01 + Atom Cl2 Shell 25 P 1 bf 65 - 67 0.000000000000 0.000000000000 1.074582379967 + 0.4190000000D-01 0.1000000000D+01 + Atom Cl2 Shell 26 D 1 bf 68 - 72 0.000000000000 0.000000000000 1.074582379967 + 0.1046000000D+01 0.1000000000D+01 + Atom Cl2 Shell 27 D 1 bf 73 - 77 0.000000000000 0.000000000000 1.074582379967 + 0.3440000000D+00 0.1000000000D+01 + Atom Cl2 Shell 28 D 1 bf 78 - 82 0.000000000000 0.000000000000 1.074582379967 + 0.1350000000D+00 0.1000000000D+01 + Atom Cl2 Shell 29 F 1 bf 83 - 89 0.000000000000 0.000000000000 1.074582379967 + 0.7060000000D+00 0.1000000000D+01 + Atom Cl2 Shell 30 F 1 bf 90 - 96 0.000000000000 0.000000000000 1.074582379967 + 0.3120000000D+00 0.1000000000D+01 + There are 50 symmetry adapted cartesian basis functions of A1 symmetry. + There are 10 symmetry adapted cartesian basis functions of A2 symmetry. + There are 27 symmetry adapted cartesian basis functions of B1 symmetry. + There are 27 symmetry adapted cartesian basis functions of B2 symmetry. + There are 40 symmetry adapted basis functions of A1 symmetry. + There are 10 symmetry adapted basis functions of A2 symmetry. + There are 23 symmetry adapted basis functions of B1 symmetry. + There are 23 symmetry adapted basis functions of B2 symmetry. + 96 basis functions, 186 primitive gaussians, 114 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 49.2856940974 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 03:44:52 2019, MaxMem= 13421772800 cpu: 2.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 96 RedAO= T EigKep= 2.12D-03 NBF= 40 10 23 23 + NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 23 23 + Leave Link 302 at Fri Apr 5 03:44:52 2019, MaxMem= 13421772800 cpu: 6.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 03:44:53 2019, MaxMem= 13421772800 cpu: 1.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 4.19D-02 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -558.437730670034 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) + (PI) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) + (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) + (PI) (PHI) (PHI) (SG) (PI) (PI) (DLTA) (DLTA) + (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (SG) (PI) + (PI) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (PHI) + (PHI) (PHI) (PHI) (DLTA) (DLTA) (DLTA) (DLTA) + (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) + (SG) (PHI) (PHI) (DLTA) (DLTA) (PI) (PI) (SG) + (DLTA) (DLTA) (PI) (PI) (SG) (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Fri Apr 5 03:44:53 2019, MaxMem= 13421772800 cpu: 7.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=13689967. + IVT= 61190 IEndB= 61190 NGot= 13421772800 MDV= 13416149913 + LenX= 13416149913 LenY= 13416136476 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -558.853622135410 + DIIS: error= 5.04D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -558.853622135410 IErMin= 1 ErrMin= 5.04D-02 + ErrMax= 5.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-01 BMatP= 2.46D-01 + IDIUse=3 WtCom= 4.96D-01 WtEn= 5.04D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.546 Goal= None Shift= 0.000 + GapD= 0.546 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=2.10D-03 MaxDP=7.08D-02 OVMax= 6.26D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -558.898400952374 Delta-E= -0.044778816965 Rises=F Damp=F + DIIS: error= 7.43D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -558.898400952374 IErMin= 2 ErrMin= 7.43D-03 + ErrMax= 7.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.49D-03 BMatP= 2.46D-01 + IDIUse=3 WtCom= 9.26D-01 WtEn= 7.43D-02 + Coeff-Com: 0.571D-01 0.943D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.529D-01 0.947D+00 + Gap= 0.530 Goal= None Shift= 0.000 + RMSDP=6.03D-04 MaxDP=1.08D-02 DE=-4.48D-02 OVMax= 3.01D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -558.901694378129 Delta-E= -0.003293425754 Rises=F Damp=F + DIIS: error= 5.51D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -558.901694378129 IErMin= 3 ErrMin= 5.51D-03 + ErrMax= 5.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-03 BMatP= 8.49D-03 + IDIUse=3 WtCom= 9.45D-01 WtEn= 5.51D-02 + Coeff-Com: -0.130D-01 0.357D+00 0.656D+00 + Coeff-En: 0.000D+00 0.115D+00 0.885D+00 + Coeff: -0.123D-01 0.344D+00 0.668D+00 + Gap= 0.530 Goal= None Shift= 0.000 + RMSDP=2.35D-04 MaxDP=5.07D-03 DE=-3.29D-03 OVMax= 1.56D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -558.903344181140 Delta-E= -0.001649803011 Rises=F Damp=F + DIIS: error= 8.99D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -558.903344181140 IErMin= 4 ErrMin= 8.99D-04 + ErrMax= 8.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-05 BMatP= 3.02D-03 + IDIUse=3 WtCom= 9.91D-01 WtEn= 8.99D-03 + Coeff-Com: -0.548D-02 0.994D-02 0.120D+00 0.876D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.543D-02 0.985D-02 0.119D+00 0.877D+00 + Gap= 0.530 Goal= None Shift= 0.000 + RMSDP=3.59D-05 MaxDP=5.53D-04 DE=-1.65D-03 OVMax= 1.64D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -558.903384708001 Delta-E= -0.000040526861 Rises=F Damp=F + DIIS: error= 1.45D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -558.903384708001 IErMin= 5 ErrMin= 1.45D-04 + ErrMax= 1.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-06 BMatP= 5.85D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.45D-03 + Coeff-Com: 0.137D-02-0.234D-01-0.447D-01-0.742D-01 0.114D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.137D-02-0.234D-01-0.447D-01-0.741D-01 0.114D+01 + Gap= 0.530 Goal= None Shift= 0.000 + RMSDP=1.62D-05 MaxDP=4.49D-04 DE=-4.05D-05 OVMax= 8.84D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -558.903388262592 Delta-E= -0.000003554591 Rises=F Damp=F + DIIS: error= 5.79D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -558.903388262592 IErMin= 6 ErrMin= 5.79D-05 + ErrMax= 5.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-07 BMatP= 2.06D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.169D-04 0.461D-02 0.554D-02-0.427D-01-0.216D+00 0.125D+01 + Coeff: -0.169D-04 0.461D-02 0.554D-02-0.427D-01-0.216D+00 0.125D+01 + Gap= 0.530 Goal= None Shift= 0.000 + RMSDP=5.09D-06 MaxDP=1.07D-04 DE=-3.55D-06 OVMax= 3.33D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -558.903388662985 Delta-E= -0.000000400393 Rises=F Damp=F + DIIS: error= 2.35D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -558.903388662985 IErMin= 7 ErrMin= 2.35D-05 + ErrMax= 2.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-08 BMatP= 1.69D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.155D-03 0.944D-03 0.426D-02 0.215D-01-0.603D-01-0.353D+00 + Coeff-Com: 0.139D+01 + Coeff: -0.155D-03 0.944D-03 0.426D-02 0.215D-01-0.603D-01-0.353D+00 + Coeff: 0.139D+01 + Gap= 0.530 Goal= None Shift= 0.000 + RMSDP=2.16D-06 MaxDP=5.81D-05 DE=-4.00D-07 OVMax= 1.65D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -558.903388715766 Delta-E= -0.000000052780 Rises=F Damp=F + DIIS: error= 3.46D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -558.903388715766 IErMin= 8 ErrMin= 3.46D-06 + ErrMax= 3.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.80D-10 BMatP= 1.73D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.138D-04-0.530D-03-0.484D-03 0.198D-02 0.173D-01-0.876D-01 + Coeff-Com: -0.227D-01 0.109D+01 + Coeff: 0.138D-04-0.530D-03-0.484D-03 0.198D-02 0.173D-01-0.876D-01 + Coeff: -0.227D-01 0.109D+01 + Gap= 0.530 Goal= None Shift= 0.000 + RMSDP=3.96D-07 MaxDP=8.87D-06 DE=-5.28D-08 OVMax= 2.70D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -558.903388717759 Delta-E= -0.000000001993 Rises=F Damp=F + DIIS: error= 7.82D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -558.903388717759 IErMin= 9 ErrMin= 7.82D-07 + ErrMax= 7.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-11 BMatP= 9.80D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.170D-05 0.564D-04-0.459D-04-0.997D-03-0.341D-03 0.247D-01 + Coeff-Com: -0.422D-01-0.199D+00 0.122D+01 + Coeff: 0.170D-05 0.564D-04-0.459D-04-0.997D-03-0.341D-03 0.247D-01 + Coeff: -0.422D-01-0.199D+00 0.122D+01 + Gap= 0.530 Goal= None Shift= 0.000 + RMSDP=5.44D-08 MaxDP=1.06D-06 DE=-1.99D-09 OVMax= 4.47D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -558.903388717801 Delta-E= -0.000000000042 Rises=F Damp=F + DIIS: error= 6.19D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -558.903388717801 IErMin=10 ErrMin= 6.19D-08 + ErrMax= 6.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-13 BMatP= 1.67D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.571D-06-0.374D-05 0.232D-04 0.198D-03-0.267D-03-0.440D-02 + Coeff-Com: 0.115D-01 0.219D-01-0.281D+00 0.125D+01 + Coeff: -0.571D-06-0.374D-05 0.232D-04 0.198D-03-0.267D-03-0.440D-02 + Coeff: 0.115D-01 0.219D-01-0.281D+00 0.125D+01 + Gap= 0.530 Goal= None Shift= 0.000 + RMSDP=9.51D-09 MaxDP=2.28D-07 DE=-4.18D-11 OVMax= 3.78D-07 + + SCF Done: E(ROHF) = -558.903388718 A.U. after 10 cycles + NFock= 10 Conv=0.95D-08 -V/T= 2.0004 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 5.587034730764D+02 PE=-1.430668401783D+03 EE= 2.637758458917D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 03:44:56 2019, MaxMem= 13421772800 cpu: 57.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 4.19D-02 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 4.15D-04 + Largest core mixing into a valence orbital is 1.56D-04 + Largest valence mixing into a core orbital is 4.15D-04 + Largest core mixing into a valence orbital is 1.56D-04 + Range of M.O.s used for correlation: 7 96 + NBasis= 96 NAE= 13 NBE= 13 NFC= 6 NFV= 0 + NROrb= 90 NOA= 7 NOB= 7 NVA= 83 NVB= 83 + Singles contribution to E2= -0.7227761665D-14 + Leave Link 801 at Fri Apr 5 03:44:57 2019, MaxMem= 13421772800 cpu: 19.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 7 LenV= 13421334716 + LASXX= 609939 LTotXX= 609939 LenRXX= 609939 + LTotAB= 638221 MaxLAS= 4129650 LenRXY= 4129650 + NonZer= 4316130 LenScr= 6881280 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 11620869 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 7 LenV= 13421334716 + LASXX= 609939 LTotXX= 609939 LenRXX= 4129650 + LTotAB= 542536 MaxLAS= 4129650 LenRXY= 542536 + NonZer= 4316130 LenScr= 6881280 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 11553466 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1535459632D-01 E2= -0.5735089794D-01 + alpha-beta T2 = 0.8969089403D-01 E2= -0.3437280890D+00 + beta-beta T2 = 0.1535459632D-01 E2= -0.5735089794D-01 + ANorm= 0.1058489531D+01 + E2 = -0.4584298848D+00 EUMP2 = -0.55936181860264D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.55890338872D+03 E(PMP2)= -0.55936181860D+03 + Leave Link 804 at Fri Apr 5 03:45:02 2019, MaxMem= 13421772800 cpu: 122.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=13630267. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.23208748D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.0072246D-01 conv= 1.00D-05. + RLE energy= -0.4483488946 + E3= -0.12901090D-01 EROMP3= -0.55937471969D+03 + E4(SDQ)= -0.55257288D-02 ROMP4(SDQ)= -0.55938024542D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.44812223 E(Corr)= -559.35151094 + NORM(A)= 0.10548987D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.6832079D-01 conv= 1.00D-05. + RLE energy= -0.4517800119 + DE(Corr)= -0.46071817 E(CORR)= -559.36410689 Delta=-1.26D-02 + NORM(A)= 0.10561344D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.4829111D-01 conv= 1.00D-05. + RLE energy= -0.4606314106 + DE(Corr)= -0.46416609 E(CORR)= -559.36755480 Delta=-3.45D-03 + NORM(A)= 0.10598138D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.5552987D-01 conv= 1.00D-05. + RLE energy= -0.4768617595 + DE(Corr)= -0.46698980 E(CORR)= -559.37037852 Delta=-2.82D-03 + NORM(A)= 0.10699075D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.8567251D-02 conv= 1.00D-05. + RLE energy= -0.4739045908 + DE(Corr)= -0.47594100 E(CORR)= -559.37932972 Delta=-8.95D-03 + NORM(A)= 0.10680690D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.6424361D-02 conv= 1.00D-05. + RLE energy= -0.4747847610 + DE(Corr)= -0.47429706 E(CORR)= -559.37768578 Delta= 1.64D-03 + NORM(A)= 0.10687596D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.8622211D-03 conv= 1.00D-05. + RLE energy= -0.4747735779 + DE(Corr)= -0.47477662 E(CORR)= -559.37816534 Delta=-4.80D-04 + NORM(A)= 0.10687716D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 7.6754091D-04 conv= 1.00D-05. + RLE energy= -0.4747758039 + DE(Corr)= -0.47477878 E(CORR)= -559.37816750 Delta=-2.16D-06 + NORM(A)= 0.10687716D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.3122252D-04 conv= 1.00D-05. + RLE energy= -0.4747758272 + DE(Corr)= -0.47477420 E(CORR)= -559.37816292 Delta= 4.58D-06 + NORM(A)= 0.10687720D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.0115137D-04 conv= 1.00D-05. + RLE energy= -0.4747754897 + DE(Corr)= -0.47477545 E(CORR)= -559.37816417 Delta=-1.25D-06 + NORM(A)= 0.10687721D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.6690759D-05 conv= 1.00D-05. + RLE energy= -0.4747756944 + DE(Corr)= -0.47477552 E(CORR)= -559.37816424 Delta=-6.76D-08 + NORM(A)= 0.10687722D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.3382936D-05 conv= 1.00D-05. + RLE energy= -0.4747756997 + DE(Corr)= -0.47477566 E(CORR)= -559.37816438 Delta=-1.44D-07 + NORM(A)= 0.10687723D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.3024334D-06 conv= 1.00D-05. + RLE energy= -0.4747757433 + DE(Corr)= -0.47477573 E(CORR)= -559.37816445 Delta=-6.61D-08 + NORM(A)= 0.10687724D+01 + CI/CC converged in 13 iterations to DelEn=-6.61D-08 Conv= 1.00D-07 ErrA1= 5.30D-06 Conv= 1.00D-05 + Largest amplitude= 6.12D-02 + Time for triples= 53563.69 seconds. + T4(CCSD)= -0.19395986D-01 + T5(CCSD)= 0.87015743D-03 + CCSD(T)= -0.55939669027D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 04:25:47 2019, MaxMem= 13421772800 cpu: 56163.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (SG) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) + (PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (SG) (PI) + (PI) (PHI) (PHI) (SG) (PI) (PI) (DLTA) (DLTA) + (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (SG) (PI) + (PI) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (PHI) + (PHI) (PHI) (PHI) (DLTA) (DLTA) (DLTA) (DLTA) + (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) + (SG) (PHI) (PHI) (DLTA) (DLTA) (PI) (PI) (SG) + (DLTA) (DLTA) (PI) (PI) (SG) (SG) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -104.94160 -26.35958 -10.65821 -8.12555 -8.12155 + Alpha occ. eigenvalues -- -8.12155 -1.63627 -1.10725 -0.72347 -0.72347 + Alpha occ. eigenvalues -- -0.69671 -0.49570 -0.49570 + Alpha virt. eigenvalues -- 0.03402 0.10281 0.10880 0.10880 0.13278 + Alpha virt. eigenvalues -- 0.21807 0.23749 0.23749 0.33014 0.33014 + Alpha virt. eigenvalues -- 0.38492 0.41163 0.41163 0.48572 0.60833 + Alpha virt. eigenvalues -- 0.60833 0.65156 0.87456 0.87456 0.87881 + Alpha virt. eigenvalues -- 0.87881 0.88545 0.89841 0.89841 1.02646 + Alpha virt. eigenvalues -- 1.09075 1.09075 1.16194 1.16194 1.21299 + Alpha virt. eigenvalues -- 1.23149 1.23149 1.29950 1.29950 1.33000 + Alpha virt. eigenvalues -- 1.63152 1.63152 1.71084 2.33507 2.45492 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16F+2 0.00000 0.00000 0.00000 0.00000 + 94 16F-2 0.00000 0.00000 0.00000 0.00000 + 95 16F+3 0.00000 0.00000 0.00000 0.00000 + 96 16F-3 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 F 9.397823 -0.029459 + 2 Cl -0.029459 16.661095 + Atomic-Atomic Spin Densities. + 1 2 + 1 F 0.000000 0.000000 + 2 Cl 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 F -0.368364 0.000000 + 2 Cl 0.368364 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 F -0.368364 0.000000 + 2 Cl 0.368364 0.000000 + Electronic spatial extent (au): = 94.6954 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 1.1643 Tot= 1.1643 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -17.3991 YY= -17.3991 ZZ= -16.2936 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.3685 YY= -0.3685 ZZ= 0.7369 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -1.3114 XYY= 0.0000 + XXY= 0.0000 XXZ= -2.3371 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -2.3371 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -16.9152 YYYY= -16.9152 ZZZZ= -65.0731 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -5.6384 XXZZ= -15.2099 YYZZ= -15.2099 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 4.928569409744D+01 E-N=-1.430668402008D+03 KE= 5.587034730764D+02 + Symmetry A1 KE= 4.535013871491D+02 + Symmetry A2 KE= 3.252749902926D-51 + Symmetry B1 KE= 5.260104296368D+01 + Symmetry B2 KE= 5.260104296368D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -104.941604 137.136775 + 2 O -26.359579 37.243847 + 3 O -10.658212 21.799741 + 4 O -8.125545 20.596459 + 5 O -8.121546 20.674252 + 6 O -8.121546 20.674252 + 7 O -1.636273 3.760962 + 8 O -1.107255 3.315593 + 9 O -0.723472 2.990742 + 10 O -0.723472 2.990742 + 11 O -0.696714 2.897317 + 12 O -0.495700 2.635527 + 13 O -0.495700 2.635527 + 14 V 0.034015 1.669832 + 15 V 0.102809 0.311774 + 16 V 0.108799 0.218237 + 17 V 0.108799 0.218237 + 18 V 0.132780 1.274800 + 19 V 0.218074 0.367712 + 20 V 0.237493 0.385740 + 21 V 0.237493 0.385740 + 22 V 0.330136 0.544924 + 23 V 0.330136 0.544924 + 24 V 0.384923 0.785396 + 25 V 0.411629 0.758904 + 26 V 0.411629 0.758904 + 27 V 0.485723 1.458323 + 28 V 0.608330 1.500583 + 29 V 0.608330 1.500583 + 30 V 0.651557 1.573982 + 31 V 0.874565 1.632278 + 32 V 0.874565 1.632278 + 33 V 0.878809 1.513764 + 34 V 0.878809 1.513764 + 35 V 0.885452 1.850248 + 36 V 0.898406 1.206973 + 37 V 0.898406 1.206973 + 38 V 1.026462 2.381858 + 39 V 1.090746 1.855538 + 40 V 1.090746 1.855538 + 41 V 1.161943 1.308768 + 42 V 1.161943 1.308768 + 43 V 1.212994 2.297464 + 44 V 1.231490 1.967275 + 45 V 1.231490 1.967275 + 46 V 1.299500 1.451647 + 47 V 1.299500 1.451647 + 48 V 1.329997 2.544263 + 49 V 1.631522 2.137097 + 50 V 1.631522 2.137097 + 51 V 1.710840 3.053560 + 52 V 2.335072 5.409396 + 53 V 2.454920 4.278292 + 54 V 2.454920 4.278292 + 55 V 2.467689 4.742542 + 56 V 2.534476 5.364774 + 57 V 2.534476 5.364774 + 58 V 2.579818 5.835064 + 59 V 2.579818 5.835064 + 60 V 2.795550 3.583269 + 61 V 2.795550 3.583269 + 62 V 2.797753 5.179230 + 63 V 2.797753 5.179230 + 64 V 2.864402 4.405368 + 65 V 2.909190 3.159915 + 66 V 2.909190 3.159915 + 67 V 3.024773 3.861711 + 68 V 3.024773 3.861711 + 69 V 3.040794 3.846530 + 70 V 3.040794 3.846530 + 71 V 3.154564 3.594955 + 72 V 3.154564 3.594955 + 73 V 3.195829 5.189771 + 74 V 3.233020 4.146475 + 75 V 3.233020 4.146475 + 76 V 3.741310 6.734394 + 77 V 3.820092 4.544489 + 78 V 3.820092 4.544489 + 79 V 4.032297 8.130904 + 80 V 5.305172 12.107390 + 81 V 5.305172 12.107390 + 82 V 5.600488 12.628542 + 83 V 6.280852 14.316328 + 84 V 8.799136 10.157118 + 85 V 8.799136 10.157118 + 86 V 8.864103 10.312819 + 87 V 8.864103 10.312819 + 88 V 9.147990 10.689515 + 89 V 9.147990 10.689515 + 90 V 9.155981 11.184603 + 91 V 9.289505 12.812582 + 92 V 9.289505 12.812582 + 93 V 9.378423 12.886971 + 94 V 9.378423 12.886971 + 95 V 9.568428 13.833531 + 96 V 14.147889 40.239121 + Total kinetic energy from orbitals= 5.587034730764D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 F(19) 0.00000 0.00000 0.00000 0.00000 + 2 Cl(35) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 04:25:48 2019, MaxMem= 13421772800 cpu: 9.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\Cl1F1\LOOS\05-Apr-201 + 9\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\F\Cl,1,1.64275 + 079\\Version=ES64L-G09RevD.01\State=1-SG\HF=-558.9033887\MP2=-559.3618 + 186\MP3=-559.3747197\PUHF=-558.9033887\PMP2-0=-559.3618186\MP4SDQ=-559 + .3802454\CCSD=-559.3781644\CCSD(T)=-559.3966903\RMSD=9.505e-09\PG=C*V + [C*(F1Cl1)]\\@ + + + OLD AGE AND TREACHERY WILL ALWAYS PREVAIL OVER YOUTH AND SKILL. + Job cpu time: 0 days 15 hours 40 minutes 5.3 seconds. + File lengths (MBytes): RWF= 202 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 04:25:48 2019. diff --git a/G09/Large_core/Molecules/avtz/ClO.out b/G09/Large_core/Molecules/avtz/ClO.out new file mode 100644 index 0000000..7e16c5a --- /dev/null +++ b/G09/Large_core/Molecules/avtz/ClO.out @@ -0,0 +1,6100 @@ + Entering Gaussian System, Link 0=g09 + Input=ClO.inp + Output=ClO.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-123964.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 123965. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 04:25:48 2019, MaxMem= 13421772800 cpu: 4.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + Cl + O 1 R + Variables: + R 1.59263 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 35 16 + AtmWgt= 34.9688527 15.9949146 + NucSpn= 3 0 + AtZEff= 0.0000000 0.0000000 + NQMom= -8.1650000 0.0000000 + NMagM= 0.8218740 0.0000000 + AtZNuc= 17.0000000 8.0000000 + Leave Link 101 at Fri Apr 5 04:25:48 2019, MaxMem= 13421772800 cpu: 1.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 17 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.592628 + --------------------------------------------------------------------- + Stoichiometry ClO(2) + Framework group C*V[C*(OCl)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 17 0 0.000000 0.000000 0.509641 + 2 8 0 0.000000 0.000000 -1.082987 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 18.1546075 18.1546075 + Leave Link 202 at Fri Apr 5 04:25:49 2019, MaxMem= 13421772800 cpu: 0.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 16 primitive shells out of 94 were deleted. + AO basis set (Overlap normalization): + Atom Cl1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.963081677229 + 0.4561000000D+06 0.4932294768D-04 + 0.6833000000D+05 0.3832079673D-03 + 0.1555000000D+05 0.2009478156D-02 + 0.4405000000D+04 0.8389501239D-02 + 0.1439000000D+04 0.2948439505D-01 + 0.5204000000D+03 0.8787599479D-01 + 0.2031000000D+03 0.2115897588D+00 + 0.8396000000D+02 0.3656115543D+00 + 0.3620000000D+02 0.3412463497D+00 + 0.1583000000D+02 0.1021625703D+00 + 0.6334000000D+01 0.2142499488D-02 + Atom Cl1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.963081677229 + 0.4405000000D+04 -0.2217479249D-05 + 0.1439000000D+04 -0.1711897081D-03 + 0.5204000000D+03 -0.1279228461D-02 + 0.2031000000D+03 -0.9329562653D-02 + 0.8396000000D+02 -0.3989100624D-01 + 0.3620000000D+02 -0.1055360847D+00 + 0.1583000000D+02 0.9362024461D-02 + 0.6334000000D+01 0.5105111402D+00 + 0.2694000000D+01 0.5731507365D+00 + Atom Cl1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.963081677229 + 0.1439000000D+04 0.4039492452D-05 + 0.2031000000D+03 0.2124817652D-03 + 0.8396000000D+02 0.8594844525D-03 + 0.3620000000D+02 0.4632481592D-02 + 0.1583000000D+02 0.4473434898D-03 + 0.6334000000D+01 -0.7384382448D-01 + 0.2694000000D+01 -0.3622719942D+00 + 0.4313000000D+00 0.1166203372D+01 + Atom Cl1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.963081677229 + 0.9768000000D+00 0.1000000000D+01 + Atom Cl1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.963081677229 + 0.1625000000D+00 0.1000000000D+01 + Atom Cl1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.963081677229 + 0.5910000000D-01 0.1000000000D+01 + Atom Cl1 Shell 7 P 6 bf 7 - 9 0.000000000000 0.000000000000 0.963081677229 + 0.6633000000D+03 0.2472064025D-02 + 0.1568000000D+03 0.1975502338D-01 + 0.4998000000D+02 0.9099173548D-01 + 0.1842000000D+02 0.2631878341D+00 + 0.7240000000D+01 0.4490780732D+00 + 0.2922000000D+01 0.3601830723D+00 + Atom Cl1 Shell 8 P 6 bf 10 - 12 0.000000000000 0.000000000000 0.963081677229 + 0.1568000000D+03 0.3034278089D-04 + 0.4998000000D+02 -0.1224758259D-02 + 0.1842000000D+02 -0.6014297716D-02 + 0.7240000000D+01 -0.2764013227D-01 + 0.2922000000D+01 0.4351056122D-03 + 0.3818000000D+00 0.1003072725D+01 + Atom Cl1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.963081677229 + 0.1022000000D+01 0.1000000000D+01 + Atom Cl1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.963081677229 + 0.1301000000D+00 0.1000000000D+01 + Atom Cl1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.963081677229 + 0.4190000000D-01 0.1000000000D+01 + Atom Cl1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.963081677229 + 0.1046000000D+01 0.1000000000D+01 + Atom Cl1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.963081677229 + 0.3440000000D+00 0.1000000000D+01 + Atom Cl1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.963081677229 + 0.1350000000D+00 0.1000000000D+01 + Atom Cl1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.963081677229 + 0.7060000000D+00 0.1000000000D+01 + Atom Cl1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.963081677229 + 0.3120000000D+00 0.1000000000D+01 + Atom O2 Shell 17 S 7 bf 51 - 51 0.000000000000 0.000000000000 -2.046548564111 + 0.1533000000D+05 0.5198089434D-03 + 0.2299000000D+04 0.4020256215D-02 + 0.5224000000D+03 0.2071282673D-01 + 0.1473000000D+03 0.8101055358D-01 + 0.4755000000D+02 0.2359629851D+00 + 0.1676000000D+02 0.4426534455D+00 + 0.6207000000D+01 0.3570644227D+00 + Atom O2 Shell 18 S 6 bf 52 - 52 0.000000000000 0.000000000000 -2.046548564111 + 0.5224000000D+03 -0.4421150084D-04 + 0.1473000000D+03 -0.1225910413D-02 + 0.4755000000D+02 -0.1055177248D-01 + 0.1676000000D+02 -0.6744526326D-01 + 0.6207000000D+01 -0.1711986073D+00 + 0.6882000000D+00 0.1073298561D+01 + Atom O2 Shell 19 S 1 bf 53 - 53 0.000000000000 0.000000000000 -2.046548564111 + 0.1752000000D+01 0.1000000000D+01 + Atom O2 Shell 20 S 1 bf 54 - 54 0.000000000000 0.000000000000 -2.046548564111 + 0.2384000000D+00 0.1000000000D+01 + Atom O2 Shell 21 S 1 bf 55 - 55 0.000000000000 0.000000000000 -2.046548564111 + 0.7376000000D-01 0.1000000000D+01 + Atom O2 Shell 22 P 3 bf 56 - 58 0.000000000000 0.000000000000 -2.046548564111 + 0.3446000000D+02 0.4116348957D-01 + 0.7749000000D+01 0.2577628359D+00 + 0.2280000000D+01 0.8024192744D+00 + Atom O2 Shell 23 P 1 bf 59 - 61 0.000000000000 0.000000000000 -2.046548564111 + 0.7156000000D+00 0.1000000000D+01 + Atom O2 Shell 24 P 1 bf 62 - 64 0.000000000000 0.000000000000 -2.046548564111 + 0.2140000000D+00 0.1000000000D+01 + Atom O2 Shell 25 P 1 bf 65 - 67 0.000000000000 0.000000000000 -2.046548564111 + 0.5974000000D-01 0.1000000000D+01 + Atom O2 Shell 26 D 1 bf 68 - 72 0.000000000000 0.000000000000 -2.046548564111 + 0.2314000000D+01 0.1000000000D+01 + Atom O2 Shell 27 D 1 bf 73 - 77 0.000000000000 0.000000000000 -2.046548564111 + 0.6450000000D+00 0.1000000000D+01 + Atom O2 Shell 28 D 1 bf 78 - 82 0.000000000000 0.000000000000 -2.046548564111 + 0.2140000000D+00 0.1000000000D+01 + Atom O2 Shell 29 F 1 bf 83 - 89 0.000000000000 0.000000000000 -2.046548564111 + 0.1428000000D+01 0.1000000000D+01 + Atom O2 Shell 30 F 1 bf 90 - 96 0.000000000000 0.000000000000 -2.046548564111 + 0.5000000000D+00 0.1000000000D+01 + There are 50 symmetry adapted cartesian basis functions of A1 symmetry. + There are 10 symmetry adapted cartesian basis functions of A2 symmetry. + There are 27 symmetry adapted cartesian basis functions of B1 symmetry. + There are 27 symmetry adapted cartesian basis functions of B2 symmetry. + There are 40 symmetry adapted basis functions of A1 symmetry. + There are 10 symmetry adapted basis functions of A2 symmetry. + There are 23 symmetry adapted basis functions of B1 symmetry. + There are 23 symmetry adapted basis functions of B2 symmetry. + 96 basis functions, 186 primitive gaussians, 114 cartesian basis functions + 13 alpha electrons 12 beta electrons + nuclear repulsion energy 45.1882753343 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 04:25:49 2019, MaxMem= 13421772800 cpu: 2.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 96 RedAO= T EigKep= 1.25D-03 NBF= 40 10 23 23 + NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 40 10 23 23 + Leave Link 302 at Fri Apr 5 04:25:49 2019, MaxMem= 13421772800 cpu: 5.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 04:25:49 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 4.19D-02 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -533.851601127879 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) + (PI) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) + (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) + (SG) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) + (PI) (PI) (SG) (SG) (PHI) (PHI) (DLTA) (DLTA) + (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) + (DLTA) (PI) (PI) (PI) (PI) (PHI) (PHI) (DLTA) + (DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) + (SG) (PHI) (PHI) (DLTA) (DLTA) (PI) (PI) (SG) + (DLTA) (DLTA) (PI) (PI) (SG) (SG) + Leave Link 401 at Fri Apr 5 04:25:50 2019, MaxMem= 13421772800 cpu: 8.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=13689967. + IVT= 61190 IEndB= 61190 NGot= 13421772800 MDV= 13416149913 + LenX= 13416149913 LenY= 13416136476 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -534.135997950758 + DIIS: error= 4.70D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -534.135997950758 IErMin= 1 ErrMin= 4.70D-02 + ErrMax= 4.70D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-01 BMatP= 3.23D-01 + IDIUse=3 WtCom= 5.30D-01 WtEn= 4.70D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.276 Goal= None Shift= 0.000 + GapD= 0.276 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=4.21D-03 MaxDP=1.55D-01 OVMax= 1.83D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -534.187634134336 Delta-E= -0.051636183578 Rises=F Damp=T + DIIS: error= 1.97D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -534.187634134336 IErMin= 2 ErrMin= 1.97D-02 + ErrMax= 1.97D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-02 BMatP= 3.23D-01 + IDIUse=3 WtCom= 8.03D-01 WtEn= 1.97D-01 + Coeff-Com: -0.106D+00 0.111D+01 + Coeff-En: 0.621D-01 0.938D+00 + Coeff: -0.725D-01 0.107D+01 + Gap= 0.257 Goal= None Shift= 0.000 + RMSDP=1.57D-03 MaxDP=4.29D-02 DE=-5.16D-02 OVMax= 2.25D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -534.254148876476 Delta-E= -0.066514742139 Rises=F Damp=F + DIIS: error= 1.65D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -534.254148876476 IErMin= 3 ErrMin= 1.65D-02 + ErrMax= 1.65D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-02 BMatP= 6.65D-02 + IDIUse=3 WtCom= 8.35D-01 WtEn= 1.65D-01 + Coeff-Com: -0.204D+00 0.388D+00 0.816D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.170D+00 0.324D+00 0.846D+00 + Gap= 0.235 Goal= None Shift= 0.000 + RMSDP=1.30D-03 MaxDP=5.65D-02 DE=-6.65D-02 OVMax= 8.69D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -534.278442156057 Delta-E= -0.024293279581 Rises=F Damp=F + DIIS: error= 8.76D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -534.278442156057 IErMin= 4 ErrMin= 8.76D-03 + ErrMax= 8.76D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-03 BMatP= 1.50D-02 + IDIUse=3 WtCom= 9.12D-01 WtEn= 8.76D-02 + Coeff-Com: 0.179D-01-0.503D-01 0.347D+00 0.685D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.164D-01-0.459D-01 0.317D+00 0.712D+00 + Gap= 0.229 Goal= None Shift= 0.000 + RMSDP=4.78D-04 MaxDP=1.81D-02 DE=-2.43D-02 OVMax= 1.88D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -534.286193530357 Delta-E= -0.007751374300 Rises=F Damp=F + DIIS: error= 6.32D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -534.286193530357 IErMin= 5 ErrMin= 6.32D-03 + ErrMax= 6.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-03 BMatP= 5.98D-03 + IDIUse=3 WtCom= 9.37D-01 WtEn= 6.32D-02 + Coeff-Com: 0.341D-01-0.720D-01 0.190D+00 0.758D-01 0.772D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.320D-01-0.675D-01 0.178D+00 0.710D-01 0.787D+00 + Gap= 0.228 Goal= None Shift= 0.000 + RMSDP=3.82D-04 MaxDP=1.72D-02 DE=-7.75D-03 OVMax= 1.23D-02 + + Cycle 6 Pass 1 IDiag 1: + E= -534.290757196372 Delta-E= -0.004563666015 Rises=F Damp=F + DIIS: error= 5.69D-03 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -534.290757196372 IErMin= 6 ErrMin= 5.69D-03 + ErrMax= 5.69D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-03 BMatP= 2.06D-03 + IDIUse=3 WtCom= 9.43D-01 WtEn= 5.69D-02 + Coeff-Com: 0.167D-01-0.377D-01 0.213D+00 0.552D-01-0.481D+00 0.123D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.157D-01-0.356D-01 0.201D+00 0.521D-01-0.454D+00 0.122D+01 + Gap= 0.231 Goal= None Shift= 0.000 + RMSDP=3.46D-04 MaxDP=1.33D-02 DE=-4.56D-03 OVMax= 1.30D-02 + + Cycle 7 Pass 1 IDiag 1: + E= -534.294257660471 Delta-E= -0.003500464100 Rises=F Damp=F + DIIS: error= 4.57D-03 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -534.294257660471 IErMin= 7 ErrMin= 4.57D-03 + ErrMax= 4.57D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-03 BMatP= 1.82D-03 + IDIUse=3 WtCom= 9.54D-01 WtEn= 4.57D-02 + Coeff-Com: -0.536D-03-0.149D-02 0.164D+00 0.885D-01-0.634D+00-0.512D+00 + Coeff-Com: 0.190D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: -0.511D-03-0.142D-02 0.156D+00 0.844D-01-0.605D+00-0.489D+00 + Coeff: 0.185D+01 + Gap= 0.236 Goal= None Shift= 0.000 + RMSDP=5.27D-04 MaxDP=1.79D-02 DE=-3.50D-03 OVMax= 2.09D-02 + + Cycle 8 Pass 1 IDiag 1: + E= -534.297811745333 Delta-E= -0.003554084862 Rises=F Damp=F + DIIS: error= 2.47D-03 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -534.297811745333 IErMin= 8 ErrMin= 2.47D-03 + ErrMax= 2.47D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-04 BMatP= 1.15D-03 + IDIUse=3 WtCom= 9.75D-01 WtEn= 2.47D-02 + Coeff-Com: -0.490D-02 0.125D-01 0.121D-01-0.481D-01 0.548D+00-0.160D+01 + Coeff-Com: 0.660D+00 0.142D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.478D-02 0.121D-01 0.118D-01-0.469D-01 0.535D+00-0.156D+01 + Coeff: 0.644D+00 0.141D+01 + Gap= 0.238 Goal= None Shift= 0.000 + RMSDP=4.18D-04 MaxDP=1.17D-02 DE=-3.55D-03 OVMax= 1.79D-02 + + Cycle 9 Pass 1 IDiag 1: + E= -534.298631443570 Delta-E= -0.000819698236 Rises=F Damp=F + DIIS: error= 5.98D-04 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -534.298631443570 IErMin= 9 ErrMin= 5.98D-04 + ErrMax= 5.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-05 BMatP= 3.02D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.98D-03 + Coeff-Com: -0.113D-01 0.204D-01 0.222D-01-0.253D-01-0.963D-01 0.652D+00 + Coeff-Com: -0.489D+00-0.258D+00 0.119D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.112D-01 0.203D-01 0.220D-01-0.251D-01-0.958D-01 0.648D+00 + Coeff: -0.486D+00-0.257D+00 0.118D+01 + Gap= 0.239 Goal= None Shift= 0.000 + RMSDP=1.58D-04 MaxDP=5.70D-03 DE=-8.20D-04 OVMax= 6.28D-03 + + Cycle 10 Pass 1 IDiag 1: + E= -534.298594792940 Delta-E= 0.000036650629 Rises=F Damp=F + DIIS: error= 3.13D-04 at cycle 10 NSaved= 10. + NSaved=10 IEnMin= 9 EnMin= -534.298631443570 IErMin=10 ErrMin= 3.13D-04 + ErrMax= 3.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-06 BMatP= 1.33D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.13D-03 + Rare condition: small coef for last iteration: 0.000D+00 + Coeff-Com: -0.440D-02 0.848D-02 0.885D-03-0.152D-01-0.730D-01 0.715D-01 + Coeff-Com: 0.865D-02-0.448D-01 0.384D+00 0.664D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.440D-02 0.848D-02 0.885D-03-0.152D-01-0.730D-01 0.715D-01 + Coeff: 0.865D-02-0.448D-01 0.384D+00 0.664D+00 + Gap= 0.237 Goal= None Shift= 0.000 + RMSDP=1.19D-04 MaxDP=4.33D-03 DE= 3.67D-05 OVMax= 3.45D-03 + + Cycle 11 Pass 1 IDiag 1: + E= -534.298659580453 Delta-E= -0.000064787512 Rises=F Damp=F + DIIS: error= 2.01D-04 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -534.298659580453 IErMin=11 ErrMin= 2.01D-04 + ErrMax= 2.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-06 BMatP= 4.16D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.01D-03 + Coeff-Com: 0.101D-03 0.141D-03-0.493D-02-0.452D-02 0.199D-01 0.212D-01 + Coeff-Com: -0.829D-02-0.883D-01-0.168D+00 0.103D+00 0.113D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.101D-03 0.141D-03-0.492D-02-0.451D-02 0.198D-01 0.212D-01 + Coeff: -0.827D-02-0.882D-01-0.167D+00 0.103D+00 0.113D+01 + Gap= 0.237 Goal= None Shift= 0.000 + RMSDP=2.13D-05 MaxDP=7.97D-04 DE=-6.48D-05 OVMax= 1.34D-03 + + Cycle 12 Pass 1 IDiag 1: + E= -534.298662764716 Delta-E= -0.000003184264 Rises=F Damp=F + DIIS: error= 3.23D-05 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -534.298662764716 IErMin=12 ErrMin= 3.23D-05 + ErrMax= 3.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.27D-08 BMatP= 1.06D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.381D-03-0.651D-03-0.169D-02 0.920D-03 0.228D-01-0.390D-01 + Coeff-Com: 0.128D-01 0.151D-01-0.981D-01-0.462D-01 0.282D+00 0.852D+00 + Coeff: 0.381D-03-0.651D-03-0.169D-02 0.920D-03 0.228D-01-0.390D-01 + Coeff: 0.128D-01 0.151D-01-0.981D-01-0.462D-01 0.282D+00 0.852D+00 + Gap= 0.237 Goal= None Shift= 0.000 + RMSDP=4.00D-06 MaxDP=1.79D-04 DE=-3.18D-06 OVMax= 1.87D-04 + + Cycle 13 Pass 1 IDiag 1: + E= -534.298662859858 Delta-E= -0.000000095142 Rises=F Damp=F + DIIS: error= 5.93D-06 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -534.298662859858 IErMin=13 ErrMin= 5.93D-06 + ErrMax= 5.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-09 BMatP= 5.27D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.569D-04 0.890D-04-0.103D-03 0.440D-03 0.322D-02-0.627D-02 + Coeff-Com: -0.423D-02 0.137D-01 0.112D-01-0.933D-02-0.551D-01 0.683D-01 + Coeff-Com: 0.978D+00 + Coeff: -0.569D-04 0.890D-04-0.103D-03 0.440D-03 0.322D-02-0.627D-02 + Coeff: -0.423D-02 0.137D-01 0.112D-01-0.933D-02-0.551D-01 0.683D-01 + Coeff: 0.978D+00 + Gap= 0.237 Goal= None Shift= 0.000 + RMSDP=1.46D-06 MaxDP=5.42D-05 DE=-9.51D-08 OVMax= 5.97D-05 + + Cycle 14 Pass 1 IDiag 1: + E= -534.298662862205 Delta-E= -0.000000002347 Rises=F Damp=F + DIIS: error= 5.17D-06 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -534.298662862205 IErMin=14 ErrMin= 5.17D-06 + ErrMax= 5.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-09 BMatP= 2.67D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.177D-04 0.433D-04-0.909D-04-0.301D-03-0.101D-03 0.157D-02 + Coeff-Com: -0.622D-03-0.838D-03 0.144D-02 0.126D-02-0.333D-02-0.530D-01 + Coeff-Com: 0.687D-01 0.985D+00 + Coeff: -0.177D-04 0.433D-04-0.909D-04-0.301D-03-0.101D-03 0.157D-02 + Coeff: -0.622D-03-0.838D-03 0.144D-02 0.126D-02-0.333D-02-0.530D-01 + Coeff: 0.687D-01 0.985D+00 + Gap= 0.237 Goal= None Shift= 0.000 + RMSDP=5.12D-07 MaxDP=1.33D-05 DE=-2.35D-09 OVMax= 2.14D-05 + + Cycle 15 Pass 1 IDiag 1: + E= -534.298662864724 Delta-E= -0.000000002518 Rises=F Damp=F + DIIS: error= 2.12D-06 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -534.298662864724 IErMin=15 ErrMin= 2.12D-06 + ErrMax= 2.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-10 BMatP= 1.15D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.223D-05 0.550D-05 0.287D-05-0.121D-04-0.401D-04 0.617D-04 + Coeff-Com: 0.535D-03-0.236D-03-0.122D-02-0.872D-03 0.335D-02-0.106D-01 + Coeff-Com: -0.475D-01 0.148D-01 0.104D+01 + Coeff: -0.223D-05 0.550D-05 0.287D-05-0.121D-04-0.401D-04 0.617D-04 + Coeff: 0.535D-03-0.236D-03-0.122D-02-0.872D-03 0.335D-02-0.106D-01 + Coeff: -0.475D-01 0.148D-01 0.104D+01 + Gap= 0.237 Goal= None Shift= 0.000 + RMSDP=2.97D-07 MaxDP=8.66D-06 DE=-2.52D-09 OVMax= 1.16D-05 + + Cycle 16 Pass 1 IDiag 1: + E= -534.298662865083 Delta-E= -0.000000000359 Rises=F Damp=F + DIIS: error= 3.57D-07 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -534.298662865083 IErMin=16 ErrMin= 3.57D-07 + ErrMax= 3.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-12 BMatP= 2.68D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.167D-05 0.280D-05 0.450D-05 0.360D-05 0.428D-04-0.715D-04 + Coeff-Com: -0.925D-04 0.109D-03 0.151D-03-0.495D-03 0.756D-03 0.803D-03 + Coeff-Com: -0.298D-02-0.470D-01-0.334D-01 0.108D+01 + Coeff: -0.167D-05 0.280D-05 0.450D-05 0.360D-05 0.428D-04-0.715D-04 + Coeff: -0.925D-04 0.109D-03 0.151D-03-0.495D-03 0.756D-03 0.803D-03 + Coeff: -0.298D-02-0.470D-01-0.334D-01 0.108D+01 + Gap= 0.237 Goal= None Shift= 0.000 + RMSDP=7.53D-08 MaxDP=2.68D-06 DE=-3.59D-10 OVMax= 2.51D-06 + + Cycle 17 Pass 1 IDiag 1: + E= -534.298662865122 Delta-E= -0.000000000040 Rises=F Damp=F + DIIS: error= 3.80D-08 at cycle 17 NSaved= 17. + NSaved=17 IEnMin=17 EnMin= -534.298662865122 IErMin=17 ErrMin= 3.80D-08 + ErrMax= 3.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.89D-14 BMatP= 4.33D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.222D-06 0.286D-06 0.115D-05-0.257D-05-0.293D-05 0.179D-04 + Coeff-Com: -0.592D-04 0.777D-05 0.133D-03 0.210D-04-0.433D-03 0.115D-02 + Coeff-Com: 0.485D-02-0.163D-02-0.931D-01 0.106D-01 0.108D+01 + Coeff: -0.222D-06 0.286D-06 0.115D-05-0.257D-05-0.293D-05 0.179D-04 + Coeff: -0.592D-04 0.777D-05 0.133D-03 0.210D-04-0.433D-03 0.115D-02 + Coeff: 0.485D-02-0.163D-02-0.931D-01 0.106D-01 0.108D+01 + Gap= 0.237 Goal= None Shift= 0.000 + RMSDP=8.77D-09 MaxDP=2.74D-07 DE=-3.98D-11 OVMax= 4.25D-07 + + SCF Done: E(ROHF) = -534.298662865 A.U. after 17 cycles + NFock= 17 Conv=0.88D-08 -V/T= 2.0001 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 5.342379577435D+02 PE=-1.361961439744D+03 EE= 2.482365438013D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Fri Apr 5 04:25:54 2019, MaxMem= 13421772800 cpu: 91.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 4.19D-02 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 4.05D-04 + Largest core mixing into a valence orbital is 1.38D-04 + Largest valence mixing into a core orbital is 4.08D-04 + Largest core mixing into a valence orbital is 1.34D-04 + Range of M.O.s used for correlation: 7 96 + NBasis= 96 NAE= 13 NBE= 12 NFC= 6 NFV= 0 + NROrb= 90 NOA= 7 NOB= 6 NVA= 83 NVB= 84 + + **** Warning!!: The largest alpha MO coefficient is 0.10078723D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.10058627D+02 + + Singles contribution to E2= -0.4420879093D-02 + Leave Link 801 at Fri Apr 5 04:25:55 2019, MaxMem= 13421772800 cpu: 16.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 7 LenV= 13421333495 + LASXX= 609939 LTotXX= 609939 LenRXX= 609939 + LTotAB= 638221 MaxLAS= 4129650 LenRXY= 4129650 + NonZer= 4316130 LenScr= 6881280 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 11620869 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 6 LenV= 13421333495 + LASXX= 527923 LTotXX= 527923 LenRXX= 3539700 + LTotAB= 469200 MaxLAS= 3539700 LenRXY= 469200 + NonZer= 3699540 LenScr= 5963776 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 9972676 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 6. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1613560689D-01 E2= -0.5564022115D-01 + alpha-beta T2 = 0.8676656152D-01 E2= -0.2969987350D+00 + beta-beta T2 = 0.1532608310D-01 E2= -0.4348071867D-01 + ANorm= 0.1058584374D+01 + E2 = -0.4005405539D+00 EUMP2 = -0.53469920341907D+03 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.53429866287D+03 E(PMP2)= -0.53469920342D+03 + Leave Link 804 at Fri Apr 5 04:26:00 2019, MaxMem= 13421772800 cpu: 115.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=13630267. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + MP4(R+Q)= 0.31954200D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 9.9860306D-02 conv= 1.00D-05. + RLE energy= -0.3902663350 + E3= -0.21488285D-01 EROMP3= -0.53472069170D+03 + E4(SDQ)= -0.52152930D-02 ROMP4(SDQ)= -0.53472590700D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.38999143 E(Corr)= -534.68865430 + NORM(A)= 0.10547245D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 4.1931575D-01 conv= 1.00D-05. + RLE energy= -0.3961107742 + DE(Corr)= -0.41127897 E(CORR)= -534.70994184 Delta=-2.13D-02 + NORM(A)= 0.10567815D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 3.2038525D-01 conv= 1.00D-05. + RLE energy= -0.4081049126 + DE(Corr)= -0.41476136 E(CORR)= -534.71342423 Delta=-3.48D-03 + NORM(A)= 0.10626857D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 2.2252072D-01 conv= 1.00D-05. + RLE energy= -0.4608815248 + DE(Corr)= -0.41847725 E(CORR)= -534.71714012 Delta=-3.72D-03 + NORM(A)= 0.11310241D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 3.8389825D-01 conv= 1.00D-05. + RLE energy= -0.4542168107 + DE(Corr)= -0.44284150 E(CORR)= -534.74150436 Delta=-2.44D-02 + NORM(A)= 0.11353139D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 2.6682175D-01 conv= 1.00D-05. + RLE energy= -0.4299787287 + DE(Corr)= -0.44114993 E(CORR)= -534.73981279 Delta= 1.69D-03 + NORM(A)= 0.10950726D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 1.4432316D-02 conv= 1.00D-05. + RLE energy= -0.4308061867 + DE(Corr)= -0.43031217 E(CORR)= -534.72897504 Delta= 1.08D-02 + NORM(A)= 0.10977099D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 6.8777501D-03 conv= 1.00D-05. + RLE energy= -0.4306030789 + DE(Corr)= -0.43065166 E(CORR)= -534.72931453 Delta=-3.39D-04 + NORM(A)= 0.10974976D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 2.5333429D-03 conv= 1.00D-05. + RLE energy= -0.4305739089 + DE(Corr)= -0.43059405 E(CORR)= -534.72925691 Delta= 5.76D-05 + NORM(A)= 0.10974214D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 1.0865941D-03 conv= 1.00D-05. + RLE energy= -0.4305736902 + DE(Corr)= -0.43057565 E(CORR)= -534.72923851 Delta= 1.84D-05 + NORM(A)= 0.10974117D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 3.8845609D-04 conv= 1.00D-05. + RLE energy= -0.4305696416 + DE(Corr)= -0.43057018 E(CORR)= -534.72923305 Delta= 5.46D-06 + NORM(A)= 0.10974099D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 1.5250216D-04 conv= 1.00D-05. + RLE energy= -0.4305730822 + DE(Corr)= -0.43057186 E(CORR)= -534.72923473 Delta=-1.68D-06 + NORM(A)= 0.10974141D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 5.4136339D-05 conv= 1.00D-05. + RLE energy= -0.4305720633 + DE(Corr)= -0.43057207 E(CORR)= -534.72923493 Delta=-2.05D-07 + NORM(A)= 0.10974164D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 3.3167503D-05 conv= 1.00D-05. + RLE energy= -0.4305728216 + DE(Corr)= -0.43057257 E(CORR)= -534.72923543 Delta=-4.97D-07 + NORM(A)= 0.10974187D+01 + Iteration Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 1.1913243D-05 conv= 1.00D-05. + RLE energy= -0.4305728505 + DE(Corr)= -0.43057269 E(CORR)= -534.72923555 Delta=-1.20D-07 + NORM(A)= 0.10974203D+01 + Iteration Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 7.9182388D-06 conv= 1.00D-05. + RLE energy= -0.4305729660 + DE(Corr)= -0.43057290 E(CORR)= -534.72923577 Delta=-2.16D-07 + NORM(A)= 0.10974210D+01 + Iteration Nr. 17 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 120 + NAB= 42 NAA= 21 NBB= 15. + Norm of the A-vectors is 4.2481185D-06 conv= 1.00D-05. + RLE energy= -0.4305730647 + DE(Corr)= -0.43057299 E(CORR)= -534.72923586 Delta=-9.21D-08 + NORM(A)= 0.10974216D+01 + CI/CC converged in 17 iterations to DelEn=-9.21D-08 Conv= 1.00D-07 ErrA1= 4.25D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + BB 11 13 0.212586D+00 + Largest amplitude= 2.13D-01 + Time for triples= 65427.89 seconds. + T4(CCSD)= -0.21279491D-01 + T5(CCSD)= 0.22501584D-02 + CCSD(T)= -0.53474826519D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 05:16:02 2019, MaxMem= 13421772800 cpu: 68966.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (?A) (SG) + (?A) (?A) (?A) + Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (?B) (?B) + (?B) (PI) (PI) (SG) (PI) (PI) (?C) (?C) (?C) (?C) + (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (?D) + (?D) (?E) (?D) (?D) (?E) (?E) (PI) (PI) (SG) (?F) + (PHI) (PHI) (?F) (?F) (PI) (PI) (?G) (?G) (?G) + (?G) (PI) (PI) (?G) (?G) (PI) (PI) (PI) (PI) (PHI) + (PHI) (?H) (?H) (?H) (SG) (PI) (PI) (SG) (PI) + (PI) (SG) (SG) (?D) (?D) (?I) (?I) (?D) (?I) (?D) + (DLTA) (DLTA) (PI) (PI) (SG) (SG) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -104.91725 -20.70308 -10.63735 -8.10436 -8.10357 + Alpha occ. eigenvalues -- -8.10078 -1.46939 -1.06484 -0.73199 -0.66599 + Alpha occ. eigenvalues -- -0.65968 -0.48246 -0.45833 + Alpha virt. eigenvalues -- 0.06186 0.10792 0.10828 0.11074 0.15666 + Alpha virt. eigenvalues -- 0.18414 0.18696 0.19396 0.32686 0.32765 + Alpha virt. eigenvalues -- 0.32992 0.40975 0.41896 0.50662 0.59290 + Alpha virt. eigenvalues -- 0.59967 0.63485 0.69138 0.69148 0.73739 + Alpha virt. eigenvalues -- 0.76122 0.77452 0.88383 0.88388 0.90832 + Alpha virt. eigenvalues -- 0.93132 1.00054 1.08420 1.10408 1.12795 + Alpha virt. eigenvalues -- 1.14289 1.15911 1.15913 1.27417 1.27445 + Alpha virt. eigenvalues -- 1.49261 1.50266 1.71201 1.97668 2.04944 + Alpha virt. eigenvalues -- 2.04946 2.08628 2.08691 2.20295 2.23566 + Alpha virt. eigenvalues -- 2.31097 2.31319 2.34183 2.42120 2.46563 + Alpha virt. eigenvalues -- 2.47876 2.50814 2.50844 2.59190 2.60480 + Alpha virt. eigenvalues -- 2.91968 2.93092 3.02037 3.02038 3.05963 + Alpha virt. eigenvalues -- 3.05988 3.11284 3.29057 3.38253 3.40348 + Alpha virt. eigenvalues -- 3.51160 4.22346 4.28862 5.01440 6.32889 + Alpha virt. eigenvalues -- 6.40633 6.40642 6.51486 6.51878 6.68473 + 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0.00069 0.00034 0.00034 0.00000 + 84 13F+1 0.00025 0.00013 0.00013 0.00000 + 85 13F-1 0.00025 0.00013 0.00013 0.00000 + 86 13F+2 0.00001 0.00000 0.00000 0.00000 + 87 13F-2 0.00000 0.00000 0.00000 0.00000 + 88 13F+3 0.00002 0.00001 0.00001 0.00000 + 89 13F-3 0.00004 0.00004 0.00000 0.00003 + 90 14F 0 0.00153 0.00076 0.00076 0.00000 + 91 14F+1 0.00117 0.00058 0.00058 0.00000 + 92 14F-1 0.00232 0.00099 0.00132 -0.00033 + 93 14F+2 0.00001 0.00000 0.00000 0.00000 + 94 14F-2 0.00000 0.00000 0.00000 0.00000 + 95 14F+3 0.00001 0.00001 0.00001 0.00000 + 96 14F-3 0.00003 0.00002 0.00000 0.00002 + Condensed to atoms (all electrons): + 1 2 + 1 Cl 16.695266 0.010428 + 2 O 0.010428 8.283878 + Atomic-Atomic Spin Densities. + 1 2 + 1 Cl 0.166390 -0.079813 + 2 O -0.079813 0.993235 + Mulliken charges and spin densities: + 1 2 + 1 Cl 0.294306 0.086577 + 2 O -0.294306 0.913423 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Cl 0.294306 0.086577 + 2 O -0.294306 0.913423 + Electronic spatial extent (au): = 88.3323 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.7180 Tot= 0.7180 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -18.2469 YY= -17.1164 ZZ= -17.1704 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.7357 YY= 0.3949 ZZ= 0.3408 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 1.5690 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.8790 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.5826 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -18.5681 YYYY= -17.0537 ZZZZ= -68.1476 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -5.9369 XXZZ= -16.1965 YYZZ= -14.3333 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 4.518827533427D+01 E-N=-1.361961439846D+03 KE= 5.342379577435D+02 + Symmetry A1 KE= 4.347479413469D+02 + Symmetry A2 KE= 3.709338535127D-36 + Symmetry B1 KE= 5.101796826252D+01 + Symmetry B2 KE= 4.847204813406D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -104.917253 137.135962 + 2 O -20.703084 29.208539 + 3 O -10.637352 21.794682 + 4 O -8.104364 20.605518 + 5 O -8.103570 20.669301 + 6 O -8.100781 20.661345 + 7 O -1.469388 2.806260 + 8 O -1.064839 3.292145 + 9 O -0.731989 2.241325 + 10 O -0.665987 2.530866 + 11 O -0.659684 2.217570 + 12 O -0.482458 2.598358 + 13 O -0.458332 2.714219 + 14 V 0.061859 0.571337 + 15 V 0.107915 0.334215 + 16 V 0.108275 0.222211 + 17 V 0.110740 0.218510 + 18 V 0.156658 1.501737 + 19 V 0.184144 0.615052 + 20 V 0.186964 0.268551 + 21 V 0.193961 0.291701 + 22 V 0.326855 0.584621 + 23 V 0.327650 0.542182 + 24 V 0.329924 0.692100 + 25 V 0.409748 0.746590 + 26 V 0.418957 0.773772 + 27 V 0.506615 1.626091 + 28 V 0.592901 1.429998 + 29 V 0.599671 1.418116 + 30 V 0.634851 1.199621 + 31 V 0.691376 0.807086 + 32 V 0.691477 0.795164 + 33 V 0.737394 1.622357 + 34 V 0.761221 1.188171 + 35 V 0.774516 1.192625 + 36 V 0.883833 1.680424 + 37 V 0.883878 1.680288 + 38 V 0.908316 1.922334 + 39 V 0.931318 1.957956 + 40 V 1.000543 2.104355 + 41 V 1.084201 2.826638 + 42 V 1.104082 1.759311 + 43 V 1.127950 1.789936 + 44 V 1.142890 1.960650 + 45 V 1.159113 1.306996 + 46 V 1.159132 1.307337 + 47 V 1.274167 1.443568 + 48 V 1.274446 1.444467 + 49 V 1.492609 1.774496 + 50 V 1.502663 1.777503 + 51 V 1.712005 2.960580 + 52 V 1.976675 3.504497 + 53 V 2.049442 2.197631 + 54 V 2.049459 2.197623 + 55 V 2.086284 2.773570 + 56 V 2.086906 2.784225 + 57 V 2.202952 3.179181 + 58 V 2.235659 3.193440 + 59 V 2.310970 2.725271 + 60 V 2.313193 2.692421 + 61 V 2.341828 4.668524 + 62 V 2.421204 3.705458 + 63 V 2.465625 5.910701 + 64 V 2.478760 5.954181 + 65 V 2.508145 4.138754 + 66 V 2.508441 4.135832 + 67 V 2.591895 4.150146 + 68 V 2.604795 4.131319 + 69 V 2.919679 5.728001 + 70 V 2.930918 5.673021 + 71 V 3.020372 3.913005 + 72 V 3.020376 3.913066 + 73 V 3.059635 3.983867 + 74 V 3.059882 3.981388 + 75 V 3.112838 4.763721 + 76 V 3.290565 6.031321 + 77 V 3.382530 4.728425 + 78 V 3.403477 4.715888 + 79 V 3.511597 8.856498 + 80 V 4.223456 9.437855 + 81 V 4.288620 9.441739 + 82 V 5.014395 10.712381 + 83 V 6.328888 13.698345 + 84 V 6.406332 7.421728 + 85 V 6.406419 7.421725 + 86 V 6.514864 7.588512 + 87 V 6.518781 7.577064 + 88 V 6.684727 7.809681 + 89 V 6.723343 8.141513 + 90 V 6.732315 7.810179 + 91 V 6.927773 9.587292 + 92 V 6.928276 9.583311 + 93 V 7.126227 9.811572 + 94 V 7.185647 9.811092 + 95 V 7.574488 11.912942 + 96 V 11.321129 32.047369 + Total kinetic energy from orbitals= 5.369521769742D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Cl(35) 0.00000 0.00000 0.00000 0.00000 + 2 O(17) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.318607 0.559724 -0.241116 + 2 Atom -1.868620 3.728322 -1.859701 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.3186 -16.675 -5.950 -5.562 1.0000 0.0000 0.0000 + 1 Cl(35) Bbb -0.2411 -12.619 -4.503 -4.209 0.0000 0.0000 1.0000 + Bcc 0.5597 29.295 10.453 9.772 0.0000 1.0000 0.0000 + + Baa -1.8686 135.212 48.247 45.102 1.0000 0.0000 0.0000 + 2 O(17) Bbb -1.8597 134.567 48.017 44.887 0.0000 0.0000 1.0000 + Bcc 3.7283 -269.779 -96.264 -89.989 0.0000 1.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 05:16:03 2019, MaxMem= 13421772800 cpu: 13.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\Cl1O1(2)\LOOS\05-Apr- + 2019\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,2\Cl\O,1,1.59 + 262773\\Version=ES64L-G09RevD.01\HF=-534.2986629\MP2=-534.6992034\MP3= + -534.7206917\PUHF=-534.2986629\PMP2-0=-534.6992034\MP4SDQ=-534.725907\ + CCSD=-534.7292359\CCSD(T)=-534.7482652\RMSD=8.770e-09\PG=C*V [C*(O1Cl1 + )]\\@ + + + THE MORE POWERFUL THE METHOD, THE MORE CATASTROPHIC THE ERRORS. + -- M.D. KAMEN + Job cpu time: 0 days 19 hours 13 minutes 58.0 seconds. + File lengths (MBytes): RWF= 190 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 05:16:04 2019. diff --git a/G09/Large_core/Molecules/avtz/F2.out b/G09/Large_core/Molecules/avtz/F2.out new file mode 100644 index 0000000..8874001 --- /dev/null +++ b/G09/Large_core/Molecules/avtz/F2.out @@ -0,0 +1,5499 @@ + Entering Gaussian System, Link 0=g09 + Input=F2.inp + Output=F2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-124558.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 124559. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 05:16:04 2019, MaxMem= 13421772800 cpu: 3.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + F + F 1 FF + Variables: + FF 1.38793 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 19 19 + AtmWgt= 18.9984033 18.9984033 + NucSpn= 1 1 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 2.6288670 2.6288670 + AtZNuc= 9.0000000 9.0000000 + Leave Link 101 at Fri Apr 5 05:16:04 2019, MaxMem= 13421772800 cpu: 2.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 0 0.000000 0.000000 0.000000 + 2 9 0 0.000000 0.000000 1.387925 + --------------------------------------------------------------------- + Stoichiometry F2 + Framework group D*H[C*(F.F)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 0 0.000000 0.000000 0.693963 + 2 9 0 0.000000 0.000000 -0.693963 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 27.6183676 27.6183676 + Leave Link 202 at Fri Apr 5 05:16:04 2019, MaxMem= 13421772800 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 60 were deleted. + AO basis set (Overlap normalization): + Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.311399203773 + 0.1950000000D+05 0.5190024441D-03 + 0.2923000000D+04 0.4015781354D-02 + 0.6645000000D+03 0.2067746110D-01 + 0.1875000000D+03 0.8086901703D-01 + 0.6062000000D+02 0.2358075463D+00 + 0.2142000000D+02 0.4425823060D+00 + 0.7950000000D+01 0.3569628672D+00 + Atom F1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 1.311399203773 + 0.6645000000D+03 -0.3735980873D-04 + 0.1875000000D+03 -0.1277472297D-02 + 0.6062000000D+02 -0.1082201399D-01 + 0.2142000000D+02 -0.7004820894D-01 + 0.7950000000D+01 -0.1697466078D+00 + 0.8815000000D+00 0.1073026608D+01 + Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.311399203773 + 0.2257000000D+01 0.1000000000D+01 + Atom F1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.311399203773 + 0.3041000000D+00 0.1000000000D+01 + Atom F1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.311399203773 + 0.9158000000D-01 0.1000000000D+01 + Atom F1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 1.311399203773 + 0.4388000000D+02 0.4190462069D-01 + 0.9926000000D+01 0.2626978417D+00 + 0.2930000000D+01 0.7977593735D+00 + Atom F1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 1.311399203773 + 0.9132000000D+00 0.1000000000D+01 + Atom F1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 1.311399203773 + 0.2672000000D+00 0.1000000000D+01 + Atom F1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 1.311399203773 + 0.7361000000D-01 0.1000000000D+01 + Atom F1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 1.311399203773 + 0.3107000000D+01 0.1000000000D+01 + Atom F1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 1.311399203773 + 0.8550000000D+00 0.1000000000D+01 + Atom F1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 1.311399203773 + 0.2920000000D+00 0.1000000000D+01 + Atom F1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 1.311399203773 + 0.1917000000D+01 0.1000000000D+01 + Atom F1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 1.311399203773 + 0.7240000000D+00 0.1000000000D+01 + Atom F2 Shell 15 S 7 bf 47 - 47 0.000000000000 0.000000000000 -1.311399203773 + 0.1950000000D+05 0.5190024441D-03 + 0.2923000000D+04 0.4015781354D-02 + 0.6645000000D+03 0.2067746110D-01 + 0.1875000000D+03 0.8086901703D-01 + 0.6062000000D+02 0.2358075463D+00 + 0.2142000000D+02 0.4425823060D+00 + 0.7950000000D+01 0.3569628672D+00 + Atom F2 Shell 16 S 6 bf 48 - 48 0.000000000000 0.000000000000 -1.311399203773 + 0.6645000000D+03 -0.3735980873D-04 + 0.1875000000D+03 -0.1277472297D-02 + 0.6062000000D+02 -0.1082201399D-01 + 0.2142000000D+02 -0.7004820894D-01 + 0.7950000000D+01 -0.1697466078D+00 + 0.8815000000D+00 0.1073026608D+01 + Atom F2 Shell 17 S 1 bf 49 - 49 0.000000000000 0.000000000000 -1.311399203773 + 0.2257000000D+01 0.1000000000D+01 + Atom F2 Shell 18 S 1 bf 50 - 50 0.000000000000 0.000000000000 -1.311399203773 + 0.3041000000D+00 0.1000000000D+01 + Atom F2 Shell 19 S 1 bf 51 - 51 0.000000000000 0.000000000000 -1.311399203773 + 0.9158000000D-01 0.1000000000D+01 + Atom F2 Shell 20 P 3 bf 52 - 54 0.000000000000 0.000000000000 -1.311399203773 + 0.4388000000D+02 0.4190462069D-01 + 0.9926000000D+01 0.2626978417D+00 + 0.2930000000D+01 0.7977593735D+00 + Atom F2 Shell 21 P 1 bf 55 - 57 0.000000000000 0.000000000000 -1.311399203773 + 0.9132000000D+00 0.1000000000D+01 + Atom F2 Shell 22 P 1 bf 58 - 60 0.000000000000 0.000000000000 -1.311399203773 + 0.2672000000D+00 0.1000000000D+01 + Atom F2 Shell 23 P 1 bf 61 - 63 0.000000000000 0.000000000000 -1.311399203773 + 0.7361000000D-01 0.1000000000D+01 + Atom F2 Shell 24 D 1 bf 64 - 68 0.000000000000 0.000000000000 -1.311399203773 + 0.3107000000D+01 0.1000000000D+01 + Atom F2 Shell 25 D 1 bf 69 - 73 0.000000000000 0.000000000000 -1.311399203773 + 0.8550000000D+00 0.1000000000D+01 + Atom F2 Shell 26 D 1 bf 74 - 78 0.000000000000 0.000000000000 -1.311399203773 + 0.2920000000D+00 0.1000000000D+01 + Atom F2 Shell 27 F 1 bf 79 - 85 0.000000000000 0.000000000000 -1.311399203773 + 0.1917000000D+01 0.1000000000D+01 + Atom F2 Shell 28 F 1 bf 86 - 92 0.000000000000 0.000000000000 -1.311399203773 + 0.7240000000D+00 0.1000000000D+01 + There are 24 symmetry adapted cartesian basis functions of AG symmetry. + There are 5 symmetry adapted cartesian basis functions of B1G symmetry. + There are 13 symmetry adapted cartesian basis functions of B2G symmetry. + There are 13 symmetry adapted cartesian basis functions of B3G symmetry. + There are 5 symmetry adapted cartesian basis functions of AU symmetry. + There are 24 symmetry adapted cartesian basis functions of B1U symmetry. + There are 13 symmetry adapted cartesian basis functions of B2U symmetry. + There are 13 symmetry adapted cartesian basis functions of B3U symmetry. + There are 19 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of B1G symmetry. + There are 11 symmetry adapted basis functions of B2G symmetry. + There are 11 symmetry adapted basis functions of B3G symmetry. + There are 5 symmetry adapted basis functions of AU symmetry. + There are 19 symmetry adapted basis functions of B1U symmetry. + There are 11 symmetry adapted basis functions of B2U symmetry. + There are 11 symmetry adapted basis functions of B3U symmetry. + 92 basis functions, 144 primitive gaussians, 110 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 30.8830445249 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 05:16:04 2019, MaxMem= 13421772800 cpu: 2.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 92 RedAO= T EigKep= 1.08D-03 NBF= 19 5 11 11 5 19 11 11 + NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 19 5 11 11 5 19 11 11 + Leave Link 302 at Fri Apr 5 05:16:05 2019, MaxMem= 13421772800 cpu: 5.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 05:16:05 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 7.36D-02 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -198.717847961388 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) + Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) + (SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (DLTU) (DLTU) + (SGU) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIG) + (PIG) (SGG) (PIU) (PIU) (DLTG) (DLTG) (SGG) (PHIU) + (PHIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (PIG) + (PIG) (PHIG) (PHIG) (SGU) (PIU) (PIU) (DLTU) (DLTU) + (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (PIG) + (PIG) (SGU) (SGG) (PHIU) (PHIU) (DLTG) (DLTG) + (PHIG) (PHIG) (PIU) (PIU) (DLTU) (DLTU) (DLTG) + (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGU) (PIG) (PIG) + (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Fri Apr 5 05:16:05 2019, MaxMem= 13421772800 cpu: 8.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11195995. + IVT= 58590 IEndB= 58590 NGot= 13421772800 MDV= 13419359273 + LenX= 13419359273 LenY= 13419346732 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -198.719584138286 + DIIS: error= 6.37D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -198.719584138286 IErMin= 1 ErrMin= 6.37D-02 + ErrMax= 6.37D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-01 BMatP= 1.95D-01 + IDIUse=3 WtCom= 3.63D-01 WtEn= 6.37D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.751 Goal= None Shift= 0.000 + GapD= 0.751 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=1.36D-03 MaxDP=2.32D-02 OVMax= 3.75D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -198.756349949452 Delta-E= -0.036765811167 Rises=F Damp=F + DIIS: error= 7.54D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -198.756349949452 IErMin= 2 ErrMin= 7.54D-03 + ErrMax= 7.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-03 BMatP= 1.95D-01 + IDIUse=3 WtCom= 9.25D-01 WtEn= 7.54D-02 + Coeff-Com: -0.295D-01 0.103D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.273D-01 0.103D+01 + Gap= 0.742 Goal= None Shift= 0.000 + RMSDP=2.32D-04 MaxDP=2.92D-03 DE=-3.68D-02 OVMax= 1.08D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -198.757525173120 Delta-E= -0.001175223668 Rises=F Damp=F + DIIS: error= 1.65D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -198.757525173120 IErMin= 3 ErrMin= 1.65D-03 + ErrMax= 1.65D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-04 BMatP= 2.58D-03 + IDIUse=3 WtCom= 9.84D-01 WtEn= 1.65D-02 + Coeff-Com: -0.188D-01 0.215D+00 0.804D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.185D-01 0.211D+00 0.807D+00 + Gap= 0.738 Goal= None Shift= 0.000 + RMSDP=6.65D-05 MaxDP=9.62D-04 DE=-1.18D-03 OVMax= 2.52D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -198.757648040662 Delta-E= -0.000122867541 Rises=F Damp=F + DIIS: error= 4.79D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -198.757648040662 IErMin= 4 ErrMin= 4.79D-04 + ErrMax= 4.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-06 BMatP= 2.48D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.79D-03 + Coeff-Com: 0.458D-03-0.273D-01 0.113D-01 0.102D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.456D-03-0.271D-01 0.113D-01 0.102D+01 + Gap= 0.738 Goal= None Shift= 0.000 + RMSDP=1.56D-05 MaxDP=2.19D-04 DE=-1.23D-04 OVMax= 7.70D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -198.757651960307 Delta-E= -0.000003919646 Rises=F Damp=F + DIIS: error= 7.10D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -198.757651960307 IErMin= 5 ErrMin= 7.10D-05 + ErrMax= 7.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-07 BMatP= 5.77D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.792D-03-0.113D-01-0.336D-01 0.878D-01 0.956D+00 + Coeff: 0.792D-03-0.113D-01-0.336D-01 0.878D-01 0.956D+00 + Gap= 0.738 Goal= None Shift= 0.000 + RMSDP=3.30D-06 MaxDP=4.15D-05 DE=-3.92D-06 OVMax= 1.11D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -198.757652103700 Delta-E= -0.000000143392 Rises=F Damp=F + DIIS: error= 6.99D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -198.757652103700 IErMin= 6 ErrMin= 6.99D-06 + ErrMax= 6.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-09 BMatP= 1.61D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.163D-03 0.276D-02 0.704D-02-0.293D-01-0.217D+00 0.124D+01 + Coeff: -0.163D-03 0.276D-02 0.704D-02-0.293D-01-0.217D+00 0.124D+01 + Gap= 0.738 Goal= None Shift= 0.000 + RMSDP=4.63D-07 MaxDP=6.00D-06 DE=-1.43D-07 OVMax= 2.42D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -198.757652106542 Delta-E= -0.000000002842 Rises=F Damp=F + DIIS: error= 9.90D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -198.757652106542 IErMin= 7 ErrMin= 9.90D-07 + ErrMax= 9.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-11 BMatP= 2.09D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.191D-04-0.374D-03-0.710D-03 0.390D-02 0.292D-01-0.232D+00 + Coeff-Com: 0.120D+01 + Coeff: 0.191D-04-0.374D-03-0.710D-03 0.390D-02 0.292D-01-0.232D+00 + Coeff: 0.120D+01 + Gap= 0.738 Goal= None Shift= 0.000 + RMSDP=4.21D-08 MaxDP=7.04D-07 DE=-2.84D-09 OVMax= 2.58D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -198.757652106569 Delta-E= -0.000000000027 Rises=F Damp=F + DIIS: error= 4.84D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -198.757652106569 IErMin= 8 ErrMin= 4.84D-08 + ErrMax= 4.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-13 BMatP= 2.64D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.203D-05 0.419D-04 0.752D-04-0.404D-03-0.363D-02 0.305D-01 + Coeff-Com: -0.200D+00 0.117D+01 + Coeff: -0.203D-05 0.419D-04 0.752D-04-0.404D-03-0.363D-02 0.305D-01 + Coeff: -0.200D+00 0.117D+01 + Gap= 0.738 Goal= None Shift= 0.000 + RMSDP=3.07D-09 MaxDP=3.23D-08 DE=-2.68D-11 OVMax= 1.48D-07 + + SCF Done: E(ROHF) = -198.757652107 A.U. after 8 cycles + NFock= 8 Conv=0.31D-08 -V/T= 2.0012 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.985213089036D+02 PE=-5.380881126619D+02 EE= 1.099261071269D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 05:16:08 2019, MaxMem= 13421772800 cpu: 46.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 7.36D-02 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.05D-04 + Largest core mixing into a valence orbital is 2.28D-05 + Largest valence mixing into a core orbital is 1.05D-04 + Largest core mixing into a valence orbital is 2.28D-05 + Range of M.O.s used for correlation: 3 92 + NBasis= 92 NAE= 9 NBE= 9 NFC= 2 NFV= 0 + NROrb= 90 NOA= 7 NOB= 7 NVA= 83 NVB= 83 + + **** Warning!!: The largest alpha MO coefficient is 0.10580049D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.10580049D+02 + + Singles contribution to E2= -0.1880772135D-14 + Leave Link 801 at Fri Apr 5 05:16:08 2019, MaxMem= 13421772800 cpu: 14.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 13421367710 + LASXX= 305061 LTotXX= 305061 LenRXX= 624239 + LTotAB= 319178 MaxLAS= 2125620 LenRXY= 0 + NonZer= 929300 LenScr= 1966080 LnRSAI= 2125620 + LnScr1= 3670016 LExtra= 0 Total= 8385955 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 13421367710 + LASXX= 305061 LTotXX= 305061 LenRXX= 576392 + LTotAB= 271331 MaxLAS= 2125620 LenRXY= 0 + NonZer= 881453 LenScr= 1966080 LnRSAI= 2125620 + LnScr1= 3670016 LExtra= 0 Total= 8338108 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1359069499D-01 E2= -0.6720692896D-01 + alpha-beta T2 = 0.8254537380D-01 E2= -0.3987209143D+00 + beta-beta T2 = 0.1359069499D-01 E2= -0.6720692896D-01 + ANorm= 0.1053435695D+01 + E2 = -0.5331347722D+00 EUMP2 = -0.19929078687875D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.19875765211D+03 E(PMP2)= -0.19929078688D+03 + Leave Link 804 at Fri Apr 5 05:16:10 2019, MaxMem= 13421772800 cpu: 27.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=11107983. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.91803419D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 9.1502182D-02 conv= 1.00D-05. + RLE energy= -0.5219236013 + E3= 0.22716504D-02 EROMP3= -0.19928851523D+03 + E4(SDQ)= -0.72490871D-02 ROMP4(SDQ)= -0.19929576432D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.52168278 E(Corr)= -199.27933489 + NORM(A)= 0.10498276D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.4088192D-01 conv= 1.00D-05. + RLE energy= -0.5211800419 + DE(Corr)= -0.51959475 E(CORR)= -199.27724686 Delta= 2.09D-03 + NORM(A)= 0.10496560D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.0461980D-01 conv= 1.00D-05. + RLE energy= -0.5282055531 + DE(Corr)= -0.52440528 E(CORR)= -199.28205738 Delta=-4.81D-03 + NORM(A)= 0.10524068D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.3131830D-01 conv= 1.00D-05. + RLE energy= -0.5368241828 + DE(Corr)= -0.52717920 E(CORR)= -199.28483131 Delta=-2.77D-03 + NORM(A)= 0.10595759D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.8607573D-02 conv= 1.00D-05. + RLE energy= -0.5360957740 + DE(Corr)= -0.53733188 E(CORR)= -199.29498399 Delta=-1.02D-02 + NORM(A)= 0.10589089D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.8318360D-03 conv= 1.00D-05. + RLE energy= -0.5361672113 + DE(Corr)= -0.53601446 E(CORR)= -199.29366657 Delta= 1.32D-03 + NORM(A)= 0.10590455D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.4539845D-03 conv= 1.00D-05. + RLE energy= -0.5361523132 + DE(Corr)= -0.53615706 E(CORR)= -199.29380917 Delta=-1.43D-04 + NORM(A)= 0.10590505D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 8.6777083D-04 conv= 1.00D-05. + RLE energy= -0.5361623011 + DE(Corr)= -0.53616236 E(CORR)= -199.29381446 Delta=-5.29D-06 + NORM(A)= 0.10590491D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.9076180D-04 conv= 1.00D-05. + RLE energy= -0.5361583667 + DE(Corr)= -0.53615664 E(CORR)= -199.29380875 Delta= 5.71D-06 + NORM(A)= 0.10590484D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 9.2138882D-05 conv= 1.00D-05. + RLE energy= -0.5361590728 + DE(Corr)= -0.53615852 E(CORR)= -199.29381062 Delta=-1.87D-06 + NORM(A)= 0.10590491D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.3424283D-05 conv= 1.00D-05. + RLE energy= -0.5361587921 + DE(Corr)= -0.53615857 E(CORR)= -199.29381068 Delta=-5.15D-08 + NORM(A)= 0.10590494D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.8313499D-05 conv= 1.00D-05. + RLE energy= -0.5361589589 + DE(Corr)= -0.53615895 E(CORR)= -199.29381106 Delta=-3.82D-07 + NORM(A)= 0.10590496D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.9855110D-06 conv= 1.00D-05. + RLE energy= -0.5361589913 + DE(Corr)= -0.53615897 E(CORR)= -199.29381107 Delta=-1.72D-08 + NORM(A)= 0.10590497D+01 + CI/CC converged in 13 iterations to DelEn=-1.72D-08 Conv= 1.00D-07 ErrA1= 5.99D-06 Conv= 1.00D-05 + Largest amplitude= 8.84D-02 + Time for triples= 36164.18 seconds. + T4(CCSD)= -0.20161689D-01 + T5(CCSD)= 0.85814161D-03 + CCSD(T)= -0.19931311462D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 05:44:22 2019, MaxMem= 13421772800 cpu: 38958.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** 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0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -9.4801 YY= -9.4801 ZZ= -8.8280 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.2174 YY= -0.2174 ZZ= 0.4347 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -5.5252 YYYY= -5.5252 ZZZZ= -28.7824 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -1.8417 XXZZ= -6.4552 YYZZ= -6.4552 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 3.088304452486D+01 E-N=-5.380881128389D+02 KE= 1.985213089036D+02 + Symmetry AG KE= 8.805075659879D+01 + Symmetry B1G KE= 8.016666943314D-34 + Symmetry 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0.958977 1.430319 + 24 (DLTU)--V 1.030336 1.142284 + 25 (DLTU)--V 1.030336 1.142284 + 26 (SGU)--V 1.055217 1.791216 + 27 (PIG)--V 1.071842 1.876051 + 28 (PIG)--V 1.071842 1.876051 + 29 (PIU)--V 1.080734 2.545059 + 30 (PIU)--V 1.080734 2.545059 + 31 (SGU)--V 1.208021 2.447312 + 32 (SGG)--V 1.400355 2.979189 + 33 (PIG)--V 1.469380 1.971749 + 34 (PIG)--V 1.469380 1.971749 + 35 (SGG)--V 1.797547 3.518407 + 36 (PIU)--V 2.462647 3.315545 + 37 (PIU)--V 2.462647 3.315545 + 38 (DLTG)--V 2.581209 3.072626 + 39 (DLTG)--V 2.581209 3.072626 + 40 (SGG)--V 2.668851 3.800158 + 41 (PHIU)--V 2.749044 2.952381 + 42 (PHIU)--V 2.749044 2.952381 + 43 (DLTG)--V 2.854505 3.449522 + 44 (DLTG)--V 2.854505 3.449522 + 45 (DLTU)--V 2.887351 3.744841 + 46 (DLTU)--V 2.887351 3.744841 + 47 (SGU)--V 3.004504 5.183616 + 48 (PIG)--V 3.037217 3.828033 + 49 (PIG)--V 3.037217 3.828033 + 50 (PHIG)--V 3.051304 3.256769 + 51 (PHIG)--V 3.051304 3.256769 + 52 (SGU)--V 3.266984 3.839866 + 53 (PIU)--V 3.406495 3.933888 + 54 (PIU)--V 3.406495 3.933888 + 55 (DLTU)--V 3.573084 3.821095 + 56 (DLTU)--V 3.573084 3.821095 + 57 (SGG)--V 3.827894 6.340690 + 58 (SGU)--V 3.889722 6.901465 + 59 (PIG)--V 4.230118 5.189876 + 60 (PIG)--V 4.230118 5.189876 + 61 (PIU)--V 5.157133 11.886308 + 62 (PIU)--V 5.157133 11.886308 + 63 (SGG)--V 5.349123 11.832910 + 64 (PIG)--V 5.373491 11.845803 + 65 (PIG)--V 5.373491 11.845803 + 66 (SGU)--V 6.916707 12.967953 + 67 (SGG)--V 8.492165 10.990056 + 68 (PHIU)--V 8.707072 10.095951 + 69 (PHIU)--V 8.707072 10.095951 + 70 (DLTG)--V 8.746257 10.192770 + 71 (DLTG)--V 8.746257 10.192770 + 72 (PHIG)--V 8.824517 10.216003 + 73 (PHIG)--V 8.824517 10.216003 + 74 (PIU)--V 8.896163 10.458647 + 75 (PIU)--V 8.896163 10.458647 + 76 (DLTU)--V 8.958463 10.408461 + 77 (DLTU)--V 8.958463 10.408461 + 78 (DLTG)--V 9.159424 12.765307 + 79 (DLTG)--V 9.159424 12.765307 + 80 (PIU)--V 9.161907 12.731356 + 81 (PIU)--V 9.161907 12.731356 + 82 (SGU)--V 9.195137 11.721424 + 83 (PIG)--V 9.227675 10.735661 + 84 (PIG)--V 9.227675 10.735661 + 85 (DLTU)--V 9.285406 12.885854 + 86 (DLTU)--V 9.285406 12.885854 + 87 (SGG)--V 9.549529 15.023862 + 88 (PIG)--V 9.698349 13.284440 + 89 (PIG)--V 9.698349 13.284440 + 90 (SGU)--V 10.356678 14.049978 + 91 (SGG)--V 12.569036 34.087746 + 92 (SGU)--V 15.570838 44.681097 + Total kinetic energy from orbitals= 1.985213089036D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 F(19) 0.00000 0.00000 0.00000 0.00000 + 2 F(19) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 05:44:23 2019, MaxMem= 13421772800 cpu: 7.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\F2\LOOS\05-Apr-2019\0 + \\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\F\F,1,1.38792514\ + \Version=ES64L-G09RevD.01\State=1-SGG\HF=-198.7576521\MP2=-199.2907869 + \MP3=-199.2885152\PUHF=-198.7576521\PMP2-0=-199.2907869\MP4SDQ=-199.29 + 57643\CCSD=-199.2938111\CCSD(T)=-199.3131146\RMSD=3.073e-09\PG=D*H [C* + (F1.F1)]\\@ + + + IT IS WELL TO REMEMBER THAT MAN IS A PART OF NATURE AND THAT HIS WORKS, + WHATEVER THEY MAY BE, ARE NO MORE "UNNATURAL" THAN + THE FLIGHT OF AN EAGLE OR THE PASSAGE OF A TORNADO. + + -- CHARLES MCCARRY IN "THE GREAT SOUTHWEST" + Job cpu time: 0 days 10 hours 51 minutes 23.0 seconds. + File lengths (MBytes): RWF= 111 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 05:44:23 2019. diff --git a/G09/Large_core/Molecules/avtz/H2CO.out b/G09/Large_core/Molecules/avtz/H2CO.out new file mode 100644 index 0000000..ac97512 --- /dev/null +++ b/G09/Large_core/Molecules/avtz/H2CO.out @@ -0,0 +1,11119 @@ + Entering Gaussian System, Link 0=g09 + Input=H2CO.inp + Output=H2CO.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-124980.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 124981. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 05:44:23 2019, MaxMem= 13421772800 cpu: 2.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + O + C 1 RCO + H 2 RH 1 THETA + H 2 RH 1 THETA 3 180. 0 + Variables: + RCO 1.19996 + THETA 122.47953 + RH 1.11087 + + NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 + IAtWgt= 16 12 1 1 + AtmWgt= 15.9949146 12.0000000 1.0078250 1.0078250 + NucSpn= 0 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 + AtZNuc= 8.0000000 6.0000000 1.0000000 1.0000000 + Leave Link 101 at Fri Apr 5 05:44:23 2019, MaxMem= 13421772800 cpu: 1.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + 2 6 0 0.000000 0.000000 1.199960 + 3 1 0 0.937109 0.000000 1.796494 + 4 1 0 -0.937109 0.000000 1.796494 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 + 1 O 0.000000 + 2 C 1.199960 0.000000 + 3 H 2.026219 1.110868 0.000000 + 4 H 2.026219 1.110868 1.874219 0.000000 + Stoichiometry CH2O + Framework group C2V[C2(CO),SGV(H2)] + Deg. of freedom 3 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.674547 + 2 6 0 0.000000 0.000000 -0.525413 + 3 1 0 0.000000 0.937109 -1.121947 + 4 1 0 0.000000 -0.937109 -1.121947 + --------------------------------------------------------------------- + Rotational constants (GHZ): 285.5101038 38.9857334 34.3018908 + Leave Link 202 at Fri Apr 5 05:44:23 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 82 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.274708188799 + 0.1533000000D+05 0.5198089434D-03 + 0.2299000000D+04 0.4020256215D-02 + 0.5224000000D+03 0.2071282673D-01 + 0.1473000000D+03 0.8101055358D-01 + 0.4755000000D+02 0.2359629851D+00 + 0.1676000000D+02 0.4426534455D+00 + 0.6207000000D+01 0.3570644227D+00 + Atom O1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 1.274708188799 + 0.5224000000D+03 -0.4421150084D-04 + 0.1473000000D+03 -0.1225910413D-02 + 0.4755000000D+02 -0.1055177248D-01 + 0.1676000000D+02 -0.6744526326D-01 + 0.6207000000D+01 -0.1711986073D+00 + 0.6882000000D+00 0.1073298561D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.274708188799 + 0.1752000000D+01 0.1000000000D+01 + Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.274708188799 + 0.2384000000D+00 0.1000000000D+01 + Atom O1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.274708188799 + 0.7376000000D-01 0.1000000000D+01 + Atom O1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 1.274708188799 + 0.3446000000D+02 0.4116348957D-01 + 0.7749000000D+01 0.2577628359D+00 + 0.2280000000D+01 0.8024192744D+00 + Atom O1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 1.274708188799 + 0.7156000000D+00 0.1000000000D+01 + Atom O1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 1.274708188799 + 0.2140000000D+00 0.1000000000D+01 + Atom O1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 1.274708188799 + 0.5974000000D-01 0.1000000000D+01 + Atom O1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 1.274708188799 + 0.2314000000D+01 0.1000000000D+01 + Atom O1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 1.274708188799 + 0.6450000000D+00 0.1000000000D+01 + Atom O1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 1.274708188799 + 0.2140000000D+00 0.1000000000D+01 + Atom O1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 1.274708188799 + 0.1428000000D+01 0.1000000000D+01 + Atom O1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 1.274708188799 + 0.5000000000D+00 0.1000000000D+01 + Atom C2 Shell 15 S 7 bf 47 - 47 0.000000000000 0.000000000000 -0.992886712345 + 0.8236000000D+04 0.5419783203D-03 + 0.1235000000D+04 0.4192873817D-02 + 0.2808000000D+03 0.2152216205D-01 + 0.7927000000D+02 0.8353432195D-01 + 0.2559000000D+02 0.2395828457D+00 + 0.8997000000D+01 0.4428528419D+00 + 0.3319000000D+01 0.3517995618D+00 + Atom C2 Shell 16 S 6 bf 48 - 48 0.000000000000 0.000000000000 -0.992886712345 + 0.2808000000D+03 -0.5949224937D-04 + 0.7927000000D+02 -0.1148158310D-02 + 0.2559000000D+02 -0.1001913745D-01 + 0.8997000000D+01 -0.6121949230D-01 + 0.3319000000D+01 -0.1732698541D+00 + 0.3643000000D+00 0.1072915192D+01 + Atom C2 Shell 17 S 1 bf 49 - 49 0.000000000000 0.000000000000 -0.992886712345 + 0.9059000000D+00 0.1000000000D+01 + Atom C2 Shell 18 S 1 bf 50 - 50 0.000000000000 0.000000000000 -0.992886712345 + 0.1285000000D+00 0.1000000000D+01 + Atom C2 Shell 19 S 1 bf 51 - 51 0.000000000000 0.000000000000 -0.992886712345 + 0.4402000000D-01 0.1000000000D+01 + Atom C2 Shell 20 P 3 bf 52 - 54 0.000000000000 0.000000000000 -0.992886712345 + 0.1871000000D+02 0.3942638716D-01 + 0.4133000000D+01 0.2440889849D+00 + 0.1200000000D+01 0.8154920089D+00 + Atom C2 Shell 21 P 1 bf 55 - 57 0.000000000000 0.000000000000 -0.992886712345 + 0.3827000000D+00 0.1000000000D+01 + Atom C2 Shell 22 P 1 bf 58 - 60 0.000000000000 0.000000000000 -0.992886712345 + 0.1209000000D+00 0.1000000000D+01 + Atom C2 Shell 23 P 1 bf 61 - 63 0.000000000000 0.000000000000 -0.992886712345 + 0.3569000000D-01 0.1000000000D+01 + Atom C2 Shell 24 D 1 bf 64 - 68 0.000000000000 0.000000000000 -0.992886712345 + 0.1097000000D+01 0.1000000000D+01 + Atom C2 Shell 25 D 1 bf 69 - 73 0.000000000000 0.000000000000 -0.992886712345 + 0.3180000000D+00 0.1000000000D+01 + Atom C2 Shell 26 D 1 bf 74 - 78 0.000000000000 0.000000000000 -0.992886712345 + 0.1000000000D+00 0.1000000000D+01 + Atom C2 Shell 27 F 1 bf 79 - 85 0.000000000000 0.000000000000 -0.992886712345 + 0.7610000000D+00 0.1000000000D+01 + Atom C2 Shell 28 F 1 bf 86 - 92 0.000000000000 0.000000000000 -0.992886712345 + 0.2680000000D+00 0.1000000000D+01 + Atom H3 Shell 29 S 3 bf 93 - 93 0.000000000000 1.770880095692 -2.120172618162 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H3 Shell 30 S 1 bf 94 - 94 0.000000000000 1.770880095692 -2.120172618162 + 0.3258000000D+00 0.1000000000D+01 + Atom H3 Shell 31 S 1 bf 95 - 95 0.000000000000 1.770880095692 -2.120172618162 + 0.1027000000D+00 0.1000000000D+01 + Atom H3 Shell 32 S 1 bf 96 - 96 0.000000000000 1.770880095692 -2.120172618162 + 0.2526000000D-01 0.1000000000D+01 + Atom H3 Shell 33 P 1 bf 97 - 99 0.000000000000 1.770880095692 -2.120172618162 + 0.1407000000D+01 0.1000000000D+01 + Atom H3 Shell 34 P 1 bf 100 - 102 0.000000000000 1.770880095692 -2.120172618162 + 0.3880000000D+00 0.1000000000D+01 + Atom H3 Shell 35 P 1 bf 103 - 105 0.000000000000 1.770880095692 -2.120172618162 + 0.1020000000D+00 0.1000000000D+01 + Atom H3 Shell 36 D 1 bf 106 - 110 0.000000000000 1.770880095692 -2.120172618162 + 0.1057000000D+01 0.1000000000D+01 + Atom H3 Shell 37 D 1 bf 111 - 115 0.000000000000 1.770880095692 -2.120172618162 + 0.2470000000D+00 0.1000000000D+01 + Atom H4 Shell 38 S 3 bf 116 - 116 0.000000000000 -1.770880095692 -2.120172618162 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H4 Shell 39 S 1 bf 117 - 117 0.000000000000 -1.770880095692 -2.120172618162 + 0.3258000000D+00 0.1000000000D+01 + Atom H4 Shell 40 S 1 bf 118 - 118 0.000000000000 -1.770880095692 -2.120172618162 + 0.1027000000D+00 0.1000000000D+01 + Atom H4 Shell 41 S 1 bf 119 - 119 0.000000000000 -1.770880095692 -2.120172618162 + 0.2526000000D-01 0.1000000000D+01 + Atom H4 Shell 42 P 1 bf 120 - 122 0.000000000000 -1.770880095692 -2.120172618162 + 0.1407000000D+01 0.1000000000D+01 + Atom H4 Shell 43 P 1 bf 123 - 125 0.000000000000 -1.770880095692 -2.120172618162 + 0.3880000000D+00 0.1000000000D+01 + Atom H4 Shell 44 P 1 bf 126 - 128 0.000000000000 -1.770880095692 -2.120172618162 + 0.1020000000D+00 0.1000000000D+01 + Atom H4 Shell 45 D 1 bf 129 - 133 0.000000000000 -1.770880095692 -2.120172618162 + 0.1057000000D+01 0.1000000000D+01 + Atom H4 Shell 46 D 1 bf 134 - 138 0.000000000000 -1.770880095692 -2.120172618162 + 0.2470000000D+00 0.1000000000D+01 + There are 66 symmetry adapted cartesian basis functions of A1 symmetry. + There are 17 symmetry adapted cartesian basis functions of A2 symmetry. + There are 33 symmetry adapted cartesian basis functions of B1 symmetry. + There are 44 symmetry adapted cartesian basis functions of B2 symmetry. + There are 54 symmetry adapted basis functions of A1 symmetry. + There are 17 symmetry adapted basis functions of A2 symmetry. + There are 29 symmetry adapted basis functions of B1 symmetry. + There are 38 symmetry adapted basis functions of B2 symmetry. + 138 basis functions, 198 primitive gaussians, 160 cartesian basis functions + 8 alpha electrons 8 beta electrons + nuclear repulsion energy 31.3451521897 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 05:44:23 2019, MaxMem= 13421772800 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 138 RedAO= T EigKep= 9.98D-05 NBF= 54 17 29 38 + NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 54 17 29 38 + Leave Link 302 at Fri Apr 5 05:44:24 2019, MaxMem= 13421772800 cpu: 4.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 05:44:24 2019, MaxMem= 13421772800 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -113.995599427413 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) + Virtual (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) + (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A2) + (B2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) + (B2) (A2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) + (B1) (A1) (B1) (A2) (B2) (B2) (A1) (A2) (A1) (B1) + (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (B2) + (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A2) (A1) + (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) + (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A2) (A1) + (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) + (A1) (B1) (A2) (A1) (B2) (B1) (B1) (B2) (A1) (A2) + (B2) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A2) (A1) + (B1) (A2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A1) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Fri Apr 5 05:44:24 2019, MaxMem= 13421772800 cpu: 5.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=57811758. + IVT= 100630 IEndB= 100630 NGot= 13421772800 MDV= 13398270339 + LenX= 13398270339 LenY= 13398244298 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -113.838417497744 + DIIS: error= 4.06D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -113.838417497744 IErMin= 1 ErrMin= 4.06D-02 + ErrMax= 4.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-01 BMatP= 2.04D-01 + IDIUse=3 WtCom= 5.94D-01 WtEn= 4.06D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.421 Goal= None Shift= 0.000 + GapD= 0.421 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=1.69D-03 MaxDP=4.32D-02 OVMax= 1.11D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -113.894218810636 Delta-E= -0.055801312892 Rises=F Damp=F + DIIS: error= 1.92D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -113.894218810636 IErMin= 2 ErrMin= 1.92D-02 + ErrMax= 1.92D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-02 BMatP= 2.04D-01 + IDIUse=3 WtCom= 8.08D-01 WtEn= 1.92D-01 + Coeff-Com: 0.200D+00 0.800D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.162D+00 0.838D+00 + Gap= 0.509 Goal= None Shift= 0.000 + RMSDP=7.80D-04 MaxDP=2.79D-02 DE=-5.58D-02 OVMax= 6.47D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -113.909057754813 Delta-E= -0.014838944178 Rises=F Damp=F + DIIS: error= 1.13D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -113.909057754813 IErMin= 3 ErrMin= 1.13D-02 + ErrMax= 1.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-03 BMatP= 3.07D-02 + IDIUse=3 WtCom= 8.87D-01 WtEn= 1.13D-01 + Coeff-Com: -0.250D-01 0.315D+00 0.710D+00 + Coeff-En: 0.000D+00 0.884D-01 0.912D+00 + Coeff: -0.222D-01 0.290D+00 0.733D+00 + Gap= 0.471 Goal= None Shift= 0.000 + RMSDP=2.57D-04 MaxDP=8.41D-03 DE=-1.48D-02 OVMax= 2.87D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -113.913797994542 Delta-E= -0.004740239728 Rises=F Damp=F + DIIS: error= 1.66D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -113.913797994542 IErMin= 4 ErrMin= 1.66D-03 + ErrMax= 1.66D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-04 BMatP= 7.62D-03 + IDIUse=3 WtCom= 9.83D-01 WtEn= 1.66D-02 + Coeff-Com: -0.900D-02 0.412D-01 0.185D+00 0.783D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.885D-02 0.405D-01 0.181D+00 0.787D+00 + Gap= 0.467 Goal= None Shift= 0.000 + RMSDP=4.17D-05 MaxDP=1.16D-03 DE=-4.74D-03 OVMax= 3.51D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -113.913919289903 Delta-E= -0.000121295361 Rises=F Damp=F + DIIS: error= 3.85D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -113.913919289903 IErMin= 5 ErrMin= 3.85D-04 + ErrMax= 3.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-06 BMatP= 1.48D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.85D-03 + Coeff-Com: 0.267D-02-0.259D-01-0.760D-01-0.127D+00 0.123D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.266D-02-0.258D-01-0.757D-01-0.126D+00 0.123D+01 + Gap= 0.468 Goal= None Shift= 0.000 + RMSDP=1.81D-05 MaxDP=5.76D-04 DE=-1.21D-04 OVMax= 1.77D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -113.913929914244 Delta-E= -0.000010624342 Rises=F Damp=F + DIIS: error= 1.06D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -113.913929914244 IErMin= 6 ErrMin= 1.06D-04 + ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-07 BMatP= 4.47D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 + Coeff-Com: -0.263D-03 0.395D-02 0.136D-01-0.178D-01-0.321D+00 0.132D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.263D-03 0.394D-02 0.136D-01-0.178D-01-0.320D+00 0.132D+01 + Gap= 0.468 Goal= None Shift= 0.000 + RMSDP=6.19D-06 MaxDP=1.88D-04 DE=-1.06D-05 OVMax= 6.96D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -113.913931330115 Delta-E= -0.000001415870 Rises=F Damp=F + DIIS: error= 4.27D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -113.913931330115 IErMin= 7 ErrMin= 4.27D-05 + ErrMax= 4.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-08 BMatP= 5.00D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.165D-03 0.107D-02 0.253D-02 0.895D-02 0.462D-01-0.680D+00 + Coeff-Com: 0.162D+01 + Coeff: -0.165D-03 0.107D-02 0.253D-02 0.895D-02 0.462D-01-0.680D+00 + Coeff: 0.162D+01 + Gap= 0.468 Goal= None Shift= 0.000 + RMSDP=2.90D-06 MaxDP=8.97D-05 DE=-1.42D-06 OVMax= 3.90D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -113.913931550459 Delta-E= -0.000000220344 Rises=F Damp=F + DIIS: error= 6.06D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -113.913931550459 IErMin= 8 ErrMin= 6.06D-06 + ErrMax= 6.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-09 BMatP= 6.65D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.674D-04-0.652D-03-0.170D-02-0.368D-02 0.131D-01 0.130D+00 + Coeff-Com: -0.518D+00 0.138D+01 + Coeff: 0.674D-04-0.652D-03-0.170D-02-0.368D-02 0.131D-01 0.130D+00 + Coeff: -0.518D+00 0.138D+01 + Gap= 0.468 Goal= None Shift= 0.000 + RMSDP=4.95D-07 MaxDP=1.26D-05 DE=-2.20D-07 OVMax= 5.85D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -113.913931556281 Delta-E= -0.000000005822 Rises=F Damp=F + DIIS: error= 1.27D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -113.913931556281 IErMin= 9 ErrMin= 1.27D-06 + ErrMax= 1.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.99D-11 BMatP= 2.33D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.882D-05 0.105D-03 0.360D-03 0.457D-03-0.559D-02-0.445D-02 + Coeff-Com: 0.665D-01-0.362D+00 0.130D+01 + Coeff: -0.882D-05 0.105D-03 0.360D-03 0.457D-03-0.559D-02-0.445D-02 + Coeff: 0.665D-01-0.362D+00 0.130D+01 + Gap= 0.468 Goal= None Shift= 0.000 + RMSDP=7.44D-08 MaxDP=2.43D-06 DE=-5.82D-09 OVMax= 6.98D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -113.913931556421 Delta-E= -0.000000000140 Rises=F Damp=F + DIIS: error= 1.89D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -113.913931556421 IErMin=10 ErrMin= 1.89D-07 + ErrMax= 1.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-12 BMatP= 7.99D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.349D-07-0.403D-05-0.365D-04 0.259D-05 0.855D-03-0.161D-02 + Coeff-Com: -0.251D-02 0.513D-01-0.327D+00 0.128D+01 + Coeff: -0.349D-07-0.403D-05-0.365D-04 0.259D-05 0.855D-03-0.161D-02 + Coeff: -0.251D-02 0.513D-01-0.327D+00 0.128D+01 + Gap= 0.468 Goal= None Shift= 0.000 + RMSDP=1.31D-08 MaxDP=4.70D-07 DE=-1.40D-10 OVMax= 1.24D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -113.913931556426 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 3.21D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -113.913931556426 IErMin=11 ErrMin= 3.21D-08 + ErrMax= 3.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-14 BMatP= 1.76D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.135D-06-0.146D-05-0.175D-07-0.120D-04-0.310D-04 0.519D-03 + Coeff-Com: -0.175D-02 0.274D-02 0.639D-02-0.172D+00 0.116D+01 + Coeff: 0.135D-06-0.146D-05-0.175D-07-0.120D-04-0.310D-04 0.519D-03 + Coeff: -0.175D-02 0.274D-02 0.639D-02-0.172D+00 0.116D+01 + Gap= 0.468 Goal= None Shift= 0.000 + RMSDP=2.81D-09 MaxDP=6.74D-08 DE=-5.31D-12 OVMax= 1.67D-07 + + SCF Done: E(ROHF) = -113.913931556 A.U. after 11 cycles + NFock= 11 Conv=0.28D-08 -V/T= 2.0019 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.137012409008D+02 PE=-3.311516389490D+02 EE= 7.219131430215D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 05:44:26 2019, MaxMem= 13421772800 cpu: 40.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.00D-04 + Largest core mixing into a valence orbital is 2.97D-05 + Largest valence mixing into a core orbital is 2.00D-04 + Largest core mixing into a valence orbital is 2.97D-05 + Range of M.O.s used for correlation: 3 138 + NBasis= 138 NAE= 8 NBE= 8 NFC= 2 NFV= 0 + NROrb= 136 NOA= 6 NOB= 6 NVA= 130 NVB= 130 + + **** Warning!!: The largest alpha MO coefficient is 0.33362272D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.33362272D+02 + + Singles contribution to E2= -0.1132009596D-14 + Leave Link 801 at Fri Apr 5 05:44:26 2019, MaxMem= 13421772800 cpu: 11.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 6 LenV= 13421072478 + LASXX= 1861734 LTotXX= 1861734 LenRXX= 3776984 + LTotAB= 1915250 MaxLAS= 8059632 LenRXY= 0 + NonZer= 5638718 LenScr= 8912896 LnRSAI= 8059632 + LnScr1= 12582912 LExtra= 0 Total= 33332424 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 6. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 6 LenV= 13421072478 + LASXX= 1861734 LTotXX= 1861734 LenRXX= 3608569 + LTotAB= 1746835 MaxLAS= 8059632 LenRXY= 0 + NonZer= 5470303 LenScr= 8650752 LnRSAI= 8059632 + LnScr1= 12582912 LExtra= 0 Total= 32901865 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 6. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1371286077D-01 E2= -0.4798401138D-01 + alpha-beta T2 = 0.8486800836D-01 E2= -0.3061462971D+00 + beta-beta T2 = 0.1371286077D-01 E2= -0.4798401138D-01 + ANorm= 0.1054653370D+01 + E2 = -0.4021143198D+00 EUMP2 = -0.11431604587628D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.11391393156D+03 E(PMP2)= -0.11431604588D+03 + Leave Link 804 at Fri Apr 5 05:44:29 2019, MaxMem= 13421772800 cpu: 55.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=57712766. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + MP4(R+Q)= 0.13024109D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 8.2230342D-02 conv= 1.00D-05. + RLE energy= -0.3934690831 + E3= -0.41889208D-02 EROMP3= -0.11432023480D+03 + E4(SDQ)= -0.65560785D-02 ROMP4(SDQ)= -0.11432679088D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.39327913 E(Corr)= -114.30721069 + NORM(A)= 0.10515519D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 4.1409703D-01 conv= 1.00D-05. + RLE energy= -0.3944823012 + DE(Corr)= -0.39719593 E(CORR)= -114.31112749 Delta=-3.92D-03 + NORM(A)= 0.10518815D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 3.1593550D-01 conv= 1.00D-05. + RLE energy= -0.4014932660 + DE(Corr)= -0.40042052 E(CORR)= -114.31435207 Delta=-3.22D-03 + NORM(A)= 0.10550459D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 2.2680009D-01 conv= 1.00D-05. + RLE energy= -0.4124110732 + DE(Corr)= -0.40342210 E(CORR)= -114.31735366 Delta=-3.00D-03 + NORM(A)= 0.10639655D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 3.9822555D-02 conv= 1.00D-05. + RLE energy= -0.4104709836 + DE(Corr)= -0.41236408 E(CORR)= -114.32629564 Delta=-8.94D-03 + NORM(A)= 0.10623763D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 2.1648444D-02 conv= 1.00D-05. + RLE energy= -0.4113722823 + DE(Corr)= -0.41061898 E(CORR)= -114.32455054 Delta= 1.75D-03 + NORM(A)= 0.10633757D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 1.8799904D-03 conv= 1.00D-05. + RLE energy= -0.4113591273 + DE(Corr)= -0.41136248 E(CORR)= -114.32529404 Delta=-7.44D-04 + NORM(A)= 0.10633967D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 9.8830632D-04 conv= 1.00D-05. + RLE energy= -0.4113613732 + DE(Corr)= -0.41136590 E(CORR)= -114.32529746 Delta=-3.42D-06 + NORM(A)= 0.10633958D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 3.7911000D-04 conv= 1.00D-05. + RLE energy= -0.4113613303 + DE(Corr)= -0.41135964 E(CORR)= -114.32529120 Delta= 6.26D-06 + NORM(A)= 0.10633960D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 1.0250357D-04 conv= 1.00D-05. + RLE energy= -0.4113603333 + DE(Corr)= -0.41136031 E(CORR)= -114.32529186 Delta=-6.65D-07 + NORM(A)= 0.10633963D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 4.9225289D-05 conv= 1.00D-05. + RLE energy= -0.4113606103 + DE(Corr)= -0.41136051 E(CORR)= -114.32529207 Delta=-2.05D-07 + NORM(A)= 0.10633964D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 1.5595570D-05 conv= 1.00D-05. + RLE energy= -0.4113606975 + DE(Corr)= -0.41136064 E(CORR)= -114.32529220 Delta=-1.26D-07 + NORM(A)= 0.10633966D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 36 NAA= 15 NBB= 15. + Norm of the A-vectors is 5.6945919D-06 conv= 1.00D-05. + RLE energy= -0.4113607237 + DE(Corr)= -0.41136071 E(CORR)= -114.32529227 Delta=-7.62D-08 + NORM(A)= 0.10633966D+01 + CI/CC converged in 13 iterations to DelEn=-7.62D-08 Conv= 1.00D-07 ErrA1= 5.69D-06 Conv= 1.00D-05 + Largest amplitude= 6.31D-02 + Time for triples= 18792.19 seconds. + T4(CCSD)= -0.18438048D-01 + T5(CCSD)= 0.10694639D-02 + CCSD(T)= -0.11434266086D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 05:58:59 2019, MaxMem= 13421772800 cpu: 20094.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) + Virtual (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (B2) (B1) + (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A2) + (B2) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) + (A2) (B1) (A1) (A1) (A2) (B2) (B2) (B1) (A1) (B1) + (A1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (B1) (A1) + (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) + (B2) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A2) + (A1) (B1) (A1) (B2) (A1) (B1) (A2) 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+ 105 7PZ -0.00792 -0.00396 -0.00396 0.00000 + 106 8D 0 0.00056 0.00028 0.00028 0.00000 + 107 8D+1 0.00016 0.00008 0.00008 0.00000 + 108 8D-1 0.00052 0.00026 0.00026 0.00000 + 109 8D+2 0.00046 0.00023 0.00023 0.00000 + 110 8D-2 0.00019 0.00009 0.00009 0.00000 + 111 9D 0 -0.00098 -0.00049 -0.00049 0.00000 + 112 9D+1 0.00115 0.00058 0.00058 0.00000 + 113 9D-1 -0.00198 -0.00099 -0.00099 0.00000 + 114 9D+2 0.00095 0.00048 0.00048 0.00000 + 115 9D-2 -0.00036 -0.00018 -0.00018 0.00000 + 116 4 H 1S 0.26535 0.13267 0.13267 0.00000 + 117 2S 0.38100 0.19050 0.19050 0.00000 + 118 3S -0.10774 -0.05387 -0.05387 0.00000 + 119 4S -0.00182 -0.00091 -0.00091 0.00000 + 120 5PX 0.00043 0.00021 0.00021 0.00000 + 121 5PY 0.00551 0.00276 0.00276 0.00000 + 122 5PZ 0.00233 0.00117 0.00117 0.00000 + 123 6PX 0.00479 0.00240 0.00240 0.00000 + 124 6PY 0.00238 0.00119 0.00119 0.00000 + 125 6PZ -0.00224 -0.00112 -0.00112 0.00000 + 126 7PX -0.00233 -0.00116 -0.00116 0.00000 + 127 7PY 0.00579 0.00290 0.00290 0.00000 + 128 7PZ -0.00792 -0.00396 -0.00396 0.00000 + 129 8D 0 0.00056 0.00028 0.00028 0.00000 + 130 8D+1 0.00016 0.00008 0.00008 0.00000 + 131 8D-1 0.00052 0.00026 0.00026 0.00000 + 132 8D+2 0.00046 0.00023 0.00023 0.00000 + 133 8D-2 0.00019 0.00009 0.00009 0.00000 + 134 9D 0 -0.00098 -0.00049 -0.00049 0.00000 + 135 9D+1 0.00115 0.00058 0.00058 0.00000 + 136 9D-1 -0.00198 -0.00099 -0.00099 0.00000 + 137 9D+2 0.00095 0.00048 0.00048 0.00000 + 138 9D-2 -0.00036 -0.00018 -0.00018 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 + 1 O 8.086007 0.484629 -0.042260 -0.042260 + 2 C 0.484629 5.318140 0.309348 0.309348 + 3 H -0.042260 0.309348 0.257096 0.022026 + 4 H -0.042260 0.309348 0.022026 0.257096 + Atomic-Atomic Spin Densities. + 1 2 3 4 + 1 O 0.000000 0.000000 0.000000 0.000000 + 2 C 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 O -0.486115 0.000000 + 2 C -0.421465 0.000000 + 3 H 0.453790 0.000000 + 4 H 0.453790 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O -0.486115 0.000000 + 2 C 0.486115 0.000000 + Electronic spatial extent (au): = 60.4333 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -2.8183 Tot= 2.8183 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -11.7616 YY= -11.4625 ZZ= -12.0925 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.0106 YY= 0.3097 ZZ= -0.3203 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0115 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.4312 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.8040 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -10.5527 YYYY= -17.5485 ZZZZ= -45.2059 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -5.0740 XXZZ= -9.2902 YYZZ= -9.9645 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 3.134515218966D+01 E-N=-3.311516394360D+02 KE= 1.137012409008D+02 + Symmetry A1 KE= 1.035432977254D+02 + Symmetry A2 KE= 4.520913128182D-32 + Symmetry B1 KE= 3.494289073551D+00 + Symmetry B2 KE= 6.663654101849D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -20.579660 29.190829 + 2 (A1)--O -11.343737 16.023556 + 3 (A1)--O -1.411276 2.709659 + 4 (A1)--O -0.868496 1.618550 + 5 (B2)--O -0.692802 1.351783 + 6 (A1)--O -0.655185 2.229056 + 7 (B1)--O -0.540632 1.747145 + 8 (B2)--O -0.442097 1.980044 + 9 (A1)--V 0.026302 0.065933 + 10 (B2)--V 0.041937 0.060007 + 11 (B1)--V 0.062652 0.348333 + 12 (A1)--V 0.076408 0.110133 + 13 (B1)--V 0.130228 0.922247 + 14 (A1)--V 0.132873 0.265207 + 15 (B2)--V 0.133034 0.178253 + 16 (A1)--V 0.174323 0.214163 + 17 (B2)--V 0.199145 0.320014 + 18 (B1)--V 0.211247 0.415556 + 19 (A1)--V 0.216962 0.379037 + 20 (A2)--V 0.254631 0.305439 + 21 (A1)--V 0.256224 0.448884 + 22 (B2)--V 0.279821 0.379021 + 23 (B1)--V 0.320094 0.608634 + 24 (A1)--V 0.336994 0.433595 + 25 (B2)--V 0.338471 0.403791 + 26 (A1)--V 0.359238 0.465440 + 27 (A1)--V 0.387153 0.693694 + 28 (A2)--V 0.388686 0.413841 + 29 (B2)--V 0.396773 0.558039 + 30 (B1)--V 0.420466 0.583111 + 31 (A1)--V 0.484702 0.722898 + 32 (B2)--V 0.497672 1.003481 + 33 (B1)--V 0.560727 1.030802 + 34 (A1)--V 0.568628 1.182285 + 35 (A1)--V 0.668731 1.028599 + 36 (B2)--V 0.675209 1.109891 + 37 (A1)--V 0.725065 1.422362 + 38 (B2)--V 0.763522 0.974362 + 39 (A2)--V 0.820062 0.987028 + 40 (B1)--V 0.832441 1.123449 + 41 (A1)--V 0.839670 1.318387 + 42 (A1)--V 0.858164 1.151437 + 43 (A2)--V 0.876862 0.965869 + 44 (B2)--V 0.881620 1.149800 + 45 (B2)--V 0.927177 1.032968 + 46 (B1)--V 0.934668 1.081587 + 47 (A1)--V 0.937237 1.233188 + 48 (B1)--V 0.975611 1.046840 + 49 (A1)--V 0.999881 1.223265 + 50 (A2)--V 1.018560 1.117443 + 51 (B2)--V 1.023138 1.307133 + 52 (A1)--V 1.039127 2.223845 + 53 (A1)--V 1.066670 1.195896 + 54 (B1)--V 1.083197 1.860523 + 55 (A2)--V 1.099677 1.256891 + 56 (B2)--V 1.102438 1.536163 + 57 (B1)--V 1.256080 1.508827 + 58 (A1)--V 1.274732 2.001317 + 59 (B2)--V 1.298200 1.693716 + 60 (A1)--V 1.370996 1.788529 + 61 (B1)--V 1.385614 1.835342 + 62 (A1)--V 1.460284 2.040934 + 63 (B2)--V 1.474115 1.687772 + 64 (A2)--V 1.509385 1.631613 + 65 (B2)--V 1.571640 1.994785 + 66 (A1)--V 1.595564 2.213321 + 67 (B1)--V 1.628860 2.019083 + 68 (A1)--V 1.708270 2.285949 + 69 (B2)--V 1.722746 2.318628 + 70 (B1)--V 1.835817 2.420352 + 71 (B2)--V 1.957859 2.619783 + 72 (A2)--V 2.000635 2.208311 + 73 (A1)--V 2.026719 3.017144 + 74 (A1)--V 2.084766 2.977485 + 75 (B2)--V 2.186878 2.480079 + 76 (B1)--V 2.287220 2.562265 + 77 (B2)--V 2.328115 2.497735 + 78 (A2)--V 2.342229 2.835949 + 79 (A1)--V 2.345102 3.117387 + 80 (B1)--V 2.492901 2.864293 + 81 (A1)--V 2.499011 3.081933 + 82 (B2)--V 2.566709 3.017892 + 83 (A1)--V 2.610074 3.505915 + 84 (B1)--V 2.718307 3.817408 + 85 (A2)--V 2.784331 2.984167 + 86 (A1)--V 2.808467 4.064696 + 87 (B2)--V 2.918816 3.717760 + 88 (A1)--V 2.934954 3.612018 + 89 (B2)--V 3.066309 3.859655 + 90 (B1)--V 3.069909 4.887753 + 91 (A1)--V 3.143273 4.481187 + 92 (A2)--V 3.190259 4.093974 + 93 (B1)--V 3.406867 4.161726 + 94 (A1)--V 3.446707 4.575807 + 95 (B1)--V 3.527202 4.114213 + 96 (B2)--V 3.561575 4.480488 + 97 (A2)--V 3.640575 4.201649 + 98 (A1)--V 3.658733 4.568797 + 99 (B2)--V 3.690156 5.365942 + 100 (A1)--V 3.891158 4.747625 + 101 (B2)--V 3.928306 5.354438 + 102 (B1)--V 4.063302 6.261298 + 103 (B2)--V 4.119512 4.838648 + 104 (A2)--V 4.147685 4.624689 + 105 (A1)--V 4.162367 5.565478 + 106 (B2)--V 4.215449 5.958340 + 107 (A1)--V 4.257362 6.363728 + 108 (B1)--V 4.363082 5.539385 + 109 (A1)--V 4.578372 6.221104 + 110 (B1)--V 4.636978 5.246564 + 111 (A2)--V 4.679670 5.148429 + 112 (A1)--V 4.770564 6.070281 + 113 (B1)--V 5.018347 5.852490 + 114 (B2)--V 5.042822 7.839211 + 115 (B2)--V 5.101235 5.649474 + 116 (B1)--V 5.164947 8.055572 + 117 (A2)--V 5.228885 5.907301 + 118 (A1)--V 5.282976 6.143782 + 119 (B2)--V 5.302889 6.636241 + 120 (A1)--V 5.351123 8.097779 + 121 (A1)--V 5.857823 7.430547 + 122 (B2)--V 6.125043 7.303233 + 123 (A1)--V 6.231938 9.146552 + 124 (B2)--V 6.509877 7.507997 + 125 (B1)--V 6.597757 7.523881 + 126 (B2)--V 6.619566 7.568890 + 127 (A2)--V 6.918215 7.897199 + 128 (A1)--V 6.951497 8.090369 + 129 (B1)--V 7.097973 8.258504 + 130 (A2)--V 7.190310 9.714097 + 131 (A1)--V 7.206171 9.789599 + 132 (A1)--V 7.417244 9.760978 + 133 (B1)--V 7.525139 10.112007 + 134 (B2)--V 7.692581 9.251344 + 135 (A1)--V 7.730514 11.019130 + 136 (B2)--V 7.765859 10.085355 + 137 (A1)--V 15.075525 39.464997 + 138 (A1)--V 16.250382 37.751772 + Total kinetic energy from orbitals= 1.137012409008D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + 2 C(13) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 05:58:59 2019, MaxMem= 13421772800 cpu: 9.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\C1H2O1\LOOS\05-Apr-20 + 19\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\O\C,1,1.19995 + 954\H,2,1.1108676,1,122.47953272\H,2,1.1108676,1,122.47953272,3,180.,0 + \\Version=ES64L-G09RevD.01\State=1-A1\HF=-113.9139316\MP2=-114.3160459 + \MP3=-114.3202348\PUHF=-113.9139316\PMP2-0=-114.3160459\MP4SDQ=-114.32 + 67909\CCSD=-114.3252923\CCSD(T)=-114.3426609\RMSD=2.805e-09\PG=C02V [C + 2(C1O1),SGV(H2)]\\@ + + + TWO ROADS DIVERGED IN A WOOD, AND I-- + I TOOK THE ONE LESS TRAVELED BY, + AND THAT HAS MADE ALL THE DIFFERENCE. + + -- ROBERT FROST + Job cpu time: 0 days 5 hours 37 minutes 13.6 seconds. + File lengths (MBytes): RWF= 323 Int= 0 D2E= 0 Chk= 3 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 05:58:59 2019. diff --git a/G09/Large_core/Molecules/avtz/H2O.out b/G09/Large_core/Molecules/avtz/H2O.out new file mode 100644 index 0000000..40389a0 --- /dev/null +++ b/G09/Large_core/Molecules/avtz/H2O.out @@ -0,0 +1,5506 @@ + Entering Gaussian System, Link 0=g09 + Input=H2O.inp + Output=H2O.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-125354.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 125355. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 05:59:00 2019, MaxMem= 13421772800 cpu: 1.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + O + H 1 OH + H 1 OH 2 HOH + Variables: + OH 0.9621 + HOH 103.71685 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 16 1 1 + AtmWgt= 15.9949146 1.0078250 1.0078250 + NucSpn= 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 + AtZNuc= 8.0000000 1.0000000 1.0000000 + Leave Link 101 at Fri Apr 5 05:59:00 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 0.962102 + 3 1 0 0.934663 0.000000 -0.228137 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 O 0.000000 + 2 H 0.962102 0.000000 + 3 H 0.962102 1.513362 0.000000 + Stoichiometry H2O + Framework group C2V[C2(O),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.118840 + 2 1 0 0.000000 0.756681 -0.475361 + 3 1 0 0.000000 -0.756681 -0.475361 + --------------------------------------------------------------------- + Rotational constants (GHZ): 799.6146733 437.9012675 282.9476917 + Leave Link 202 at Fri Apr 5 05:59:00 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 52 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.224575418368 + 0.1533000000D+05 0.5198089434D-03 + 0.2299000000D+04 0.4020256215D-02 + 0.5224000000D+03 0.2071282673D-01 + 0.1473000000D+03 0.8101055358D-01 + 0.4755000000D+02 0.2359629851D+00 + 0.1676000000D+02 0.4426534455D+00 + 0.6207000000D+01 0.3570644227D+00 + Atom O1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.224575418368 + 0.5224000000D+03 -0.4421150084D-04 + 0.1473000000D+03 -0.1225910413D-02 + 0.4755000000D+02 -0.1055177248D-01 + 0.1676000000D+02 -0.6744526326D-01 + 0.6207000000D+01 -0.1711986073D+00 + 0.6882000000D+00 0.1073298561D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.224575418368 + 0.1752000000D+01 0.1000000000D+01 + Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.224575418368 + 0.2384000000D+00 0.1000000000D+01 + Atom O1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.224575418368 + 0.7376000000D-01 0.1000000000D+01 + Atom O1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.224575418368 + 0.3446000000D+02 0.4116348957D-01 + 0.7749000000D+01 0.2577628359D+00 + 0.2280000000D+01 0.8024192744D+00 + Atom O1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.224575418368 + 0.7156000000D+00 0.1000000000D+01 + Atom O1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.224575418368 + 0.2140000000D+00 0.1000000000D+01 + Atom O1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.224575418368 + 0.5974000000D-01 0.1000000000D+01 + Atom O1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.224575418368 + 0.2314000000D+01 0.1000000000D+01 + Atom O1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.224575418368 + 0.6450000000D+00 0.1000000000D+01 + Atom O1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.224575418368 + 0.2140000000D+00 0.1000000000D+01 + Atom O1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.224575418368 + 0.1428000000D+01 0.1000000000D+01 + Atom O1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.224575418368 + 0.5000000000D+00 0.1000000000D+01 + Atom H2 Shell 15 S 3 bf 47 - 47 0.000000000000 1.429920183864 -0.898301673472 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H2 Shell 16 S 1 bf 48 - 48 0.000000000000 1.429920183864 -0.898301673472 + 0.3258000000D+00 0.1000000000D+01 + Atom H2 Shell 17 S 1 bf 49 - 49 0.000000000000 1.429920183864 -0.898301673472 + 0.1027000000D+00 0.1000000000D+01 + Atom H2 Shell 18 S 1 bf 50 - 50 0.000000000000 1.429920183864 -0.898301673472 + 0.2526000000D-01 0.1000000000D+01 + Atom H2 Shell 19 P 1 bf 51 - 53 0.000000000000 1.429920183864 -0.898301673472 + 0.1407000000D+01 0.1000000000D+01 + Atom H2 Shell 20 P 1 bf 54 - 56 0.000000000000 1.429920183864 -0.898301673472 + 0.3880000000D+00 0.1000000000D+01 + Atom H2 Shell 21 P 1 bf 57 - 59 0.000000000000 1.429920183864 -0.898301673472 + 0.1020000000D+00 0.1000000000D+01 + Atom H2 Shell 22 D 1 bf 60 - 64 0.000000000000 1.429920183864 -0.898301673472 + 0.1057000000D+01 0.1000000000D+01 + Atom H2 Shell 23 D 1 bf 65 - 69 0.000000000000 1.429920183864 -0.898301673472 + 0.2470000000D+00 0.1000000000D+01 + Atom H3 Shell 24 S 3 bf 70 - 70 0.000000000000 -1.429920183864 -0.898301673472 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H3 Shell 25 S 1 bf 71 - 71 0.000000000000 -1.429920183864 -0.898301673472 + 0.3258000000D+00 0.1000000000D+01 + Atom H3 Shell 26 S 1 bf 72 - 72 0.000000000000 -1.429920183864 -0.898301673472 + 0.1027000000D+00 0.1000000000D+01 + Atom H3 Shell 27 S 1 bf 73 - 73 0.000000000000 -1.429920183864 -0.898301673472 + 0.2526000000D-01 0.1000000000D+01 + Atom H3 Shell 28 P 1 bf 74 - 76 0.000000000000 -1.429920183864 -0.898301673472 + 0.1407000000D+01 0.1000000000D+01 + Atom H3 Shell 29 P 1 bf 77 - 79 0.000000000000 -1.429920183864 -0.898301673472 + 0.3880000000D+00 0.1000000000D+01 + Atom H3 Shell 30 P 1 bf 80 - 82 0.000000000000 -1.429920183864 -0.898301673472 + 0.1020000000D+00 0.1000000000D+01 + Atom H3 Shell 31 D 1 bf 83 - 87 0.000000000000 -1.429920183864 -0.898301673472 + 0.1057000000D+01 0.1000000000D+01 + Atom H3 Shell 32 D 1 bf 88 - 92 0.000000000000 -1.429920183864 -0.898301673472 + 0.2470000000D+00 0.1000000000D+01 + There are 42 symmetry adapted cartesian basis functions of A1 symmetry. + There are 12 symmetry adapted cartesian basis functions of A2 symmetry. + There are 20 symmetry adapted cartesian basis functions of B1 symmetry. + There are 31 symmetry adapted cartesian basis functions of B2 symmetry. + There are 35 symmetry adapted basis functions of A1 symmetry. + There are 12 symmetry adapted basis functions of A2 symmetry. + There are 18 symmetry adapted basis functions of B1 symmetry. + There are 27 symmetry adapted basis functions of B2 symmetry. + 92 basis functions, 126 primitive gaussians, 105 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 9.1500165173 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 05:59:00 2019, MaxMem= 13421772800 cpu: 1.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 92 RedAO= T EigKep= 4.78D-04 NBF= 35 12 18 27 + NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 35 12 18 27 + Leave Link 302 at Fri Apr 5 05:59:00 2019, MaxMem= 13421772800 cpu: 4.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 05:59:00 2019, MaxMem= 13421772800 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -76.1531072421015 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) + (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (A2) (A1) + (B1) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (B1) + (B2) (A1) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (B2) + (A1) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) + (A1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (B1) + (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B2) (B2) (A1) + (B1) (A1) (A1) (B2) (B1) (A1) (B1) (B1) (A1) (A2) + (B2) (A2) (A1) (A1) (B2) (B2) (A1) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Fri Apr 5 05:59:00 2019, MaxMem= 13421772800 cpu: 4.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11550618. + IVT= 55105 IEndB= 55105 NGot= 13421772800 MDV= 13417043456 + LenX= 13417043456 LenY= 13417031990 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -75.9711663033192 + DIIS: error= 5.57D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -75.9711663033192 IErMin= 1 ErrMin= 5.57D-02 + ErrMax= 5.57D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-01 BMatP= 2.03D-01 + IDIUse=3 WtCom= 4.43D-01 WtEn= 5.57D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.452 Goal= None Shift= 0.000 + GapD= 0.452 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=2.15D-03 MaxDP=4.86D-02 OVMax= 1.24D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -76.0230554321362 Delta-E= -0.051889128817 Rises=F Damp=F + DIIS: error= 3.81D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -76.0230554321362 IErMin= 2 ErrMin= 3.81D-02 + ErrMax= 3.81D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-02 BMatP= 2.03D-01 + IDIUse=3 WtCom= 6.19D-01 WtEn= 3.81D-01 + Coeff-Com: 0.324D+00 0.676D+00 + Coeff-En: 0.205D+00 0.795D+00 + Coeff: 0.279D+00 0.721D+00 + Gap= 0.566 Goal= None Shift= 0.000 + RMSDP=1.31D-03 MaxDP=3.46D-02 DE=-5.19D-02 OVMax= 6.53D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -76.0583955474333 Delta-E= -0.035340115297 Rises=F Damp=F + DIIS: error= 7.73D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -76.0583955474333 IErMin= 3 ErrMin= 7.73D-03 + ErrMax= 7.73D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-03 BMatP= 5.98D-02 + IDIUse=3 WtCom= 9.23D-01 WtEn= 7.73D-02 + Coeff-Com: -0.308D-01 0.147D+00 0.884D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.284D-01 0.136D+00 0.893D+00 + Gap= 0.537 Goal= None Shift= 0.000 + RMSDP=2.17D-04 MaxDP=4.12D-03 DE=-3.53D-02 OVMax= 1.26D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -76.0601626407754 Delta-E= -0.001767093342 Rises=F Damp=F + DIIS: error= 8.02D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -76.0601626407754 IErMin= 4 ErrMin= 8.02D-04 + ErrMax= 8.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-05 BMatP= 2.83D-03 + IDIUse=3 WtCom= 9.92D-01 WtEn= 8.02D-03 + Coeff-Com: 0.698D-02-0.546D-01-0.248D+00 0.130D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.692D-02-0.542D-01-0.246D+00 0.129D+01 + Gap= 0.539 Goal= None Shift= 0.000 + RMSDP=3.78D-05 MaxDP=7.12D-04 DE=-1.77D-03 OVMax= 2.24D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -76.0601861573542 Delta-E= -0.000023516579 Rises=F Damp=F + DIIS: error= 2.22D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -76.0601861573542 IErMin= 5 ErrMin= 2.22D-04 + ErrMax= 2.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-07 BMatP= 1.33D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.22D-03 + Coeff-Com: 0.236D-03 0.227D-02 0.797D-02-0.279D+00 0.127D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.235D-03 0.226D-02 0.796D-02-0.279D+00 0.127D+01 + Gap= 0.539 Goal= None Shift= 0.000 + RMSDP=1.10D-05 MaxDP=2.30D-04 DE=-2.35D-05 OVMax= 7.02D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -76.0601877910114 Delta-E= -0.000001633657 Rises=F Damp=F + DIIS: error= 3.61D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -76.0601877910114 IErMin= 6 ErrMin= 3.61D-05 + ErrMax= 3.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-08 BMatP= 6.59D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.262D-03 0.120D-02 0.504D-02 0.228D-01-0.331D+00 0.130D+01 + Coeff: -0.262D-03 0.120D-02 0.504D-02 0.228D-01-0.331D+00 0.130D+01 + Gap= 0.540 Goal= None Shift= 0.000 + RMSDP=2.22D-06 MaxDP=5.39D-05 DE=-1.63D-06 OVMax= 1.46D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -76.0601878489409 Delta-E= -0.000000057930 Rises=F Damp=F + DIIS: error= 6.69D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -76.0601878489409 IErMin= 7 ErrMin= 6.69D-06 + ErrMax= 6.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.59D-10 BMatP= 1.95D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.295D-04-0.328D-03-0.146D-02 0.141D-01-0.203D-01-0.162D+00 + Coeff-Com: 0.117D+01 + Coeff: 0.295D-04-0.328D-03-0.146D-02 0.141D-01-0.203D-01-0.162D+00 + Coeff: 0.117D+01 + Gap= 0.540 Goal= None Shift= 0.000 + RMSDP=3.19D-07 MaxDP=7.05D-06 DE=-5.79D-08 OVMax= 2.51D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -76.0601878507665 Delta-E= -0.000000001826 Rises=F Damp=F + DIIS: error= 1.36D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -76.0601878507665 IErMin= 8 ErrMin= 1.36D-06 + ErrMax= 1.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-11 BMatP= 8.59D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.652D-05 0.166D-04 0.131D-03-0.487D-02 0.216D-01-0.228D-01 + Coeff-Com: -0.328D+00 0.133D+01 + Coeff: 0.652D-05 0.166D-04 0.131D-03-0.487D-02 0.216D-01-0.228D-01 + Coeff: -0.328D+00 0.133D+01 + Gap= 0.540 Goal= None Shift= 0.000 + RMSDP=1.02D-07 MaxDP=2.12D-06 DE=-1.83D-09 OVMax= 6.56D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -76.0601878508822 Delta-E= -0.000000000116 Rises=F Damp=F + DIIS: error= 1.40D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -76.0601878508822 IErMin= 9 ErrMin= 1.40D-07 + ErrMax= 1.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-13 BMatP= 4.54D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.185D-05 0.129D-05-0.118D-04 0.881D-03-0.417D-02 0.641D-02 + Coeff-Com: 0.649D-01-0.351D+00 0.128D+01 + Coeff: -0.185D-05 0.129D-05-0.118D-04 0.881D-03-0.417D-02 0.641D-02 + Coeff: 0.649D-01-0.351D+00 0.128D+01 + Gap= 0.540 Goal= None Shift= 0.000 + RMSDP=1.66D-08 MaxDP=3.55D-07 DE=-1.16D-10 OVMax= 7.64D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -76.0601878508840 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 3.05D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -76.0601878508840 IErMin=10 ErrMin= 3.05D-08 + ErrMax= 3.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-14 BMatP= 7.31D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.552D-06-0.106D-05 0.837D-06-0.212D-03 0.106D-02-0.210D-02 + Coeff-Com: -0.137D-01 0.918D-01-0.496D+00 0.142D+01 + Coeff: 0.552D-06-0.106D-05 0.837D-06-0.212D-03 0.106D-02-0.210D-02 + Coeff: -0.137D-01 0.918D-01-0.496D+00 0.142D+01 + Gap= 0.540 Goal= None Shift= 0.000 + RMSDP=3.97D-09 MaxDP=9.52D-08 DE=-1.79D-12 OVMax= 2.01D-07 + + SCF Done: E(ROHF) = -76.0601878509 A.U. after 10 cycles + NFock= 10 Conv=0.40D-08 -V/T= 2.0016 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.594092398327D+01 PE=-1.989023706142D+02 EE= 3.775124226275D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 05:59:01 2019, MaxMem= 13421772800 cpu: 20.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.11D-04 + Largest core mixing into a valence orbital is 1.72D-05 + Largest valence mixing into a core orbital is 1.11D-04 + Largest core mixing into a valence orbital is 1.72D-05 + Range of M.O.s used for correlation: 2 92 + NBasis= 92 NAE= 5 NBE= 5 NFC= 1 NFV= 0 + NROrb= 91 NOA= 4 NOB= 4 NVA= 87 NVB= 87 + + **** Warning!!: The largest alpha MO coefficient is 0.15836170D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.15836170D+02 + + Singles contribution to E2= -0.1063559754D-14 + Leave Link 801 at Fri Apr 5 05:59:02 2019, MaxMem= 13421772800 cpu: 8.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 13421364696 + LASXX= 368428 LTotXX= 368428 LenRXX= 752096 + LTotAB= 383668 MaxLAS= 1379560 LenRXY= 0 + NonZer= 1120524 LenScr= 2162688 LnRSAI= 1379560 + LnScr1= 2621440 LExtra= 0 Total= 6915784 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 4 LenV= 13421364696 + LASXX= 368428 LTotXX= 368428 LenRXX= 718924 + LTotAB= 350496 MaxLAS= 1379560 LenRXY= 0 + NonZer= 1087352 LenScr= 2162688 LnRSAI= 1379560 + LnScr1= 2621440 LExtra= 0 Total= 6882612 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.8167197472D-02 E2= -0.3262111155D-01 + alpha-beta T2 = 0.4743630980D-01 E2= -0.2035581150D+00 + beta-beta T2 = 0.8167197472D-02 E2= -0.3262111155D-01 + ANorm= 0.1031392605D+01 + E2 = -0.2688003381D+00 EUMP2 = -0.76328988189029D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.76060187851D+02 E(PMP2)= -0.76328988189D+02 + Leave Link 804 at Fri Apr 5 05:59:02 2019, MaxMem= 13421772800 cpu: 15.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=11497003. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + MP4(R+Q)= 0.66586157D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 3.0236462D-02 conv= 1.00D-05. + RLE energy= -0.2647850077 + E3= -0.25823948D-02 EROMP3= -0.76331570584D+02 + E4(SDQ)= -0.25547628D-02 ROMP4(SDQ)= -0.76334125347D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.26472412 E(Corr)= -76.324911968 + NORM(A)= 0.10302514D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.7766882D-01 conv= 1.00D-05. + RLE energy= -0.2652395672 + DE(Corr)= -0.26719136 E(CORR)= -76.327379206 Delta=-2.47D-03 + NORM(A)= 0.10302436D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.4733080D-01 conv= 1.00D-05. + RLE energy= -0.2695070025 + DE(Corr)= -0.26820174 E(CORR)= -76.328389591 Delta=-1.01D-03 + NORM(A)= 0.10316527D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 8.0853834D-02 conv= 1.00D-05. + RLE energy= -0.2755720370 + DE(Corr)= -0.27057929 E(CORR)= -76.330767137 Delta=-2.38D-03 + NORM(A)= 0.10351580D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 4.6550079D-02 conv= 1.00D-05. + RLE energy= -0.2733199574 + DE(Corr)= -0.27502941 E(CORR)= -76.335217256 Delta=-4.45D-03 + NORM(A)= 0.10337648D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 3.6059197D-03 conv= 1.00D-05. + RLE energy= -0.2734553527 + DE(Corr)= -0.27333577 E(CORR)= -76.333523618 Delta= 1.69D-03 + NORM(A)= 0.10338717D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 3.1884440D-04 conv= 1.00D-05. + RLE energy= -0.2734528951 + DE(Corr)= -0.27345390 E(CORR)= -76.333641752 Delta=-1.18D-04 + NORM(A)= 0.10338748D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.2840746D-04 conv= 1.00D-05. + RLE energy= -0.2734538048 + DE(Corr)= -0.27345439 E(CORR)= -76.333642238 Delta=-4.85D-07 + NORM(A)= 0.10338754D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 4.4186610D-05 conv= 1.00D-05. + RLE energy= -0.2734537032 + DE(Corr)= -0.27345347 E(CORR)= -76.333641318 Delta= 9.20D-07 + NORM(A)= 0.10338757D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.5640283D-05 conv= 1.00D-05. + RLE energy= -0.2734535445 + DE(Corr)= -0.27345367 E(CORR)= -76.333641518 Delta=-2.00D-07 + NORM(A)= 0.10338757D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 5.2114988D-06 conv= 1.00D-05. + RLE energy= -0.2734536128 + DE(Corr)= -0.27345360 E(CORR)= -76.333641454 Delta= 6.42D-08 + NORM(A)= 0.10338757D+01 + CI/CC converged in 11 iterations to DelEn= 6.42D-08 Conv= 1.00D-07 ErrA1= 5.21D-06 Conv= 1.00D-05 + Largest amplitude= 2.17D-02 + Time for triples= 6428.52 seconds. + T4(CCSD)= -0.90030904D-02 + T5(CCSD)= 0.32412468D-03 + CCSD(T)= -0.76342320420D+02 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 06:03:58 2019, MaxMem= 13421772800 cpu: 6816.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B1) + (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A2) (B1) (A1) + (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) + (B2) (A2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B2) + (A1) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) + (A1) (B2) (A2) (B2) (A1) (A2) (B1) (A1) (B2) (B1) + (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) (B2) (A1) + (B1) (A1) (A1) (B2) (B1) (A1) (B1) (B1) (B2) (A2) + (A1) (A2) (A1) (A1) (B2) (B2) (A1) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -20.56840 -1.35167 -0.71364 -0.58557 -0.51020 + Alpha virt. eigenvalues -- 0.02933 0.04771 0.13583 0.15889 0.17522 + Alpha virt. eigenvalues -- 0.18318 0.22692 0.24494 0.26553 0.29956 + Alpha virt. eigenvalues -- 0.30986 0.36582 0.43716 0.46587 0.59889 + Alpha virt. eigenvalues -- 0.65880 0.70761 0.72297 0.73165 0.83065 + Alpha virt. eigenvalues -- 0.84661 0.89251 0.91232 0.91780 0.92245 + Alpha virt. eigenvalues -- 0.93105 0.96048 1.02045 1.04271 1.08220 + Alpha virt. eigenvalues -- 1.10792 1.17633 1.18211 1.26136 1.50962 + Alpha virt. eigenvalues -- 1.53234 1.58108 1.80626 1.82300 1.98164 + Alpha virt. eigenvalues -- 2.11708 2.26280 2.31532 2.32735 2.41817 + Alpha virt. eigenvalues -- 2.42084 2.44340 2.48035 2.67688 2.69784 + Alpha virt. eigenvalues -- 2.77098 2.81152 2.88349 3.65202 3.73675 + Alpha virt. eigenvalues -- 4.01858 4.08128 4.15795 4.24772 4.28169 + Alpha virt. eigenvalues -- 4.37133 4.37650 4.40434 4.51868 4.72509 + Alpha virt. eigenvalues -- 4.84237 5.14413 5.15091 5.24340 5.31867 + Alpha virt. eigenvalues -- 5.51964 5.65546 6.17917 6.51142 6.70857 + Alpha virt. eigenvalues -- 6.90019 7.12966 7.25051 7.28966 7.31058 + Alpha virt. eigenvalues -- 7.33154 7.35304 7.52668 7.88919 7.92187 + Alpha virt. eigenvalues -- 8.79771 15.67935 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O + Eigenvalues -- -20.56840 -1.35167 -0.71364 -0.58557 -0.51020 + 1 1 O 1S 0.97671 -0.20137 0.00000 -0.06502 0.00000 + 2 2S -0.00900 0.48756 0.00000 0.17634 0.00000 + 3 3S 0.04360 0.13277 0.00000 0.05257 0.00000 + 4 4S 0.00084 0.29437 0.00000 0.32856 0.00000 + 5 5S 0.00027 0.03473 0.00000 0.08304 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.35417 + 7 6PY 0.00000 0.00000 0.28418 0.00000 0.00000 + 8 6PZ -0.00187 -0.04442 0.00000 0.31158 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.45026 + 10 7PY 0.00000 0.00000 0.33971 0.00000 0.00000 + 11 7PZ 0.00160 -0.06329 0.00000 0.38220 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.32598 + 13 8PY 0.00000 0.00000 0.15892 0.00000 0.00000 + 14 8PZ -0.00027 -0.01749 0.00000 0.21327 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.03334 + 16 9PY 0.00000 0.00000 0.00843 0.00000 0.00000 + 17 9PZ -0.00017 -0.00283 0.00000 0.01335 0.00000 + 18 10D 0 0.00001 0.00098 0.00000 -0.00591 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00578 + 20 10D-1 0.00000 0.00000 -0.01273 0.00000 0.00000 + 21 10D+2 -0.00006 -0.00358 0.00000 0.00361 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00009 0.00366 0.00000 -0.01611 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.01430 + 25 11D-1 0.00000 0.00000 -0.02335 0.00000 0.00000 + 26 11D+2 0.00053 -0.00833 0.00000 0.00120 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00009 0.00078 0.00000 -0.00414 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00544 + 30 12D-1 0.00000 0.00000 -0.00067 0.00000 0.00000 + 31 12D+2 -0.00012 0.00308 0.00000 -0.00915 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00002 0.00090 0.00000 0.00065 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00138 + 35 13F-1 0.00000 0.00000 -0.00010 0.00000 0.00000 + 36 13F+2 0.00000 0.00265 0.00000 -0.00276 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 -0.00352 + 39 13F-3 0.00000 0.00000 -0.00274 0.00000 0.00000 + 40 14F 0 -0.00008 -0.00054 0.00000 0.00164 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00086 + 42 14F-1 0.00000 0.00000 0.00239 0.00000 0.00000 + 43 14F+2 -0.00016 0.00048 0.00000 0.00043 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 -0.00131 + 46 14F-3 0.00000 0.00000 -0.00179 0.00000 0.00000 + 47 2 H 1S 0.00050 0.08802 0.13959 -0.08570 0.00000 + 48 2S 0.00097 0.07423 0.22184 -0.17834 0.00000 + 49 3S -0.00022 -0.01471 0.03641 -0.06465 0.00000 + 50 4S 0.00003 -0.00137 -0.00476 -0.00185 0.00000 + 51 5PX 0.00000 0.00000 0.00000 0.00000 0.01059 + 52 5PY -0.00016 -0.01056 -0.00925 0.00960 0.00000 + 53 5PZ 0.00010 0.00749 0.01267 0.00134 0.00000 + 54 6PX 0.00000 0.00000 0.00000 0.00000 0.02986 + 55 6PY -0.00066 -0.00787 -0.01919 0.03252 0.00000 + 56 6PZ 0.00061 0.00556 0.02818 -0.00166 0.00000 + 57 7PX 0.00000 0.00000 0.00000 0.00000 0.01839 + 58 7PY -0.00011 0.00506 0.00827 0.00471 0.00000 + 59 7PZ 0.00008 -0.00429 0.00021 0.00827 0.00000 + 60 8D 0 -0.00004 0.00010 0.00217 0.00197 0.00000 + 61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00291 + 62 8D-1 0.00012 -0.00210 -0.00620 0.00196 0.00000 + 63 8D+2 0.00004 -0.00129 -0.00309 0.00321 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00377 + 65 9D 0 0.00005 -0.00002 0.00230 0.00176 0.00000 + 66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00428 + 67 9D-1 -0.00040 0.00084 -0.00269 -0.00193 0.00000 + 68 9D+2 -0.00023 0.00046 0.00095 0.00227 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00604 + 70 3 H 1S 0.00050 0.08802 -0.13959 -0.08570 0.00000 + 71 2S 0.00097 0.07423 -0.22184 -0.17834 0.00000 + 72 3S -0.00022 -0.01471 -0.03641 -0.06465 0.00000 + 73 4S 0.00003 -0.00137 0.00476 -0.00185 0.00000 + 74 5PX 0.00000 0.00000 0.00000 0.00000 0.01059 + 75 5PY 0.00016 0.01056 -0.00925 -0.00960 0.00000 + 76 5PZ 0.00010 0.00749 -0.01267 0.00134 0.00000 + 77 6PX 0.00000 0.00000 0.00000 0.00000 0.02986 + 78 6PY 0.00066 0.00787 -0.01919 -0.03252 0.00000 + 79 6PZ 0.00061 0.00556 -0.02818 -0.00166 0.00000 + 80 7PX 0.00000 0.00000 0.00000 0.00000 0.01839 + 81 7PY 0.00011 -0.00506 0.00827 -0.00471 0.00000 + 82 7PZ 0.00008 -0.00429 -0.00021 0.00827 0.00000 + 83 8D 0 -0.00004 0.00010 -0.00217 0.00197 0.00000 + 84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00291 + 85 8D-1 -0.00012 0.00210 -0.00620 -0.00196 0.00000 + 86 8D+2 0.00004 -0.00129 0.00309 0.00321 0.00000 + 87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00377 + 88 9D 0 0.00005 -0.00002 -0.00230 0.00176 0.00000 + 89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00428 + 90 9D-1 0.00040 -0.00084 -0.00269 0.00193 0.00000 + 91 9D+2 -0.00023 0.00046 -0.00095 0.00227 0.00000 + 92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00604 + 6 7 8 9 10 + (A1)--V (B2)--V (A1)--V (B1)--V (A1)--V + Eigenvalues -- 0.02933 0.04771 0.13583 0.15889 0.17522 + 1 1 O 1S -0.02289 0.00000 0.01437 0.00000 0.04979 + 2 2S 0.05656 0.00000 -0.05853 0.00000 -0.13749 + 3 3S 0.01248 0.00000 -0.01900 0.00000 -0.05620 + 4 4S 0.79823 0.00000 1.57582 0.00000 1.62868 + 5 5S 2.37806 0.00000 6.72203 0.00000 3.98016 + 6 6PX 0.00000 0.00000 0.00000 -0.08771 0.00000 + 7 6PY 0.00000 -0.02912 0.00000 0.00000 0.00000 + 8 6PZ -0.02923 0.00000 0.09061 0.00000 0.01815 + 9 7PX 0.00000 0.00000 0.00000 -0.08044 0.00000 + 10 7PY 0.00000 -0.07402 0.00000 0.00000 0.00000 + 11 7PZ -0.07247 0.00000 0.03564 0.00000 -0.05915 + 12 8PX 0.00000 0.00000 0.00000 0.03855 0.00000 + 13 8PY 0.00000 -0.53276 0.00000 0.00000 0.00000 + 14 8PZ -0.35038 0.00000 -0.42100 0.00000 -0.56500 + 15 9PX 0.00000 0.00000 0.00000 1.81945 0.00000 + 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0.00061 0.00061 0.00000 + 84 8D+1 0.00102 0.00051 0.00051 0.00000 + 85 8D-1 0.00191 0.00095 0.00095 0.00000 + 86 8D+2 0.00089 0.00044 0.00044 0.00000 + 87 8D-2 0.00177 0.00089 0.00089 0.00000 + 88 9D 0 0.00233 0.00116 0.00116 0.00000 + 89 9D+1 0.00262 0.00131 0.00131 0.00000 + 90 9D-1 0.00060 0.00030 0.00030 0.00000 + 91 9D+2 0.00082 0.00041 0.00041 0.00000 + 92 9D-2 0.00514 0.00257 0.00257 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 O 7.906346 0.269828 0.269828 + 2 H 0.269828 0.487068 0.020102 + 3 H 0.269828 0.020102 0.487068 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 O 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 O -0.446003 0.000000 + 2 H 0.223001 0.000000 + 3 H 0.223001 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O 0.000000 0.000000 + Electronic spatial extent (au): = 19.5340 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.9997 Tot= 1.9997 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -7.5679 YY= -4.2694 ZZ= -6.2228 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -1.5479 YY= 1.7506 ZZ= -0.2028 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -1.1548 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.2529 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.4164 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -6.7394 YYYY= -6.0136 ZZZZ= -7.2747 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -2.4520 XXZZ= -2.3882 YYZZ= -1.8502 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 9.150016517281D+00 E-N=-1.989023706329D+02 KE= 7.594092398327D+01 + Symmetry A1 KE= 6.790100919017D+01 + Symmetry A2 KE= 1.733620651460D-20 + Symmetry B1 KE= 4.467740283312D+00 + Symmetry B2 KE= 3.572174509788D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -20.568402 29.190861 + 2 (A1)--O -1.351671 2.615307 + 3 (B2)--O -0.713638 1.786087 + 4 (A1)--O -0.585575 2.144336 + 5 (B1)--O -0.510196 2.233870 + 6 (A1)--V 0.029332 0.093807 + 7 (B2)--V 0.047715 0.071609 + 8 (A1)--V 0.135827 0.289785 + 9 (B1)--V 0.158885 0.259576 + 10 (A1)--V 0.175223 0.367272 + 11 (B2)--V 0.183181 0.321332 + 12 (B2)--V 0.226923 0.342610 + 13 (A1)--V 0.244941 0.279310 + 14 (A2)--V 0.265535 0.286815 + 15 (B1)--V 0.299563 0.415813 + 16 (A1)--V 0.309856 0.456878 + 17 (B2)--V 0.365822 0.386683 + 18 (A1)--V 0.437163 1.021734 + 19 (B2)--V 0.465868 1.023969 + 20 (B2)--V 0.598888 0.912040 + 21 (A1)--V 0.658796 0.873841 + 22 (A1)--V 0.707614 0.838073 + 23 (A2)--V 0.722971 0.829861 + 24 (B1)--V 0.731652 0.814497 + 25 (A1)--V 0.830654 1.025471 + 26 (B1)--V 0.846613 1.076443 + 27 (A1)--V 0.892510 1.576225 + 28 (B2)--V 0.912318 1.005812 + 29 (B1)--V 0.917803 1.303487 + 30 (A2)--V 0.922452 0.976551 + 31 (B2)--V 0.931050 1.136443 + 32 (A1)--V 0.960482 1.151071 + 33 (A1)--V 1.020449 1.735357 + 34 (B2)--V 1.042714 1.806102 + 35 (B1)--V 1.082204 1.589049 + 36 (B2)--V 1.107917 1.161210 + 37 (A2)--V 1.176334 1.217896 + 38 (A1)--V 1.182114 1.364198 + 39 (B2)--V 1.261360 1.540836 + 40 (A2)--V 1.509620 1.744076 + 41 (A1)--V 1.532338 1.817715 + 42 (B1)--V 1.581081 1.929263 + 43 (A1)--V 1.806262 2.609093 + 44 (B2)--V 1.823002 2.118523 + 45 (B2)--V 1.981637 2.859568 + 46 (A1)--V 2.117077 3.053879 + 47 (B1)--V 2.262800 2.636001 + 48 (A2)--V 2.315323 2.634869 + 49 (A1)--V 2.327352 2.875453 + 50 (A1)--V 2.418171 3.361703 + 51 (B1)--V 2.420838 2.545571 + 52 (B2)--V 2.443398 2.981998 + 53 (A1)--V 2.480351 3.221093 + 54 (B2)--V 2.676880 3.202187 + 55 (B1)--V 2.697838 3.100609 + 56 (A1)--V 2.770982 3.493951 + 57 (B2)--V 2.811524 3.045929 + 58 (A2)--V 2.883491 3.259978 + 59 (B2)--V 3.652019 4.544225 + 60 (A1)--V 3.736746 4.767835 + 61 (A2)--V 4.018579 4.358599 + 62 (B1)--V 4.081282 7.493529 + 63 (A1)--V 4.157953 4.508328 + 64 (B2)--V 4.247721 4.637049 + 65 (B1)--V 4.281690 4.666127 + 66 (A1)--V 4.371327 4.957359 + 67 (A2)--V 4.376497 4.872467 + 68 (B1)--V 4.404340 5.188490 + 69 (B2)--V 4.518676 5.630755 + 70 (A1)--V 4.725087 7.530983 + 71 (B2)--V 4.842371 7.052201 + 72 (A2)--V 5.144125 5.627205 + 73 (B2)--V 5.150913 5.870321 + 74 (B2)--V 5.243398 6.456219 + 75 (A1)--V 5.318673 7.731724 + 76 (B1)--V 5.519639 7.506770 + 77 (A1)--V 5.655464 6.850950 + 78 (A1)--V 6.179167 9.012689 + 79 (B2)--V 6.511421 8.515822 + 80 (B1)--V 6.708566 7.674965 + 81 (A1)--V 6.900189 8.059399 + 82 (B1)--V 7.129658 8.326337 + 83 (B1)--V 7.250507 9.579902 + 84 (B2)--V 7.289659 8.778025 + 85 (A2)--V 7.310580 8.263353 + 86 (A1)--V 7.331544 9.909614 + 87 (A2)--V 7.353042 9.876177 + 88 (A1)--V 7.526676 10.197987 + 89 (A1)--V 7.889186 10.130936 + 90 (B2)--V 7.921868 10.068461 + 91 (B2)--V 8.797711 11.249769 + 92 (A1)--V 15.679345 39.585737 + Total kinetic energy from orbitals= 7.594092398327D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 06:03:58 2019, MaxMem= 13421772800 cpu: 6.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\H2O1\LOOS\05-Apr-2019 + \0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\O\H,1,0.9621024 + 8\H,1,0.96210248,2,103.71685008\\Version=ES64L-G09RevD.01\State=1-A1\H + F=-76.0601879\MP2=-76.3289882\MP3=-76.3315706\PUHF=-76.0601879\PMP2-0= + -76.3289882\MP4SDQ=-76.3341253\CCSD=-76.3336415\CCSD(T)=-76.3423204\RM + SD=3.974e-09\PG=C02V [C2(O1),SGV(H2)]\\@ + + + I LOVE MANKIND - IT'S PEOPLE I CAN'T STAND. + -- LINUS OF PEANUTS + Job cpu time: 0 days 1 hours 54 minutes 46.8 seconds. + File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 06:03:58 2019. diff --git a/G09/Large_core/Molecules/avtz/H2O2.out b/G09/Large_core/Molecules/avtz/H2O2.out new file mode 100644 index 0000000..cf910a1 --- /dev/null +++ b/G09/Large_core/Molecules/avtz/H2O2.out @@ -0,0 +1,11123 @@ + Entering Gaussian System, Link 0=g09 + Input=H2O2.inp + Output=H2O2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-125712.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 125713. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 06:03:58 2019, MaxMem= 13421772800 cpu: 1.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + O + O 1 AA + H 1 AH4 2 H4AA + H 2 AH4 1 H4AA 3 H4AAH8 0 + Variables: + AA 1.44583 + AH4 0.96725 + H4AA 100.44937 + H4AAH8 112.3368 + + NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 + IAtWgt= 16 16 1 1 + AtmWgt= 15.9949146 15.9949146 1.0078250 1.0078250 + NucSpn= 0 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 + AtZNuc= 8.0000000 8.0000000 1.0000000 1.0000000 + Leave Link 101 at Fri Apr 5 06:03:58 2019, MaxMem= 13421772800 cpu: 1.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.445828 + 3 1 0 0.951208 0.000000 -0.175427 + 4 1 0 -0.361507 0.879834 1.621254 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 + 1 O 0.000000 + 2 O 1.445828 0.000000 + 3 H 0.967249 1.879697 0.000000 + 4 H 1.879697 0.967249 2.392779 0.000000 + Stoichiometry H2O2 + Framework group C2[X(H2O2)] + Deg. of freedom 4 + Full point group C2 NOp 2 + Largest Abelian subgroup C2 NOp 2 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.722914 -0.058843 + 2 8 0 0.000000 -0.722914 -0.058843 + 3 1 0 0.790147 0.898341 0.470745 + 4 1 0 -0.790147 -0.898341 0.470745 + --------------------------------------------------------------------- + Rotational constants (GHZ): 302.3931524 26.6052275 25.7805318 + Leave Link 202 at Fri Apr 5 06:03:58 2019, MaxMem= 13421772800 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 82 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 1.366109326451 -0.111197460254 + 0.1533000000D+05 0.5198089434D-03 + 0.2299000000D+04 0.4020256215D-02 + 0.5224000000D+03 0.2071282673D-01 + 0.1473000000D+03 0.8101055358D-01 + 0.4755000000D+02 0.2359629851D+00 + 0.1676000000D+02 0.4426534455D+00 + 0.6207000000D+01 0.3570644227D+00 + Atom O1 Shell 2 S 6 bf 2 - 2 0.000000000000 1.366109326451 -0.111197460254 + 0.5224000000D+03 -0.4421150084D-04 + 0.1473000000D+03 -0.1225910413D-02 + 0.4755000000D+02 -0.1055177248D-01 + 0.1676000000D+02 -0.6744526326D-01 + 0.6207000000D+01 -0.1711986073D+00 + 0.6882000000D+00 0.1073298561D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 1.366109326451 -0.111197460254 + 0.1752000000D+01 0.1000000000D+01 + Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 1.366109326451 -0.111197460254 + 0.2384000000D+00 0.1000000000D+01 + Atom O1 Shell 5 S 1 bf 5 - 5 0.000000000000 1.366109326451 -0.111197460254 + 0.7376000000D-01 0.1000000000D+01 + Atom O1 Shell 6 P 3 bf 6 - 8 0.000000000000 1.366109326451 -0.111197460254 + 0.3446000000D+02 0.4116348957D-01 + 0.7749000000D+01 0.2577628359D+00 + 0.2280000000D+01 0.8024192744D+00 + Atom O1 Shell 7 P 1 bf 9 - 11 0.000000000000 1.366109326451 -0.111197460254 + 0.7156000000D+00 0.1000000000D+01 + Atom O1 Shell 8 P 1 bf 12 - 14 0.000000000000 1.366109326451 -0.111197460254 + 0.2140000000D+00 0.1000000000D+01 + Atom O1 Shell 9 P 1 bf 15 - 17 0.000000000000 1.366109326451 -0.111197460254 + 0.5974000000D-01 0.1000000000D+01 + Atom O1 Shell 10 D 1 bf 18 - 22 0.000000000000 1.366109326451 -0.111197460254 + 0.2314000000D+01 0.1000000000D+01 + Atom O1 Shell 11 D 1 bf 23 - 27 0.000000000000 1.366109326451 -0.111197460254 + 0.6450000000D+00 0.1000000000D+01 + Atom O1 Shell 12 D 1 bf 28 - 32 0.000000000000 1.366109326451 -0.111197460254 + 0.2140000000D+00 0.1000000000D+01 + Atom O1 Shell 13 F 1 bf 33 - 39 0.000000000000 1.366109326451 -0.111197460254 + 0.1428000000D+01 0.1000000000D+01 + Atom O1 Shell 14 F 1 bf 40 - 46 0.000000000000 1.366109326451 -0.111197460254 + 0.5000000000D+00 0.1000000000D+01 + Atom O2 Shell 15 S 7 bf 47 - 47 0.000000000000 -1.366109326451 -0.111197460254 + 0.1533000000D+05 0.5198089434D-03 + 0.2299000000D+04 0.4020256215D-02 + 0.5224000000D+03 0.2071282673D-01 + 0.1473000000D+03 0.8101055358D-01 + 0.4755000000D+02 0.2359629851D+00 + 0.1676000000D+02 0.4426534455D+00 + 0.6207000000D+01 0.3570644227D+00 + Atom O2 Shell 16 S 6 bf 48 - 48 0.000000000000 -1.366109326451 -0.111197460254 + 0.5224000000D+03 -0.4421150084D-04 + 0.1473000000D+03 -0.1225910413D-02 + 0.4755000000D+02 -0.1055177248D-01 + 0.1676000000D+02 -0.6744526326D-01 + 0.6207000000D+01 -0.1711986073D+00 + 0.6882000000D+00 0.1073298561D+01 + Atom O2 Shell 17 S 1 bf 49 - 49 0.000000000000 -1.366109326451 -0.111197460254 + 0.1752000000D+01 0.1000000000D+01 + Atom O2 Shell 18 S 1 bf 50 - 50 0.000000000000 -1.366109326451 -0.111197460254 + 0.2384000000D+00 0.1000000000D+01 + Atom O2 Shell 19 S 1 bf 51 - 51 0.000000000000 -1.366109326451 -0.111197460254 + 0.7376000000D-01 0.1000000000D+01 + Atom O2 Shell 20 P 3 bf 52 - 54 0.000000000000 -1.366109326451 -0.111197460254 + 0.3446000000D+02 0.4116348957D-01 + 0.7749000000D+01 0.2577628359D+00 + 0.2280000000D+01 0.8024192744D+00 + Atom O2 Shell 21 P 1 bf 55 - 57 0.000000000000 -1.366109326451 -0.111197460254 + 0.7156000000D+00 0.1000000000D+01 + Atom O2 Shell 22 P 1 bf 58 - 60 0.000000000000 -1.366109326451 -0.111197460254 + 0.2140000000D+00 0.1000000000D+01 + Atom O2 Shell 23 P 1 bf 61 - 63 0.000000000000 -1.366109326451 -0.111197460254 + 0.5974000000D-01 0.1000000000D+01 + Atom O2 Shell 24 D 1 bf 64 - 68 0.000000000000 -1.366109326451 -0.111197460254 + 0.2314000000D+01 0.1000000000D+01 + Atom O2 Shell 25 D 1 bf 69 - 73 0.000000000000 -1.366109326451 -0.111197460254 + 0.6450000000D+00 0.1000000000D+01 + Atom O2 Shell 26 D 1 bf 74 - 78 0.000000000000 -1.366109326451 -0.111197460254 + 0.2140000000D+00 0.1000000000D+01 + Atom O2 Shell 27 F 1 bf 79 - 85 0.000000000000 -1.366109326451 -0.111197460254 + 0.1428000000D+01 0.1000000000D+01 + Atom O2 Shell 28 F 1 bf 86 - 92 0.000000000000 -1.366109326451 -0.111197460254 + 0.5000000000D+00 0.1000000000D+01 + Atom H3 Shell 29 S 3 bf 93 - 93 1.493160871794 1.697617594760 0.889579682035 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H3 Shell 30 S 1 bf 94 - 94 1.493160871794 1.697617594760 0.889579682035 + 0.3258000000D+00 0.1000000000D+01 + Atom H3 Shell 31 S 1 bf 95 - 95 1.493160871794 1.697617594760 0.889579682035 + 0.1027000000D+00 0.1000000000D+01 + Atom H3 Shell 32 S 1 bf 96 - 96 1.493160871794 1.697617594760 0.889579682035 + 0.2526000000D-01 0.1000000000D+01 + Atom H3 Shell 33 P 1 bf 97 - 99 1.493160871794 1.697617594760 0.889579682035 + 0.1407000000D+01 0.1000000000D+01 + Atom H3 Shell 34 P 1 bf 100 - 102 1.493160871794 1.697617594760 0.889579682035 + 0.3880000000D+00 0.1000000000D+01 + Atom H3 Shell 35 P 1 bf 103 - 105 1.493160871794 1.697617594760 0.889579682035 + 0.1020000000D+00 0.1000000000D+01 + Atom H3 Shell 36 D 1 bf 106 - 110 1.493160871794 1.697617594760 0.889579682035 + 0.1057000000D+01 0.1000000000D+01 + Atom H3 Shell 37 D 1 bf 111 - 115 1.493160871794 1.697617594760 0.889579682035 + 0.2470000000D+00 0.1000000000D+01 + Atom H4 Shell 38 S 3 bf 116 - 116 -1.493160871794 -1.697617594760 0.889579682035 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H4 Shell 39 S 1 bf 117 - 117 -1.493160871794 -1.697617594760 0.889579682035 + 0.3258000000D+00 0.1000000000D+01 + Atom H4 Shell 40 S 1 bf 118 - 118 -1.493160871794 -1.697617594760 0.889579682035 + 0.1027000000D+00 0.1000000000D+01 + Atom H4 Shell 41 S 1 bf 119 - 119 -1.493160871794 -1.697617594760 0.889579682035 + 0.2526000000D-01 0.1000000000D+01 + Atom H4 Shell 42 P 1 bf 120 - 122 -1.493160871794 -1.697617594760 0.889579682035 + 0.1407000000D+01 0.1000000000D+01 + Atom H4 Shell 43 P 1 bf 123 - 125 -1.493160871794 -1.697617594760 0.889579682035 + 0.3880000000D+00 0.1000000000D+01 + Atom H4 Shell 44 P 1 bf 126 - 128 -1.493160871794 -1.697617594760 0.889579682035 + 0.1020000000D+00 0.1000000000D+01 + Atom H4 Shell 45 D 1 bf 129 - 133 -1.493160871794 -1.697617594760 0.889579682035 + 0.1057000000D+01 0.1000000000D+01 + Atom H4 Shell 46 D 1 bf 134 - 138 -1.493160871794 -1.697617594760 0.889579682035 + 0.2470000000D+00 0.1000000000D+01 + There are 80 symmetry adapted cartesian basis functions of A symmetry. + There are 80 symmetry adapted cartesian basis functions of B symmetry. + There are 69 symmetry adapted basis functions of A symmetry. + There are 69 symmetry adapted basis functions of B symmetry. + 138 basis functions, 198 primitive gaussians, 160 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 36.9032276141 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 06:03:59 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 138 RedAO= T EigKep= 1.78D-04 NBF= 69 69 + NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 69 69 + Leave Link 302 at Fri Apr 5 06:03:59 2019, MaxMem= 13421772800 cpu: 4.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 06:03:59 2019, MaxMem= 13421772800 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -150.937912721601 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (B) (A) (A) (B) (A) (B) (A) (A) (B) + Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) + (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) + (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) + (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) + (B) (A) (A) (A) (B) (A) (A) (A) (B) (B) (A) (B) + (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) + (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) + (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) + (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) + (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) + (A) (B) (B) (A) (B) (B) (A) (A) (B) + The electronic state of the initial guess is 1-A. + Leave Link 401 at Fri Apr 5 06:03:59 2019, MaxMem= 13421772800 cpu: 6.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=69129234. + IVT= 100530 IEndB= 100530 NGot= 13421772800 MDV= 13375646511 + LenX= 13375646511 LenY= 13375620470 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -150.778435651264 + DIIS: error= 2.98D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -150.778435651264 IErMin= 1 ErrMin= 2.98D-02 + ErrMax= 2.98D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-01 BMatP= 2.26D-01 + IDIUse=3 WtCom= 7.02D-01 WtEn= 2.98D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.508 Goal= None Shift= 0.000 + GapD= 0.508 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=1.33D-03 MaxDP=2.88D-02 OVMax= 6.12D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -150.830557281107 Delta-E= -0.052121629843 Rises=F Damp=F + DIIS: error= 8.68D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -150.830557281107 IErMin= 2 ErrMin= 8.68D-03 + ErrMax= 8.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-02 BMatP= 2.26D-01 + IDIUse=3 WtCom= 9.13D-01 WtEn= 8.68D-02 + Coeff-Com: 0.101D+00 0.899D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.919D-01 0.908D+00 + Gap= 0.547 Goal= None Shift= 0.000 + RMSDP=6.65D-04 MaxDP=2.51D-02 DE=-5.21D-02 OVMax= 2.72D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -150.838127338088 Delta-E= -0.007570056981 Rises=F Damp=F + DIIS: error= 4.04D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -150.838127338088 IErMin= 3 ErrMin= 4.04D-03 + ErrMax= 4.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-03 BMatP= 1.52D-02 + IDIUse=3 WtCom= 9.60D-01 WtEn= 4.04D-02 + Coeff-Com: -0.209D-01 0.252D+00 0.769D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.200D-01 0.242D+00 0.778D+00 + Gap= 0.518 Goal= None Shift= 0.000 + RMSDP=1.49D-04 MaxDP=3.76D-03 DE=-7.57D-03 OVMax= 8.67D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -150.839463486861 Delta-E= -0.001336148773 Rises=F Damp=F + DIIS: error= 3.90D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -150.839463486861 IErMin= 4 ErrMin= 3.90D-04 + ErrMax= 3.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-05 BMatP= 2.16D-03 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.90D-03 + Coeff-Com: -0.160D-02-0.122D-01 0.106D-01 0.100D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.159D-02-0.122D-01 0.105D-01 0.100D+01 + Gap= 0.520 Goal= None Shift= 0.000 + RMSDP=2.15D-05 MaxDP=3.64D-04 DE=-1.34D-03 OVMax= 1.25D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -150.839484617840 Delta-E= -0.000021130979 Rises=F Damp=F + DIIS: error= 1.32D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -150.839484617840 IErMin= 5 ErrMin= 1.32D-04 + ErrMax= 1.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-06 BMatP= 1.51D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 + Coeff-Com: 0.168D-02-0.167D-01-0.585D-01-0.163D+00 0.124D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.167D-02-0.167D-01-0.584D-01-0.163D+00 0.124D+01 + Gap= 0.520 Goal= None Shift= 0.000 + RMSDP=1.17D-05 MaxDP=1.90D-04 DE=-2.11D-05 OVMax= 7.62D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -150.839488086829 Delta-E= -0.000003468989 Rises=F Damp=F + DIIS: error= 2.43D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -150.839488086829 IErMin= 6 ErrMin= 2.43D-05 + ErrMax= 2.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-08 BMatP= 1.42D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.452D-03 0.565D-02 0.201D-01 0.226D-01-0.459D+00 0.141D+01 + Coeff: -0.452D-03 0.565D-02 0.201D-01 0.226D-01-0.459D+00 0.141D+01 + Gap= 0.520 Goal= None Shift= 0.000 + RMSDP=3.38D-06 MaxDP=5.90D-05 DE=-3.47D-06 OVMax= 2.30D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -150.839488288598 Delta-E= -0.000000201768 Rises=F Damp=F + DIIS: error= 3.81D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -150.839488288598 IErMin= 7 ErrMin= 3.81D-06 + ErrMax= 3.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-09 BMatP= 6.72D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.596D-04-0.897D-03-0.365D-02-0.176D-02 0.852D-01-0.376D+00 + Coeff-Com: 0.130D+01 + Coeff: 0.596D-04-0.897D-03-0.365D-02-0.176D-02 0.852D-01-0.376D+00 + Coeff: 0.130D+01 + Gap= 0.520 Goal= None Shift= 0.000 + RMSDP=6.28D-07 MaxDP=1.23D-05 DE=-2.02D-07 OVMax= 5.07D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -150.839488296052 Delta-E= -0.000000007455 Rises=F Damp=F + DIIS: error= 1.72D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -150.839488296052 IErMin= 8 ErrMin= 1.72D-06 + ErrMax= 1.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-10 BMatP= 2.25D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.722D-06 0.115D-03 0.672D-03-0.226D-02-0.104D-01 0.107D+00 + Coeff-Com: -0.738D+00 0.164D+01 + Coeff: -0.722D-06 0.115D-03 0.672D-03-0.226D-02-0.104D-01 0.107D+00 + Coeff: -0.738D+00 0.164D+01 + Gap= 0.520 Goal= None Shift= 0.000 + RMSDP=2.79D-07 MaxDP=5.02D-06 DE=-7.45D-09 OVMax= 3.03D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -150.839488297406 Delta-E= -0.000000001354 Rises=F Damp=F + DIIS: error= 6.46D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -150.839488297406 IErMin= 9 ErrMin= 6.46D-07 + ErrMax= 6.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-11 BMatP= 3.08D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.675D-05 0.410D-04 0.448D-04 0.178D-02-0.538D-02-0.144D-01 + Coeff-Com: 0.280D+00-0.955D+00 0.169D+01 + Coeff: -0.675D-05 0.410D-04 0.448D-04 0.178D-02-0.538D-02-0.144D-01 + Coeff: 0.280D+00-0.955D+00 0.169D+01 + Gap= 0.520 Goal= None Shift= 0.000 + RMSDP=1.22D-07 MaxDP=2.12D-06 DE=-1.35D-09 OVMax= 1.40D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -150.839488297604 Delta-E= -0.000000000198 Rises=F Damp=F + DIIS: error= 1.82D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -150.839488297604 IErMin=10 ErrMin= 1.82D-07 + ErrMax= 1.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-12 BMatP= 3.83D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.228D-05-0.302D-04-0.104D-03-0.838D-04 0.247D-02-0.747D-02 + Coeff-Com: -0.171D-02 0.888D-01-0.512D+00 0.143D+01 + Coeff: 0.228D-05-0.302D-04-0.104D-03-0.838D-04 0.247D-02-0.747D-02 + Coeff: -0.171D-02 0.888D-01-0.512D+00 0.143D+01 + Gap= 0.520 Goal= None Shift= 0.000 + RMSDP=3.90D-08 MaxDP=6.75D-07 DE=-1.98D-10 OVMax= 4.36D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -150.839488297615 Delta-E= -0.000000000011 Rises=F Damp=F + DIIS: error= 2.15D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -150.839488297615 IErMin=11 ErrMin= 2.15D-08 + ErrMax= 2.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-14 BMatP= 3.01D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.701D-07 0.254D-05 0.148D-04-0.378D-04-0.252D-03 0.172D-02 + Coeff-Com: -0.101D-01 0.249D-01 0.289D-02-0.224D+00 0.120D+01 + Coeff: -0.701D-07 0.254D-05 0.148D-04-0.378D-04-0.252D-03 0.172D-02 + Coeff: -0.101D-01 0.249D-01 0.289D-02-0.224D+00 0.120D+01 + Gap= 0.520 Goal= None Shift= 0.000 + RMSDP=4.35D-09 MaxDP=6.59D-08 DE=-1.09D-11 OVMax= 4.16D-07 + + SCF Done: E(ROHF) = -150.839488298 A.U. after 11 cycles + NFock= 11 Conv=0.43D-08 -V/T= 2.0018 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.505639630093D+02 PE=-4.320390915629D+02 EE= 9.373241264195D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 06:04:01 2019, MaxMem= 13421772800 cpu: 41.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.19D-04 + Largest core mixing into a valence orbital is 2.07D-05 + Largest valence mixing into a core orbital is 1.19D-04 + Largest core mixing into a valence orbital is 2.07D-05 + Range of M.O.s used for correlation: 3 138 + NBasis= 138 NAE= 9 NBE= 9 NFC= 2 NFV= 0 + NROrb= 136 NOA= 7 NOB= 7 NVA= 129 NVB= 129 + + **** Warning!!: The largest alpha MO coefficient is 0.13552179D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.13552179D+02 + + Singles contribution to E2= -0.3344106522D-14 + Leave Link 801 at Fri Apr 5 06:04:01 2019, MaxMem= 13421772800 cpu: 10.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 13421084231 + LASXX= 4231711 LTotXX= 4231711 LenRXX= 8568411 + LTotAB= 4336700 MaxLAS= 6523104 LenRXY= 0 + NonZer= 12800122 LenScr= 19660800 LnRSAI= 6523104 + LnScr1= 10092544 LExtra= 0 Total= 44844859 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 13421084231 + LASXX= 4231711 LTotXX= 4231711 LenRXX= 8135026 + LTotAB= 3903315 MaxLAS= 6523104 LenRXY= 0 + NonZer= 12366737 LenScr= 19005440 LnRSAI= 6523104 + LnScr1= 10092544 LExtra= 0 Total= 43756114 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1603680320D-01 E2= -0.6300596843D-01 + alpha-beta T2 = 0.9327136471D-01 E2= -0.3824338359D+00 + beta-beta T2 = 0.1603680320D-01 E2= -0.6300596843D-01 + ANorm= 0.1060822780D+01 + E2 = -0.5084457727D+00 EUMP2 = -0.15134793407033D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.15083948830D+03 E(PMP2)= -0.15134793407D+03 + Leave Link 804 at Fri Apr 5 06:04:04 2019, MaxMem= 13421772800 cpu: 58.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=69030250. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.12457625D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.0823973D-01 conv= 1.00D-05. + RLE energy= -0.4978788099 + E3= -0.16663892D-02 EROMP3= -0.15134960046D+03 + E4(SDQ)= -0.57642383D-02 ROMP4(SDQ)= -0.15135536470D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.49765454 E(Corr)= -151.33714283 + NORM(A)= 0.10575431D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.9269821D-01 conv= 1.00D-05. + RLE energy= -0.4982694583 + DE(Corr)= -0.49934334 E(CORR)= -151.33883163 Delta=-1.69D-03 + NORM(A)= 0.10574637D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.7667965D-01 conv= 1.00D-05. + RLE energy= -0.5059977581 + DE(Corr)= -0.50284144 E(CORR)= -151.34232974 Delta=-3.50D-03 + NORM(A)= 0.10604227D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.4775910D-01 conv= 1.00D-05. + RLE energy= -0.5161473326 + DE(Corr)= -0.50679981 E(CORR)= -151.34628811 Delta=-3.96D-03 + NORM(A)= 0.10675849D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.7981853D-02 conv= 1.00D-05. + RLE energy= -0.5145351199 + DE(Corr)= -0.51622896 E(CORR)= -151.35571726 Delta=-9.43D-03 + NORM(A)= 0.10664093D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 6.7499944D-03 conv= 1.00D-05. + RLE energy= -0.5146406797 + DE(Corr)= -0.51448319 E(CORR)= -151.35397148 Delta= 1.75D-03 + NORM(A)= 0.10665690D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.9128513D-03 conv= 1.00D-05. + RLE energy= -0.5146232186 + DE(Corr)= -0.51462705 E(CORR)= -151.35411535 Delta=-1.44D-04 + NORM(A)= 0.10665793D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.0203264D-03 conv= 1.00D-05. + RLE energy= -0.5146305486 + DE(Corr)= -0.51463343 E(CORR)= -151.35412173 Delta=-6.38D-06 + NORM(A)= 0.10665805D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.4739614D-04 conv= 1.00D-05. + RLE energy= -0.5146288923 + DE(Corr)= -0.51462648 E(CORR)= -151.35411478 Delta= 6.95D-06 + NORM(A)= 0.10665814D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.9689373D-04 conv= 1.00D-05. + RLE energy= -0.5146271771 + DE(Corr)= -0.51462840 E(CORR)= -151.35411669 Delta=-1.92D-06 + NORM(A)= 0.10665806D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.2110474D-04 conv= 1.00D-05. + RLE energy= -0.5146283310 + DE(Corr)= -0.51462796 E(CORR)= -151.35411625 Delta= 4.39D-07 + NORM(A)= 0.10665812D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 6.2427303D-05 conv= 1.00D-05. + RLE energy= -0.5146282101 + DE(Corr)= -0.51462822 E(CORR)= -151.35411652 Delta=-2.63D-07 + NORM(A)= 0.10665814D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.0269044D-05 conv= 1.00D-05. + RLE energy= -0.5146285152 + DE(Corr)= -0.51462841 E(CORR)= -151.35411671 Delta=-1.89D-07 + NORM(A)= 0.10665817D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.4332208D-05 conv= 1.00D-05. + RLE energy= -0.5146284933 + DE(Corr)= -0.51462846 E(CORR)= -151.35411676 Delta=-5.46D-08 + NORM(A)= 0.10665818D+01 + Iteration Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 6.2162154D-06 conv= 1.00D-05. + RLE energy= -0.5146285230 + DE(Corr)= -0.51462851 E(CORR)= -151.35411681 Delta=-5.10D-08 + NORM(A)= 0.10665819D+01 + CI/CC converged in 15 iterations to DelEn=-5.10D-08 Conv= 1.00D-07 ErrA1= 6.22D-06 Conv= 1.00D-05 + Largest amplitude= 4.64D-02 + Time for triples= 13695.16 seconds. + T4(CCSD)= -0.20840478D-01 + T5(CCSD)= 0.76419425D-03 + CCSD(T)= -0.15137419310D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 06:16:01 2019, MaxMem= 13421772800 cpu: 16616.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) + Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) + (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) + (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) + (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) + (B) (A) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) + (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) + (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) + (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) + (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) + (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) + (A) (B) (B) (A) (B) (B) (A) (A) (B) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -20.63340 -20.63311 -1.47870 -1.21446 -0.71628 + Alpha occ. eigenvalues -- -0.71159 -0.61164 -0.51846 -0.48751 + Alpha virt. eigenvalues -- 0.03254 0.04172 0.11063 0.13176 0.15753 + Alpha virt. eigenvalues -- 0.17028 0.18730 0.19416 0.19918 0.22639 + Alpha virt. eigenvalues -- 0.25140 0.27558 0.32329 0.34229 0.34394 + Alpha virt. eigenvalues -- 0.36982 0.37233 0.43444 0.45052 0.61639 + Alpha virt. eigenvalues -- 0.64448 0.69957 0.72341 0.76532 0.78132 + Alpha virt. eigenvalues -- 0.78681 0.79527 0.80625 0.83672 0.86309 + Alpha virt. eigenvalues -- 0.90267 0.93502 0.93863 0.95521 0.99050 + Alpha virt. eigenvalues -- 0.99850 1.01379 1.01783 1.02596 1.04820 + Alpha virt. eigenvalues -- 1.10397 1.15648 1.23818 1.30860 1.35249 + Alpha virt. eigenvalues -- 1.37837 1.44982 1.52742 1.54637 1.56540 + Alpha virt. eigenvalues -- 1.67668 1.83164 1.94039 1.99357 2.03056 + Alpha virt. eigenvalues -- 2.11707 2.11971 2.24168 2.24851 2.26556 + Alpha virt. eigenvalues -- 2.30929 2.36379 2.39267 2.43872 2.49036 + Alpha virt. eigenvalues -- 2.53411 2.57405 2.59126 2.65077 2.71145 + Alpha virt. eigenvalues -- 2.72482 2.79141 2.81303 2.93555 2.93903 + Alpha virt. eigenvalues -- 3.15685 3.19978 3.21642 3.28255 3.72486 + Alpha virt. eigenvalues -- 3.81436 4.11046 4.16671 4.20815 4.22593 + Alpha virt. eigenvalues -- 4.27093 4.32309 4.44361 4.46111 4.47309 + Alpha virt. eigenvalues -- 4.55331 4.73464 4.76212 4.90905 5.05092 + Alpha virt. eigenvalues -- 5.19805 5.29308 5.30283 5.41678 5.41851 + Alpha virt. eigenvalues -- 5.83593 6.17903 6.37385 6.39551 6.47010 + Alpha virt. eigenvalues -- 6.62031 6.64893 6.74039 6.93014 6.94954 + Alpha virt. eigenvalues -- 7.08029 7.17586 7.19328 7.22017 7.23620 + Alpha virt. eigenvalues -- 7.24995 7.26070 7.28451 7.34261 7.42301 + Alpha virt. eigenvalues -- 7.55133 7.58444 7.82775 8.01719 8.15772 + Alpha virt. eigenvalues -- 8.46442 8.54407 14.28124 15.36434 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -20.63340 -20.63311 -1.47870 -1.21446 -0.71628 + 1 1 O 1S 0.69072 0.69075 -0.14313 -0.14559 0.01368 + 2 2S -0.00651 -0.00633 0.34781 0.36041 -0.03961 + 3 3S 0.03057 0.03087 0.09405 0.10205 -0.01043 + 4 4S 0.00071 -0.00035 0.19286 0.24575 -0.07681 + 5 5S 0.00040 -0.00196 0.01663 0.01959 -0.00351 + 6 6PX 0.00087 0.00087 0.01572 0.03668 0.08752 + 7 6PY -0.00096 -0.00112 -0.03716 0.04520 0.10900 + 8 6PZ 0.00067 0.00065 0.01367 0.02078 0.17054 + 9 7PX -0.00075 -0.00077 0.02265 0.04820 0.10264 + 10 7PY 0.00066 0.00150 -0.05519 0.05370 0.13998 + 11 7PZ -0.00065 -0.00054 0.01914 0.02796 0.21166 + 12 8PX -0.00047 -0.00041 0.00356 0.01261 0.04419 + 13 8PY -0.00103 0.00015 -0.01444 0.01683 0.07395 + 14 8PZ 0.00001 -0.00029 0.00675 0.00894 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0.00015 0.00015 0.00000 + 37 13F-2 0.00006 0.00003 0.00003 0.00000 + 38 13F+3 0.00019 0.00010 0.00010 0.00000 + 39 13F-3 0.00039 0.00019 0.00019 0.00000 + 40 14F 0 0.00081 0.00041 0.00041 0.00000 + 41 14F+1 0.00017 0.00008 0.00008 0.00000 + 42 14F-1 0.00076 0.00038 0.00038 0.00000 + 43 14F+2 0.00172 0.00086 0.00086 0.00000 + 44 14F-2 -0.00009 -0.00005 -0.00005 0.00000 + 45 14F+3 0.00190 0.00095 0.00095 0.00000 + 46 14F-3 0.00099 0.00050 0.00050 0.00000 + 47 2 O 1S 1.96267 0.98133 0.98133 0.00000 + 48 2S 1.01297 0.50648 0.50648 0.00000 + 49 3S 0.24000 0.12000 0.12000 0.00000 + 50 4S 0.63832 0.31916 0.31916 0.00000 + 51 5S 0.04439 0.02219 0.02219 0.00000 + 52 6PX 0.44923 0.22462 0.22462 0.00000 + 53 6PY 0.26054 0.13027 0.13027 0.00000 + 54 6PZ 0.50199 0.25100 0.25100 0.00000 + 55 7PX 0.74770 0.37385 0.37385 0.00000 + 56 7PY 0.50806 0.25403 0.25403 0.00000 + 57 7PZ 0.82053 0.41026 0.41026 0.00000 + 58 8PX 0.37168 0.18584 0.18584 0.00000 + 59 8PY 0.22748 0.11374 0.11374 0.00000 + 60 8PZ 0.42347 0.21173 0.21173 0.00000 + 61 9PX 0.01299 0.00649 0.00649 0.00000 + 62 9PY 0.00165 0.00082 0.00082 0.00000 + 63 9PZ 0.01563 0.00782 0.00782 0.00000 + 64 10D 0 0.00041 0.00021 0.00021 0.00000 + 65 10D+1 0.00095 0.00048 0.00048 0.00000 + 66 10D-1 0.00031 0.00015 0.00015 0.00000 + 67 10D+2 0.00150 0.00075 0.00075 0.00000 + 68 10D-2 0.00030 0.00015 0.00015 0.00000 + 69 11D 0 0.00399 0.00200 0.00200 0.00000 + 70 11D+1 0.00504 0.00252 0.00252 0.00000 + 71 11D-1 0.00592 0.00296 0.00296 0.00000 + 72 11D+2 0.01463 0.00732 0.00732 0.00000 + 73 11D-2 0.00522 0.00261 0.00261 0.00000 + 74 12D 0 -0.00022 -0.00011 -0.00011 0.00000 + 75 12D+1 -0.00027 -0.00013 -0.00013 0.00000 + 76 12D-1 -0.00020 -0.00010 -0.00010 0.00000 + 77 12D+2 -0.00058 -0.00029 -0.00029 0.00000 + 78 12D-2 -0.00353 -0.00176 -0.00176 0.00000 + 79 13F 0 0.00020 0.00010 0.00010 0.00000 + 80 13F+1 0.00010 0.00005 0.00005 0.00000 + 81 13F-1 0.00029 0.00014 0.00014 0.00000 + 82 13F+2 0.00030 0.00015 0.00015 0.00000 + 83 13F-2 0.00006 0.00003 0.00003 0.00000 + 84 13F+3 0.00019 0.00010 0.00010 0.00000 + 85 13F-3 0.00039 0.00019 0.00019 0.00000 + 86 14F 0 0.00081 0.00041 0.00041 0.00000 + 87 14F+1 0.00017 0.00008 0.00008 0.00000 + 88 14F-1 0.00076 0.00038 0.00038 0.00000 + 89 14F+2 0.00172 0.00086 0.00086 0.00000 + 90 14F-2 -0.00009 -0.00005 -0.00005 0.00000 + 91 14F+3 0.00190 0.00095 0.00095 0.00000 + 92 14F-3 0.00099 0.00050 0.00050 0.00000 + 93 3 H 1S 0.24909 0.12454 0.12454 0.00000 + 94 2S 0.39071 0.19536 0.19536 0.00000 + 95 3S -0.01107 -0.00553 -0.00553 0.00000 + 96 4S -0.00168 -0.00084 -0.00084 0.00000 + 97 5PX 0.01045 0.00522 0.00522 0.00000 + 98 5PY 0.00260 0.00130 0.00130 0.00000 + 99 5PZ 0.00708 0.00354 0.00354 0.00000 + 100 6PX 0.01474 0.00737 0.00737 0.00000 + 101 6PY 0.01514 0.00757 0.00757 0.00000 + 102 6PZ 0.01999 0.01000 0.01000 0.00000 + 103 7PX 0.00152 0.00076 0.00076 0.00000 + 104 7PY -0.00028 -0.00014 -0.00014 0.00000 + 105 7PZ 0.00365 0.00183 0.00183 0.00000 + 106 8D 0 0.00189 0.00094 0.00094 0.00000 + 107 8D+1 0.00191 0.00096 0.00096 0.00000 + 108 8D-1 0.00058 0.00029 0.00029 0.00000 + 109 8D+2 0.00166 0.00083 0.00083 0.00000 + 110 8D-2 0.00125 0.00062 0.00062 0.00000 + 111 9D 0 0.00439 0.00219 0.00219 0.00000 + 112 9D+1 0.00003 0.00001 0.00001 0.00000 + 113 9D-1 0.00199 0.00099 0.00099 0.00000 + 114 9D+2 -0.00026 -0.00013 -0.00013 0.00000 + 115 9D-2 0.00406 0.00203 0.00203 0.00000 + 116 4 H 1S 0.24909 0.12454 0.12454 0.00000 + 117 2S 0.39071 0.19536 0.19536 0.00000 + 118 3S -0.01107 -0.00553 -0.00553 0.00000 + 119 4S -0.00168 -0.00084 -0.00084 0.00000 + 120 5PX 0.01045 0.00522 0.00522 0.00000 + 121 5PY 0.00260 0.00130 0.00130 0.00000 + 122 5PZ 0.00708 0.00354 0.00354 0.00000 + 123 6PX 0.01474 0.00737 0.00737 0.00000 + 124 6PY 0.01514 0.00757 0.00757 0.00000 + 125 6PZ 0.01999 0.01000 0.01000 0.00000 + 126 7PX 0.00152 0.00076 0.00076 0.00000 + 127 7PY -0.00028 -0.00014 -0.00014 0.00000 + 128 7PZ 0.00365 0.00183 0.00183 0.00000 + 129 8D 0 0.00189 0.00094 0.00094 0.00000 + 130 8D+1 0.00191 0.00096 0.00096 0.00000 + 131 8D-1 0.00058 0.00029 0.00029 0.00000 + 132 8D+2 0.00166 0.00083 0.00083 0.00000 + 133 8D-2 0.00125 0.00062 0.00062 0.00000 + 134 9D 0 0.00439 0.00219 0.00219 0.00000 + 135 9D+1 0.00003 0.00001 0.00001 0.00000 + 136 9D-1 0.00199 0.00099 0.00099 0.00000 + 137 9D+2 -0.00026 -0.00013 -0.00013 0.00000 + 138 9D-2 0.00406 0.00203 0.00203 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 + 1 O 8.132731 -0.087400 0.245875 -0.010639 + 2 O -0.087400 8.132731 -0.010639 0.245875 + 3 H 0.245875 -0.010639 0.479061 0.005135 + 4 H -0.010639 0.245875 0.005135 0.479061 + Atomic-Atomic Spin Densities. + 1 2 3 4 + 1 O 0.000000 0.000000 0.000000 0.000000 + 2 O 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 O -0.280568 0.000000 + 2 O -0.280568 0.000000 + 3 H 0.280568 0.000000 + 4 H 0.280568 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O 0.000000 0.000000 + 2 O 0.000000 0.000000 + Electronic spatial extent (au): = 66.0807 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 1.8831 Tot= 1.8831 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -9.5185 YY= -11.4411 ZZ= -11.6134 + XY= 3.0499 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.3392 YY= -0.5834 ZZ= -0.7558 + XY= 3.0499 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 1.1136 XYY= 0.0000 + XXY= 0.0000 XXZ= 1.6067 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 2.0135 XYZ= 1.8177 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -10.1496 YYYY= -45.2334 ZZZZ= -10.8987 XXXY= 0.4567 + XXXZ= 0.0000 YYYX= 1.3063 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -8.3910 XXZZ= -3.1288 YYZZ= -9.9419 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.1678 + N-N= 3.690322761405D+01 E-N=-4.320390920413D+02 KE= 1.505639630093D+02 + Symmetry A KE= 7.702439685607D+01 + Symmetry B KE= 7.353956615326D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -20.633398 29.197484 + 2 O -20.633110 29.199576 + 3 O -1.478698 2.578473 + 4 O -1.214461 2.914850 + 5 O -0.716277 1.977563 + 6 O -0.711594 2.072842 + 7 O -0.611641 2.262656 + 8 O -0.518463 2.496023 + 9 O -0.487510 2.582515 + 10 V 0.032542 0.100637 + 11 V 0.041718 0.097995 + 12 V 0.110632 0.289712 + 13 V 0.131759 0.250665 + 14 V 0.157526 0.542230 + 15 V 0.170280 0.324935 + 16 V 0.187304 0.312386 + 17 V 0.194161 0.264479 + 18 V 0.199182 0.275674 + 19 V 0.226393 0.375426 + 20 V 0.251396 0.316843 + 21 V 0.275577 2.081724 + 22 V 0.323291 0.452153 + 23 V 0.342293 0.445709 + 24 V 0.343943 0.462011 + 25 V 0.369815 0.558235 + 26 V 0.372332 0.972232 + 27 V 0.434439 0.997610 + 28 V 0.450516 1.211581 + 29 V 0.616391 0.926393 + 30 V 0.644480 0.898671 + 31 V 0.699573 0.846715 + 32 V 0.723415 1.005544 + 33 V 0.765325 0.977058 + 34 V 0.781316 1.145633 + 35 V 0.786811 1.183535 + 36 V 0.795270 0.976871 + 37 V 0.806246 1.216602 + 38 V 0.836722 1.329164 + 39 V 0.863089 1.014228 + 40 V 0.902667 0.986187 + 41 V 0.935022 1.042034 + 42 V 0.938631 1.237207 + 43 V 0.955210 1.231369 + 44 V 0.990500 1.675925 + 45 V 0.998498 1.798434 + 46 V 1.013792 1.235104 + 47 V 1.017831 1.417843 + 48 V 1.025957 1.439700 + 49 V 1.048199 1.327879 + 50 V 1.103974 1.636463 + 51 V 1.156483 1.706591 + 52 V 1.238180 1.392387 + 53 V 1.308602 1.671107 + 54 V 1.352494 1.642710 + 55 V 1.378365 1.832485 + 56 V 1.449822 2.015985 + 57 V 1.527423 1.833327 + 58 V 1.546366 1.919149 + 59 V 1.565403 1.847847 + 60 V 1.676681 2.363754 + 61 V 1.831642 2.468965 + 62 V 1.940395 2.790264 + 63 V 1.993571 3.021215 + 64 V 2.030563 2.526193 + 65 V 2.117066 2.700877 + 66 V 2.119714 2.720544 + 67 V 2.241676 2.734117 + 68 V 2.248507 2.832927 + 69 V 2.265562 2.906436 + 70 V 2.309287 2.805196 + 71 V 2.363788 2.853941 + 72 V 2.392672 2.775555 + 73 V 2.438719 2.998358 + 74 V 2.490357 2.812273 + 75 V 2.534105 3.094893 + 76 V 2.574053 3.231163 + 77 V 2.591256 3.169422 + 78 V 2.650766 3.084056 + 79 V 2.711453 3.340632 + 80 V 2.724822 3.132775 + 81 V 2.791414 3.197871 + 82 V 2.813032 3.177756 + 83 V 2.935548 3.397934 + 84 V 2.939030 3.715402 + 85 V 3.156845 4.661238 + 86 V 3.199785 4.865014 + 87 V 3.216425 4.093965 + 88 V 3.282549 3.996463 + 89 V 3.724864 4.770367 + 90 V 3.814356 4.867351 + 91 V 4.110465 4.468784 + 92 V 4.166705 7.258339 + 93 V 4.208149 5.653666 + 94 V 4.225932 5.324764 + 95 V 4.270931 6.807645 + 96 V 4.323094 5.051120 + 97 V 4.443612 6.966356 + 98 V 4.461110 6.080747 + 99 V 4.473093 5.367444 + 100 V 4.553312 5.209946 + 101 V 4.734640 6.213944 + 102 V 4.762125 7.982495 + 103 V 4.909055 6.903914 + 104 V 5.050921 6.105853 + 105 V 5.198050 6.995271 + 106 V 5.293077 6.875807 + 107 V 5.302829 7.150430 + 108 V 5.416777 7.286149 + 109 V 5.418509 7.081214 + 110 V 5.835926 9.198418 + 111 V 6.179029 8.559670 + 112 V 6.373846 8.717494 + 113 V 6.395514 7.648853 + 114 V 6.470102 7.679088 + 115 V 6.620307 7.781129 + 116 V 6.648933 7.697252 + 117 V 6.740386 7.755095 + 118 V 6.930139 8.379401 + 119 V 6.949541 8.279233 + 120 V 7.080294 8.296024 + 121 V 7.175858 9.342467 + 122 V 7.193276 8.924246 + 123 V 7.220170 8.360219 + 124 V 7.236203 8.920823 + 125 V 7.249951 9.180824 + 126 V 7.260696 9.717260 + 127 V 7.284512 9.733748 + 128 V 7.342612 9.712868 + 129 V 7.423006 10.336698 + 130 V 7.551327 9.849000 + 131 V 7.584445 9.830857 + 132 V 7.827749 10.272619 + 133 V 8.017186 10.356476 + 134 V 8.157724 11.300096 + 135 V 8.464416 11.330519 + 136 V 8.544068 11.204684 + 137 V 14.281245 36.718951 + 138 V 15.364338 40.244269 + Total kinetic energy from orbitals= 1.505639630093D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + 2 O(17) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 06:16:02 2019, MaxMem= 13421772800 cpu: 13.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\H2O2\LOOS\05-Apr-2019 + \0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\O\O,1,1.4458278 + 4\H,1,0.9672488,2,100.44937014\H,2,0.9672488,1,100.44937014,3,112.3367 + 9746,0\\Version=ES64L-G09RevD.01\State=1-A\HF=-150.8394883\MP2=-151.34 + 79341\MP3=-151.3496005\PUHF=-150.8394883\PMP2-0=-151.3479341\MP4SDQ=-1 + 51.3553647\CCSD=-151.3541168\CCSD(T)=-151.3741931\RMSD=4.346e-09\PG=C0 + 2 [X(H2O2)]\\@ + + + The chemist is a guest at the physicist's table and + frequently dines well. + -- Richard Bersohn + Job cpu time: 0 days 4 hours 39 minutes 20.7 seconds. + File lengths (MBytes): RWF= 625 Int= 0 D2E= 0 Chk= 3 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 06:16:02 2019. diff --git a/G09/Large_core/Molecules/avtz/H2S.out b/G09/Large_core/Molecules/avtz/H2S.out new file mode 100644 index 0000000..65ec718 --- /dev/null +++ b/G09/Large_core/Molecules/avtz/H2S.out @@ -0,0 +1,5954 @@ + Entering Gaussian System, Link 0=g09 + Input=H2S.inp + Output=H2S.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-126107.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 126108. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 06:16:02 2019, MaxMem= 13421772800 cpu: 1.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + S + X 1 1. + H 1 R 2 A + H 1 R 2 A 3 180. 0 + Variables: + R 1.34532 + A 46.20926 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 32 1 1 + AtmWgt= 31.9720718 1.0078250 1.0078250 + NucSpn= 0 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 + AtZNuc= 16.0000000 1.0000000 1.0000000 + Leave Link 101 at Fri Apr 5 06:16:02 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 0.000000 0.000000 0.000000 + 2 1 0 0.971148 0.000000 0.930996 + 3 1 0 -0.971148 0.000000 0.930996 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 S 0.000000 + 2 H 1.345318 0.000000 + 3 H 1.345318 1.942295 0.000000 + Stoichiometry H2S + Framework group C2V[C2(S),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 0.000000 0.000000 0.103444 + 2 1 0 0.000000 0.971148 -0.827552 + 3 1 0 0.000000 -0.971148 -0.827552 + --------------------------------------------------------------------- + Rotational constants (GHZ): 307.5089473 265.8468824 142.5821291 + Leave Link 202 at Fri Apr 5 06:16:02 2019, MaxMem= 13421772800 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 13 primitive shells out of 86 were deleted. + AO basis set (Overlap normalization): + Atom S1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.195480818068 + 0.3741000000D+06 0.5425113228D-04 + 0.5605000000D+05 0.4211790315D-03 + 0.1276000000D+05 0.2208660086D-02 + 0.3615000000D+04 0.9199598750D-02 + 0.1183000000D+04 0.3213735190D-01 + 0.4288000000D+03 0.9474510879D-01 + 0.1678000000D+03 0.2238325198D+00 + 0.6947000000D+02 0.3748153925D+00 + 0.2984000000D+02 0.3296923919D+00 + 0.1272000000D+02 0.8466651172D-01 + 0.5244000000D+01 -0.1203631365D-02 + Atom S1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.195480818068 + 0.3615000000D+04 -0.6417861173D-05 + 0.1183000000D+04 -0.1906784738D-03 + 0.4288000000D+03 -0.1488973130D-02 + 0.1678000000D+03 -0.1015373592D-01 + 0.6947000000D+02 -0.4321086128D-01 + 0.2984000000D+02 -0.1051992395D+00 + 0.1272000000D+02 0.3204684289D-01 + 0.5244000000D+01 0.5225213045D+00 + 0.2219000000D+01 0.5465588535D+00 + Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.195480818068 + 0.1183000000D+04 0.4301058736D-05 + 0.1678000000D+03 0.2119665796D-03 + 0.6947000000D+02 0.8527390273D-03 + 0.2984000000D+02 0.4419341710D-02 + 0.1272000000D+02 -0.1086181378D-02 + 0.5244000000D+01 -0.7362011711D-01 + 0.2219000000D+01 -0.3499851706D+00 + 0.3490000000D+00 0.1160022394D+01 + Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.195480818068 + 0.7767000000D+00 0.1000000000D+01 + Atom S1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.195480818068 + 0.1322000000D+00 0.1000000000D+01 + Atom S1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.195480818068 + 0.4970000000D-01 0.1000000000D+01 + Atom S1 Shell 7 P 6 bf 7 - 9 0.000000000000 0.000000000000 0.195480818068 + 0.5744000000D+03 0.2495012134D-02 + 0.1358000000D+03 0.1985550782D-01 + 0.4319000000D+02 0.9117959218D-01 + 0.1587000000D+02 0.2622309055D+00 + 0.6208000000D+01 0.4468316811D+00 + 0.2483000000D+01 0.3655010168D+00 + Atom S1 Shell 8 P 6 bf 10 - 12 0.000000000000 0.000000000000 0.195480818068 + 0.1358000000D+03 -0.7091748681D-05 + 0.4319000000D+02 -0.1065836619D-02 + 0.1587000000D+02 -0.5910788532D-02 + 0.6208000000D+01 -0.2268816359D-01 + 0.2483000000D+01 -0.1079400613D-01 + 0.3229000000D+00 0.1005933734D+01 + Atom S1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.195480818068 + 0.8688000000D+00 0.1000000000D+01 + Atom S1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.195480818068 + 0.1098000000D+00 0.1000000000D+01 + Atom S1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.195480818068 + 0.3510000000D-01 0.1000000000D+01 + Atom S1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.195480818068 + 0.2690000000D+00 0.1000000000D+01 + Atom S1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.195480818068 + 0.8190000000D+00 0.1000000000D+01 + Atom S1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.195480818068 + 0.1010000000D+00 0.1000000000D+01 + Atom S1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.195480818068 + 0.5570000000D+00 0.1000000000D+01 + Atom S1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.195480818068 + 0.2180000000D+00 0.1000000000D+01 + Atom H2 Shell 17 S 3 bf 51 - 51 0.000000000000 1.835203005100 -1.563846544547 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H2 Shell 18 S 1 bf 52 - 52 0.000000000000 1.835203005100 -1.563846544547 + 0.3258000000D+00 0.1000000000D+01 + Atom H2 Shell 19 S 1 bf 53 - 53 0.000000000000 1.835203005100 -1.563846544547 + 0.1027000000D+00 0.1000000000D+01 + Atom H2 Shell 20 S 1 bf 54 - 54 0.000000000000 1.835203005100 -1.563846544547 + 0.2526000000D-01 0.1000000000D+01 + Atom H2 Shell 21 P 1 bf 55 - 57 0.000000000000 1.835203005100 -1.563846544547 + 0.1407000000D+01 0.1000000000D+01 + Atom H2 Shell 22 P 1 bf 58 - 60 0.000000000000 1.835203005100 -1.563846544547 + 0.3880000000D+00 0.1000000000D+01 + Atom H2 Shell 23 P 1 bf 61 - 63 0.000000000000 1.835203005100 -1.563846544547 + 0.1020000000D+00 0.1000000000D+01 + Atom H2 Shell 24 D 1 bf 64 - 68 0.000000000000 1.835203005100 -1.563846544547 + 0.1057000000D+01 0.1000000000D+01 + Atom H2 Shell 25 D 1 bf 69 - 73 0.000000000000 1.835203005100 -1.563846544547 + 0.2470000000D+00 0.1000000000D+01 + Atom H3 Shell 26 S 3 bf 74 - 74 0.000000000000 -1.835203005100 -1.563846544547 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H3 Shell 27 S 1 bf 75 - 75 0.000000000000 -1.835203005100 -1.563846544547 + 0.3258000000D+00 0.1000000000D+01 + Atom H3 Shell 28 S 1 bf 76 - 76 0.000000000000 -1.835203005100 -1.563846544547 + 0.1027000000D+00 0.1000000000D+01 + Atom H3 Shell 29 S 1 bf 77 - 77 0.000000000000 -1.835203005100 -1.563846544547 + 0.2526000000D-01 0.1000000000D+01 + Atom H3 Shell 30 P 1 bf 78 - 80 0.000000000000 -1.835203005100 -1.563846544547 + 0.1407000000D+01 0.1000000000D+01 + Atom H3 Shell 31 P 1 bf 81 - 83 0.000000000000 -1.835203005100 -1.563846544547 + 0.3880000000D+00 0.1000000000D+01 + Atom H3 Shell 32 P 1 bf 84 - 86 0.000000000000 -1.835203005100 -1.563846544547 + 0.1020000000D+00 0.1000000000D+01 + Atom H3 Shell 33 D 1 bf 87 - 91 0.000000000000 -1.835203005100 -1.563846544547 + 0.1057000000D+01 0.1000000000D+01 + Atom H3 Shell 34 D 1 bf 92 - 96 0.000000000000 -1.835203005100 -1.563846544547 + 0.2470000000D+00 0.1000000000D+01 + There are 44 symmetry adapted cartesian basis functions of A1 symmetry. + There are 12 symmetry adapted cartesian basis functions of A2 symmetry. + There are 21 symmetry adapted cartesian basis functions of B1 symmetry. + There are 32 symmetry adapted cartesian basis functions of B2 symmetry. + There are 37 symmetry adapted basis functions of A1 symmetry. + There are 12 symmetry adapted basis functions of A2 symmetry. + There are 19 symmetry adapted basis functions of B1 symmetry. + There are 28 symmetry adapted basis functions of B2 symmetry. + 96 basis functions, 168 primitive gaussians, 109 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 12.8595610991 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 06:16:02 2019, MaxMem= 13421772800 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 96 RedAO= T EigKep= 1.86D-04 NBF= 37 12 19 28 + NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 37 12 19 28 + Leave Link 302 at Fri Apr 5 06:16:03 2019, MaxMem= 13421772800 cpu: 4.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 06:16:03 2019, MaxMem= 13421772800 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.53D-02 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -398.369361602119 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (A2) + (B1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) + (B2) (B1) (A1) (A2) (B1) (A1) (B1) (A1) (B2) (B2) + (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (B1) (B2) + (A1) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (B2) (A2) + (A1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (B1) + (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) + (A2) (A1) (B2) (B1) (B2) (B1) (A2) (A1) (B1) (A2) + (B2) (A1) (A1) (B2) (A1) (B2) (A1) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Fri Apr 5 06:16:03 2019, MaxMem= 13421772800 cpu: 5.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=13676626. + IVT= 57809 IEndB= 57809 NGot= 13421772800 MDV= 13416172478 + LenX= 13416172478 LenY= 13416160156 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -398.688415127177 + DIIS: error= 4.30D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -398.688415127177 IErMin= 1 ErrMin= 4.30D-02 + ErrMax= 4.30D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-01 BMatP= 1.04D-01 + IDIUse=3 WtCom= 5.70D-01 WtEn= 4.30D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.447 Goal= None Shift= 0.000 + GapD= 0.447 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=2.21D-03 MaxDP=7.32D-02 OVMax= 3.87D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -398.712864279167 Delta-E= -0.024449151990 Rises=F Damp=F + DIIS: error= 3.50D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -398.712864279167 IErMin= 2 ErrMin= 3.50D-03 + ErrMax= 3.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-04 BMatP= 1.04D-01 + IDIUse=3 WtCom= 9.65D-01 WtEn= 3.50D-02 + Coeff-Com: -0.789D-02 0.101D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.761D-02 0.101D+01 + Gap= 0.420 Goal= None Shift= 0.000 + RMSDP=5.04D-04 MaxDP=1.85D-02 DE=-2.44D-02 OVMax= 1.14D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -398.713586930584 Delta-E= -0.000722651417 Rises=F Damp=F + DIIS: error= 1.46D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -398.713586930584 IErMin= 3 ErrMin= 1.46D-03 + ErrMax= 1.46D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-05 BMatP= 5.92D-04 + IDIUse=3 WtCom= 9.85D-01 WtEn= 1.46D-02 + Coeff-Com: -0.115D-02 0.116D+00 0.885D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.113D-02 0.114D+00 0.887D+00 + Gap= 0.413 Goal= None Shift= 0.000 + RMSDP=6.53D-05 MaxDP=1.34D-03 DE=-7.23D-04 OVMax= 4.20D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -398.713671480243 Delta-E= -0.000084549659 Rises=F Damp=F + DIIS: error= 5.07D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -398.713671480243 IErMin= 4 ErrMin= 5.07D-04 + ErrMax= 5.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-06 BMatP= 5.70D-05 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.07D-03 + Coeff-Com: -0.139D-02-0.778D-01-0.365D-01 0.112D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.138D-02-0.774D-01-0.363D-01 0.112D+01 + Gap= 0.414 Goal= None Shift= 0.000 + RMSDP=3.25D-05 MaxDP=8.75D-04 DE=-8.45D-05 OVMax= 1.87D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -398.713688495447 Delta-E= -0.000017015204 Rises=F Damp=F + DIIS: error= 1.74D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -398.713688495447 IErMin= 5 ErrMin= 1.74D-04 + ErrMax= 1.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-07 BMatP= 6.33D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.74D-03 + Coeff-Com: 0.752D-03 0.531D-02-0.358D-01-0.299D+00 0.133D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.751D-03 0.530D-02-0.357D-01-0.299D+00 0.133D+01 + Gap= 0.414 Goal= None Shift= 0.000 + RMSDP=1.08D-05 MaxDP=2.11D-04 DE=-1.70D-05 OVMax= 8.20D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -398.713690051068 Delta-E= -0.000001555621 Rises=F Damp=F + DIIS: error= 2.66D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -398.713690051068 IErMin= 6 ErrMin= 2.66D-05 + ErrMax= 2.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.80D-09 BMatP= 3.99D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.255D-04 0.151D-02 0.601D-02-0.581D-02-0.118D+00 0.112D+01 + Coeff: -0.255D-04 0.151D-02 0.601D-02-0.581D-02-0.118D+00 0.112D+01 + Gap= 0.414 Goal= None Shift= 0.000 + RMSDP=1.64D-06 MaxDP=3.26D-05 DE=-1.56D-06 OVMax= 1.13D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -398.713690080088 Delta-E= -0.000000029020 Rises=F Damp=F + DIIS: error= 4.49D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -398.713690080088 IErMin= 7 ErrMin= 4.49D-06 + ErrMax= 4.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.61D-10 BMatP= 9.80D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.594D-04-0.592D-03 0.182D-02 0.239D-01-0.932D-01-0.726D-01 + Coeff-Com: 0.114D+01 + Coeff: -0.594D-04-0.592D-03 0.182D-02 0.239D-01-0.932D-01-0.726D-01 + Coeff: 0.114D+01 + Gap= 0.414 Goal= None Shift= 0.000 + RMSDP=4.81D-07 MaxDP=1.14D-05 DE=-2.90D-08 OVMax= 2.79D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -398.713690082205 Delta-E= -0.000000002117 Rises=F Damp=F + DIIS: error= 1.07D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -398.713690082205 IErMin= 8 ErrMin= 1.07D-06 + ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-11 BMatP= 6.61D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.173D-04 0.148D-03-0.695D-03-0.673D-02 0.297D-01-0.604D-02 + Coeff-Com: -0.339D+00 0.132D+01 + Coeff: 0.173D-04 0.148D-03-0.695D-03-0.673D-02 0.297D-01-0.604D-02 + Coeff: -0.339D+00 0.132D+01 + Gap= 0.414 Goal= None Shift= 0.000 + RMSDP=8.03D-08 MaxDP=2.80D-06 DE=-2.12D-09 OVMax= 6.40D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -398.713690082295 Delta-E= -0.000000000090 Rises=F Damp=F + DIIS: error= 2.26D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -398.713690082295 IErMin= 9 ErrMin= 2.26D-07 + ErrMax= 2.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-12 BMatP= 2.26D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.221D-05-0.129D-04 0.101D-03 0.860D-03-0.441D-02 0.871D-02 + Coeff-Com: 0.327D-01-0.396D+00 0.136D+01 + Coeff: -0.221D-05-0.129D-04 0.101D-03 0.860D-03-0.441D-02 0.871D-02 + Coeff: 0.327D-01-0.396D+00 0.136D+01 + Gap= 0.414 Goal= None Shift= 0.000 + RMSDP=2.23D-08 MaxDP=5.79D-07 DE=-9.00D-11 OVMax= 1.53D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -398.713690082301 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 1.51D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -398.713690082301 IErMin=10 ErrMin= 1.51D-08 + ErrMax= 1.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.30D-15 BMatP= 1.14D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.406D-06 0.130D-05-0.152D-04-0.152D-03 0.801D-03-0.197D-02 + Coeff-Com: -0.528D-02 0.869D-01-0.337D+00 0.126D+01 + Coeff: 0.406D-06 0.130D-05-0.152D-04-0.152D-03 0.801D-03-0.197D-02 + Coeff: -0.528D-02 0.869D-01-0.337D+00 0.126D+01 + Gap= 0.414 Goal= None Shift= 0.000 + RMSDP=2.34D-09 MaxDP=5.90D-08 DE=-5.97D-12 OVMax= 8.87D-08 + + SCF Done: E(ROHF) = -398.713690082 A.U. after 10 cycles + NFock= 10 Conv=0.23D-08 -V/T= 2.0001 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 3.986542736062D+02 PE=-9.751163687887D+02 EE= 1.648888440011D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 06:16:04 2019, MaxMem= 13421772800 cpu: 21.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.53D-02 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 4.82D-04 + Largest core mixing into a valence orbital is 1.44D-04 + Largest valence mixing into a core orbital is 4.82D-04 + Largest core mixing into a valence orbital is 1.44D-04 + Range of M.O.s used for correlation: 6 96 + NBasis= 96 NAE= 9 NBE= 9 NFC= 5 NFV= 0 + NROrb= 91 NOA= 4 NOB= 4 NVA= 87 NVB= 87 + + **** Warning!!: The largest alpha MO coefficient is 0.21026218D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.21026218D+02 + + Singles contribution to E2= -0.7029192348D-15 + Leave Link 801 at Fri Apr 5 06:16:04 2019, MaxMem= 13421772800 cpu: 9.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 13421332859 + LASXX= 368428 LTotXX= 368428 LenRXX= 752096 + LTotAB= 383668 MaxLAS= 1500772 LenRXY= 0 + NonZer= 1120524 LenScr= 2162688 LnRSAI= 1500772 + LnScr1= 2883584 LExtra= 0 Total= 7299140 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 4 LenV= 13421332859 + LASXX= 368428 LTotXX= 368428 LenRXX= 718924 + LTotAB= 350496 MaxLAS= 1500772 LenRXY= 0 + NonZer= 1087352 LenScr= 2162688 LnRSAI= 1500772 + LnScr1= 2883584 LExtra= 0 Total= 7265968 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.8875538392D-02 E2= -0.2000788312D-01 + alpha-beta T2 = 0.6056624099D-01 E2= -0.1550282550D+00 + beta-beta T2 = 0.8875538392D-02 E2= -0.2000788312D-01 + ANorm= 0.1038420588D+01 + E2 = -0.1950440212D+00 EUMP2 = -0.39890873410354D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.39871369008D+03 E(PMP2)= -0.39890873410D+03 + Leave Link 804 at Fri Apr 5 06:16:05 2019, MaxMem= 13421772800 cpu: 16.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=13620323. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + MP4(R+Q)= 0.28647860D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 4.9392131D-02 conv= 1.00D-05. + RLE energy= -0.1894417323 + E3= -0.22879896D-01 EROMP3= -0.39893161400D+03 + E4(SDQ)= -0.87813749D-03 ROMP4(SDQ)= -0.39893249214D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.18927606 E(Corr)= -398.90296614 + NORM(A)= 0.10358700D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.1243026D-01 conv= 1.00D-05. + RLE energy= -0.1967281297 + DE(Corr)= -0.21176849 E(CORR)= -398.92545857 Delta=-2.25D-02 + NORM(A)= 0.10389203D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.6069448D-01 conv= 1.00D-05. + RLE energy= -0.2079809836 + DE(Corr)= -0.21339651 E(CORR)= -398.92708660 Delta=-1.63D-03 + NORM(A)= 0.10445205D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 7.9640295D-02 conv= 1.00D-05. + RLE energy= -0.2176092033 + DE(Corr)= -0.21598077 E(CORR)= -398.92967085 Delta=-2.58D-03 + NORM(A)= 0.10501772D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 7.6275074D-03 conv= 1.00D-05. + RLE energy= -0.2182623141 + DE(Corr)= -0.21833650 E(CORR)= -398.93202659 Delta=-2.36D-03 + NORM(A)= 0.10506467D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.3840146D-03 conv= 1.00D-05. + RLE energy= -0.2185622429 + DE(Corr)= -0.21849097 E(CORR)= -398.93218105 Delta=-1.54D-04 + NORM(A)= 0.10508427D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.9400518D-04 conv= 1.00D-05. + RLE energy= -0.2185609224 + DE(Corr)= -0.21856134 E(CORR)= -398.93225143 Delta=-7.04D-05 + NORM(A)= 0.10508450D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.0349152D-04 conv= 1.00D-05. + RLE energy= -0.2185613367 + DE(Corr)= -0.21856166 E(CORR)= -398.93225174 Delta=-3.18D-07 + NORM(A)= 0.10508448D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.8279260D-05 conv= 1.00D-05. + RLE energy= -0.2185610794 + DE(Corr)= -0.21856113 E(CORR)= -398.93225122 Delta= 5.26D-07 + NORM(A)= 0.10508449D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.0936746D-05 conv= 1.00D-05. + RLE energy= -0.2185612102 + DE(Corr)= -0.21856120 E(CORR)= -398.93225128 Delta=-6.60D-08 + NORM(A)= 0.10508450D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 3.0211494D-06 conv= 1.00D-05. + RLE energy= -0.2185612222 + DE(Corr)= -0.21856121 E(CORR)= -398.93225129 Delta=-1.05D-08 + NORM(A)= 0.10508450D+01 + CI/CC converged in 11 iterations to DelEn=-1.05D-08 Conv= 1.00D-07 ErrA1= 3.02D-06 Conv= 1.00D-05 + Largest amplitude= 2.86D-02 + Time for triples= 7065.78 seconds. + T4(CCSD)= -0.86950067D-02 + T5(CCSD)= 0.12576412D-03 + CCSD(T)= -0.39894082054D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 06:21:27 2019, MaxMem= 13421772800 cpu: 7420.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A2) + (B1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B2) + (A1) (B1) (A1) (A1) (A2) (B1) (B1) (B2) (A1) (B2) + (B2) (A2) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) + (A1) (A2) (B1) (A1) (B2) (B2) (A1) (B2) (B1) (A2) + (A1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (B1) + (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) + (A2) (A1) (B2) (B1) (B2) (B1) (A2) (A1) (B1) (A2) + (B2) (A1) (A1) (B2) (A1) (B2) (A1) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -91.96802 -8.96979 -6.65106 -6.65029 -6.64903 + Alpha occ. eigenvalues -- -0.98003 -0.58780 -0.50076 -0.38542 + Alpha virt. eigenvalues -- 0.02871 0.04939 0.09067 0.10029 0.10893 + Alpha virt. eigenvalues -- 0.14108 0.16569 0.20645 0.21895 0.23842 + Alpha virt. eigenvalues -- 0.24123 0.29475 0.33265 0.34007 0.36429 + Alpha virt. eigenvalues -- 0.36821 0.36989 0.40069 0.40650 0.54022 + Alpha virt. eigenvalues -- 0.55178 0.58072 0.60939 0.68942 0.69322 + Alpha virt. eigenvalues -- 0.70722 0.78568 0.81561 0.82882 0.85035 + Alpha virt. eigenvalues -- 0.87440 0.88269 0.89437 0.91577 0.95175 + Alpha virt. eigenvalues -- 0.98786 0.99901 1.05364 1.07477 1.08349 + Alpha virt. eigenvalues -- 1.10695 1.12566 1.16009 1.19664 1.27100 + Alpha virt. eigenvalues -- 1.33745 1.57987 1.60803 1.61071 1.65468 + Alpha virt. eigenvalues -- 1.69938 1.77185 1.80921 2.05113 2.05809 + Alpha virt. eigenvalues -- 2.08667 2.19576 2.26046 2.35206 2.37134 + Alpha virt. eigenvalues -- 2.41807 2.43274 2.54857 2.59784 2.62534 + Alpha virt. eigenvalues -- 2.68467 2.84363 3.07574 3.44367 3.53822 + Alpha virt. eigenvalues -- 3.87606 3.94608 3.96423 4.00069 4.21974 + Alpha virt. eigenvalues -- 4.31830 4.34010 4.40331 4.43906 4.52058 + Alpha virt. eigenvalues -- 4.55605 4.60160 4.71208 4.86447 4.95845 + Alpha virt. eigenvalues -- 5.48745 7.65622 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O + Eigenvalues -- -91.96802 -8.96979 -6.65106 -6.65029 -6.64903 + 1 1 S 1S 0.99924 -0.27688 0.00000 -0.00156 0.00000 + 2 2S 0.00331 0.98571 0.00000 0.00678 0.00000 + 3 3S 0.00050 -0.00933 0.00000 -0.00006 0.00000 + 4 4S -0.00075 0.07014 0.00000 -0.00216 0.00000 + 5 5S -0.00015 0.00666 0.00000 0.00680 0.00000 + 6 6S -0.00006 0.00108 0.00000 -0.00062 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.97183 + 8 7PY 0.00000 0.00000 0.97007 0.00000 0.00000 + 9 7PZ -0.00009 -0.00464 0.00000 0.97071 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 -0.00642 + 11 8PY 0.00000 0.00000 -0.01148 0.00000 0.00000 + 12 8PZ -0.00020 0.00087 0.00000 -0.00936 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.06048 + 14 9PY 0.00000 0.00000 0.06483 0.00000 0.00000 + 15 9PZ 0.00009 -0.00163 0.00000 0.06316 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00122 + 17 10PY 0.00000 0.00000 0.00611 0.00000 0.00000 + 18 10PZ 0.00008 -0.00171 0.00000 -0.00032 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 -0.00052 + 20 11PY 0.00000 0.00000 0.00019 0.00000 0.00000 + 21 11PZ 0.00001 -0.00012 0.00000 -0.00012 0.00000 + 22 12D 0 0.00004 -0.00022 0.00000 0.00287 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00156 + 24 12D-1 0.00000 0.00000 0.00421 0.00000 0.00000 + 25 12D+2 -0.00004 0.00057 0.00000 -0.00046 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 13D 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0.00033 0.00017 0.00017 0.00000 + 89 8D-1 0.00054 0.00027 0.00027 0.00000 + 90 8D+2 0.00035 0.00018 0.00018 0.00000 + 91 8D-2 0.00038 0.00019 0.00019 0.00000 + 92 9D 0 0.00060 0.00030 0.00030 0.00000 + 93 9D+1 0.00167 0.00084 0.00084 0.00000 + 94 9D-1 0.00138 0.00069 0.00069 0.00000 + 95 9D+2 -0.00030 -0.00015 -0.00015 0.00000 + 96 9D-2 0.00199 0.00100 0.00100 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 S 15.563054 0.380983 0.380983 + 2 H 0.380983 0.449970 0.006536 + 3 H 0.380983 0.006536 0.449970 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 S 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 S -0.325021 0.000000 + 2 H 0.162510 0.000000 + 3 H 0.162510 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 S 0.000000 0.000000 + Electronic spatial extent (au): = 44.0926 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.0914 Tot= 1.0914 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -16.8522 YY= -12.3190 ZZ= -13.6736 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -2.5706 YY= 1.9626 ZZ= 0.6080 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -1.3323 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.2870 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.1939 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -25.2290 YYYY= -22.3626 ZZZZ= -24.6080 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -8.4480 XXZZ= -8.6355 YYZZ= -6.5298 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.285956109908D+01 E-N=-9.751163689753D+02 KE= 3.986542736062D+02 + Symmetry A1 KE= 3.223438814010D+02 + Symmetry A2 KE=-4.650662683225D-20 + Symmetry B1 KE= 3.856169412845D+01 + Symmetry B2 KE= 3.774869807683D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -91.968025 121.178074 + 2 (A1)--O -8.969794 18.707159 + 3 (B2)--O -6.651060 17.568340 + 4 (A1)--O -6.650293 17.584828 + 5 (B1)--O -6.649026 17.613667 + 6 (A1)--O -0.980032 2.034997 + 7 (B2)--O -0.587799 1.306009 + 8 (A1)--O -0.500757 1.666884 + 9 (B1)--O -0.385418 1.667180 + 10 (A1)--V 0.028709 0.101041 + 11 (B2)--V 0.049385 0.082696 + 12 (A1)--V 0.090667 0.156082 + 13 (B1)--V 0.100292 0.200851 + 14 (B2)--V 0.108934 0.222891 + 15 (A1)--V 0.141078 0.487504 + 16 (B2)--V 0.165686 0.722333 + 17 (A1)--V 0.206450 0.377580 + 18 (A1)--V 0.218954 0.447204 + 19 (A2)--V 0.238417 0.338989 + 20 (B1)--V 0.241232 0.356335 + 21 (B2)--V 0.294754 0.466630 + 22 (A1)--V 0.332653 0.470931 + 23 (B2)--V 0.340074 0.408523 + 24 (B1)--V 0.364285 0.492717 + 25 (A1)--V 0.368207 0.494562 + 26 (A2)--V 0.369893 0.418459 + 27 (A1)--V 0.400687 1.025562 + 28 (B2)--V 0.406496 0.915818 + 29 (B2)--V 0.540220 0.730600 + 30 (A1)--V 0.551782 0.906681 + 31 (B1)--V 0.580715 1.323154 + 32 (A1)--V 0.609391 1.455648 + 33 (A1)--V 0.689416 1.053685 + 34 (A2)--V 0.693217 1.126170 + 35 (B1)--V 0.707217 1.120924 + 36 (B1)--V 0.785681 0.892418 + 37 (B2)--V 0.815610 1.308007 + 38 (A1)--V 0.828816 1.192242 + 39 (B2)--V 0.850348 1.262934 + 40 (B2)--V 0.874404 1.191724 + 41 (A2)--V 0.882689 1.082515 + 42 (A1)--V 0.894365 1.158326 + 43 (B1)--V 0.915767 1.101696 + 44 (A1)--V 0.951755 1.330903 + 45 (A1)--V 0.987860 1.740241 + 46 (B2)--V 0.999013 1.141406 + 47 (A2)--V 1.053642 1.121736 + 48 (B1)--V 1.074771 1.160992 + 49 (B2)--V 1.083488 1.261204 + 50 (A1)--V 1.106952 1.302300 + 51 (A2)--V 1.125663 1.209939 + 52 (B1)--V 1.160088 1.248774 + 53 (A1)--V 1.196640 1.321843 + 54 (B2)--V 1.271001 1.376908 + 55 (B2)--V 1.337446 1.867986 + 56 (A1)--V 1.579875 2.899035 + 57 (B2)--V 1.608031 1.931796 + 58 (B1)--V 1.610712 2.337830 + 59 (A2)--V 1.654680 1.946758 + 60 (A1)--V 1.699380 2.199248 + 61 (A1)--V 1.771849 3.351593 + 62 (B2)--V 1.809213 2.685076 + 63 (A2)--V 2.051128 3.327994 + 64 (B1)--V 2.058091 3.420152 + 65 (A1)--V 2.086667 3.433248 + 66 (A1)--V 2.195755 3.512246 + 67 (B2)--V 2.260464 3.527269 + 68 (B1)--V 2.352062 3.350285 + 69 (B1)--V 2.371340 3.984027 + 70 (A1)--V 2.418072 3.886269 + 71 (B2)--V 2.432744 3.256636 + 72 (A2)--V 2.548571 3.194929 + 73 (B2)--V 2.597836 4.108002 + 74 (A1)--V 2.625344 3.617809 + 75 (B1)--V 2.684668 6.351742 + 76 (A1)--V 2.843627 6.231080 + 77 (B2)--V 3.075744 5.220049 + 78 (A1)--V 3.443666 5.618648 + 79 (B2)--V 3.538224 7.152806 + 80 (A2)--V 3.876061 4.187753 + 81 (A1)--V 3.946085 4.388535 + 82 (B2)--V 3.964228 4.368269 + 83 (B1)--V 4.000686 4.336615 + 84 (B2)--V 4.219743 4.648354 + 85 (B1)--V 4.318301 4.807874 + 86 (A2)--V 4.340098 4.764435 + 87 (A1)--V 4.403312 5.062521 + 88 (B1)--V 4.439065 5.043777 + 89 (A2)--V 4.520582 5.142701 + 90 (B2)--V 4.556052 5.160906 + 91 (A1)--V 4.601602 5.648681 + 92 (A1)--V 4.712078 5.545585 + 93 (B2)--V 4.864472 5.724112 + 94 (A1)--V 4.958454 7.247079 + 95 (B2)--V 5.487453 6.443938 + 96 (A1)--V 7.656220 14.201524 + Total kinetic energy from orbitals= 3.986542736062D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 S(33) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 S(33) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 06:21:27 2019, MaxMem= 13421772800 cpu: 6.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\H2S1\LOOS\05-Apr-2019 + \0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\S\X,1,1.\H,1,1. + 34531822,2,46.20925632\H,1,1.34531822,2,46.20925632,3,180.,0\\Version= + ES64L-G09RevD.01\State=1-A1\HF=-398.7136901\MP2=-398.9087341\MP3=-398. + 931614\PUHF=-398.7136901\PMP2-0=-398.9087341\MP4SDQ=-398.9324921\CCSD= + -398.9322513\CCSD(T)=-398.9408205\RMSD=2.344e-09\PG=C02V [C2(S1),SGV(H + 2)]\\@ + + + FIREWORKS ENDED + AND SPECTATORS GONE AWAY.... + AH, HOW VAST AND DARK + SHIKI + Job cpu time: 0 days 2 hours 4 minutes 52.5 seconds. + File lengths (MBytes): RWF= 104 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 06:21:27 2019. diff --git a/G09/Large_core/Molecules/avtz/H3COH.out b/G09/Large_core/Molecules/avtz/H3COH.out new file mode 100644 index 0000000..8c94546 --- /dev/null +++ b/G09/Large_core/Molecules/avtz/H3COH.out @@ -0,0 +1,18787 @@ + Entering Gaussian System, Link 0=g09 + Input=H3COH.inp + Output=H3COH.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-126426.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 126427. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 06:21:27 2019, MaxMem= 13421772800 cpu: 2.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + O 1 AB + H 1 AH3 2 H3AB + H 2 BH9 1 H9BA 3 180. 0 + X 1 1. 2 BAH12 3 180. 0 + H 1 AH1 5 H1AH2 2 90. 0 + H 1 AH1 5 H1AH2 2 -90. 0 + Variables: + AB 1.41527 + AH1 1.10037 + AH3 1.09348 + BH9 0.96129 + H1AH2 54.13726 + BAH12 131.3151 + H3AB 106.94071 + H9BA 107.85114 + + NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 + IAtWgt= 12 16 1 1 1 1 + AtmWgt= 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 8.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Fri Apr 5 06:21:27 2019, MaxMem= 13421772800 cpu: 1.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.415268 + 3 1 0 1.046033 0.000000 -0.318621 + 4 1 0 -0.915011 0.000000 1.709947 + 5 1 0 -0.484190 -0.891768 -0.425597 + 6 1 0 -0.484190 0.891768 -0.425597 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 O 1.415268 0.000000 + 3 H 1.093482 2.024983 0.000000 + 4 H 1.939372 0.961292 2.821486 0.000000 + 5 H 1.100374 2.102017 1.774338 2.354019 0.000000 + 6 H 1.100374 2.102017 1.774338 2.354019 1.783537 + 6 + 6 H 0.000000 + Stoichiometry CH4O + Framework group CS[SG(CH2O),X(H2)] + Deg. of freedom 8 + Full point group CS NOp 2 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup CS NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.046520 0.659015 0.000000 + 2 8 0 -0.046520 -0.756253 0.000000 + 3 1 0 -1.092552 0.977636 0.000000 + 4 1 0 0.868491 -1.050932 0.000000 + 5 1 0 0.437670 1.084612 0.891768 + 6 1 0 0.437670 1.084612 -0.891768 + --------------------------------------------------------------------- + Rotational constants (GHZ): 127.8905549 24.8667390 23.9865672 + Leave Link 202 at Fri Apr 5 06:21:27 2019, MaxMem= 13421772800 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 104 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 -0.087909850439 1.245358447892 0.000000000000 + 0.8236000000D+04 0.5419783203D-03 + 0.1235000000D+04 0.4192873817D-02 + 0.2808000000D+03 0.2152216205D-01 + 0.7927000000D+02 0.8353432195D-01 + 0.2559000000D+02 0.2395828457D+00 + 0.8997000000D+01 0.4428528419D+00 + 0.3319000000D+01 0.3517995618D+00 + Atom C1 Shell 2 S 6 bf 2 - 2 -0.087909850439 1.245358447892 0.000000000000 + 0.2808000000D+03 -0.5949224937D-04 + 0.7927000000D+02 -0.1148158310D-02 + 0.2559000000D+02 -0.1001913745D-01 + 0.8997000000D+01 -0.6121949230D-01 + 0.3319000000D+01 -0.1732698541D+00 + 0.3643000000D+00 0.1072915192D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 -0.087909850439 1.245358447892 0.000000000000 + 0.9059000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 -0.087909850439 1.245358447892 0.000000000000 + 0.1285000000D+00 0.1000000000D+01 + Atom C1 Shell 5 S 1 bf 5 - 5 -0.087909850439 1.245358447892 0.000000000000 + 0.4402000000D-01 0.1000000000D+01 + Atom C1 Shell 6 P 3 bf 6 - 8 -0.087909850439 1.245358447892 0.000000000000 + 0.1871000000D+02 0.3942638716D-01 + 0.4133000000D+01 0.2440889849D+00 + 0.1200000000D+01 0.8154920089D+00 + Atom C1 Shell 7 P 1 bf 9 - 11 -0.087909850439 1.245358447892 0.000000000000 + 0.3827000000D+00 0.1000000000D+01 + Atom C1 Shell 8 P 1 bf 12 - 14 -0.087909850439 1.245358447892 0.000000000000 + 0.1209000000D+00 0.1000000000D+01 + Atom C1 Shell 9 P 1 bf 15 - 17 -0.087909850439 1.245358447892 0.000000000000 + 0.3569000000D-01 0.1000000000D+01 + Atom C1 Shell 10 D 1 bf 18 - 22 -0.087909850439 1.245358447892 0.000000000000 + 0.1097000000D+01 0.1000000000D+01 + Atom C1 Shell 11 D 1 bf 23 - 27 -0.087909850439 1.245358447892 0.000000000000 + 0.3180000000D+00 0.1000000000D+01 + Atom C1 Shell 12 D 1 bf 28 - 32 -0.087909850439 1.245358447892 0.000000000000 + 0.1000000000D+00 0.1000000000D+01 + Atom C1 Shell 13 F 1 bf 33 - 39 -0.087909850439 1.245358447892 0.000000000000 + 0.7610000000D+00 0.1000000000D+01 + Atom C1 Shell 14 F 1 bf 40 - 46 -0.087909850439 1.245358447892 0.000000000000 + 0.2680000000D+00 0.1000000000D+01 + Atom O2 Shell 15 S 7 bf 47 - 47 -0.087909850439 -1.429110438950 0.000000000000 + 0.1533000000D+05 0.5198089434D-03 + 0.2299000000D+04 0.4020256215D-02 + 0.5224000000D+03 0.2071282673D-01 + 0.1473000000D+03 0.8101055358D-01 + 0.4755000000D+02 0.2359629851D+00 + 0.1676000000D+02 0.4426534455D+00 + 0.6207000000D+01 0.3570644227D+00 + Atom O2 Shell 16 S 6 bf 48 - 48 -0.087909850439 -1.429110438950 0.000000000000 + 0.5224000000D+03 -0.4421150084D-04 + 0.1473000000D+03 -0.1225910413D-02 + 0.4755000000D+02 -0.1055177248D-01 + 0.1676000000D+02 -0.6744526326D-01 + 0.6207000000D+01 -0.1711986073D+00 + 0.6882000000D+00 0.1073298561D+01 + Atom O2 Shell 17 S 1 bf 49 - 49 -0.087909850439 -1.429110438950 0.000000000000 + 0.1752000000D+01 0.1000000000D+01 + Atom O2 Shell 18 S 1 bf 50 - 50 -0.087909850439 -1.429110438950 0.000000000000 + 0.2384000000D+00 0.1000000000D+01 + Atom O2 Shell 19 S 1 bf 51 - 51 -0.087909850439 -1.429110438950 0.000000000000 + 0.7376000000D-01 0.1000000000D+01 + Atom O2 Shell 20 P 3 bf 52 - 54 -0.087909850439 -1.429110438950 0.000000000000 + 0.3446000000D+02 0.4116348957D-01 + 0.7749000000D+01 0.2577628359D+00 + 0.2280000000D+01 0.8024192744D+00 + Atom O2 Shell 21 P 1 bf 55 - 57 -0.087909850439 -1.429110438950 0.000000000000 + 0.7156000000D+00 0.1000000000D+01 + Atom O2 Shell 22 P 1 bf 58 - 60 -0.087909850439 -1.429110438950 0.000000000000 + 0.2140000000D+00 0.1000000000D+01 + Atom O2 Shell 23 P 1 bf 61 - 63 -0.087909850439 -1.429110438950 0.000000000000 + 0.5974000000D-01 0.1000000000D+01 + Atom O2 Shell 24 D 1 bf 64 - 68 -0.087909850439 -1.429110438950 0.000000000000 + 0.2314000000D+01 0.1000000000D+01 + Atom O2 Shell 25 D 1 bf 69 - 73 -0.087909850439 -1.429110438950 0.000000000000 + 0.6450000000D+00 0.1000000000D+01 + Atom O2 Shell 26 D 1 bf 74 - 78 -0.087909850439 -1.429110438950 0.000000000000 + 0.2140000000D+00 0.1000000000D+01 + Atom O2 Shell 27 F 1 bf 79 - 85 -0.087909850439 -1.429110438950 0.000000000000 + 0.1428000000D+01 0.1000000000D+01 + Atom O2 Shell 28 F 1 bf 86 - 92 -0.087909850439 -1.429110438950 0.000000000000 + 0.5000000000D+00 0.1000000000D+01 + Atom H3 Shell 29 S 3 bf 93 - 93 -2.064624975089 1.847465053989 0.000000000000 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H3 Shell 30 S 1 bf 94 - 94 -2.064624975089 1.847465053989 0.000000000000 + 0.3258000000D+00 0.1000000000D+01 + Atom H3 Shell 31 S 1 bf 95 - 95 -2.064624975089 1.847465053989 0.000000000000 + 0.1027000000D+00 0.1000000000D+01 + Atom H3 Shell 32 S 1 bf 96 - 96 -2.064624975089 1.847465053989 0.000000000000 + 0.2526000000D-01 0.1000000000D+01 + Atom H3 Shell 33 P 1 bf 97 - 99 -2.064624975089 1.847465053989 0.000000000000 + 0.1407000000D+01 0.1000000000D+01 + Atom H3 Shell 34 P 1 bf 100 - 102 -2.064624975089 1.847465053989 0.000000000000 + 0.3880000000D+00 0.1000000000D+01 + Atom H3 Shell 35 P 1 bf 103 - 105 -2.064624975089 1.847465053989 0.000000000000 + 0.1020000000D+00 0.1000000000D+01 + Atom H3 Shell 36 D 1 bf 106 - 110 -2.064624975089 1.847465053989 0.000000000000 + 0.1057000000D+01 0.1000000000D+01 + Atom H3 Shell 37 D 1 bf 111 - 115 -2.064624975089 1.847465053989 0.000000000000 + 0.2470000000D+00 0.1000000000D+01 + Atom H4 Shell 38 S 3 bf 116 - 116 1.641210976726 -1.985973206028 0.000000000000 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H4 Shell 39 S 1 bf 117 - 117 1.641210976726 -1.985973206028 0.000000000000 + 0.3258000000D+00 0.1000000000D+01 + Atom H4 Shell 40 S 1 bf 118 - 118 1.641210976726 -1.985973206028 0.000000000000 + 0.1027000000D+00 0.1000000000D+01 + Atom H4 Shell 41 S 1 bf 119 - 119 1.641210976726 -1.985973206028 0.000000000000 + 0.2526000000D-01 0.1000000000D+01 + Atom H4 Shell 42 P 1 bf 120 - 122 1.641210976726 -1.985973206028 0.000000000000 + 0.1407000000D+01 0.1000000000D+01 + Atom H4 Shell 43 P 1 bf 123 - 125 1.641210976726 -1.985973206028 0.000000000000 + 0.3880000000D+00 0.1000000000D+01 + Atom H4 Shell 44 P 1 bf 126 - 128 1.641210976726 -1.985973206028 0.000000000000 + 0.1020000000D+00 0.1000000000D+01 + Atom H4 Shell 45 D 1 bf 129 - 133 1.641210976726 -1.985973206028 0.000000000000 + 0.1057000000D+01 0.1000000000D+01 + Atom H4 Shell 46 D 1 bf 134 - 138 1.641210976726 -1.985973206028 0.000000000000 + 0.2470000000D+00 0.1000000000D+01 + Atom H5 Shell 47 S 3 bf 139 - 139 0.827075952253 2.049620488145 1.685197975052 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H5 Shell 48 S 1 bf 140 - 140 0.827075952253 2.049620488145 1.685197975052 + 0.3258000000D+00 0.1000000000D+01 + Atom H5 Shell 49 S 1 bf 141 - 141 0.827075952253 2.049620488145 1.685197975052 + 0.1027000000D+00 0.1000000000D+01 + Atom H5 Shell 50 S 1 bf 142 - 142 0.827075952253 2.049620488145 1.685197975052 + 0.2526000000D-01 0.1000000000D+01 + Atom H5 Shell 51 P 1 bf 143 - 145 0.827075952253 2.049620488145 1.685197975052 + 0.1407000000D+01 0.1000000000D+01 + Atom H5 Shell 52 P 1 bf 146 - 148 0.827075952253 2.049620488145 1.685197975052 + 0.3880000000D+00 0.1000000000D+01 + Atom H5 Shell 53 P 1 bf 149 - 151 0.827075952253 2.049620488145 1.685197975052 + 0.1020000000D+00 0.1000000000D+01 + Atom H5 Shell 54 D 1 bf 152 - 156 0.827075952253 2.049620488145 1.685197975052 + 0.1057000000D+01 0.1000000000D+01 + Atom H5 Shell 55 D 1 bf 157 - 161 0.827075952253 2.049620488145 1.685197975052 + 0.2470000000D+00 0.1000000000D+01 + Atom H6 Shell 56 S 3 bf 162 - 162 0.827075952253 2.049620488145 -1.685197975052 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H6 Shell 57 S 1 bf 163 - 163 0.827075952253 2.049620488145 -1.685197975052 + 0.3258000000D+00 0.1000000000D+01 + Atom H6 Shell 58 S 1 bf 164 - 164 0.827075952253 2.049620488145 -1.685197975052 + 0.1027000000D+00 0.1000000000D+01 + Atom H6 Shell 59 S 1 bf 165 - 165 0.827075952253 2.049620488145 -1.685197975052 + 0.2526000000D-01 0.1000000000D+01 + Atom H6 Shell 60 P 1 bf 166 - 168 0.827075952253 2.049620488145 -1.685197975052 + 0.1407000000D+01 0.1000000000D+01 + Atom H6 Shell 61 P 1 bf 169 - 171 0.827075952253 2.049620488145 -1.685197975052 + 0.3880000000D+00 0.1000000000D+01 + Atom H6 Shell 62 P 1 bf 172 - 174 0.827075952253 2.049620488145 -1.685197975052 + 0.1020000000D+00 0.1000000000D+01 + Atom H6 Shell 63 D 1 bf 175 - 179 0.827075952253 2.049620488145 -1.685197975052 + 0.1057000000D+01 0.1000000000D+01 + Atom H6 Shell 64 D 1 bf 180 - 184 0.827075952253 2.049620488145 -1.685197975052 + 0.2470000000D+00 0.1000000000D+01 + There are 135 symmetry adapted cartesian basis functions of A' symmetry. + There are 75 symmetry adapted cartesian basis functions of A" symmetry. + There are 115 symmetry adapted basis functions of A' symmetry. + There are 69 symmetry adapted basis functions of A" symmetry. + 184 basis functions, 252 primitive gaussians, 210 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 40.3119179814 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 06:21:27 2019, MaxMem= 13421772800 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 184 RedAO= T EigKep= 7.39D-05 NBF= 115 69 + NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 115 69 + Leave Link 302 at Fri Apr 5 06:21:28 2019, MaxMem= 13421772800 cpu: 5.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 06:21:28 2019, MaxMem= 13421772800 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -115.268885783767 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") + Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') + (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") + (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") + (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") + (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') + (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") + (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") + (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') + (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") + (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') + (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") + (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') + (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") + (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') + (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') + (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') + (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") + (A') (A') (A') (A') (A') + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Fri Apr 5 06:21:28 2019, MaxMem= 13421772800 cpu: 7.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=218471707. + IVT= 157662 IEndB= 157662 NGot= 13421772800 MDV= 13276060513 + LenX= 13276060513 LenY= 13276015972 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -114.969336357451 + DIIS: error= 3.53D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -114.969336357451 IErMin= 1 ErrMin= 3.53D-02 + ErrMax= 3.53D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-01 BMatP= 2.54D-01 + IDIUse=3 WtCom= 6.47D-01 WtEn= 3.53D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.451 Goal= None Shift= 0.000 + GapD= 0.451 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=1.52D-03 MaxDP=5.18D-02 OVMax= 1.04D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -115.065758777365 Delta-E= -0.096422419914 Rises=F Damp=F + DIIS: error= 1.61D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -115.065758777365 IErMin= 2 ErrMin= 1.61D-02 + ErrMax= 1.61D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-02 BMatP= 2.54D-01 + IDIUse=3 WtCom= 8.39D-01 WtEn= 1.61D-01 + Coeff-Com: 0.214D+00 0.786D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.180D+00 0.820D+00 + Gap= 0.515 Goal= None Shift= 0.000 + RMSDP=7.07D-04 MaxDP=3.02D-02 DE=-9.64D-02 OVMax= 4.81D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -115.089067549883 Delta-E= -0.023308772518 Rises=F Damp=F + DIIS: error= 4.29D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -115.089067549883 IErMin= 3 ErrMin= 4.29D-03 + ErrMax= 4.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-03 BMatP= 3.74D-02 + IDIUse=3 WtCom= 9.57D-01 WtEn= 4.29D-02 + Coeff-Com: -0.185D-01 0.222D+00 0.797D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.177D-01 0.212D+00 0.806D+00 + Gap= 0.481 Goal= None Shift= 0.000 + RMSDP=1.72D-04 MaxDP=6.90D-03 DE=-2.33D-02 OVMax= 1.28D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -115.091665438705 Delta-E= -0.002597888822 Rises=F Damp=F + DIIS: error= 7.16D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -115.091665438705 IErMin= 4 ErrMin= 7.16D-04 + ErrMax= 7.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.94D-05 BMatP= 4.13D-03 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.16D-03 + Coeff-Com: -0.815D-02 0.325D-01 0.193D+00 0.782D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.809D-02 0.322D-01 0.192D+00 0.784D+00 + Gap= 0.479 Goal= None Shift= 0.000 + RMSDP=2.90D-05 MaxDP=8.36D-04 DE=-2.60D-03 OVMax= 2.78D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -115.091753296874 Delta-E= -0.000087858169 Rises=F Damp=F + DIIS: error= 2.23D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -115.091753296874 IErMin= 5 ErrMin= 2.23D-04 + ErrMax= 2.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-06 BMatP= 9.94D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.23D-03 + Coeff-Com: 0.142D-02-0.179D-01-0.672D-01 0.542D-02 0.108D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.142D-02-0.179D-01-0.671D-01 0.541D-02 0.108D+01 + Gap= 0.479 Goal= None Shift= 0.000 + RMSDP=1.49D-05 MaxDP=5.24D-04 DE=-8.79D-05 OVMax= 9.21D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -115.091762383771 Delta-E= -0.000009086897 Rises=F Damp=F + DIIS: error= 4.06D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -115.091762383771 IErMin= 6 ErrMin= 4.06D-05 + ErrMax= 4.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-07 BMatP= 5.77D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.446D-03-0.177D-02-0.860D-02-0.458D-01-0.925D-01 0.115D+01 + Coeff: 0.446D-03-0.177D-02-0.860D-02-0.458D-01-0.925D-01 0.115D+01 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=4.48D-06 MaxDP=1.30D-04 DE=-9.09D-06 OVMax= 3.22D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -115.091763003941 Delta-E= -0.000000620169 Rises=F Damp=F + DIIS: error= 1.13D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -115.091763003941 IErMin= 7 ErrMin= 1.13D-05 + ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-08 BMatP= 2.37D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.192D-03 0.130D-02 0.584D-02 0.123D-01-0.147D-01-0.360D+00 + Coeff-Com: 0.136D+01 + Coeff: -0.192D-03 0.130D-02 0.584D-02 0.123D-01-0.147D-01-0.360D+00 + Coeff: 0.136D+01 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=1.06D-06 MaxDP=3.81D-05 DE=-6.20D-07 OVMax= 9.48D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -115.091763036582 Delta-E= -0.000000032642 Rises=F Damp=F + DIIS: error= 1.92D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -115.091763036582 IErMin= 8 ErrMin= 1.92D-06 + ErrMax= 1.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-10 BMatP= 1.16D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.271D-04-0.227D-03-0.114D-02-0.179D-02 0.572D-02 0.634D-01 + Coeff-Com: -0.383D+00 0.132D+01 + Coeff: 0.271D-04-0.227D-03-0.114D-02-0.179D-02 0.572D-02 0.634D-01 + Coeff: -0.383D+00 0.132D+01 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=2.20D-07 MaxDP=5.72D-06 DE=-3.26D-08 OVMax= 1.80D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -115.091763037631 Delta-E= -0.000000001048 Rises=F Damp=F + DIIS: error= 3.07D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -115.091763037631 IErMin= 9 ErrMin= 3.07D-07 + ErrMax= 3.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-11 BMatP= 3.72D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.160D-05 0.234D-04 0.152D-03 0.382D-04-0.158D-02-0.400D-02 + Coeff-Com: 0.572D-01-0.344D+00 0.129D+01 + Coeff: -0.160D-05 0.234D-04 0.152D-03 0.382D-04-0.158D-02-0.400D-02 + Coeff: 0.572D-01-0.344D+00 0.129D+01 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=3.33D-08 MaxDP=6.90D-07 DE=-1.05D-09 OVMax= 2.60D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -115.091763037661 Delta-E= -0.000000000030 Rises=F Damp=F + DIIS: error= 5.24D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -115.091763037661 IErMin=10 ErrMin= 5.24D-08 + ErrMax= 5.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-13 BMatP= 1.15D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.536D-06 0.356D-05 0.108D-04 0.523D-04 0.335D-04-0.116D-02 + Coeff-Com: 0.364D-02 0.469D-02-0.185D+00 0.118D+01 + Coeff: -0.536D-06 0.356D-05 0.108D-04 0.523D-04 0.335D-04-0.116D-02 + Coeff: 0.364D-02 0.469D-02-0.185D+00 0.118D+01 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=7.43D-09 MaxDP=1.90D-07 DE=-3.00D-11 OVMax= 5.20D-07 + + SCF Done: E(ROHF) = -115.091763038 A.U. after 10 cycles + NFock= 10 Conv=0.74D-08 -V/T= 2.0017 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.148942035817D+02 PE=-3.517447318479D+02 EE= 8.144684724717D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 06:21:32 2019, MaxMem= 13421772800 cpu: 87.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.98D-04 + Largest core mixing into a valence orbital is 2.59D-05 + Largest valence mixing into a core orbital is 1.98D-04 + Largest core mixing into a valence orbital is 2.59D-05 + Range of M.O.s used for correlation: 3 184 + NBasis= 184 NAE= 9 NBE= 9 NFC= 2 NFV= 0 + NROrb= 182 NOA= 7 NOB= 7 NVA= 175 NVB= 175 + + **** Warning!!: The largest alpha MO coefficient is 0.39116987D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.39116987D+02 + + Singles contribution to E2= -0.3975717472D-13 + Leave Link 801 at Fri Apr 5 06:21:33 2019, MaxMem= 13421772800 cpu: 19.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 13420665500 + LASXX= 10302783 LTotXX= 10302783 LenRXX= 20805252 + LTotAB= 10502469 MaxLAS= 22906520 LenRXY= 0 + NonZer= 31108035 LenScr= 47185920 LnRSAI= 22906520 + LnScr1= 34799616 LExtra= 0 Total= 125697308 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 13420665500 + LASXX= 10302783 LTotXX= 10302783 LenRXX= 20011667 + LTotAB= 9708884 MaxLAS= 22906520 LenRXY= 0 + NonZer= 30314450 LenScr= 46137344 LnRSAI= 22906520 + LnScr1= 34799616 LExtra= 0 Total= 123855147 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1372879790D-01 E2= -0.5003231324D-01 + alpha-beta T2 = 0.8723228248D-01 E2= -0.3369738777D+00 + beta-beta T2 = 0.1372879790D-01 E2= -0.5003231324D-01 + ANorm= 0.1055788747D+01 + E2 = -0.4370385042D+00 EUMP2 = -0.11552880154188D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.11509176304D+03 E(PMP2)= -0.11552880154D+03 + Leave Link 804 at Fri Apr 5 06:21:40 2019, MaxMem= 13421772800 cpu: 181.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=218315719. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.22542476D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 8.3133895D-02 conv= 1.00D-05. + RLE energy= -0.4288784987 + E3= -0.14227215D-01 EROMP3= -0.11554302876D+03 + E4(SDQ)= -0.39579830D-02 ROMP4(SDQ)= -0.11554698674D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.42872324 E(Corr)= -115.52048628 + NORM(A)= 0.10533031D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.4402019D-01 conv= 1.00D-05. + RLE energy= -0.4316097329 + DE(Corr)= -0.44261356 E(CORR)= -115.53437659 Delta=-1.39D-02 + NORM(A)= 0.10540735D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.6927281D-01 conv= 1.00D-05. + RLE energy= -0.4424276491 + DE(Corr)= -0.44459122 E(CORR)= -115.53635426 Delta=-1.98D-03 + NORM(A)= 0.10580715D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.1711000D-01 conv= 1.00D-05. + RLE energy= -0.4589084405 + DE(Corr)= -0.44871444 E(CORR)= -115.54047748 Delta=-4.12D-03 + NORM(A)= 0.10668333D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 7.9670430D-02 conv= 1.00D-05. + RLE energy= -0.4543603701 + DE(Corr)= -0.45662487 E(CORR)= -115.54838790 Delta=-7.91D-03 + NORM(A)= 0.10642862D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.8023061D-03 conv= 1.00D-05. + RLE energy= -0.4545941686 + DE(Corr)= -0.45447033 E(CORR)= -115.54623336 Delta= 2.15D-03 + NORM(A)= 0.10644479D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.1344612D-03 conv= 1.00D-05. + RLE energy= -0.4545884766 + DE(Corr)= -0.45458783 E(CORR)= -115.54635087 Delta=-1.18D-04 + NORM(A)= 0.10644526D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.5966314D-04 conv= 1.00D-05. + RLE energy= -0.4545888280 + DE(Corr)= -0.45459095 E(CORR)= -115.54635398 Delta=-3.11D-06 + NORM(A)= 0.10644524D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.0898564D-04 conv= 1.00D-05. + RLE energy= -0.4545892288 + DE(Corr)= -0.45458859 E(CORR)= -115.54635162 Delta= 2.36D-06 + NORM(A)= 0.10644532D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 8.7733168D-05 conv= 1.00D-05. + RLE energy= -0.4545882330 + DE(Corr)= -0.45458906 E(CORR)= -115.54635210 Delta=-4.72D-07 + NORM(A)= 0.10644527D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.0446075D-05 conv= 1.00D-05. + RLE energy= -0.4545886968 + DE(Corr)= -0.45458871 E(CORR)= -115.54635175 Delta= 3.45D-07 + NORM(A)= 0.10644529D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 9.6309264D-06 conv= 1.00D-05. + RLE energy= -0.4545887229 + DE(Corr)= -0.45458873 E(CORR)= -115.54635176 Delta=-1.29D-08 + NORM(A)= 0.10644529D+01 + CI/CC converged in 12 iterations to DelEn=-1.29D-08 Conv= 1.00D-07 ErrA1= 9.63D-06 Conv= 1.00D-05 + Largest amplitude= 1.69D-02 + Time for triples= 32599.26 seconds. + T4(CCSD)= -0.16455772D-01 + T5(CCSD)= 0.56913888D-03 + CCSD(T)= -0.11556223840D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 06:48:47 2019, MaxMem= 13421772800 cpu: 37703.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A") + Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') + (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') + (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") + (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') + (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') + (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") + (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') + (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') + (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') + (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') + (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") + (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") + (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') + (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') + (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') + (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') + (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") + (A') (A') (A') (A') (A') + The electronic state is 1-A'. + Alpha occ. eigenvalues -- -20.56087 -11.27334 -1.36027 -0.92373 -0.69251 + Alpha occ. eigenvalues -- -0.61895 -0.59430 -0.50331 -0.45115 + Alpha virt. eigenvalues -- 0.02847 0.04291 0.04676 0.05305 0.09920 + Alpha virt. eigenvalues -- 0.11647 0.12906 0.13997 0.16540 0.17283 + Alpha virt. eigenvalues -- 0.18275 0.21110 0.21560 0.26853 0.26880 + Alpha virt. eigenvalues -- 0.29277 0.30032 0.32080 0.32173 0.33288 + Alpha virt. eigenvalues -- 0.34334 0.35148 0.36899 0.39140 0.40863 + Alpha virt. eigenvalues -- 0.43260 0.43692 0.44521 0.45473 0.46086 + Alpha virt. eigenvalues -- 0.47955 0.50744 0.51383 0.52633 0.66478 + Alpha virt. eigenvalues -- 0.66696 0.68072 0.75273 0.76999 0.78036 + Alpha virt. eigenvalues -- 0.79128 0.80568 0.84939 0.85625 0.88669 + Alpha virt. eigenvalues -- 0.90018 0.93198 0.93455 0.93732 0.94980 + Alpha virt. eigenvalues -- 0.97423 0.97782 0.98302 1.01649 1.04334 + Alpha virt. eigenvalues -- 1.07084 1.07272 1.09404 1.11004 1.12285 + Alpha virt. eigenvalues -- 1.13732 1.14461 1.17715 1.19902 1.20121 + Alpha virt. eigenvalues -- 1.25164 1.29570 1.31546 1.37120 1.40872 + Alpha virt. eigenvalues -- 1.43636 1.53068 1.55403 1.55804 1.59447 + Alpha virt. eigenvalues -- 1.59981 1.61132 1.64945 1.65665 1.67114 + Alpha virt. eigenvalues -- 1.70093 1.73313 1.75309 1.88390 1.93023 + Alpha virt. eigenvalues -- 1.95699 1.97231 2.03412 2.03769 2.07205 + Alpha virt. eigenvalues -- 2.07985 2.16074 2.17463 2.37728 2.47589 + Alpha virt. eigenvalues -- 2.48057 2.51169 2.55297 2.58399 2.72880 + Alpha virt. eigenvalues -- 2.75650 2.78315 2.84042 2.88988 2.94246 + Alpha virt. eigenvalues -- 2.97979 3.05285 3.18613 3.31927 3.38162 + Alpha virt. eigenvalues -- 3.52768 3.54883 3.57387 3.62369 3.63425 + Alpha virt. eigenvalues -- 3.70330 3.77768 3.84967 3.87977 3.93334 + Alpha virt. eigenvalues -- 3.94697 3.99096 4.05806 4.08132 4.09837 + Alpha virt. eigenvalues -- 4.16158 4.19830 4.22173 4.22797 4.27523 + Alpha virt. eigenvalues -- 4.46905 4.49457 4.51613 4.54040 4.60274 + Alpha virt. eigenvalues -- 4.63599 4.74839 4.75039 4.75413 4.90229 + Alpha virt. eigenvalues -- 4.96000 5.00853 5.01905 5.05717 5.12302 + Alpha virt. eigenvalues -- 5.23139 5.24881 5.36636 5.45957 5.51349 + Alpha virt. eigenvalues -- 5.57819 5.57932 5.61232 5.69924 6.08398 + Alpha virt. eigenvalues -- 6.08449 6.10741 6.16120 6.56045 6.61116 + Alpha virt. eigenvalues -- 6.62487 6.87743 6.89232 7.06406 7.26353 + Alpha virt. eigenvalues -- 7.30745 7.36610 7.47201 7.52628 7.72661 + Alpha virt. eigenvalues -- 7.84073 8.13572 8.50627 15.55475 17.53978 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -20.56087 -11.27334 -1.36027 -0.92373 -0.69251 + 1 1 C 1S 0.00009 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0.00000 0.00001 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.96465 0.98233 0.98233 0.00000 + 2 2S 0.81200 0.40600 0.40600 0.00000 + 3 3S 0.16003 0.08002 0.08002 0.00000 + 4 4S 0.32689 0.16345 0.16345 0.00000 + 5 5S -0.00741 -0.00370 -0.00370 0.00000 + 6 6PX 0.28941 0.14470 0.14470 0.00000 + 7 6PY 0.21180 0.10590 0.10590 0.00000 + 8 6PZ 0.28232 0.14116 0.14116 0.00000 + 9 7PX 0.58183 0.29092 0.29092 0.00000 + 10 7PY 0.38834 0.19417 0.19417 0.00000 + 11 7PZ 0.57620 0.28810 0.28810 0.00000 + 12 8PX 0.35782 0.17891 0.17891 0.00000 + 13 8PY 0.09832 0.04916 0.04916 0.00000 + 14 8PZ 0.31108 0.15554 0.15554 0.00000 + 15 9PX 0.00801 0.00400 0.00400 0.00000 + 16 9PY 0.00118 0.00059 0.00059 0.00000 + 17 9PZ 0.00650 0.00325 0.00325 0.00000 + 18 10D 0 0.00503 0.00252 0.00252 0.00000 + 19 10D+1 0.00348 0.00174 0.00174 0.00000 + 20 10D-1 0.00704 0.00352 0.00352 0.00000 + 21 10D+2 0.00819 0.00410 0.00410 0.00000 + 22 10D-2 0.00444 0.00222 0.00222 0.00000 + 23 11D 0 0.02014 0.01007 0.01007 0.00000 + 24 11D+1 0.01862 0.00931 0.00931 0.00000 + 25 11D-1 0.05085 0.02542 0.02542 0.00000 + 26 11D+2 0.02743 0.01371 0.01371 0.00000 + 27 11D-2 0.03495 0.01748 0.01748 0.00000 + 28 12D 0 0.00222 0.00111 0.00111 0.00000 + 29 12D+1 0.00899 0.00450 0.00450 0.00000 + 30 12D-1 0.02056 0.01028 0.01028 0.00000 + 31 12D+2 0.00537 0.00269 0.00269 0.00000 + 32 12D-2 0.00992 0.00496 0.00496 0.00000 + 33 13F 0 0.00104 0.00052 0.00052 0.00000 + 34 13F+1 0.00098 0.00049 0.00049 0.00000 + 35 13F-1 0.00141 0.00071 0.00071 0.00000 + 36 13F+2 0.00164 0.00082 0.00082 0.00000 + 37 13F-2 0.00034 0.00017 0.00017 0.00000 + 38 13F+3 0.00169 0.00084 0.00084 0.00000 + 39 13F-3 0.00173 0.00087 0.00087 0.00000 + 40 14F 0 0.00215 0.00107 0.00107 0.00000 + 41 14F+1 0.00117 0.00058 0.00058 0.00000 + 42 14F-1 0.00029 0.00014 0.00014 0.00000 + 43 14F+2 0.00190 0.00095 0.00095 0.00000 + 44 14F-2 0.00158 0.00079 0.00079 0.00000 + 45 14F+3 0.00390 0.00195 0.00195 0.00000 + 46 14F-3 -0.00023 -0.00012 -0.00012 0.00000 + 47 2 O 1S 1.96211 0.98105 0.98105 0.00000 + 48 2S 0.98471 0.49236 0.49236 0.00000 + 49 3S 0.22837 0.11418 0.11418 0.00000 + 50 4S 0.63154 0.31577 0.31577 0.00000 + 51 5S 0.06547 0.03273 0.03273 0.00000 + 52 6PX 0.39210 0.19605 0.19605 0.00000 + 53 6PY 0.35294 0.17647 0.17647 0.00000 + 54 6PZ 0.50877 0.25439 0.25439 0.00000 + 55 7PX 0.67368 0.33684 0.33684 0.00000 + 56 7PY 0.64803 0.32401 0.32401 0.00000 + 57 7PZ 0.84529 0.42265 0.42265 0.00000 + 58 8PX 0.28343 0.14171 0.14171 0.00000 + 59 8PY 0.32791 0.16396 0.16396 0.00000 + 60 8PZ 0.52568 0.26284 0.26284 0.00000 + 61 9PX 0.01108 0.00554 0.00554 0.00000 + 62 9PY 0.00359 0.00179 0.00179 0.00000 + 63 9PZ 0.02473 0.01236 0.01236 0.00000 + 64 10D 0 0.00056 0.00028 0.00028 0.00000 + 65 10D+1 0.00015 0.00007 0.00007 0.00000 + 66 10D-1 0.00021 0.00010 0.00010 0.00000 + 67 10D+2 0.00170 0.00085 0.00085 0.00000 + 68 10D-2 0.00047 0.00024 0.00024 0.00000 + 69 11D 0 0.00360 0.00180 0.00180 0.00000 + 70 11D+1 0.00071 0.00035 0.00035 0.00000 + 71 11D-1 0.00324 0.00162 0.00162 0.00000 + 72 11D+2 0.01409 0.00705 0.00705 0.00000 + 73 11D-2 0.00452 0.00226 0.00226 0.00000 + 74 12D 0 -0.00152 -0.00076 -0.00076 0.00000 + 75 12D+1 0.00016 0.00008 0.00008 0.00000 + 76 12D-1 0.00077 0.00038 0.00038 0.00000 + 77 12D+2 0.00079 0.00040 0.00040 0.00000 + 78 12D-2 0.00016 0.00008 0.00008 0.00000 + 79 13F 0 0.00015 0.00007 0.00007 0.00000 + 80 13F+1 0.00022 0.00011 0.00011 0.00000 + 81 13F-1 0.00032 0.00016 0.00016 0.00000 + 82 13F+2 0.00009 0.00005 0.00005 0.00000 + 83 13F-2 0.00002 0.00001 0.00001 0.00000 + 84 13F+3 0.00015 0.00008 0.00008 0.00000 + 85 13F-3 0.00034 0.00017 0.00017 0.00000 + 86 14F 0 0.00016 0.00008 0.00008 0.00000 + 87 14F+1 0.00011 0.00006 0.00006 0.00000 + 88 14F-1 0.00034 0.00017 0.00017 0.00000 + 89 14F+2 0.00015 0.00007 0.00007 0.00000 + 90 14F-2 0.00003 0.00001 0.00001 0.00000 + 91 14F+3 0.00050 0.00025 0.00025 0.00000 + 92 14F-3 -0.00008 -0.00004 -0.00004 0.00000 + 93 3 H 1S 0.27051 0.13525 0.13525 0.00000 + 94 2S 0.41508 0.20754 0.20754 0.00000 + 95 3S -0.03326 -0.01663 -0.01663 0.00000 + 96 4S -0.00266 -0.00133 -0.00133 0.00000 + 97 5PX 0.00663 0.00332 0.00332 0.00000 + 98 5PY 0.00114 0.00057 0.00057 0.00000 + 99 5PZ 0.00102 0.00051 0.00051 0.00000 + 100 6PX 0.00197 0.00098 0.00098 0.00000 + 101 6PY 0.00226 0.00113 0.00113 0.00000 + 102 6PZ 0.00748 0.00374 0.00374 0.00000 + 103 7PX 0.01459 0.00729 0.00729 0.00000 + 104 7PY -0.00049 -0.00025 -0.00025 0.00000 + 105 7PZ -0.00543 -0.00272 -0.00272 0.00000 + 106 8D 0 0.00019 0.00010 0.00010 0.00000 + 107 8D+1 0.00059 0.00029 0.00029 0.00000 + 108 8D-1 0.00003 0.00002 0.00002 0.00000 + 109 8D+2 0.00060 0.00030 0.00030 0.00000 + 110 8D-2 0.00058 0.00029 0.00029 0.00000 + 111 9D 0 -0.00132 -0.00066 -0.00066 0.00000 + 112 9D+1 0.00132 0.00066 0.00066 0.00000 + 113 9D-1 0.00025 0.00012 0.00012 0.00000 + 114 9D+2 -0.00107 -0.00054 -0.00054 0.00000 + 115 9D-2 -0.00099 -0.00049 -0.00049 0.00000 + 116 4 H 1S 0.25255 0.12628 0.12628 0.00000 + 117 2S 0.42303 0.21151 0.21151 0.00000 + 118 3S 0.00900 0.00450 0.00450 0.00000 + 119 4S -0.00204 -0.00102 -0.00102 0.00000 + 120 5PX 0.01207 0.00604 0.00604 0.00000 + 121 5PY 0.00416 0.00208 0.00208 0.00000 + 122 5PZ 0.00453 0.00226 0.00226 0.00000 + 123 6PX 0.00479 0.00239 0.00239 0.00000 + 124 6PY 0.02500 0.01250 0.01250 0.00000 + 125 6PZ 0.02727 0.01363 0.01363 0.00000 + 126 7PX -0.00864 -0.00432 -0.00432 0.00000 + 127 7PY 0.01300 0.00650 0.00650 0.00000 + 128 7PZ 0.01590 0.00795 0.00795 0.00000 + 129 8D 0 0.00052 0.00026 0.00026 0.00000 + 130 8D+1 0.00258 0.00129 0.00129 0.00000 + 131 8D-1 0.00028 0.00014 0.00014 0.00000 + 132 8D+2 0.00203 0.00101 0.00101 0.00000 + 133 8D-2 0.00201 0.00101 0.00101 0.00000 + 134 9D 0 0.00023 0.00012 0.00012 0.00000 + 135 9D+1 0.00619 0.00310 0.00310 0.00000 + 136 9D-1 0.00098 0.00049 0.00049 0.00000 + 137 9D+2 0.00314 0.00157 0.00157 0.00000 + 138 9D-2 0.00541 0.00270 0.00270 0.00000 + 139 5 H 1S 0.27011 0.13505 0.13505 0.00000 + 140 2S 0.42725 0.21362 0.21362 0.00000 + 141 3S -0.03046 -0.01523 -0.01523 0.00000 + 142 4S -0.00123 -0.00062 -0.00062 0.00000 + 143 5PX 0.00207 0.00104 0.00104 0.00000 + 144 5PY 0.00162 0.00081 0.00081 0.00000 + 145 5PZ 0.00486 0.00243 0.00243 0.00000 + 146 6PX 0.00762 0.00381 0.00381 0.00000 + 147 6PY 0.00274 0.00137 0.00137 0.00000 + 148 6PZ 0.00515 0.00258 0.00258 0.00000 + 149 7PX -0.00305 -0.00153 -0.00153 0.00000 + 150 7PY 0.00592 0.00296 0.00296 0.00000 + 151 7PZ 0.00622 0.00311 0.00311 0.00000 + 152 8D 0 0.00063 0.00032 0.00032 0.00000 + 153 8D+1 0.00049 0.00024 0.00024 0.00000 + 154 8D-1 0.00046 0.00023 0.00023 0.00000 + 155 8D+2 0.00026 0.00013 0.00013 0.00000 + 156 8D-2 0.00019 0.00009 0.00009 0.00000 + 157 9D 0 0.00071 0.00035 0.00035 0.00000 + 158 9D+1 -0.00008 -0.00004 -0.00004 0.00000 + 159 9D-1 -0.00102 -0.00051 -0.00051 0.00000 + 160 9D+2 -0.00054 -0.00027 -0.00027 0.00000 + 161 9D-2 -0.00005 -0.00003 -0.00003 0.00000 + 162 6 H 1S 0.27011 0.13505 0.13505 0.00000 + 163 2S 0.42725 0.21362 0.21362 0.00000 + 164 3S -0.03046 -0.01523 -0.01523 0.00000 + 165 4S -0.00123 -0.00062 -0.00062 0.00000 + 166 5PX 0.00207 0.00104 0.00104 0.00000 + 167 5PY 0.00162 0.00081 0.00081 0.00000 + 168 5PZ 0.00486 0.00243 0.00243 0.00000 + 169 6PX 0.00762 0.00381 0.00381 0.00000 + 170 6PY 0.00274 0.00137 0.00137 0.00000 + 171 6PZ 0.00515 0.00258 0.00258 0.00000 + 172 7PX -0.00305 -0.00153 -0.00153 0.00000 + 173 7PY 0.00592 0.00296 0.00296 0.00000 + 174 7PZ 0.00622 0.00311 0.00311 0.00000 + 175 8D 0 0.00063 0.00032 0.00032 0.00000 + 176 8D+1 0.00049 0.00024 0.00024 0.00000 + 177 8D-1 0.00046 0.00023 0.00023 0.00000 + 178 8D+2 0.00026 0.00013 0.00013 0.00000 + 179 8D-2 0.00019 0.00009 0.00009 0.00000 + 180 9D 0 0.00071 0.00035 0.00035 0.00000 + 181 9D+1 -0.00008 -0.00004 -0.00004 0.00000 + 182 9D-1 -0.00102 -0.00051 -0.00051 0.00000 + 183 9D+2 -0.00054 -0.00027 -0.00027 0.00000 + 184 9D-2 -0.00005 -0.00003 -0.00003 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 5.377852 0.067400 0.396174 0.017271 0.378547 0.378547 + 2 O 0.067400 8.247757 -0.014187 0.192518 0.004024 0.004024 + 3 H 0.396174 -0.014187 0.280098 -0.004314 0.010612 0.010612 + 4 H 0.017271 0.192518 -0.004314 0.584993 0.006759 0.006759 + 5 H 0.378547 0.004024 0.010612 0.006759 0.303589 -0.003684 + 6 H 0.378547 0.004024 0.010612 0.006759 -0.003684 0.303589 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C -0.615790 0.000000 + 2 O -0.501536 0.000000 + 3 H 0.321004 0.000000 + 4 H 0.196014 0.000000 + 5 H 0.300154 0.000000 + 6 H 0.300154 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.305522 0.000000 + 2 O -0.305522 0.000000 + Electronic spatial extent (au): = 84.4423 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 1.4457 Y= 1.0508 Z= 0.0000 Tot= 1.7872 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -11.6813 YY= -13.4757 ZZ= -13.7501 + XY= -2.1371 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.2877 YY= -0.5066 ZZ= -0.7811 + XY= -2.1371 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 1.2241 YYY= -3.5755 ZZZ= 0.0000 XYY= 2.4024 + XXY= -2.2705 XXZ= 0.0000 XZZ= 0.6947 YZZ= -0.1975 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -19.0386 YYYY= -63.3734 ZZZZ= -19.8596 XXXY= -1.3931 + XXXZ= 0.0000 YYYX= -1.4483 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -12.4960 XXZZ= -6.9318 YYZZ= -14.3776 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.9704 + N-N= 4.031191798138D+01 E-N=-3.517447308832D+02 KE= 1.148942035817D+02 + Symmetry A' KE= 1.083643735134D+02 + Symmetry A" KE= 6.529830068302D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -20.560867 29.189550 + 2 O -11.273338 16.024518 + 3 O -1.360268 2.543204 + 4 O -0.923733 1.501822 + 5 O -0.692508 1.623362 + 6 O -0.618952 1.311039 + 7 O -0.594296 1.661597 + 8 O -0.503311 1.638134 + 9 O -0.451145 1.953876 + 10 V 0.028475 0.068792 + 11 V 0.042913 0.071470 + 12 V 0.046763 0.060598 + 13 V 0.053050 0.068100 + 14 V 0.099201 0.134696 + 15 V 0.116472 0.172760 + 16 V 0.129062 0.156873 + 17 V 0.139971 0.275231 + 18 V 0.165395 0.246203 + 19 V 0.172831 0.315937 + 20 V 0.182754 0.242648 + 21 V 0.211104 0.370521 + 22 V 0.215602 0.353817 + 23 V 0.268532 0.387143 + 24 V 0.268798 0.506982 + 25 V 0.292770 0.341962 + 26 V 0.300320 0.350431 + 27 V 0.320798 0.354105 + 28 V 0.321733 0.461219 + 29 V 0.332877 0.428373 + 30 V 0.343344 0.428615 + 31 V 0.351481 0.363012 + 32 V 0.368992 0.579098 + 33 V 0.391398 0.583662 + 34 V 0.408634 0.494714 + 35 V 0.432602 0.703600 + 36 V 0.436917 0.541004 + 37 V 0.445213 0.795092 + 38 V 0.454734 1.000692 + 39 V 0.460864 0.545842 + 40 V 0.479546 0.718304 + 41 V 0.507436 1.355052 + 42 V 0.513825 0.717748 + 43 V 0.526328 0.987940 + 44 V 0.664778 0.982739 + 45 V 0.666961 0.971326 + 46 V 0.680720 1.044097 + 47 V 0.752733 1.240753 + 48 V 0.769994 0.909417 + 49 V 0.780357 1.165093 + 50 V 0.791278 1.270707 + 51 V 0.805682 1.110103 + 52 V 0.849391 1.387995 + 53 V 0.856251 1.131268 + 54 V 0.886693 0.962792 + 55 V 0.900178 1.471175 + 56 V 0.931983 1.050527 + 57 V 0.934553 1.042623 + 58 V 0.937324 1.115252 + 59 V 0.949803 1.250832 + 60 V 0.974232 1.324705 + 61 V 0.977824 1.174739 + 62 V 0.983022 1.133170 + 63 V 1.016491 1.322381 + 64 V 1.043341 1.316849 + 65 V 1.070839 1.331999 + 66 V 1.072724 1.579178 + 67 V 1.094043 1.339215 + 68 V 1.110044 1.328456 + 69 V 1.122845 1.171301 + 70 V 1.137319 1.443734 + 71 V 1.144612 1.440139 + 72 V 1.177148 1.250776 + 73 V 1.199019 1.350372 + 74 V 1.201210 1.320741 + 75 V 1.251639 1.336642 + 76 V 1.295702 1.398010 + 77 V 1.315462 1.459847 + 78 V 1.371201 1.673325 + 79 V 1.408725 1.728141 + 80 V 1.436355 1.832105 + 81 V 1.530684 1.837630 + 82 V 1.554033 1.771920 + 83 V 1.558040 1.855601 + 84 V 1.594467 1.924996 + 85 V 1.599815 2.078066 + 86 V 1.611324 2.140574 + 87 V 1.649445 1.982753 + 88 V 1.656648 1.894093 + 89 V 1.671140 2.049184 + 90 V 1.700926 2.111238 + 91 V 1.733134 2.382753 + 92 V 1.753095 2.021934 + 93 V 1.883904 2.397086 + 94 V 1.930229 2.442539 + 95 V 1.956987 2.525029 + 96 V 1.972309 2.339236 + 97 V 2.034120 2.180813 + 98 V 2.037687 2.469366 + 99 V 2.072045 2.595688 + 100 V 2.079851 2.709465 + 101 V 2.160735 2.453984 + 102 V 2.174631 2.617862 + 103 V 2.377285 3.070965 + 104 V 2.475895 2.796818 + 105 V 2.480567 3.154548 + 106 V 2.511689 2.946938 + 107 V 2.552968 3.422869 + 108 V 2.583991 3.962326 + 109 V 2.728803 3.322202 + 110 V 2.756497 3.061356 + 111 V 2.783152 3.159029 + 112 V 2.840424 3.527012 + 113 V 2.889883 3.269174 + 114 V 2.942462 3.349219 + 115 V 2.979791 3.664050 + 116 V 3.052846 4.043538 + 117 V 3.186127 4.198794 + 118 V 3.319267 4.307052 + 119 V 3.381621 4.252391 + 120 V 3.527684 5.302893 + 121 V 3.548827 4.327889 + 122 V 3.573871 4.078810 + 123 V 3.623686 4.445282 + 124 V 3.634247 4.838937 + 125 V 3.703303 4.706430 + 126 V 3.777681 4.877354 + 127 V 3.849670 5.188872 + 128 V 3.879773 5.219203 + 129 V 3.933336 4.671547 + 130 V 3.946975 5.954873 + 131 V 3.990963 4.501126 + 132 V 4.058056 4.992841 + 133 V 4.081323 4.708498 + 134 V 4.098372 5.168926 + 135 V 4.161581 5.464342 + 136 V 4.198298 5.078334 + 137 V 4.221735 5.162969 + 138 V 4.227965 4.647606 + 139 V 4.275234 5.372667 + 140 V 4.469052 5.199625 + 141 V 4.494567 4.994433 + 142 V 4.516126 6.445348 + 143 V 4.540404 5.338558 + 144 V 4.602741 5.973128 + 145 V 4.635995 5.391030 + 146 V 4.748391 5.563269 + 147 V 4.750393 5.516792 + 148 V 4.754126 5.545619 + 149 V 4.902289 5.678161 + 150 V 4.960000 5.750502 + 151 V 5.008526 5.588462 + 152 V 5.019047 5.419948 + 153 V 5.057173 6.374435 + 154 V 5.123018 6.149490 + 155 V 5.231388 5.893081 + 156 V 5.248810 6.220828 + 157 V 5.366363 7.398853 + 158 V 5.459570 6.816283 + 159 V 5.513490 6.988419 + 160 V 5.578190 6.543243 + 161 V 5.579322 6.189815 + 162 V 5.612317 6.618031 + 163 V 5.699245 6.792042 + 164 V 6.083982 7.041411 + 165 V 6.084489 7.366904 + 166 V 6.107407 7.334374 + 167 V 6.161205 8.592294 + 168 V 6.560450 8.670384 + 169 V 6.611164 7.718250 + 170 V 6.624871 7.563615 + 171 V 6.877434 7.823653 + 172 V 6.892318 7.839075 + 173 V 7.064064 8.100963 + 174 V 7.263530 9.191824 + 175 V 7.307451 8.339273 + 176 V 7.366103 9.806650 + 177 V 7.472008 8.849636 + 178 V 7.526281 9.798730 + 179 V 7.726607 10.166071 + 180 V 7.840730 10.674711 + 181 V 8.135716 10.373989 + 182 V 8.506271 11.330645 + 183 V 15.554748 40.214265 + 184 V 17.539783 40.948957 + Total kinetic energy from orbitals= 1.148942035817D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 O(17) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + 6 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 06:48:48 2019, MaxMem= 13421772800 cpu: 12.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\C1H4O1\LOOS\05-Apr-20 + 19\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\C\O,1,1.41526 + 798\H,1,1.09348232,2,106.94071399\H,2,0.96129158,1,107.8511363,3,180., + 0\X,1,1.,2,131.31510075,3,180.,0\H,1,1.10037418,5,54.13726394,2,90.,0\ + H,1,1.10037418,5,54.13726394,2,-90.,0\\Version=ES64L-G09RevD.01\State= + 1-A'\HF=-115.091763\MP2=-115.5288015\MP3=-115.5430288\PUHF=-115.091763 + \PMP2-0=-115.5288015\MP4SDQ=-115.5469867\CCSD=-115.5463518\CCSD(T)=-11 + 5.5622384\RMSD=7.431e-09\PG=CS [SG(C1H2O1),X(H2)]\\@ + + + There are more things in heaven and earth, Horatio, + than are dreamt of in your philosophy. + -- Hamlet, Act I, Scene 5 + Job cpu time: 0 days 10 hours 33 minutes 48.9 seconds. + File lengths (MBytes): RWF= 1431 Int= 0 D2E= 0 Chk= 4 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 06:48:48 2019. diff --git a/G09/Large_core/Molecules/avtz/H3CSH.out b/G09/Large_core/Molecules/avtz/H3CSH.out new file mode 100644 index 0000000..e7bea93 --- /dev/null +++ b/G09/Large_core/Molecules/avtz/H3CSH.out @@ -0,0 +1,19632 @@ + Entering Gaussian System, Link 0=g09 + Input=H3CSH.inp + Output=H3CSH.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-126867.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 126868. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 06:48:48 2019, MaxMem= 13421772800 cpu: 1.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + S 1 CS + H 2 SH 1 CSH + H 1 CHA 2 HACS 3 180. 0 + X 1 1. 2 XCS 3 0. 0 + H 1 CHB 5 HALF 2 90. 0 + H 1 CHB 5 HALF 2 -90. 0 + Variables: + CS 1.82939 + SH 1.34584 + CHA 1.0914 + CHB 1.0907 + CSH 97.10359 + HACS 106.02326 + XCS 129.48465 + HALF 55.21416 + + NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 + IAtWgt= 12 32 1 1 1 1 + AtmWgt= 12.0000000 31.9720718 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 0 0 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 6.0000000 16.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Fri Apr 5 06:48:48 2019, MaxMem= 13421772800 cpu: 1.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 16 0 0.000000 0.000000 1.829390 + 3 1 0 1.335512 0.000000 1.995822 + 4 1 0 -1.048998 0.000000 -0.301256 + 5 1 0 0.480253 0.895780 -0.395674 + 6 1 0 0.480253 -0.895780 -0.395674 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 S 1.829390 0.000000 + 3 H 2.401437 1.345843 0.000000 + 4 H 1.091399 2.374879 3.310960 0.000000 + 5 H 1.090698 2.446217 2.693166 1.774808 0.000000 + 6 H 1.090698 2.446217 2.693166 1.774808 1.791560 + 6 + 6 H 0.000000 + Stoichiometry CH4S + Framework group CS[SG(CH2S),X(H2)] + Deg. of freedom 8 + Full point group CS NOp 2 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup CS NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.047962 1.160518 0.000000 + 2 16 0 -0.047962 -0.668872 0.000000 + 3 1 0 1.287550 -0.835304 0.000000 + 4 1 0 -1.096960 1.461774 0.000000 + 5 1 0 0.432291 1.556192 0.895780 + 6 1 0 0.432291 1.556192 -0.895780 + --------------------------------------------------------------------- + Rotational constants (GHZ): 102.6550132 12.7717235 12.2491091 + Leave Link 202 at Fri Apr 5 06:48:48 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 16 primitive shells out of 138 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 -0.090635670085 2.193060453655 0.000000000000 + 0.8236000000D+04 0.5419783203D-03 + 0.1235000000D+04 0.4192873817D-02 + 0.2808000000D+03 0.2152216205D-01 + 0.7927000000D+02 0.8353432195D-01 + 0.2559000000D+02 0.2395828457D+00 + 0.8997000000D+01 0.4428528419D+00 + 0.3319000000D+01 0.3517995618D+00 + Atom C1 Shell 2 S 6 bf 2 - 2 -0.090635670085 2.193060453655 0.000000000000 + 0.2808000000D+03 -0.5949224937D-04 + 0.7927000000D+02 -0.1148158310D-02 + 0.2559000000D+02 -0.1001913745D-01 + 0.8997000000D+01 -0.6121949230D-01 + 0.3319000000D+01 -0.1732698541D+00 + 0.3643000000D+00 0.1072915192D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 -0.090635670085 2.193060453655 0.000000000000 + 0.9059000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 -0.090635670085 2.193060453655 0.000000000000 + 0.1285000000D+00 0.1000000000D+01 + Atom C1 Shell 5 S 1 bf 5 - 5 -0.090635670085 2.193060453655 0.000000000000 + 0.4402000000D-01 0.1000000000D+01 + Atom C1 Shell 6 P 3 bf 6 - 8 -0.090635670085 2.193060453655 0.000000000000 + 0.1871000000D+02 0.3942638716D-01 + 0.4133000000D+01 0.2440889849D+00 + 0.1200000000D+01 0.8154920089D+00 + Atom C1 Shell 7 P 1 bf 9 - 11 -0.090635670085 2.193060453655 0.000000000000 + 0.3827000000D+00 0.1000000000D+01 + Atom C1 Shell 8 P 1 bf 12 - 14 -0.090635670085 2.193060453655 0.000000000000 + 0.1209000000D+00 0.1000000000D+01 + Atom C1 Shell 9 P 1 bf 15 - 17 -0.090635670085 2.193060453655 0.000000000000 + 0.3569000000D-01 0.1000000000D+01 + Atom C1 Shell 10 D 1 bf 18 - 22 -0.090635670085 2.193060453655 0.000000000000 + 0.1097000000D+01 0.1000000000D+01 + Atom C1 Shell 11 D 1 bf 23 - 27 -0.090635670085 2.193060453655 0.000000000000 + 0.3180000000D+00 0.1000000000D+01 + Atom C1 Shell 12 D 1 bf 28 - 32 -0.090635670085 2.193060453655 0.000000000000 + 0.1000000000D+00 0.1000000000D+01 + Atom C1 Shell 13 F 1 bf 33 - 39 -0.090635670085 2.193060453655 0.000000000000 + 0.7610000000D+00 0.1000000000D+01 + Atom C1 Shell 14 F 1 bf 40 - 46 -0.090635670085 2.193060453655 0.000000000000 + 0.2680000000D+00 0.1000000000D+01 + Atom S2 Shell 15 S 11 bf 47 - 47 -0.090635670085 -1.263985693276 0.000000000000 + 0.3741000000D+06 0.5425113228D-04 + 0.5605000000D+05 0.4211790315D-03 + 0.1276000000D+05 0.2208660086D-02 + 0.3615000000D+04 0.9199598750D-02 + 0.1183000000D+04 0.3213735190D-01 + 0.4288000000D+03 0.9474510879D-01 + 0.1678000000D+03 0.2238325198D+00 + 0.6947000000D+02 0.3748153925D+00 + 0.2984000000D+02 0.3296923919D+00 + 0.1272000000D+02 0.8466651172D-01 + 0.5244000000D+01 -0.1203631365D-02 + Atom S2 Shell 16 S 9 bf 48 - 48 -0.090635670085 -1.263985693276 0.000000000000 + 0.3615000000D+04 -0.6417861173D-05 + 0.1183000000D+04 -0.1906784738D-03 + 0.4288000000D+03 -0.1488973130D-02 + 0.1678000000D+03 -0.1015373592D-01 + 0.6947000000D+02 -0.4321086128D-01 + 0.2984000000D+02 -0.1051992395D+00 + 0.1272000000D+02 0.3204684289D-01 + 0.5244000000D+01 0.5225213045D+00 + 0.2219000000D+01 0.5465588535D+00 + Atom S2 Shell 17 S 8 bf 49 - 49 -0.090635670085 -1.263985693276 0.000000000000 + 0.1183000000D+04 0.4301058736D-05 + 0.1678000000D+03 0.2119665796D-03 + 0.6947000000D+02 0.8527390273D-03 + 0.2984000000D+02 0.4419341710D-02 + 0.1272000000D+02 -0.1086181378D-02 + 0.5244000000D+01 -0.7362011711D-01 + 0.2219000000D+01 -0.3499851706D+00 + 0.3490000000D+00 0.1160022394D+01 + Atom S2 Shell 18 S 1 bf 50 - 50 -0.090635670085 -1.263985693276 0.000000000000 + 0.7767000000D+00 0.1000000000D+01 + Atom S2 Shell 19 S 1 bf 51 - 51 -0.090635670085 -1.263985693276 0.000000000000 + 0.1322000000D+00 0.1000000000D+01 + Atom S2 Shell 20 S 1 bf 52 - 52 -0.090635670085 -1.263985693276 0.000000000000 + 0.4970000000D-01 0.1000000000D+01 + Atom S2 Shell 21 P 6 bf 53 - 55 -0.090635670085 -1.263985693276 0.000000000000 + 0.5744000000D+03 0.2495012134D-02 + 0.1358000000D+03 0.1985550782D-01 + 0.4319000000D+02 0.9117959218D-01 + 0.1587000000D+02 0.2622309055D+00 + 0.6208000000D+01 0.4468316811D+00 + 0.2483000000D+01 0.3655010168D+00 + Atom S2 Shell 22 P 6 bf 56 - 58 -0.090635670085 -1.263985693276 0.000000000000 + 0.1358000000D+03 -0.7091748681D-05 + 0.4319000000D+02 -0.1065836619D-02 + 0.1587000000D+02 -0.5910788532D-02 + 0.6208000000D+01 -0.2268816359D-01 + 0.2483000000D+01 -0.1079400613D-01 + 0.3229000000D+00 0.1005933734D+01 + Atom S2 Shell 23 P 1 bf 59 - 61 -0.090635670085 -1.263985693276 0.000000000000 + 0.8688000000D+00 0.1000000000D+01 + Atom S2 Shell 24 P 1 bf 62 - 64 -0.090635670085 -1.263985693276 0.000000000000 + 0.1098000000D+00 0.1000000000D+01 + Atom S2 Shell 25 P 1 bf 65 - 67 -0.090635670085 -1.263985693276 0.000000000000 + 0.3510000000D-01 0.1000000000D+01 + Atom S2 Shell 26 D 1 bf 68 - 72 -0.090635670085 -1.263985693276 0.000000000000 + 0.2690000000D+00 0.1000000000D+01 + Atom S2 Shell 27 D 1 bf 73 - 77 -0.090635670085 -1.263985693276 0.000000000000 + 0.8190000000D+00 0.1000000000D+01 + Atom S2 Shell 28 D 1 bf 78 - 82 -0.090635670085 -1.263985693276 0.000000000000 + 0.1010000000D+00 0.1000000000D+01 + Atom S2 Shell 29 F 1 bf 83 - 89 -0.090635670085 -1.263985693276 0.000000000000 + 0.5570000000D+00 0.1000000000D+01 + Atom S2 Shell 30 F 1 bf 90 - 96 -0.090635670085 -1.263985693276 0.000000000000 + 0.2180000000D+00 0.1000000000D+01 + Atom H3 Shell 31 S 3 bf 97 - 97 2.433116402610 -1.578496271018 0.000000000000 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H3 Shell 32 S 1 bf 98 - 98 2.433116402610 -1.578496271018 0.000000000000 + 0.3258000000D+00 0.1000000000D+01 + Atom H3 Shell 33 S 1 bf 99 - 99 2.433116402610 -1.578496271018 0.000000000000 + 0.1027000000D+00 0.1000000000D+01 + Atom H3 Shell 34 S 1 bf 100 - 100 2.433116402610 -1.578496271018 0.000000000000 + 0.2526000000D-01 0.1000000000D+01 + Atom H3 Shell 35 P 1 bf 101 - 103 2.433116402610 -1.578496271018 0.000000000000 + 0.1407000000D+01 0.1000000000D+01 + Atom H3 Shell 36 P 1 bf 104 - 106 2.433116402610 -1.578496271018 0.000000000000 + 0.3880000000D+00 0.1000000000D+01 + Atom H3 Shell 37 P 1 bf 107 - 109 2.433116402610 -1.578496271018 0.000000000000 + 0.1020000000D+00 0.1000000000D+01 + Atom H3 Shell 38 D 1 bf 110 - 114 2.433116402610 -1.578496271018 0.000000000000 + 0.1057000000D+01 0.1000000000D+01 + Atom H3 Shell 39 D 1 bf 115 - 119 2.433116402610 -1.578496271018 0.000000000000 + 0.2470000000D+00 0.1000000000D+01 + Atom H4 Shell 40 S 3 bf 120 - 120 -2.072954395657 2.762352079608 0.000000000000 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H4 Shell 41 S 1 bf 121 - 121 -2.072954395657 2.762352079608 0.000000000000 + 0.3258000000D+00 0.1000000000D+01 + Atom H4 Shell 42 S 1 bf 122 - 122 -2.072954395657 2.762352079608 0.000000000000 + 0.1027000000D+00 0.1000000000D+01 + Atom H4 Shell 43 S 1 bf 123 - 123 -2.072954395657 2.762352079608 0.000000000000 + 0.2526000000D-01 0.1000000000D+01 + Atom H4 Shell 44 P 1 bf 124 - 126 -2.072954395657 2.762352079608 0.000000000000 + 0.1407000000D+01 0.1000000000D+01 + Atom H4 Shell 45 P 1 bf 127 - 129 -2.072954395657 2.762352079608 0.000000000000 + 0.3880000000D+00 0.1000000000D+01 + Atom H4 Shell 46 P 1 bf 130 - 132 -2.072954395657 2.762352079608 0.000000000000 + 0.1020000000D+00 0.1000000000D+01 + Atom H4 Shell 47 D 1 bf 133 - 137 -2.072954395657 2.762352079608 0.000000000000 + 0.1057000000D+01 0.1000000000D+01 + Atom H4 Shell 48 D 1 bf 138 - 142 -2.072954395657 2.762352079608 0.000000000000 + 0.2470000000D+00 0.1000000000D+01 + Atom H5 Shell 49 S 3 bf 143 - 143 0.816911367463 2.940776280946 1.692778433249 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H5 Shell 50 S 1 bf 144 - 144 0.816911367463 2.940776280946 1.692778433249 + 0.3258000000D+00 0.1000000000D+01 + Atom H5 Shell 51 S 1 bf 145 - 145 0.816911367463 2.940776280946 1.692778433249 + 0.1027000000D+00 0.1000000000D+01 + Atom H5 Shell 52 S 1 bf 146 - 146 0.816911367463 2.940776280946 1.692778433249 + 0.2526000000D-01 0.1000000000D+01 + Atom H5 Shell 53 P 1 bf 147 - 149 0.816911367463 2.940776280946 1.692778433249 + 0.1407000000D+01 0.1000000000D+01 + Atom H5 Shell 54 P 1 bf 150 - 152 0.816911367463 2.940776280946 1.692778433249 + 0.3880000000D+00 0.1000000000D+01 + Atom H5 Shell 55 P 1 bf 153 - 155 0.816911367463 2.940776280946 1.692778433249 + 0.1020000000D+00 0.1000000000D+01 + Atom H5 Shell 56 D 1 bf 156 - 160 0.816911367463 2.940776280946 1.692778433249 + 0.1057000000D+01 0.1000000000D+01 + Atom H5 Shell 57 D 1 bf 161 - 165 0.816911367463 2.940776280946 1.692778433249 + 0.2470000000D+00 0.1000000000D+01 + Atom H6 Shell 58 S 3 bf 166 - 166 0.816911367463 2.940776280946 -1.692778433249 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H6 Shell 59 S 1 bf 167 - 167 0.816911367463 2.940776280946 -1.692778433249 + 0.3258000000D+00 0.1000000000D+01 + Atom H6 Shell 60 S 1 bf 168 - 168 0.816911367463 2.940776280946 -1.692778433249 + 0.1027000000D+00 0.1000000000D+01 + Atom H6 Shell 61 S 1 bf 169 - 169 0.816911367463 2.940776280946 -1.692778433249 + 0.2526000000D-01 0.1000000000D+01 + Atom H6 Shell 62 P 1 bf 170 - 172 0.816911367463 2.940776280946 -1.692778433249 + 0.1407000000D+01 0.1000000000D+01 + Atom H6 Shell 63 P 1 bf 173 - 175 0.816911367463 2.940776280946 -1.692778433249 + 0.3880000000D+00 0.1000000000D+01 + Atom H6 Shell 64 P 1 bf 176 - 178 0.816911367463 2.940776280946 -1.692778433249 + 0.1020000000D+00 0.1000000000D+01 + Atom H6 Shell 65 D 1 bf 179 - 183 0.816911367463 2.940776280946 -1.692778433249 + 0.1057000000D+01 0.1000000000D+01 + Atom H6 Shell 66 D 1 bf 184 - 188 0.816911367463 2.940776280946 -1.692778433249 + 0.2470000000D+00 0.1000000000D+01 + There are 138 symmetry adapted cartesian basis functions of A' symmetry. + There are 76 symmetry adapted cartesian basis functions of A" symmetry. + There are 118 symmetry adapted basis functions of A' symmetry. + There are 70 symmetry adapted basis functions of A" symmetry. + 188 basis functions, 294 primitive gaussians, 214 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 56.0459244567 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 06:48:48 2019, MaxMem= 13421772800 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 188 RedAO= T EigKep= 8.04D-05 NBF= 118 70 + NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 118 70 + Leave Link 302 at Fri Apr 5 06:48:49 2019, MaxMem= 13421772800 cpu: 5.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 06:48:49 2019, MaxMem= 13421772800 cpu: 0.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.53D-02 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -437.526780576688 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") + (A') (A') (A") + Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') + (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') + (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') + (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") + (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') + (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") + (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") + (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') + (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") + (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") + (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') + (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") + (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') + (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") + (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') + (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') + (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') + (A") (A") (A') (A') (A') + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Fri Apr 5 06:48:49 2019, MaxMem= 13421772800 cpu: 8.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=238114873. + IVT= 162882 IEndB= 162882 NGot= 13421772800 MDV= 13262962817 + LenX= 13262962817 LenY= 13262916580 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -437.637397614647 + DIIS: error= 3.06D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -437.637397614647 IErMin= 1 ErrMin= 3.06D-02 + ErrMax= 3.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-01 BMatP= 2.43D-01 + IDIUse=3 WtCom= 6.94D-01 WtEn= 3.06D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.481 Goal= None Shift= 0.000 + GapD= 0.481 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=1.86D-03 MaxDP=7.68D-02 OVMax= 1.31D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -437.734819907234 Delta-E= -0.097422292587 Rises=F Damp=F + DIIS: error= 1.15D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -437.734819907234 IErMin= 2 ErrMin= 1.15D-02 + ErrMax= 1.15D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-02 BMatP= 2.43D-01 + IDIUse=3 WtCom= 8.85D-01 WtEn= 1.15D-01 + Coeff-Com: 0.169D+00 0.831D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.150D+00 0.850D+00 + Gap= 0.395 Goal= None Shift= 0.000 + RMSDP=7.44D-04 MaxDP=2.90D-02 DE=-9.74D-02 OVMax= 5.15D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -437.755152774104 Delta-E= -0.020332866870 Rises=F Damp=F + DIIS: error= 3.84D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -437.755152774104 IErMin= 3 ErrMin= 3.84D-03 + ErrMax= 3.84D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-03 BMatP= 2.35D-02 + IDIUse=3 WtCom= 9.62D-01 WtEn= 3.84D-02 + Coeff-Com: -0.174D-01 0.198D+00 0.820D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.167D-01 0.190D+00 0.827D+00 + Gap= 0.389 Goal= None Shift= 0.000 + RMSDP=1.83D-04 MaxDP=7.88D-03 DE=-2.03D-02 OVMax= 1.50D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -437.757282730303 Delta-E= -0.002129956200 Rises=F Damp=F + DIIS: error= 5.71D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -437.757282730303 IErMin= 4 ErrMin= 5.71D-04 + ErrMax= 5.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-05 BMatP= 2.03D-03 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.71D-03 + Coeff-Com: -0.544D-03-0.387D-01-0.661D-01 0.111D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.541D-03-0.385D-01-0.657D-01 0.110D+01 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=2.90D-05 MaxDP=8.73D-04 DE=-2.13D-03 OVMax= 2.72D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -437.757332777533 Delta-E= -0.000050047230 Rises=F Damp=F + DIIS: error= 1.25D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -437.757332777533 IErMin= 5 ErrMin= 1.25D-04 + ErrMax= 1.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-06 BMatP= 2.39D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 + Coeff-Com: 0.796D-03-0.959D-02-0.422D-01-0.104D+00 0.115D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.795D-03-0.958D-02-0.421D-01-0.104D+00 0.115D+01 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=1.10D-05 MaxDP=3.59D-04 DE=-5.00D-05 OVMax= 9.71D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -437.757337510493 Delta-E= -0.000004732960 Rises=F Damp=F + DIIS: error= 3.35D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -437.757337510493 IErMin= 6 ErrMin= 3.35D-05 + ErrMax= 3.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.75D-08 BMatP= 1.60D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.120D-03 0.174D-02 0.343D-02-0.398D-01-0.862D-01 0.112D+01 + Coeff: 0.120D-03 0.174D-02 0.343D-02-0.398D-01-0.862D-01 0.112D+01 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=2.68D-06 MaxDP=6.90D-05 DE=-4.73D-06 OVMax= 2.55D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -437.757337752668 Delta-E= -0.000000242175 Rises=F Damp=F + DIIS: error= 8.45D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -437.757337752668 IErMin= 7 ErrMin= 8.45D-06 + ErrMax= 8.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-09 BMatP= 6.75D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.949D-04 0.813D-04 0.168D-02 0.168D-01-0.424D-01-0.301D+00 + Coeff-Com: 0.132D+01 + Coeff: -0.949D-04 0.813D-04 0.168D-02 0.168D-01-0.424D-01-0.301D+00 + Coeff: 0.132D+01 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=9.69D-07 MaxDP=2.68D-05 DE=-2.42D-07 OVMax= 8.96D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -437.757337773550 Delta-E= -0.000000020882 Rises=F Damp=F + DIIS: error= 1.70D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -437.757337773550 IErMin= 8 ErrMin= 1.70D-06 + ErrMax= 1.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-10 BMatP= 5.29D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.477D-06-0.141D-03-0.420D-03 0.135D-02 0.118D-01-0.691D-01 + Coeff-Com: -0.375D-01 0.109D+01 + Coeff: 0.477D-06-0.141D-03-0.420D-03 0.135D-02 0.118D-01-0.691D-01 + Coeff: -0.375D-01 0.109D+01 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=1.93D-07 MaxDP=4.86D-06 DE=-2.09D-08 OVMax= 2.10D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -437.757337774709 Delta-E= -0.000000001159 Rises=F Damp=F + DIIS: error= 5.15D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -437.757337774709 IErMin= 9 ErrMin= 5.15D-07 + ErrMax= 5.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-11 BMatP= 3.19D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.720D-05 0.438D-04 0.121D-04-0.236D-02 0.219D-02 0.443D-01 + Coeff-Com: -0.132D+00-0.163D+00 0.125D+01 + Coeff: 0.720D-05 0.438D-04 0.121D-04-0.236D-02 0.219D-02 0.443D-01 + Coeff: -0.132D+00-0.163D+00 0.125D+01 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=5.75D-08 MaxDP=1.58D-06 DE=-1.16D-09 OVMax= 7.76D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -437.757337774815 Delta-E= -0.000000000105 Rises=F Damp=F + DIIS: error= 1.02D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -437.757337774815 IErMin=10 ErrMin= 1.02D-07 + ErrMax= 1.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-12 BMatP= 3.11D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.562D-06 0.225D-05 0.229D-04 0.103D-03-0.588D-03-0.108D-02 + Coeff-Com: 0.155D-01-0.471D-01-0.918D-01 0.113D+01 + Coeff: -0.562D-06 0.225D-05 0.229D-04 0.103D-03-0.588D-03-0.108D-02 + Coeff: 0.155D-01-0.471D-01-0.918D-01 0.113D+01 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=1.44D-08 MaxDP=4.76D-07 DE=-1.05D-10 OVMax= 1.41D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -437.757337774825 Delta-E= -0.000000000011 Rises=F Damp=F + DIIS: error= 3.81D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -437.757337774825 IErMin=11 ErrMin= 3.81D-08 + ErrMax= 3.81D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-14 BMatP= 1.16D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.474D-06-0.181D-05 0.326D-05 0.128D-03-0.169D-03-0.238D-02 + Coeff-Com: 0.786D-02 0.523D-02-0.686D-01 0.434D-01 0.101D+01 + Coeff: -0.474D-06-0.181D-05 0.326D-05 0.128D-03-0.169D-03-0.238D-02 + Coeff: 0.786D-02 0.523D-02-0.686D-01 0.434D-01 0.101D+01 + Gap= 0.387 Goal= None Shift= 0.000 + RMSDP=3.23D-09 MaxDP=9.73D-08 DE=-1.06D-11 OVMax= 2.32D-07 + + SCF Done: E(ROHF) = -437.757337775 A.U. after 11 cycles + NFock= 11 Conv=0.32D-08 -V/T= 2.0003 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 4.376213875310D+02 PE=-1.152188589380D+03 EE= 2.207639396178D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 06:48:54 2019, MaxMem= 13421772800 cpu: 99.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.53D-02 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 4.84D-04 + Largest core mixing into a valence orbital is 9.06D-05 + Largest valence mixing into a core orbital is 4.84D-04 + Largest core mixing into a valence orbital is 9.06D-05 + Range of M.O.s used for correlation: 7 188 + NBasis= 188 NAE= 13 NBE= 13 NFC= 6 NFV= 0 + NROrb= 182 NOA= 7 NOB= 7 NVA= 175 NVB= 175 + + **** Warning!!: The largest alpha MO coefficient is 0.36061914D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.36061914D+02 + + Singles contribution to E2= -0.1509739116D-13 + Leave Link 801 at Fri Apr 5 06:48:55 2019, MaxMem= 13421772800 cpu: 23.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 13420621345 + LASXX= 10302783 LTotXX= 10302783 LenRXX= 20805252 + LTotAB= 10502469 MaxLAS= 23865842 LenRXY= 0 + NonZer= 31108035 LenScr= 47185920 LnRSAI= 23865842 + LnScr1= 36241408 LExtra= 0 Total= 128098422 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 13420621345 + LASXX= 10302783 LTotXX= 10302783 LenRXX= 20011667 + LTotAB= 9708884 MaxLAS= 23865842 LenRXY= 0 + NonZer= 30314450 LenScr= 46137344 LnRSAI= 23865842 + LnScr1= 36241408 LExtra= 0 Total= 126256261 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1571010646D-01 E2= -0.3943850067D-01 + alpha-beta T2 = 0.1029080274D+00 E2= -0.2918591478D+00 + beta-beta T2 = 0.1571010646D-01 E2= -0.3943850067D-01 + ANorm= 0.1065048469D+01 + E2 = -0.3707361492D+00 EUMP2 = -0.43812807392401D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.43775733777D+03 E(PMP2)= -0.43812807392D+03 + Leave Link 804 at Fri Apr 5 06:49:03 2019, MaxMem= 13421772800 cpu: 200.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=237953677. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.42263583D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.1132714D-01 conv= 1.00D-05. + RLE energy= -0.3607729671 + E3= -0.32025255D-01 EROMP3= -0.43816009918D+03 + E4(SDQ)= -0.13737423D-02 ROMP4(SDQ)= -0.43816147292D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.36049782 E(Corr)= -438.11783560 + NORM(A)= 0.10609861D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.7541464D-01 conv= 1.00D-05. + RLE energy= -0.3694811525 + DE(Corr)= -0.39198996 E(CORR)= -438.14932773 Delta=-3.15D-02 + NORM(A)= 0.10642069D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.7528580D-01 conv= 1.00D-05. + RLE energy= -0.3882692851 + DE(Corr)= -0.39447841 E(CORR)= -438.15181618 Delta=-2.49D-03 + NORM(A)= 0.10725325D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.8125684D-01 conv= 1.00D-05. + RLE energy= -0.4028676753 + DE(Corr)= -0.39919888 E(CORR)= -438.15653665 Delta=-4.72D-03 + NORM(A)= 0.10805261D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.3309896D-02 conv= 1.00D-05. + RLE energy= -0.4040465734 + DE(Corr)= -0.40345426 E(CORR)= -438.16079203 Delta=-4.26D-03 + NORM(A)= 0.10813037D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.8524160D-03 conv= 1.00D-05. + RLE energy= -0.4036887508 + DE(Corr)= -0.40378138 E(CORR)= -438.16111916 Delta=-3.27D-04 + NORM(A)= 0.10811211D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 8.7820498D-04 conv= 1.00D-05. + RLE energy= -0.4036888020 + DE(Corr)= -0.40368779 E(CORR)= -438.16102556 Delta= 9.36D-05 + NORM(A)= 0.10811270D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.6647727D-04 conv= 1.00D-05. + RLE energy= -0.4036896439 + DE(Corr)= -0.40369068 E(CORR)= -438.16102846 Delta=-2.89D-06 + NORM(A)= 0.10811264D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.3329274D-04 conv= 1.00D-05. + RLE energy= -0.4036890709 + DE(Corr)= -0.40368913 E(CORR)= -438.16102691 Delta= 1.55D-06 + NORM(A)= 0.10811262D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.2314391D-05 conv= 1.00D-05. + RLE energy= -0.4036893186 + DE(Corr)= -0.40368917 E(CORR)= -438.16102695 Delta=-4.23D-08 + NORM(A)= 0.10811264D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.5346347D-05 conv= 1.00D-05. + RLE energy= -0.4036891967 + DE(Corr)= -0.40368921 E(CORR)= -438.16102698 Delta=-3.34D-08 + NORM(A)= 0.10811264D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.8652117D-06 conv= 1.00D-05. + RLE energy= -0.4036892395 + DE(Corr)= -0.40368922 E(CORR)= -438.16102700 Delta=-1.82D-08 + NORM(A)= 0.10811265D+01 + CI/CC converged in 12 iterations to DelEn=-1.82D-08 Conv= 1.00D-07 ErrA1= 5.87D-06 Conv= 1.00D-05 + Largest amplitude= 2.69D-02 + Time for triples= 32783.29 seconds. + T4(CCSD)= -0.16900896D-01 + T5(CCSD)= 0.31644072D-03 + CCSD(T)= -0.43817761145D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 07:16:21 2019, MaxMem= 13421772800 cpu: 37960.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") + (A') (A') (A") + Virtual (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') + (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') + (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') + (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") + (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') + (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") + (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") + (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') + (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") + (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') + (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') + (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") + (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') + (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") + (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") + (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') + (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') + (A") (A") (A') (A') (A') + The electronic state is 1-A'. + Alpha occ. eigenvalues -- -91.95464 -11.26058 -8.95536 -6.63672 -6.63573 + Alpha occ. eigenvalues -- -6.63468 -1.03413 -0.86672 -0.60649 -0.59150 + Alpha occ. eigenvalues -- -0.52667 -0.45867 -0.35778 + Alpha virt. eigenvalues -- 0.02935 0.04082 0.04693 0.05101 0.08501 + Alpha virt. eigenvalues -- 0.09795 0.11554 0.11645 0.13351 0.13569 + Alpha virt. eigenvalues -- 0.13922 0.17442 0.19726 0.21009 0.21814 + Alpha virt. eigenvalues -- 0.24335 0.26188 0.26888 0.28662 0.28736 + Alpha virt. eigenvalues -- 0.32137 0.33241 0.33387 0.34381 0.36962 + Alpha virt. eigenvalues -- 0.37746 0.39052 0.39097 0.40617 0.40619 + Alpha virt. eigenvalues -- 0.41753 0.42910 0.43893 0.43943 0.45234 + Alpha virt. eigenvalues -- 0.46230 0.48066 0.49631 0.49842 0.63567 + Alpha virt. eigenvalues -- 0.63601 0.66040 0.67656 0.69303 0.71086 + Alpha virt. eigenvalues -- 0.73097 0.76764 0.79873 0.81595 0.83622 + Alpha virt. eigenvalues -- 0.84294 0.85711 0.86705 0.87005 0.89289 + Alpha virt. eigenvalues -- 0.91331 0.93439 0.94341 0.95801 0.97784 + Alpha virt. eigenvalues -- 0.98083 0.99312 1.01411 1.02112 1.02976 + Alpha virt. eigenvalues -- 1.07271 1.07827 1.08682 1.09526 1.10802 + Alpha virt. eigenvalues -- 1.12087 1.16776 1.17183 1.19794 1.21386 + Alpha virt. eigenvalues -- 1.25180 1.26631 1.29579 1.31202 1.33988 + Alpha virt. eigenvalues -- 1.34827 1.38677 1.39167 1.47238 1.57285 + Alpha virt. eigenvalues -- 1.58309 1.61611 1.63299 1.63752 1.65395 + Alpha virt. eigenvalues -- 1.66972 1.68272 1.69387 1.70102 1.74185 + Alpha virt. eigenvalues -- 1.75918 1.79836 1.88406 1.92865 1.93442 + Alpha virt. eigenvalues -- 1.98786 2.01344 2.06644 2.12895 2.15217 + Alpha virt. eigenvalues -- 2.17803 2.18266 2.21032 2.28604 2.34765 + Alpha virt. eigenvalues -- 2.38686 2.45092 2.49353 2.53883 2.57028 + Alpha virt. eigenvalues -- 2.63315 2.65202 2.69343 2.74555 2.80240 + Alpha virt. eigenvalues -- 3.00661 3.06235 3.06912 3.34681 3.34922 + Alpha virt. eigenvalues -- 3.50815 3.52154 3.57508 3.58562 3.58924 + Alpha virt. eigenvalues -- 3.60730 3.64077 3.76572 3.78606 3.91641 + Alpha virt. eigenvalues -- 3.92839 3.99149 4.00203 4.06794 4.09421 + Alpha virt. eigenvalues -- 4.10073 4.11546 4.15418 4.18770 4.23525 + Alpha virt. eigenvalues -- 4.35661 4.43780 4.45736 4.47109 4.49828 + Alpha virt. eigenvalues -- 4.53215 4.53760 4.65083 4.73769 4.75001 + Alpha virt. eigenvalues -- 4.78915 4.88876 4.90103 4.95141 4.98899 + Alpha virt. eigenvalues -- 5.12496 5.16248 5.22478 5.30009 5.52819 + Alpha virt. eigenvalues -- 5.54743 5.56228 5.60122 5.94632 6.04701 + Alpha virt. eigenvalues -- 6.06058 6.60711 6.65043 7.60604 16.86112 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -91.95464 -11.26058 -8.95536 -6.63672 -6.63573 + 1 1 C 1S 0.00000 0.97902 -0.00012 0.00013 -0.00019 + 2 2S 0.00003 -0.00541 0.00005 0.00023 -0.00040 + 3 3S 0.00003 0.04175 -0.00027 0.00069 -0.00085 + 4 4S -0.00058 0.00368 0.00874 -0.02193 0.03032 + 5 5S -0.00012 -0.00100 0.00220 -0.00299 0.00339 + 6 6PX 0.00000 -0.00002 0.00001 0.00004 0.00004 + 7 6PY -0.00001 -0.00082 -0.00007 0.00000 -0.00011 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00001 0.00002 -0.00005 -0.00055 -0.00061 + 10 7PY 0.00002 0.00266 -0.00071 0.00163 -0.00077 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX 0.00008 -0.00012 -0.00182 0.00408 0.00250 + 13 8PY 0.00007 0.00469 -0.00124 0.00250 -0.00397 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX 0.00001 0.00007 -0.00024 -0.00004 0.00011 + 16 9PY 0.00002 0.00072 -0.00053 0.00075 -0.00036 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00013 -0.00005 0.00008 -0.00008 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00021 -0.00012 0.00016 -0.00013 + 22 10D-2 0.00000 0.00003 0.00001 0.00002 0.00007 + 23 11D 0 0.00003 0.00126 0.00003 -0.00004 0.00018 + 24 11D+1 0.00000 0.00000 0.00000 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0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00002 0.00023 -0.00024 -0.00040 -0.00143 + 46 14F-3 -0.00002 -0.00093 -0.00001 -0.00063 0.00031 + 47 2 S 1S 0.99924 0.00000 -0.27688 0.00024 0.00172 + 48 2S 0.00330 0.00008 0.98587 -0.00142 -0.00715 + 49 3S 0.00048 0.00021 -0.00894 -0.00082 0.00069 + 50 4S -0.00075 -0.00053 0.07017 0.00036 0.00219 + 51 5S 0.00001 0.00685 0.00324 0.00524 -0.01294 + 52 6S 0.00001 0.00392 -0.00085 0.00210 0.00001 + 53 7PX 0.00007 0.00000 0.00378 0.76185 0.60106 + 54 7PY 0.00006 0.00007 0.00356 -0.60050 0.76216 + 55 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 8PX 0.00017 -0.00004 -0.00090 -0.00860 -0.00624 + 57 8PY 0.00013 0.00274 -0.00107 0.00751 -0.00795 + 58 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 9PX -0.00007 0.00000 0.00133 0.05071 0.03901 + 60 9PY -0.00006 -0.00040 0.00132 -0.04056 0.05009 + 61 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 10PX -0.00011 -0.00011 0.00247 0.00210 0.00049 + 63 10PY 0.00006 0.00558 -0.00193 0.00147 -0.00403 + 64 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 11PX -0.00002 -0.00012 0.00033 -0.00013 0.00032 + 66 11PY 0.00001 0.00075 -0.00038 0.00027 0.00003 + 67 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 12D 0 -0.00006 -0.00098 0.00092 0.00025 0.00181 + 69 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 12D+2 0.00001 -0.00174 0.00033 -0.00419 0.00039 + 72 12D-2 0.00000 0.00024 0.00029 -0.00028 -0.00262 + 73 13D 0 -0.00001 -0.00007 -0.00067 -0.00010 -0.00064 + 74 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 75 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 76 13D+2 0.00000 -0.00012 -0.00001 0.00129 -0.00021 + 77 13D-2 0.00000 -0.00002 -0.00027 0.00011 0.00112 + 78 14D 0 0.00002 -0.00055 -0.00018 -0.00021 0.00025 + 79 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 80 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 14D+2 -0.00003 -0.00116 0.00082 0.00011 0.00072 + 82 14D-2 -0.00001 0.00026 0.00010 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+ 166 6 H 1S 0.26730 0.13365 0.13365 0.00000 + 167 2S 0.43253 0.21627 0.21627 0.00000 + 168 3S -0.03893 -0.01946 -0.01946 0.00000 + 169 4S -0.00135 -0.00067 -0.00067 0.00000 + 170 5PX 0.00215 0.00108 0.00108 0.00000 + 171 5PY 0.00180 0.00090 0.00090 0.00000 + 172 5PZ 0.00513 0.00256 0.00256 0.00000 + 173 6PX 0.00801 0.00400 0.00400 0.00000 + 174 6PY 0.01275 0.00638 0.00638 0.00000 + 175 6PZ 0.00519 0.00260 0.00260 0.00000 + 176 7PX 0.00622 0.00311 0.00311 0.00000 + 177 7PY 0.00078 0.00039 0.00039 0.00000 + 178 7PZ 0.00581 0.00290 0.00290 0.00000 + 179 8D 0 0.00071 0.00035 0.00035 0.00000 + 180 8D+1 0.00051 0.00026 0.00026 0.00000 + 181 8D-1 0.00058 0.00029 0.00029 0.00000 + 182 8D+2 0.00035 0.00017 0.00017 0.00000 + 183 8D-2 0.00022 0.00011 0.00011 0.00000 + 184 9D 0 0.00132 0.00066 0.00066 0.00000 + 185 9D+1 -0.00018 -0.00009 -0.00009 0.00000 + 186 9D-1 0.00124 0.00062 0.00062 0.00000 + 187 9D+2 0.00189 0.00094 0.00094 0.00000 + 188 9D-2 0.00083 0.00042 0.00042 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 5.389633 0.243666 -0.022217 0.402138 0.386340 0.386340 + 2 S 0.243666 15.623883 0.391938 -0.015489 -0.004305 -0.004305 + 3 H -0.022217 0.391938 0.495943 0.002016 -0.005408 -0.005408 + 4 H 0.402138 -0.015489 0.002016 0.292722 0.005352 0.005352 + 5 H 0.386340 -0.004305 -0.005408 0.005352 0.346491 -0.013592 + 6 H 0.386340 -0.004305 -0.005408 0.005352 -0.013592 0.346491 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 C -0.785901 0.000000 + 2 S -0.235387 0.000000 + 3 H 0.143136 0.000000 + 4 H 0.307909 0.000000 + 5 H 0.285121 0.000000 + 6 H 0.285121 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.092251 0.000000 + 2 S -0.092251 0.000000 + Electronic spatial extent (au): = 145.9709 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.7580 Y= 1.4985 Z= 0.0000 Tot= 1.6793 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -19.3514 YY= -20.5760 ZZ= -22.8442 + XY= -1.2900 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.5725 YY= 0.3478 ZZ= -1.9203 + XY= -1.2900 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.8809 YYY= 0.1094 ZZZ= 0.0000 XYY= 1.4151 + XXY= 0.0151 XXZ= 0.0000 XZZ= 0.8900 YZZ= 2.9658 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -34.8599 YYYY= -136.8867 ZZZZ= -37.6133 XXXY= -0.8475 + XXXZ= 0.0000 YYYX= 0.6314 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -27.8947 XXZZ= -12.9512 YYZZ= -29.5559 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.6766 + N-N= 5.604592445669D+01 E-N=-1.152188590162D+03 KE= 4.376213875310D+02 + Symmetry A' KE= 3.970292148791D+02 + Symmetry A" KE= 4.059217265186D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -91.954637 121.178237 + 2 O -11.260581 16.021622 + 3 O -8.955360 18.707902 + 4 O -6.636722 17.568089 + 5 O -6.635726 17.584345 + 6 O -6.634680 17.614508 + 7 O -1.034128 1.633277 + 8 O -0.866722 1.734174 + 9 O -0.606494 1.074949 + 10 O -0.591495 0.981651 + 11 O -0.526667 1.337528 + 12 O -0.458672 1.674484 + 13 O -0.357776 1.699927 + 14 V 0.029347 0.083775 + 15 V 0.040817 0.074845 + 16 V 0.046935 0.064076 + 17 V 0.051011 0.084674 + 18 V 0.085007 0.141978 + 19 V 0.097952 0.145590 + 20 V 0.115542 0.150166 + 21 V 0.116455 0.174610 + 22 V 0.133512 0.181956 + 23 V 0.135690 0.359744 + 24 V 0.139219 0.283213 + 25 V 0.174423 0.528102 + 26 V 0.197263 0.326510 + 27 V 0.210088 0.849508 + 28 V 0.218136 0.436908 + 29 V 0.243346 0.473866 + 30 V 0.261883 0.385892 + 31 V 0.268880 0.524159 + 32 V 0.286615 0.365415 + 33 V 0.287359 0.432652 + 34 V 0.321372 0.449246 + 35 V 0.332408 0.501743 + 36 V 0.333870 0.406053 + 37 V 0.343814 0.413409 + 38 V 0.369616 0.559805 + 39 V 0.377457 0.623037 + 40 V 0.390522 0.568599 + 41 V 0.390974 0.648280 + 42 V 0.406165 0.501437 + 43 V 0.406192 0.707365 + 44 V 0.417529 0.714806 + 45 V 0.429105 0.973055 + 46 V 0.438927 0.692061 + 47 V 0.439431 0.695523 + 48 V 0.452335 0.700539 + 49 V 0.462302 0.589047 + 50 V 0.480657 0.601206 + 51 V 0.496315 0.638492 + 52 V 0.498420 0.663730 + 53 V 0.635668 1.142701 + 54 V 0.636009 0.923926 + 55 V 0.660404 1.412059 + 56 V 0.676557 1.057491 + 57 V 0.693025 1.035178 + 58 V 0.710860 1.038933 + 59 V 0.730969 1.111113 + 60 V 0.767636 1.573486 + 61 V 0.798729 1.259673 + 62 V 0.815953 1.311764 + 63 V 0.836223 1.146283 + 64 V 0.842944 1.384833 + 65 V 0.857111 1.139831 + 66 V 0.867045 1.382857 + 67 V 0.870054 1.017436 + 68 V 0.892888 1.321437 + 69 V 0.913312 1.104195 + 70 V 0.934386 1.118543 + 71 V 0.943411 1.253867 + 72 V 0.958010 1.381967 + 73 V 0.977839 1.209417 + 74 V 0.980829 1.262685 + 75 V 0.993117 1.658242 + 76 V 1.014107 1.325224 + 77 V 1.021120 1.289558 + 78 V 1.029763 1.117933 + 79 V 1.072706 1.209964 + 80 V 1.078270 1.206918 + 81 V 1.086821 1.209551 + 82 V 1.095265 1.216639 + 83 V 1.108020 1.283024 + 84 V 1.120871 1.221589 + 85 V 1.167764 1.259995 + 86 V 1.171833 1.260313 + 87 V 1.197941 1.317354 + 88 V 1.213856 1.286232 + 89 V 1.251796 1.366284 + 90 V 1.266313 1.399073 + 91 V 1.295787 1.370456 + 92 V 1.312020 1.496909 + 93 V 1.339878 1.882593 + 94 V 1.348274 1.727127 + 95 V 1.386765 1.830562 + 96 V 1.391665 1.764200 + 97 V 1.472378 1.856338 + 98 V 1.572852 2.282018 + 99 V 1.583085 1.888812 + 100 V 1.616111 2.493156 + 101 V 1.632991 1.933650 + 102 V 1.637524 2.093751 + 103 V 1.653954 1.933948 + 104 V 1.669718 2.124953 + 105 V 1.682724 2.224489 + 106 V 1.693867 2.301824 + 107 V 1.701024 2.085911 + 108 V 1.741845 2.082336 + 109 V 1.759179 2.219053 + 110 V 1.798359 2.510475 + 111 V 1.884065 3.242185 + 112 V 1.928654 2.536908 + 113 V 1.934419 2.641192 + 114 V 1.987860 2.230605 + 115 V 2.013440 2.477870 + 116 V 2.066438 2.433551 + 117 V 2.128952 2.564276 + 118 V 2.152168 3.084155 + 119 V 2.178034 2.582980 + 120 V 2.182656 2.761285 + 121 V 2.210324 3.415531 + 122 V 2.286039 3.616553 + 123 V 2.347651 3.784344 + 124 V 2.386859 3.459597 + 125 V 2.450924 4.086243 + 126 V 2.493534 3.972811 + 127 V 2.538830 3.218430 + 128 V 2.570276 3.395018 + 129 V 2.633152 4.080867 + 130 V 2.652021 3.932351 + 131 V 2.693433 4.198537 + 132 V 2.745554 3.614028 + 133 V 2.802404 5.595932 + 134 V 3.006606 6.668961 + 135 V 3.062350 4.583015 + 136 V 3.069125 6.071160 + 137 V 3.346810 4.573469 + 138 V 3.349217 4.491931 + 139 V 3.508147 5.433613 + 140 V 3.521542 4.312559 + 141 V 3.575081 4.513152 + 142 V 3.585624 4.365401 + 143 V 3.589245 4.913946 + 144 V 3.607305 4.531655 + 145 V 3.640767 5.024448 + 146 V 3.765715 4.491491 + 147 V 3.786060 4.596875 + 148 V 3.916410 5.244493 + 149 V 3.928385 5.269092 + 150 V 3.991489 4.375985 + 151 V 4.002025 4.577593 + 152 V 4.067939 4.507693 + 153 V 4.094215 5.029163 + 154 V 4.100733 5.268092 + 155 V 4.115457 5.168951 + 156 V 4.154182 5.178769 + 157 V 4.187701 4.734641 + 158 V 4.235251 4.904704 + 159 V 4.356610 4.796622 + 160 V 4.437805 6.748925 + 161 V 4.457357 4.859195 + 162 V 4.471086 4.948087 + 163 V 4.498281 5.103248 + 164 V 4.532145 5.372524 + 165 V 4.537599 5.121226 + 166 V 4.650832 5.343582 + 167 V 4.737687 5.600485 + 168 V 4.750007 5.520725 + 169 V 4.789152 5.759423 + 170 V 4.888757 5.488942 + 171 V 4.901033 5.270434 + 172 V 4.951412 5.411241 + 173 V 4.988993 5.469924 + 174 V 5.124962 6.578033 + 175 V 5.162477 5.894240 + 176 V 5.224779 6.298959 + 177 V 5.300086 6.204157 + 178 V 5.528189 6.136034 + 179 V 5.547434 6.277483 + 180 V 5.562278 7.342374 + 181 V 5.601218 6.178734 + 182 V 5.946317 7.055144 + 183 V 6.047005 6.978975 + 184 V 6.060583 6.939528 + 185 V 6.607107 7.584785 + 186 V 6.650427 7.638640 + 187 V 7.606037 14.348872 + 188 V 16.861124 39.572753 + Total kinetic energy from orbitals= 4.376213875310D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 S(33) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + 6 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 S(33) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 07:16:22 2019, MaxMem= 13421772800 cpu: 11.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\C1H4S1\LOOS\05-Apr-20 + 19\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\C\S,1,1.82939 + 003\H,2,1.34584251,1,97.1035912\H,1,1.09139903,2,106.02325623,3,180.,0 + \X,1,1.,2,129.48465195,3,0.,0\H,1,1.09069821,5,55.21415843,2,90.,0\H,1 + ,1.09069821,5,55.21415843,2,-90.,0\\Version=ES64L-G09RevD.01\State=1-A + '\HF=-437.7573378\MP2=-438.1280739\MP3=-438.1600992\PUHF=-437.7573378\ + PMP2-0=-438.1280739\MP4SDQ=-438.1614729\CCSD=-438.161027\CCSD(T)=-438. + 1776115\RMSD=3.233e-09\PG=CS [SG(C1H2S1),X(H2)]\\@ + + + HO! SUCH BUGS AND GOBLINS IN MY LIFE! + + -- HAMLET, ACT 5, SCENE 2 + Job cpu time: 0 days 10 hours 38 minutes 43.7 seconds. + File lengths (MBytes): RWF= 1431 Int= 0 D2E= 0 Chk= 4 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 07:16:22 2019. diff --git a/G09/Large_core/Molecules/avtz/HCN.out b/G09/Large_core/Molecules/avtz/HCN.out new file mode 100644 index 0000000..b3b9f97 --- /dev/null +++ b/G09/Large_core/Molecules/avtz/HCN.out @@ -0,0 +1,7984 @@ + Entering Gaussian System, Link 0=g09 + Input=HCN.inp + Output=HCN.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-127326.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 127327. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 07:16:22 2019, MaxMem= 13421772800 cpu: 2.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + N 1 AB + X 1 1. 2 90. + H 1 AH 3 90. 2 180. 0 + Variables: + AB 1.15174 + AH 1.06659 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 12 14 1 + AtmWgt= 12.0000000 14.0030740 1.0078250 + NucSpn= 0 2 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 2.0440000 0.0000000 + NMagM= 0.0000000 0.4037610 2.7928460 + AtZNuc= 6.0000000 7.0000000 1.0000000 + Leave Link 101 at Fri Apr 5 07:16:22 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 7 0 0.000000 0.000000 1.151742 + 3 1 0 0.000000 0.000000 -1.066588 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 C 0.000000 + 2 N 1.151742 0.000000 + 3 H 1.066588 2.218330 0.000000 + Stoichiometry CHN + Framework group C*V[C*(HCN)] + Deg. of freedom 2 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 -0.499686 + 2 7 0 0.000000 0.000000 0.652056 + 3 1 0 0.000000 0.000000 -1.566274 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 44.5944070 44.5944070 + Leave Link 202 at Fri Apr 5 07:16:22 2019, MaxMem= 13421772800 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 71 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -0.944269888159 + 0.8236000000D+04 0.5419783203D-03 + 0.1235000000D+04 0.4192873817D-02 + 0.2808000000D+03 0.2152216205D-01 + 0.7927000000D+02 0.8353432195D-01 + 0.2559000000D+02 0.2395828457D+00 + 0.8997000000D+01 0.4428528419D+00 + 0.3319000000D+01 0.3517995618D+00 + Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 -0.944269888159 + 0.2808000000D+03 -0.5949224937D-04 + 0.7927000000D+02 -0.1148158310D-02 + 0.2559000000D+02 -0.1001913745D-01 + 0.8997000000D+01 -0.6121949230D-01 + 0.3319000000D+01 -0.1732698541D+00 + 0.3643000000D+00 0.1072915192D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -0.944269888159 + 0.9059000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -0.944269888159 + 0.1285000000D+00 0.1000000000D+01 + Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 -0.944269888159 + 0.4402000000D-01 0.1000000000D+01 + Atom C1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 -0.944269888159 + 0.1871000000D+02 0.3942638716D-01 + 0.4133000000D+01 0.2440889849D+00 + 0.1200000000D+01 0.8154920089D+00 + Atom C1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 -0.944269888159 + 0.3827000000D+00 0.1000000000D+01 + Atom C1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 -0.944269888159 + 0.1209000000D+00 0.1000000000D+01 + Atom C1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 -0.944269888159 + 0.3569000000D-01 0.1000000000D+01 + Atom C1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 -0.944269888159 + 0.1097000000D+01 0.1000000000D+01 + Atom C1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 -0.944269888159 + 0.3180000000D+00 0.1000000000D+01 + Atom C1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 -0.944269888159 + 0.1000000000D+00 0.1000000000D+01 + Atom C1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 -0.944269888159 + 0.7610000000D+00 0.1000000000D+01 + Atom C1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 -0.944269888159 + 0.2680000000D+00 0.1000000000D+01 + Atom N2 Shell 15 S 7 bf 47 - 47 0.000000000000 0.000000000000 1.232206897508 + 0.1142000000D+05 0.5345638595D-03 + 0.1712000000D+04 0.4134356596D-02 + 0.3893000000D+03 0.2123353578D-01 + 0.1100000000D+03 0.8250062241D-01 + 0.3557000000D+02 0.2381388709D+00 + 0.1254000000D+02 0.4425515469D+00 + 0.4644000000D+01 0.3537574220D+00 + Atom N2 Shell 16 S 6 bf 48 - 48 0.000000000000 0.000000000000 1.232206897508 + 0.3893000000D+03 -0.4898673501D-04 + 0.1100000000D+03 -0.1195273230D-02 + 0.3557000000D+02 -0.1034907144D-01 + 0.1254000000D+02 -0.6486801896D-01 + 0.4644000000D+01 -0.1715524774D+00 + 0.5118000000D+00 0.1072895678D+01 + Atom N2 Shell 17 S 1 bf 49 - 49 0.000000000000 0.000000000000 1.232206897508 + 0.1293000000D+01 0.1000000000D+01 + Atom N2 Shell 18 S 1 bf 50 - 50 0.000000000000 0.000000000000 1.232206897508 + 0.1787000000D+00 0.1000000000D+01 + Atom N2 Shell 19 S 1 bf 51 - 51 0.000000000000 0.000000000000 1.232206897508 + 0.5760000000D-01 0.1000000000D+01 + Atom N2 Shell 20 P 3 bf 52 - 54 0.000000000000 0.000000000000 1.232206897508 + 0.2663000000D+02 0.3980721230D-01 + 0.5948000000D+01 0.2490026605D+00 + 0.1742000000D+01 0.8104797267D+00 + Atom N2 Shell 21 P 1 bf 55 - 57 0.000000000000 0.000000000000 1.232206897508 + 0.5550000000D+00 0.1000000000D+01 + Atom N2 Shell 22 P 1 bf 58 - 60 0.000000000000 0.000000000000 1.232206897508 + 0.1725000000D+00 0.1000000000D+01 + Atom N2 Shell 23 P 1 bf 61 - 63 0.000000000000 0.000000000000 1.232206897508 + 0.4910000000D-01 0.1000000000D+01 + Atom N2 Shell 24 D 1 bf 64 - 68 0.000000000000 0.000000000000 1.232206897508 + 0.1654000000D+01 0.1000000000D+01 + Atom N2 Shell 25 D 1 bf 69 - 73 0.000000000000 0.000000000000 1.232206897508 + 0.4690000000D+00 0.1000000000D+01 + Atom N2 Shell 26 D 1 bf 74 - 78 0.000000000000 0.000000000000 1.232206897508 + 0.1510000000D+00 0.1000000000D+01 + Atom N2 Shell 27 F 1 bf 79 - 85 0.000000000000 0.000000000000 1.232206897508 + 0.1093000000D+01 0.1000000000D+01 + Atom N2 Shell 28 F 1 bf 86 - 92 0.000000000000 0.000000000000 1.232206897508 + 0.3640000000D+00 0.1000000000D+01 + Atom H3 Shell 29 S 3 bf 93 - 93 0.000000000000 0.000000000000 -2.959828953603 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H3 Shell 30 S 1 bf 94 - 94 0.000000000000 0.000000000000 -2.959828953603 + 0.3258000000D+00 0.1000000000D+01 + Atom H3 Shell 31 S 1 bf 95 - 95 0.000000000000 0.000000000000 -2.959828953603 + 0.1027000000D+00 0.1000000000D+01 + Atom H3 Shell 32 S 1 bf 96 - 96 0.000000000000 0.000000000000 -2.959828953603 + 0.2526000000D-01 0.1000000000D+01 + Atom H3 Shell 33 P 1 bf 97 - 99 0.000000000000 0.000000000000 -2.959828953603 + 0.1407000000D+01 0.1000000000D+01 + Atom H3 Shell 34 P 1 bf 100 - 102 0.000000000000 0.000000000000 -2.959828953603 + 0.3880000000D+00 0.1000000000D+01 + Atom H3 Shell 35 P 1 bf 103 - 105 0.000000000000 0.000000000000 -2.959828953603 + 0.1020000000D+00 0.1000000000D+01 + Atom H3 Shell 36 D 1 bf 106 - 110 0.000000000000 0.000000000000 -2.959828953603 + 0.1057000000D+01 0.1000000000D+01 + Atom H3 Shell 37 D 1 bf 111 - 115 0.000000000000 0.000000000000 -2.959828953603 + 0.2470000000D+00 0.1000000000D+01 + There are 61 symmetry adapted cartesian basis functions of A1 symmetry. + There are 12 symmetry adapted cartesian basis functions of A2 symmetry. + There are 31 symmetry adapted cartesian basis functions of B1 symmetry. + There are 31 symmetry adapted cartesian basis functions of B2 symmetry. + There are 49 symmetry adapted basis functions of A1 symmetry. + There are 12 symmetry adapted basis functions of A2 symmetry. + There are 27 symmetry adapted basis functions of B1 symmetry. + There are 27 symmetry adapted basis functions of B2 symmetry. + 115 basis functions, 171 primitive gaussians, 135 cartesian basis functions + 7 alpha electrons 7 beta electrons + nuclear repulsion energy 23.9439169600 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 07:16:22 2019, MaxMem= 13421772800 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 115 RedAO= T EigKep= 1.72D-04 NBF= 49 12 27 27 + NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 49 12 27 27 + Leave Link 302 at Fri Apr 5 07:16:23 2019, MaxMem= 13421772800 cpu: 4.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 07:16:23 2019, MaxMem= 13421772800 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.53D-02 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -92.9673542965225 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) + Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) + (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) + (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) + (PI) (PHI) (PHI) (DLTA) (DLTA) (SG) (PI) (PI) + (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (PHI) (PHI) + (DLTA) (DLTA) (SG) (SG) (SG) (PI) (PI) (DLTA) + (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) + (PI) (DLTA) (DLTA) (PHI) (PHI) (DLTA) (DLTA) (SG) + (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) + (PI) (PI) (PHI) (PHI) (DLTA) (DLTA) (PI) (PI) + (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) + (SG) (SG) (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Fri Apr 5 07:16:23 2019, MaxMem= 13421772800 cpu: 4.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=28045750. + IVT= 77556 IEndB= 77556 NGot= 13421772800 MDV= 13410272022 + LenX= 13410272022 LenY= 13410253356 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 6670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -92.8321034179234 + DIIS: error= 3.64D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -92.8321034179234 IErMin= 1 ErrMin= 3.64D-02 + ErrMax= 3.64D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-01 BMatP= 1.80D-01 + IDIUse=3 WtCom= 6.36D-01 WtEn= 3.64D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.474 Goal= None Shift= 0.000 + GapD= 0.474 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=2.27D-03 MaxDP=5.29D-02 OVMax= 1.13D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -92.8936888981850 Delta-E= -0.061585480262 Rises=F Damp=F + DIIS: error= 1.62D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -92.8936888981850 IErMin= 2 ErrMin= 1.62D-02 + ErrMax= 1.62D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-02 BMatP= 1.80D-01 + IDIUse=3 WtCom= 8.38D-01 WtEn= 1.62D-01 + Coeff-Com: 0.156D+00 0.844D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.131D+00 0.869D+00 + Gap= 0.543 Goal= None Shift= 0.000 + RMSDP=8.24D-04 MaxDP=2.63D-02 DE=-6.16D-02 OVMax= 6.11D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -92.9038002003887 Delta-E= -0.010111302204 Rises=F Damp=F + DIIS: error= 9.15D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -92.9038002003887 IErMin= 3 ErrMin= 9.15D-03 + ErrMax= 9.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D-03 BMatP= 2.01D-02 + IDIUse=3 WtCom= 9.09D-01 WtEn= 9.15D-02 + Coeff-Com: -0.143D-01 0.356D+00 0.659D+00 + Coeff-En: 0.000D+00 0.193D+00 0.807D+00 + Coeff: -0.130D-01 0.341D+00 0.672D+00 + Gap= 0.525 Goal= None Shift= 0.000 + RMSDP=3.30D-04 MaxDP=7.64D-03 DE=-1.01D-02 OVMax= 2.87D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -92.9091324489881 Delta-E= -0.005332248599 Rises=F Damp=F + DIIS: error= 1.67D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -92.9091324489881 IErMin= 4 ErrMin= 1.67D-03 + ErrMax= 1.67D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-04 BMatP= 6.85D-03 + IDIUse=3 WtCom= 9.83D-01 WtEn= 1.67D-02 + Coeff-Com: -0.972D-02 0.486D-01 0.192D+00 0.769D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.956D-02 0.478D-01 0.189D+00 0.773D+00 + Gap= 0.520 Goal= None Shift= 0.000 + RMSDP=5.96D-05 MaxDP=1.55D-03 DE=-5.33D-03 OVMax= 3.78D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -92.9092917045523 Delta-E= -0.000159255564 Rises=F Damp=F + DIIS: error= 1.78D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -92.9092917045523 IErMin= 5 ErrMin= 1.78D-04 + ErrMax= 1.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-06 BMatP= 1.81D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.78D-03 + Coeff-Com: 0.310D-02-0.277D-01-0.809D-01-0.203D+00 0.131D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.310D-02-0.277D-01-0.808D-01-0.202D+00 0.131D+01 + Gap= 0.520 Goal= None Shift= 0.000 + RMSDP=2.76D-05 MaxDP=9.46D-04 DE=-1.59D-04 OVMax= 1.53D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -92.9092979709460 Delta-E= -0.000006266394 Rises=F Damp=F + DIIS: error= 4.38D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -92.9092979709460 IErMin= 6 ErrMin= 4.38D-05 + ErrMax= 4.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.99D-08 BMatP= 2.94D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.259D-03 0.261D-02 0.101D-01 0.175D-01-0.228D+00 0.120D+01 + Coeff: -0.259D-03 0.261D-02 0.101D-01 0.175D-01-0.228D+00 0.120D+01 + Gap= 0.520 Goal= None Shift= 0.000 + RMSDP=4.92D-06 MaxDP=1.83D-04 DE=-6.27D-06 OVMax= 2.56D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -92.9092981041322 Delta-E= -0.000000133186 Rises=F Damp=F + DIIS: error= 6.04D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -92.9092981041322 IErMin= 7 ErrMin= 6.04D-06 + ErrMax= 6.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-09 BMatP= 6.99D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.166D-04-0.171D-03-0.115D-02-0.227D-02 0.403D-01-0.355D+00 + Coeff-Com: 0.132D+01 + Coeff: 0.166D-04-0.171D-03-0.115D-02-0.227D-02 0.403D-01-0.355D+00 + Coeff: 0.132D+01 + Gap= 0.520 Goal= None Shift= 0.000 + RMSDP=6.41D-07 MaxDP=2.35D-05 DE=-1.33D-07 OVMax= 3.27D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -92.9092981077634 Delta-E= -0.000000003631 Rises=F Damp=F + DIIS: error= 1.49D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -92.9092981077634 IErMin= 8 ErrMin= 1.49D-06 + ErrMax= 1.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-10 BMatP= 1.75D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.416D-05-0.585D-04 0.178D-04-0.399D-03-0.255D-02 0.649D-01 + Coeff-Com: -0.396D+00 0.133D+01 + Coeff: 0.416D-05-0.585D-04 0.178D-04-0.399D-03-0.255D-02 0.649D-01 + Coeff: -0.396D+00 0.133D+01 + Gap= 0.520 Goal= None Shift= 0.000 + RMSDP=8.86D-08 MaxDP=2.11D-06 DE=-3.63D-09 OVMax= 5.79D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -92.9092981079141 Delta-E= -0.000000000151 Rises=F Damp=F + DIIS: error= 2.38D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -92.9092981079141 IErMin= 9 ErrMin= 2.38D-07 + ErrMax= 2.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-12 BMatP= 1.10D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.749D-06 0.130D-04 0.194D-04 0.108D-03-0.280D-03-0.629D-02 + Coeff-Com: 0.572D-01-0.338D+00 0.129D+01 + Coeff: -0.749D-06 0.130D-04 0.194D-04 0.108D-03-0.280D-03-0.629D-02 + Coeff: 0.572D-01-0.338D+00 0.129D+01 + Gap= 0.520 Goal= None Shift= 0.000 + RMSDP=1.68D-08 MaxDP=6.04D-07 DE=-1.51D-10 OVMax= 1.25D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -92.9092981079184 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 2.12D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -92.9092981079184 IErMin=10 ErrMin= 2.12D-08 + ErrMax= 2.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-14 BMatP= 1.93D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.164D-06-0.263D-05-0.658D-05-0.249D-04 0.162D-03 0.416D-03 + Coeff-Com: -0.822D-02 0.698D-01-0.353D+00 0.129D+01 + Coeff: 0.164D-06-0.263D-05-0.658D-05-0.249D-04 0.162D-03 0.416D-03 + Coeff: -0.822D-02 0.698D-01-0.353D+00 0.129D+01 + Gap= 0.520 Goal= None Shift= 0.000 + RMSDP=3.49D-09 MaxDP=1.38D-07 DE=-4.28D-12 OVMax= 1.51D-07 + + SCF Done: E(ROHF) = -92.9092981079 A.U. after 10 cycles + NFock= 10 Conv=0.35D-08 -V/T= 2.0023 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 9.269640637913D+01 PE=-2.653654698309D+02 EE= 5.581584838379D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 07:16:24 2019, MaxMem= 13421772800 cpu: 27.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.53D-02 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.89D-04 + Largest core mixing into a valence orbital is 3.45D-05 + Largest valence mixing into a core orbital is 1.89D-04 + Largest core mixing into a valence orbital is 3.45D-05 + Range of M.O.s used for correlation: 3 115 + NBasis= 115 NAE= 7 NBE= 7 NFC= 2 NFV= 0 + NROrb= 113 NOA= 5 NOB= 5 NVA= 108 NVB= 108 + + **** Warning!!: The largest alpha MO coefficient is 0.44110763D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.44110763D+02 + + Singles contribution to E2= -0.2820679322D-15 + Leave Link 801 at Fri Apr 5 07:16:25 2019, MaxMem= 13421772800 cpu: 11.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 5 LenV= 13421228004 + LASXX= 895869 LTotXX= 895869 LenRXX= 895869 + LTotAB= 928263 MaxLAS= 5186700 LenRXY= 5186700 + NonZer= 5374845 LenScr= 8650752 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 14733321 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 5 LenV= 13421228004 + LASXX= 895869 LTotXX= 895869 LenRXX= 5186700 + LTotAB= 845940 MaxLAS= 5186700 LenRXY= 845940 + NonZer= 5374845 LenScr= 8650752 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 14683392 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1552788824D-01 E2= -0.4274209314D-01 + alpha-beta T2 = 0.9038789518D-01 E2= -0.2644958144D+00 + beta-beta T2 = 0.1552788824D-01 E2= -0.4274209314D-01 + ANorm= 0.1058982376D+01 + E2 = -0.3499800007D+00 EUMP2 = -0.93259278108616D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.92909298108D+02 E(PMP2)= -0.93259278109D+02 + Leave Link 804 at Fri Apr 5 07:16:30 2019, MaxMem= 13421772800 cpu: 130.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=27969750. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 6670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + MP4(R+Q)= 0.90061504D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 8.6395917D-02 conv= 1.00D-05. + RLE energy= -0.3402788795 + E3= 0.97154318D-03 EROMP3= -0.93258306565D+02 + E4(SDQ)= -0.53546003D-02 ROMP4(SDQ)= -0.93263661166D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.34000231 E(Corr)= -93.249300415 + NORM(A)= 0.10548780D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.6883257D-01 conv= 1.00D-05. + RLE energy= -0.3400166270 + DE(Corr)= -0.33915580 E(CORR)= -93.248453903 Delta= 8.47D-04 + NORM(A)= 0.10546118D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.7817766D-01 conv= 1.00D-05. + RLE energy= -0.3480660315 + DE(Corr)= -0.34257361 E(CORR)= -93.251871720 Delta=-3.42D-03 + NORM(A)= 0.10587771D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.4071664D-01 conv= 1.00D-05. + RLE energy= -0.3530788178 + DE(Corr)= -0.34772409 E(CORR)= -93.257022196 Delta=-5.15D-03 + NORM(A)= 0.10639777D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.4108869D-02 conv= 1.00D-05. + RLE energy= -0.3532871666 + DE(Corr)= -0.35332466 E(CORR)= -93.262622765 Delta=-5.60D-03 + NORM(A)= 0.10642973D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 4.6168998D-03 conv= 1.00D-05. + RLE energy= -0.3533276743 + DE(Corr)= -0.35322284 E(CORR)= -93.262520947 Delta= 1.02D-04 + NORM(A)= 0.10644150D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.2612033D-03 conv= 1.00D-05. + RLE energy= -0.3533131427 + DE(Corr)= -0.35331701 E(CORR)= -93.262615113 Delta=-9.42D-05 + NORM(A)= 0.10644153D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 4.1287155D-04 conv= 1.00D-05. + RLE energy= -0.3533191288 + DE(Corr)= -0.35332264 E(CORR)= -93.262620751 Delta=-5.64D-06 + NORM(A)= 0.10644131D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.1906374D-04 conv= 1.00D-05. + RLE energy= -0.3533188644 + DE(Corr)= -0.35331808 E(CORR)= -93.262616192 Delta= 4.56D-06 + NORM(A)= 0.10644128D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.2505126D-05 conv= 1.00D-05. + RLE energy= -0.3533182567 + DE(Corr)= -0.35331848 E(CORR)= -93.262616591 Delta=-3.99D-07 + NORM(A)= 0.10644125D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.3208073D-05 conv= 1.00D-05. + RLE energy= -0.3533186826 + DE(Corr)= -0.35331863 E(CORR)= -93.262616739 Delta=-1.47D-07 + NORM(A)= 0.10644127D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 4.0128428D-06 conv= 1.00D-05. + RLE energy= -0.3533186539 + DE(Corr)= -0.35331863 E(CORR)= -93.262616739 Delta=-8.50D-10 + NORM(A)= 0.10644127D+01 + CI/CC converged in 12 iterations to DelEn=-8.50D-10 Conv= 1.00D-07 ErrA1= 4.01D-06 Conv= 1.00D-05 + Largest amplitude= 5.00D-02 + Time for triples= 11952.27 seconds. + T4(CCSD)= -0.19194550D-01 + T5(CCSD)= 0.79346029D-03 + CCSD(T)= -0.93281017829D+02 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 07:25:36 2019, MaxMem= 13421772800 cpu: 12604.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) + (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) + (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) + (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PHI) + (PHI) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) + (DLTA) (SG) (PI) (PI) (PI) (PI) (PHI) (PHI) (DLTA) + (DLTA) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) + (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) + (DLTA) (PHI) (PHI) (DLTA) (DLTA) (SG) (PI) (PI) + (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) + (PHI) (PHI) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) + (SG) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -15.59956 -11.29194 -1.23782 -0.81261 -0.58212 + Alpha occ. eigenvalues -- -0.49732 -0.49732 + Alpha virt. eigenvalues -- 0.02309 0.07165 0.07292 0.07292 0.12759 + Alpha virt. eigenvalues -- 0.13649 0.13649 0.14595 0.19764 0.19764 + Alpha virt. eigenvalues -- 0.22448 0.26667 0.29390 0.29390 0.30381 + Alpha virt. eigenvalues -- 0.30381 0.37481 0.40658 0.43841 0.43841 + Alpha virt. eigenvalues -- 0.55016 0.55016 0.56401 0.58014 0.58014 + Alpha virt. eigenvalues -- 0.60340 0.65498 0.65498 0.78028 0.85197 + Alpha virt. eigenvalues -- 0.87504 0.87504 0.87883 0.87883 0.96326 + Alpha virt. eigenvalues -- 1.07202 1.07906 1.07906 1.08625 1.08625 + Alpha virt. eigenvalues -- 1.12172 1.12172 1.23952 1.23952 1.24922 + Alpha virt. eigenvalues -- 1.34171 1.34171 1.41353 1.59335 1.59335 + Alpha virt. eigenvalues -- 1.63413 1.63413 1.65503 1.65503 1.76627 + Alpha virt. eigenvalues -- 1.76627 1.88073 1.92701 2.07259 2.07420 + Alpha virt. eigenvalues -- 2.07420 2.26725 2.26725 2.39884 2.39884 + Alpha virt. eigenvalues -- 2.44141 2.59901 2.95442 2.95442 3.00128 + Alpha virt. eigenvalues -- 3.31236 3.31236 3.39014 3.39014 3.43966 + Alpha virt. eigenvalues -- 3.43966 3.45554 3.45554 3.72709 3.81108 + Alpha virt. eigenvalues -- 3.81108 3.88253 4.22230 4.22230 4.37765 + Alpha virt. eigenvalues -- 4.37765 4.52442 4.59996 4.74599 4.74599 + Alpha virt. eigenvalues -- 4.96993 4.96993 5.23498 5.23498 5.33985 + Alpha virt. eigenvalues -- 5.36960 5.36960 5.51431 5.51431 5.75061 + Alpha virt. eigenvalues -- 5.75560 5.75560 6.38699 6.86129 6.86129 + Alpha virt. eigenvalues -- 7.00598 14.24459 18.30310 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -15.59956 -11.29194 -1.23782 -0.81261 -0.58212 + 1 1 C 1S 0.00016 0.97841 -0.13879 -0.11613 0.05760 + 2 2S 0.00061 -0.00707 0.32636 0.30142 -0.15621 + 3 3S 0.00069 0.04306 0.07060 0.06461 -0.03963 + 4 4S -0.00377 0.00594 0.25575 0.37802 -0.05628 + 5 5S -0.00183 0.00380 0.03912 0.04140 -0.03805 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.00064 -0.00110 0.12533 -0.18509 -0.15264 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ -0.00300 0.00708 0.04443 -0.20260 -0.15778 + 12 8PX 0.00000 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0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 -0.00104 0.00057 0.00344 -0.00326 -0.00821 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 -0.00006 0.00106 -0.01775 -0.01199 0.00685 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 2 N 1S 0.97794 -0.00099 -0.17069 0.06687 -0.09936 + 48 2S -0.00825 -0.00033 0.41065 -0.17096 0.27134 + 49 3S 0.04228 0.00019 0.10501 -0.04509 0.07445 + 50 4S 0.01335 -0.00688 0.15237 -0.17193 0.39315 + 51 5S 0.00283 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-0.4425 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -12.4956 YYYY= -12.4956 ZZZZ= -34.9369 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -4.1652 XXZZ= -9.1545 YYZZ= -9.1545 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.394391696004D+01 E-N=-2.653654696893D+02 KE= 9.269640637913D+01 + Symmetry A1 KE= 8.730776404275D+01 + Symmetry A2 KE= 2.162338251119D-51 + Symmetry B1 KE= 2.694321168189D+00 + Symmetry B2 KE= 2.694321168189D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -15.599565 22.126941 + 2 O -11.291938 16.009905 + 3 O -1.237815 2.250938 + 4 O -0.812614 1.287114 + 5 O -0.582120 1.978983 + 6 O -0.497316 1.347161 + 7 O -0.497316 1.347161 + 8 V 0.023088 0.062143 + 9 V 0.071646 0.119327 + 10 V 0.072919 0.178821 + 11 V 0.072919 0.178821 + 12 V 0.127589 0.238030 + 13 V 0.136493 0.369267 + 14 V 0.136493 0.369267 + 15 V 0.145947 0.207349 + 16 V 0.197644 0.826172 + 17 V 0.197644 0.826172 + 18 V 0.224475 0.547376 + 19 V 0.266672 0.358560 + 20 V 0.293896 0.332712 + 21 V 0.293896 0.332712 + 22 V 0.303806 0.560549 + 23 V 0.303806 0.560549 + 24 V 0.374807 0.657735 + 25 V 0.406581 0.747721 + 26 V 0.438413 0.651969 + 27 V 0.438413 0.651969 + 28 V 0.550161 0.575254 + 29 V 0.550161 0.575254 + 30 V 0.564006 1.022724 + 31 V 0.580144 1.082430 + 32 V 0.580144 1.082430 + 33 V 0.603397 0.871119 + 34 V 0.654984 0.932673 + 35 V 0.654984 0.932673 + 36 V 0.780277 1.083980 + 37 V 0.851974 1.333274 + 38 V 0.875039 1.029643 + 39 V 0.875039 1.029643 + 40 V 0.878833 1.027917 + 41 V 0.878833 1.027917 + 42 V 0.963259 1.540378 + 43 V 1.072018 1.677030 + 44 V 1.079062 1.153133 + 45 V 1.079062 1.153133 + 46 V 1.086254 1.710259 + 47 V 1.086254 1.710259 + 48 V 1.121725 1.343023 + 49 V 1.121725 1.343023 + 50 V 1.239521 1.654121 + 51 V 1.239521 1.654121 + 52 V 1.249219 2.723798 + 53 V 1.341712 1.516707 + 54 V 1.341712 1.516707 + 55 V 1.413528 2.245758 + 56 V 1.593346 1.916620 + 57 V 1.593346 1.916620 + 58 V 1.634129 2.403316 + 59 V 1.634129 2.403316 + 60 V 1.655025 1.712513 + 61 V 1.655025 1.712513 + 62 V 1.766272 1.906879 + 63 V 1.766272 1.906879 + 64 V 1.880727 2.329388 + 65 V 1.927007 2.802309 + 66 V 2.072594 3.373048 + 67 V 2.074204 2.386519 + 68 V 2.074204 2.386519 + 69 V 2.267252 2.547561 + 70 V 2.267252 2.547561 + 71 V 2.398839 2.966190 + 72 V 2.398839 2.966190 + 73 V 2.441411 3.580797 + 74 V 2.599012 4.358906 + 75 V 2.954422 5.234958 + 76 V 2.954422 5.234958 + 77 V 3.001278 4.194570 + 78 V 3.312357 4.305503 + 79 V 3.312357 4.305503 + 80 V 3.390138 4.408803 + 81 V 3.390138 4.408803 + 82 V 3.439657 3.946948 + 83 V 3.439657 3.946948 + 84 V 3.455539 4.071724 + 85 V 3.455539 4.071724 + 86 V 3.727090 5.863927 + 87 V 3.811081 6.192711 + 88 V 3.811081 6.192711 + 89 V 3.882530 5.809767 + 90 V 4.222303 4.688768 + 91 V 4.222303 4.688768 + 92 V 4.377648 6.540994 + 93 V 4.377648 6.540994 + 94 V 4.524421 7.059625 + 95 V 4.599962 6.465083 + 96 V 4.745991 5.340392 + 97 V 4.745991 5.340392 + 98 V 4.969934 5.667776 + 99 V 4.969934 5.667776 + 100 V 5.234984 6.438945 + 101 V 5.234984 6.438945 + 102 V 5.339847 7.152768 + 103 V 5.369597 6.705568 + 104 V 5.369597 6.705568 + 105 V 5.514306 6.810831 + 106 V 5.514306 6.810831 + 107 V 5.750609 7.258201 + 108 V 5.755599 7.078112 + 109 V 5.755599 7.078112 + 110 V 6.386986 9.577487 + 111 V 6.861286 8.194023 + 112 V 6.861286 8.194023 + 113 V 7.005976 10.995538 + 114 V 14.244592 33.235663 + 115 V 18.303098 43.132243 + Total kinetic energy from orbitals= 9.269640637913D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00000 0.00000 0.00000 0.00000 + 2 N(14) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 07:25:37 2019, MaxMem= 13421772800 cpu: 8.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\C1H1N1\LOOS\05-Apr-20 + 19\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\C\N,1,1.15174 + 191\X,1,1.,2,90.\H,1,1.06658792,3,90.,2,180.,0\\Version=ES64L-G09RevD. + 01\State=1-SG\HF=-92.9092981\MP2=-93.2592781\MP3=-93.2583066\PUHF=-92. + 9092981\PMP2-0=-93.2592781\MP4SDQ=-93.2636612\CCSD=-93.2626167\CCSD(T) + =-93.2810178\RMSD=3.485e-09\PG=C*V [C*(H1C1N1)]\\@ + + + I (ERNEST RUTHERFORD) CAME INTO THE ROOM, WHICH WAS HALF DARK, AND PRESENTLY + SPOTTED LORD KELVIN IN THE AUDIENCE AND REALIZED I WAS IN TROUBLE AT + THE LAST PART OF MY SPEECH DEALING THE AGE OF THE EARTH, WHERE MY VIEWS + CONFLICTED WITH HIS. TO MY RELIEF KELVIN FELL FAST ASLEEP, BUT AS I CAME + TO THE IMPORTANT POINT, I SAW THE OLD BIRD SIT UP AND COCK A BALEFUL GLANCE + AT ME! THEN A SUDDEN INSPIRATION CAME AND I SAID LORD KELVIN HAD LIMITED + THE AGE OF THE EARTH PROVIDED NO NEW SOURCE WAS DISCOVERED. THAT + PROPHETIC UTTERANCE REFERS TO WHAT WE ARE NOW CONSIDERING TONIGHT, RADIUM! + BEHOLD! THE OLD BOY BEAMED UPON ME. + Job cpu time: 0 days 3 hours 33 minutes 22.7 seconds. + File lengths (MBytes): RWF= 237 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 07:25:37 2019. diff --git a/G09/Large_core/Molecules/avtz/HCO.out b/G09/Large_core/Molecules/avtz/HCO.out new file mode 100644 index 0000000..630f35f --- /dev/null +++ b/G09/Large_core/Molecules/avtz/HCO.out @@ -0,0 +1,8137 @@ + Entering Gaussian System, Link 0=g09 + Input=HCO.inp + Output=HCO.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-127659.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 127660. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 07:25:37 2019, MaxMem= 13421772800 cpu: 1.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + C + O 1 CO + H 1 CH 2 HCO + Variables: + CO 1.17621 + CH 1.1286 + HCO 124.03532 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 12 16 1 + AtmWgt= 12.0000000 15.9949146 1.0078250 + NucSpn= 0 0 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 2.7928460 + AtZNuc= 6.0000000 8.0000000 1.0000000 + Leave Link 101 at Fri Apr 5 07:25:37 2019, MaxMem= 13421772800 cpu: 1.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.176211 + 3 1 0 0.935259 0.000000 -0.631679 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 C 0.000000 + 2 O 1.176211 0.000000 + 3 H 1.128595 2.035479 0.000000 + Stoichiometry CHO(2) + Framework group CS[SG(CHO)] + Deg. of freedom 3 + Full point group CS NOp 2 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.062351 0.585200 0.000000 + 2 8 0 0.062351 -0.591010 0.000000 + 3 1 0 -0.872908 1.216880 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 705.9011375 44.8277990 42.1510252 + Leave Link 202 at Fri Apr 5 07:25:37 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 71 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 7 bf 1 - 1 0.117825528522 1.105868501355 0.000000000000 + 0.8236000000D+04 0.5419783203D-03 + 0.1235000000D+04 0.4192873817D-02 + 0.2808000000D+03 0.2152216205D-01 + 0.7927000000D+02 0.8353432195D-01 + 0.2559000000D+02 0.2395828457D+00 + 0.8997000000D+01 0.4428528419D+00 + 0.3319000000D+01 0.3517995618D+00 + Atom C1 Shell 2 S 6 bf 2 - 2 0.117825528522 1.105868501355 0.000000000000 + 0.2808000000D+03 -0.5949224937D-04 + 0.7927000000D+02 -0.1148158310D-02 + 0.2559000000D+02 -0.1001913745D-01 + 0.8997000000D+01 -0.6121949230D-01 + 0.3319000000D+01 -0.1732698541D+00 + 0.3643000000D+00 0.1072915192D+01 + Atom C1 Shell 3 S 1 bf 3 - 3 0.117825528522 1.105868501355 0.000000000000 + 0.9059000000D+00 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.117825528522 1.105868501355 0.000000000000 + 0.1285000000D+00 0.1000000000D+01 + Atom C1 Shell 5 S 1 bf 5 - 5 0.117825528522 1.105868501355 0.000000000000 + 0.4402000000D-01 0.1000000000D+01 + Atom C1 Shell 6 P 3 bf 6 - 8 0.117825528522 1.105868501355 0.000000000000 + 0.1871000000D+02 0.3942638716D-01 + 0.4133000000D+01 0.2440889849D+00 + 0.1200000000D+01 0.8154920089D+00 + Atom C1 Shell 7 P 1 bf 9 - 11 0.117825528522 1.105868501355 0.000000000000 + 0.3827000000D+00 0.1000000000D+01 + Atom C1 Shell 8 P 1 bf 12 - 14 0.117825528522 1.105868501355 0.000000000000 + 0.1209000000D+00 0.1000000000D+01 + Atom C1 Shell 9 P 1 bf 15 - 17 0.117825528522 1.105868501355 0.000000000000 + 0.3569000000D-01 0.1000000000D+01 + Atom C1 Shell 10 D 1 bf 18 - 22 0.117825528522 1.105868501355 0.000000000000 + 0.1097000000D+01 0.1000000000D+01 + Atom C1 Shell 11 D 1 bf 23 - 27 0.117825528522 1.105868501355 0.000000000000 + 0.3180000000D+00 0.1000000000D+01 + Atom C1 Shell 12 D 1 bf 28 - 32 0.117825528522 1.105868501355 0.000000000000 + 0.1000000000D+00 0.1000000000D+01 + Atom C1 Shell 13 F 1 bf 33 - 39 0.117825528522 1.105868501355 0.000000000000 + 0.7610000000D+00 0.1000000000D+01 + Atom C1 Shell 14 F 1 bf 40 - 46 0.117825528522 1.105868501355 0.000000000000 + 0.2680000000D+00 0.1000000000D+01 + Atom O2 Shell 15 S 7 bf 47 - 47 0.117825528522 -1.116847539523 0.000000000000 + 0.1533000000D+05 0.5198089434D-03 + 0.2299000000D+04 0.4020256215D-02 + 0.5224000000D+03 0.2071282673D-01 + 0.1473000000D+03 0.8101055358D-01 + 0.4755000000D+02 0.2359629851D+00 + 0.1676000000D+02 0.4426534455D+00 + 0.6207000000D+01 0.3570644227D+00 + Atom O2 Shell 16 S 6 bf 48 - 48 0.117825528522 -1.116847539523 0.000000000000 + 0.5224000000D+03 -0.4421150084D-04 + 0.1473000000D+03 -0.1225910413D-02 + 0.4755000000D+02 -0.1055177248D-01 + 0.1676000000D+02 -0.6744526326D-01 + 0.6207000000D+01 -0.1711986073D+00 + 0.6882000000D+00 0.1073298561D+01 + Atom O2 Shell 17 S 1 bf 49 - 49 0.117825528522 -1.116847539523 0.000000000000 + 0.1752000000D+01 0.1000000000D+01 + Atom O2 Shell 18 S 1 bf 50 - 50 0.117825528522 -1.116847539523 0.000000000000 + 0.2384000000D+00 0.1000000000D+01 + Atom O2 Shell 19 S 1 bf 51 - 51 0.117825528522 -1.116847539523 0.000000000000 + 0.7376000000D-01 0.1000000000D+01 + Atom O2 Shell 20 P 3 bf 52 - 54 0.117825528522 -1.116847539523 0.000000000000 + 0.3446000000D+02 0.4116348957D-01 + 0.7749000000D+01 0.2577628359D+00 + 0.2280000000D+01 0.8024192744D+00 + Atom O2 Shell 21 P 1 bf 55 - 57 0.117825528522 -1.116847539523 0.000000000000 + 0.7156000000D+00 0.1000000000D+01 + Atom O2 Shell 22 P 1 bf 58 - 60 0.117825528522 -1.116847539523 0.000000000000 + 0.2140000000D+00 0.1000000000D+01 + Atom O2 Shell 23 P 1 bf 61 - 63 0.117825528522 -1.116847539523 0.000000000000 + 0.5974000000D-01 0.1000000000D+01 + Atom O2 Shell 24 D 1 bf 64 - 68 0.117825528522 -1.116847539523 0.000000000000 + 0.2314000000D+01 0.1000000000D+01 + Atom O2 Shell 25 D 1 bf 69 - 73 0.117825528522 -1.116847539523 0.000000000000 + 0.6450000000D+00 0.1000000000D+01 + Atom O2 Shell 26 D 1 bf 74 - 78 0.117825528522 -1.116847539523 0.000000000000 + 0.2140000000D+00 0.1000000000D+01 + Atom O2 Shell 27 F 1 bf 79 - 85 0.117825528522 -1.116847539523 0.000000000000 + 0.1428000000D+01 0.1000000000D+01 + Atom O2 Shell 28 F 1 bf 86 - 92 0.117825528522 -1.116847539523 0.000000000000 + 0.5000000000D+00 0.1000000000D+01 + Atom H3 Shell 29 S 3 bf 93 - 93 -1.649557399306 2.299569308049 0.000000000000 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H3 Shell 30 S 1 bf 94 - 94 -1.649557399306 2.299569308049 0.000000000000 + 0.3258000000D+00 0.1000000000D+01 + Atom H3 Shell 31 S 1 bf 95 - 95 -1.649557399306 2.299569308049 0.000000000000 + 0.1027000000D+00 0.1000000000D+01 + Atom H3 Shell 32 S 1 bf 96 - 96 -1.649557399306 2.299569308049 0.000000000000 + 0.2526000000D-01 0.1000000000D+01 + Atom H3 Shell 33 P 1 bf 97 - 99 -1.649557399306 2.299569308049 0.000000000000 + 0.1407000000D+01 0.1000000000D+01 + Atom H3 Shell 34 P 1 bf 100 - 102 -1.649557399306 2.299569308049 0.000000000000 + 0.3880000000D+00 0.1000000000D+01 + Atom H3 Shell 35 P 1 bf 103 - 105 -1.649557399306 2.299569308049 0.000000000000 + 0.1020000000D+00 0.1000000000D+01 + Atom H3 Shell 36 D 1 bf 106 - 110 -1.649557399306 2.299569308049 0.000000000000 + 0.1057000000D+01 0.1000000000D+01 + Atom H3 Shell 37 D 1 bf 111 - 115 -1.649557399306 2.299569308049 0.000000000000 + 0.2470000000D+00 0.1000000000D+01 + There are 92 symmetry adapted cartesian basis functions of A' symmetry. + There are 43 symmetry adapted cartesian basis functions of A" symmetry. + There are 76 symmetry adapted basis functions of A' symmetry. + There are 39 symmetry adapted basis functions of A" symmetry. + 115 basis functions, 171 primitive gaussians, 135 cartesian basis functions + 8 alpha electrons 7 beta electrons + nuclear repulsion energy 26.4883024281 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 07:25:37 2019, MaxMem= 13421772800 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 115 RedAO= T EigKep= 2.27D-04 NBF= 76 39 + NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 76 39 + Leave Link 302 at Fri Apr 5 07:25:38 2019, MaxMem= 13421772800 cpu: 4.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 07:25:38 2019, MaxMem= 13421772800 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -113.300992847907 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') + Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') + (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') + (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") + (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') + (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') + (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') + (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") + (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') + (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') + (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") + (A') (A') (A") (A') (A') (A') (A') + The electronic state of the initial guess is 2-A'. + Leave Link 401 at Fri Apr 5 07:25:38 2019, MaxMem= 13421772800 cpu: 5.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=33882027. + IVT= 77474 IEndB= 77474 NGot= 13421772800 MDV= 13399154090 + LenX= 13399154090 LenY= 13399135424 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 6670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -113.235337418228 + DIIS: error= 2.67D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -113.235337418228 IErMin= 1 ErrMin= 2.67D-02 + ErrMax= 2.67D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-01 BMatP= 1.78D-01 + IDIUse=3 WtCom= 7.33D-01 WtEn= 2.67D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.127 Goal= None Shift= 0.000 + GapD= 0.127 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=1.77D-03 MaxDP=5.70D-02 OVMax= 8.76D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -113.260236309285 Delta-E= -0.024898891056 Rises=F Damp=T + DIIS: error= 1.45D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -113.260236309285 IErMin= 2 ErrMin= 1.45D-02 + ErrMax= 1.45D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-02 BMatP= 1.78D-01 + IDIUse=3 WtCom= 8.55D-01 WtEn= 1.45D-01 + Coeff-Com: -0.646D+00 0.165D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.553D+00 0.155D+01 + Gap= 0.127 Goal= None Shift= 0.000 + RMSDP=1.44D-03 MaxDP=3.63D-02 DE=-2.49D-02 OVMax= 9.56D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -113.280676789292 Delta-E= -0.020440480007 Rises=F Damp=F + DIIS: error= 9.87D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -113.280676789292 IErMin= 3 ErrMin= 9.87D-03 + ErrMax= 9.87D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-02 BMatP= 4.13D-02 + IDIUse=3 WtCom= 9.01D-01 WtEn= 9.87D-02 + Coeff-Com: -0.412D+00 0.775D+00 0.637D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.372D+00 0.698D+00 0.673D+00 + Gap= 0.125 Goal= None Shift= 0.000 + RMSDP=1.37D-03 MaxDP=4.11D-02 DE=-2.04D-02 OVMax= 6.32D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -113.288015309176 Delta-E= -0.007338519885 Rises=F Damp=F + DIIS: error= 1.21D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -113.288015309176 IErMin= 4 ErrMin= 1.21D-03 + ErrMax= 1.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-04 BMatP= 1.05D-02 + IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02 + Coeff-Com: -0.884D-01 0.158D+00 0.163D+00 0.768D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.874D-01 0.156D+00 0.161D+00 0.770D+00 + Gap= 0.121 Goal= None Shift= 0.000 + RMSDP=1.44D-03 MaxDP=4.68D-02 DE=-7.34D-03 OVMax= 2.61D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -113.288409918983 Delta-E= -0.000394609807 Rises=F Damp=F + DIIS: error= 8.97D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -113.288409918983 IErMin= 5 ErrMin= 8.97D-04 + ErrMax= 8.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.93D-05 BMatP= 1.89D-04 + IDIUse=3 WtCom= 9.91D-01 WtEn= 8.97D-03 + Coeff-Com: 0.380D-01-0.683D-01-0.130D+00 0.124D+00 0.104D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.376D-01-0.676D-01-0.129D+00 0.123D+00 0.104D+01 + Gap= 0.122 Goal= None Shift= 0.000 + RMSDP=1.36D-03 MaxDP=4.20D-02 DE=-3.95D-04 OVMax= 2.30D-02 + + Cycle 6 Pass 1 IDiag 1: + E= -113.288585170022 Delta-E= -0.000175251039 Rises=F Damp=F + DIIS: error= 5.18D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -113.288585170022 IErMin= 6 ErrMin= 5.18D-04 + ErrMax= 5.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-05 BMatP= 9.93D-05 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.18D-03 + Coeff-Com: 0.338D-01-0.600D-01-0.112D+00-0.523D-02 0.534D+00 0.610D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.337D-01-0.597D-01-0.112D+00-0.520D-02 0.531D+00 0.612D+00 + Gap= 0.122 Goal= None Shift= 0.000 + RMSDP=9.26D-04 MaxDP=3.06D-02 DE=-1.75D-04 OVMax= 1.39D-02 + + Cycle 7 Pass 1 IDiag 1: + E= -113.288659042255 Delta-E= -0.000073872233 Rises=F Damp=F + DIIS: error= 3.64D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -113.288659042255 IErMin= 7 ErrMin= 3.64D-04 + ErrMax= 3.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.36D-06 BMatP= 3.08D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.64D-03 + Coeff-Com: 0.599D-02-0.102D-01-0.272D-01 0.490D-01-0.730D-01 0.131D+00 + Coeff-Com: 0.924D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: 0.597D-02-0.102D-01-0.271D-01 0.489D-01-0.727D-01 0.131D+00 + Coeff: 0.924D+00 + Gap= 0.122 Goal= None Shift= 0.000 + RMSDP=2.27D-04 MaxDP=7.61D-03 DE=-7.39D-05 OVMax= 4.47D-03 + + Cycle 8 Pass 1 IDiag 1: + E= -113.288691262831 Delta-E= -0.000032220576 Rises=F Damp=F + DIIS: error= 2.88D-04 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -113.288691262831 IErMin= 8 ErrMin= 2.88D-04 + ErrMax= 2.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-06 BMatP= 9.36D-06 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.88D-03 + Coeff-Com: 0.358D-02-0.611D-02-0.128D-01 0.260D-01-0.638D-01-0.136D+00 + Coeff-Com: 0.427D-01 0.115D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.357D-02-0.609D-02-0.128D-01 0.260D-01-0.636D-01-0.135D+00 + Coeff: 0.426D-01 0.115D+01 + Gap= 0.123 Goal= None Shift= 0.000 + RMSDP=6.09D-05 MaxDP=1.98D-03 DE=-3.22D-05 OVMax= 2.37D-03 + + Cycle 9 Pass 1 IDiag 1: + E= -113.288709007933 Delta-E= -0.000017745102 Rises=F Damp=F + DIIS: error= 1.48D-04 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -113.288709007933 IErMin= 9 ErrMin= 1.48D-04 + ErrMax= 1.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.79D-07 BMatP= 4.00D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.48D-03 + Coeff-Com: 0.393D-02-0.705D-02-0.809D-02-0.169D-01 0.857D-01-0.710D-01 + Coeff-Com: -0.527D+00 0.956D-01 0.145D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.392D-02-0.704D-02-0.807D-02-0.168D-01 0.855D-01-0.709D-01 + Coeff: -0.527D+00 0.955D-01 0.144D+01 + Gap= 0.123 Goal= None Shift= 0.000 + RMSDP=3.72D-05 MaxDP=9.30D-04 DE=-1.77D-05 OVMax= 1.81D-03 + + Cycle 10 Pass 1 IDiag 1: + E= -113.288716454299 Delta-E= -0.000007446366 Rises=F Damp=F + DIIS: error= 2.96D-05 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -113.288716454299 IErMin=10 ErrMin= 2.96D-05 + ErrMax= 2.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.40D-08 BMatP= 8.79D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.328D-03-0.693D-03 0.509D-03-0.240D-02 0.383D-01 0.561D-01 + Coeff-Com: 0.272D-02-0.340D+00 0.943D-01 0.115D+01 + Coeff: 0.328D-03-0.693D-03 0.509D-03-0.240D-02 0.383D-01 0.561D-01 + Coeff: 0.272D-02-0.340D+00 0.943D-01 0.115D+01 + Gap= 0.123 Goal= None Shift= 0.000 + RMSDP=1.30D-05 MaxDP=5.95D-04 DE=-7.45D-06 OVMax= 5.08D-04 + + Cycle 11 Pass 1 IDiag 1: + E= -113.288716824595 Delta-E= -0.000000370296 Rises=F Damp=F + DIIS: error= 9.65D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -113.288716824595 IErMin=11 ErrMin= 9.65D-06 + ErrMax= 9.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-09 BMatP= 9.40D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.565D-03 0.986D-03 0.132D-02 0.109D-02-0.992D-02 0.774D-02 + Coeff-Com: 0.589D-01-0.364D-02-0.184D+00-0.292D-01 0.116D+01 + Coeff: -0.565D-03 0.986D-03 0.132D-02 0.109D-02-0.992D-02 0.774D-02 + Coeff: 0.589D-01-0.364D-02-0.184D+00-0.292D-01 0.116D+01 + Gap= 0.123 Goal= None Shift= 0.000 + RMSDP=4.56D-06 MaxDP=1.47D-04 DE=-3.70D-07 OVMax= 1.43D-04 + + Cycle 12 Pass 1 IDiag 1: + E= -113.288716853545 Delta-E= -0.000000028951 Rises=F Damp=F + DIIS: error= 2.74D-06 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -113.288716853545 IErMin=12 ErrMin= 2.74D-06 + ErrMax= 2.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-10 BMatP= 7.52D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.331D-04 0.680D-04-0.945D-04-0.591D-03-0.438D-02-0.330D-02 + Coeff-Com: 0.583D-02 0.327D-01-0.260D-01-0.115D+00 0.135D+00 0.975D+00 + Coeff: -0.331D-04 0.680D-04-0.945D-04-0.591D-03-0.438D-02-0.330D-02 + Coeff: 0.583D-02 0.327D-01-0.260D-01-0.115D+00 0.135D+00 0.975D+00 + Gap= 0.123 Goal= None Shift= 0.000 + RMSDP=2.42D-06 MaxDP=7.18D-05 DE=-2.90D-08 OVMax= 5.70D-05 + + Cycle 13 Pass 1 IDiag 1: + E= -113.288716855259 Delta-E= -0.000000001714 Rises=F Damp=F + DIIS: error= 1.63D-06 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -113.288716855259 IErMin=13 ErrMin= 1.63D-06 + ErrMax= 1.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-10 BMatP= 8.33D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.459D-05-0.480D-05 0.197D-04-0.207D-03-0.371D-03-0.112D-02 + Coeff-Com: -0.313D-02 0.572D-02 0.971D-02-0.146D-01-0.792D-01 0.123D+00 + Coeff-Com: 0.960D+00 + Coeff: 0.459D-05-0.480D-05 0.197D-04-0.207D-03-0.371D-03-0.112D-02 + Coeff: -0.313D-02 0.572D-02 0.971D-02-0.146D-01-0.792D-01 0.123D+00 + Coeff: 0.960D+00 + Gap= 0.123 Goal= None Shift= 0.000 + RMSDP=1.41D-06 MaxDP=4.88D-05 DE=-1.71D-09 OVMax= 2.43D-05 + + Cycle 14 Pass 1 IDiag 1: + E= -113.288716855445 Delta-E= -0.000000000186 Rises=F Damp=F + DIIS: error= 5.60D-07 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -113.288716855445 IErMin=14 ErrMin= 5.60D-07 + ErrMax= 5.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-11 BMatP= 1.31D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.133D-04 0.238D-04 0.798D-04 0.228D-04 0.110D-03-0.760D-04 + Coeff-Com: -0.104D-02-0.135D-02 0.464D-02 0.712D-02-0.341D-01-0.803D-01 + Coeff-Com: 0.283D+00 0.822D+00 + Coeff: -0.133D-04 0.238D-04 0.798D-04 0.228D-04 0.110D-03-0.760D-04 + Coeff: -0.104D-02-0.135D-02 0.464D-02 0.712D-02-0.341D-01-0.803D-01 + Coeff: 0.283D+00 0.822D+00 + Gap= 0.123 Goal= None Shift= 0.000 + RMSDP=6.35D-07 MaxDP=1.97D-05 DE=-1.86D-10 OVMax= 1.15D-05 + + Cycle 15 Pass 1 IDiag 1: + E= -113.288716855492 Delta-E= -0.000000000046 Rises=F Damp=F + DIIS: error= 2.01D-07 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -113.288716855492 IErMin=15 ErrMin= 2.01D-07 + ErrMax= 2.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-12 BMatP= 2.61D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.835D-05 0.146D-04 0.339D-04 0.144D-04 0.252D-04 0.838D-04 + Coeff-Com: 0.335D-04-0.764D-03 0.384D-03 0.338D-02-0.122D-02-0.400D-01 + Coeff-Com: -0.185D-01 0.253D+00 0.804D+00 + Coeff: -0.835D-05 0.146D-04 0.339D-04 0.144D-04 0.252D-04 0.838D-04 + Coeff: 0.335D-04-0.764D-03 0.384D-03 0.338D-02-0.122D-02-0.400D-01 + Coeff: -0.185D-01 0.253D+00 0.804D+00 + Gap= 0.123 Goal= None Shift= 0.000 + RMSDP=2.11D-07 MaxDP=7.23D-06 DE=-4.63D-11 OVMax= 3.25D-06 + + Cycle 16 Pass 1 IDiag 1: + E= -113.288716855498 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 4.66D-08 at cycle 16 NSaved= 16. + NSaved=16 IEnMin=16 EnMin= -113.288716855498 IErMin=16 ErrMin= 4.66D-08 + ErrMax= 4.66D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-13 BMatP= 2.73D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.596D-07-0.119D-06-0.425D-05-0.130D-04-0.520D-05 0.354D-04 + Coeff-Com: 0.785D-04 0.158D-03-0.407D-03-0.385D-03 0.389D-02 0.320D-02 + Coeff-Com: -0.358D-01-0.646D-01 0.811D-01 0.101D+01 + Coeff: 0.596D-07-0.119D-06-0.425D-05-0.130D-04-0.520D-05 0.354D-04 + Coeff: 0.785D-04 0.158D-03-0.407D-03-0.385D-03 0.389D-02 0.320D-02 + Coeff: -0.358D-01-0.646D-01 0.811D-01 0.101D+01 + Gap= 0.123 Goal= None Shift= 0.000 + RMSDP=5.39D-08 MaxDP=2.12D-06 DE=-5.80D-12 OVMax= 8.61D-07 + + Cycle 17 Pass 1 IDiag 1: + E= -113.288716855498 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 9.90D-09 at cycle 17 NSaved= 17. + NSaved=17 IEnMin=17 EnMin= -113.288716855498 IErMin=17 ErrMin= 9.90D-09 + ErrMax= 9.90D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-14 BMatP= 2.43D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.995D-07-0.183D-06-0.114D-05-0.370D-05-0.301D-05-0.824D-05 + Coeff-Com: -0.122D-04 0.881D-04-0.515D-04-0.260D-03 0.516D-03 0.300D-02 + Coeff-Com: -0.219D-02-0.239D-01-0.472D-01 0.130D+00 0.940D+00 + Coeff: 0.995D-07-0.183D-06-0.114D-05-0.370D-05-0.301D-05-0.824D-05 + Coeff: -0.122D-04 0.881D-04-0.515D-04-0.260D-03 0.516D-03 0.300D-02 + Coeff: -0.219D-02-0.239D-01-0.472D-01 0.130D+00 0.940D+00 + Gap= 0.123 Goal= None Shift= 0.000 + RMSDP=1.87D-08 MaxDP=7.60D-07 DE=-8.24D-13 OVMax= 2.35D-07 + + Cycle 18 Pass 1 IDiag 1: + E= -113.288716855498 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 3.72D-09 at cycle 18 NSaved= 18. + NSaved=18 IEnMin=18 EnMin= -113.288716855498 IErMin=18 ErrMin= 3.72D-09 + ErrMax= 3.72D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-15 BMatP= 1.22D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-4.94D-15 + Inversion failed. Reducing to 17 matrices. + Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-4.94D-15 + Inversion failed. Reducing to 16 matrices. + Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.94D-15 + Inversion failed. Reducing to 15 matrices. + Coeff-Com: 0.172D-06-0.190D-05-0.513D-05-0.599D-05 0.284D-04-0.268D-05 + Coeff-Com: -0.105D-03-0.123D-04 0.934D-03 0.130D-02-0.341D-02-0.186D-01 + Coeff-Com: -0.485D-01 0.155D+00 0.913D+00 + Coeff: 0.172D-06-0.190D-05-0.513D-05-0.599D-05 0.284D-04-0.268D-05 + Coeff: -0.105D-03-0.123D-04 0.934D-03 0.130D-02-0.341D-02-0.186D-01 + Coeff: -0.485D-01 0.155D+00 0.913D+00 + Gap= 0.123 Goal= None Shift= 0.000 + RMSDP=3.92D-09 MaxDP=1.36D-07 DE=-1.42D-13 OVMax= 4.47D-08 + + SCF Done: E(ROHF) = -113.288716855 A.U. after 18 cycles + NFock= 18 Conv=0.39D-08 -V/T= 2.0019 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 1.130779659448D+02 PE=-3.200548135707D+02 EE= 6.719982834232D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Fri Apr 5 07:25:40 2019, MaxMem= 13421772800 cpu: 50.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.99D-04 + Largest core mixing into a valence orbital is 2.91D-05 + Largest valence mixing into a core orbital is 2.15D-04 + Largest core mixing into a valence orbital is 3.25D-05 + Range of M.O.s used for correlation: 3 115 + NBasis= 115 NAE= 8 NBE= 7 NFC= 2 NFV= 0 + NROrb= 113 NOA= 6 NOB= 5 NVA= 107 NVB= 108 + + **** Warning!!: The largest alpha MO coefficient is 0.20361318D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.19223065D+02 + + Singles contribution to E2= -0.3205941815D-02 + Leave Link 801 at Fri Apr 5 07:25:41 2019, MaxMem= 13421772800 cpu: 10.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 6 LenV= 13421230952 + LASXX= 2109430 LTotXX= 2109430 LenRXX= 2109430 + LTotAB= 2180349 MaxLAS= 6224040 LenRXY= 6224040 + NonZer= 6449814 LenScr= 10092544 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 18426014 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 6. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 5 LenV= 13421230952 + LASXX= 1764627 LTotXX= 1764627 LenRXX= 5186700 + LTotAB= 1630896 MaxLAS= 5186700 LenRXY= 1630896 + NonZer= 5374845 LenScr= 8650752 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 15468348 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1366338376D-01 E2= -0.4924473516D-01 + alpha-beta T2 = 0.7982642617D-01 E2= -0.2823205563D+00 + beta-beta T2 = 0.1496110789D-01 E2= -0.4654261127D-01 + ANorm= 0.1053846951D+01 + E2 = -0.3813138445D+00 EUMP2 = -0.11367003069999D+03 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.11328871686D+03 E(PMP2)= -0.11367003070D+03 + Leave Link 804 at Fri Apr 5 07:25:46 2019, MaxMem= 13421772800 cpu: 138.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=33806035. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 6670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + MP4(R+Q)= 0.53113261D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 8.0337346D-02 conv= 1.00D-05. + RLE energy= -0.3730939188 + E3= 0.29916214D-02 EROMP3= -0.11366703908D+03 + E4(SDQ)= -0.92873998D-02 ROMP4(SDQ)= -0.11367632648D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.37290958 E(Corr)= -113.66162644 + NORM(A)= 0.10507306D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 4.0522355D-01 conv= 1.00D-05. + RLE energy= -0.3723038360 + DE(Corr)= -0.36943621 E(CORR)= -113.65815307 Delta= 3.47D-03 + NORM(A)= 0.10504956D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 3.0938424D-01 conv= 1.00D-05. + RLE energy= -0.3778853377 + DE(Corr)= -0.37293985 E(CORR)= -113.66165671 Delta=-3.50D-03 + NORM(A)= 0.10535120D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 2.3032823D-01 conv= 1.00D-05. + RLE energy= -0.3884885044 + DE(Corr)= -0.37596884 E(CORR)= -113.66468570 Delta=-3.03D-03 + NORM(A)= 0.10699147D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 1.2383691D-01 conv= 1.00D-05. + RLE energy= -0.3854431622 + DE(Corr)= -0.38997057 E(CORR)= -113.67868743 Delta=-1.40D-02 + NORM(A)= 0.10643654D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 1.1167705D-02 conv= 1.00D-05. + RLE energy= -0.3856479868 + DE(Corr)= -0.38525774 E(CORR)= -113.67397459 Delta= 4.71D-03 + NORM(A)= 0.10653436D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 3.9779244D-03 conv= 1.00D-05. + RLE energy= -0.3856164999 + DE(Corr)= -0.38562934 E(CORR)= -113.67434620 Delta=-3.72D-04 + NORM(A)= 0.10654815D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 2.3453512D-03 conv= 1.00D-05. + RLE energy= -0.3856397466 + DE(Corr)= -0.38565101 E(CORR)= -113.67436787 Delta=-2.17D-05 + NORM(A)= 0.10654915D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 1.1366090D-03 conv= 1.00D-05. + RLE energy= -0.3856401497 + DE(Corr)= -0.38562917 E(CORR)= -113.67434602 Delta= 2.18D-05 + NORM(A)= 0.10655068D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 4.1191994D-04 conv= 1.00D-05. + RLE energy= -0.3856345812 + DE(Corr)= -0.38563885 E(CORR)= -113.67435571 Delta=-9.69D-06 + NORM(A)= 0.10654980D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 1.8329927D-04 conv= 1.00D-05. + RLE energy= -0.3856375069 + DE(Corr)= -0.38563656 E(CORR)= -113.67435342 Delta= 2.29D-06 + NORM(A)= 0.10655003D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 7.7315925D-05 conv= 1.00D-05. + RLE energy= -0.3856378523 + DE(Corr)= -0.38563765 E(CORR)= -113.67435450 Delta=-1.09D-06 + NORM(A)= 0.10655014D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 3.7875899D-05 conv= 1.00D-05. + RLE energy= -0.3856382068 + DE(Corr)= -0.38563793 E(CORR)= -113.67435478 Delta=-2.81D-07 + NORM(A)= 0.10655029D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 2.0591163D-05 conv= 1.00D-05. + RLE energy= -0.3856384060 + DE(Corr)= -0.38563829 E(CORR)= -113.67435514 Delta=-3.57D-07 + NORM(A)= 0.10655037D+01 + Iteration Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 1.0291375D-05 conv= 1.00D-05. + RLE energy= -0.3856384696 + DE(Corr)= -0.38563841 E(CORR)= -113.67435526 Delta=-1.23D-07 + NORM(A)= 0.10655041D+01 + Iteration Nr. 16 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 5.9251045D-06 conv= 1.00D-05. + RLE energy= -0.3856384442 + DE(Corr)= -0.38563843 E(CORR)= -113.67435529 Delta=-2.58D-08 + NORM(A)= 0.10655043D+01 + CI/CC converged in 16 iterations to DelEn=-2.58D-08 Conv= 1.00D-07 ErrA1= 5.93D-06 Conv= 1.00D-05 + Largest amplitude= 7.40D-02 + Time for triples= 7264.95 seconds. + T4(CCSD)= -0.19808319D-01 + T5(CCSD)= 0.17278290D-02 + CCSD(T)= -0.11369243578D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 07:32:04 2019, MaxMem= 13421772800 cpu: 8733.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') + Virtual (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') + (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') + (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") + (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') + (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') + (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') + (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') + (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') + (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') + (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') + (A') (A') (A") (A') (A') (A') (A') + The electronic state is 2-A'. + Alpha occ. eigenvalues -- -20.61829 -11.36172 -1.46031 -0.85679 -0.70856 + Alpha occ. eigenvalues -- -0.64582 -0.58242 -0.38191 + Alpha virt. eigenvalues -- 0.02758 0.06175 0.07607 0.08082 0.12895 + Alpha virt. eigenvalues -- 0.13255 0.17696 0.19274 0.20546 0.23501 + Alpha virt. eigenvalues -- 0.25958 0.26555 0.31323 0.33134 0.34599 + Alpha virt. eigenvalues -- 0.38139 0.41348 0.42158 0.44135 0.51994 + Alpha virt. eigenvalues -- 0.52981 0.58858 0.64357 0.72698 0.76048 + Alpha virt. eigenvalues -- 0.77475 0.82897 0.83866 0.86537 0.87376 + Alpha virt. eigenvalues -- 0.92218 0.95833 0.96583 1.00518 1.02501 + Alpha virt. eigenvalues -- 1.04020 1.07722 1.09413 1.18878 1.20646 + Alpha virt. eigenvalues -- 1.25428 1.28848 1.30890 1.33963 1.40671 + Alpha virt. eigenvalues -- 1.40894 1.49133 1.50889 1.56819 1.66460 + Alpha virt. eigenvalues -- 1.84325 1.93031 1.99040 2.19827 2.21731 + Alpha virt. eigenvalues -- 2.28067 2.28338 2.42353 2.42467 2.47179 + Alpha virt. eigenvalues -- 2.54247 2.64673 2.68149 2.68814 2.75830 + Alpha virt. eigenvalues -- 2.84053 3.00353 3.02277 3.24115 3.25233 + Alpha virt. eigenvalues -- 3.36297 3.42850 3.47628 3.50407 3.52535 + Alpha virt. eigenvalues -- 3.64070 3.73074 3.86466 3.97830 4.03139 + Alpha virt. eigenvalues -- 4.09977 4.15400 4.21496 4.56586 4.58480 + Alpha virt. eigenvalues -- 4.78778 4.96327 5.04564 5.16666 5.31243 + Alpha virt. eigenvalues -- 5.41724 5.60931 6.23716 6.53576 6.53599 + Alpha virt. eigenvalues -- 6.82831 6.85684 7.08189 7.11128 7.13155 + Alpha virt. eigenvalues -- 7.25776 7.32293 7.48934 7.61159 7.65177 + Alpha virt. eigenvalues -- 14.42637 14.92866 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -20.61829 -11.36172 -1.46031 -0.85679 -0.70856 + 1 1 C 1S 0.00006 0.97903 -0.10285 -0.14121 -0.01264 + 2 2S 0.00089 -0.00743 0.23275 0.36714 0.02981 + 3 3S 0.00010 0.04135 0.05206 0.08535 0.01040 + 4 4S -0.00018 0.01355 0.09937 0.26701 -0.05935 + 5 5S 0.00040 0.00273 0.01058 0.01658 -0.00623 + 6 6PX -0.00003 -0.00066 -0.00283 -0.08526 0.10736 + 7 6PY 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-0.00138 -0.00144 -0.00180 + 46 14F-3 0.00047 -0.00034 0.00041 0.00430 -0.00701 + 47 2 O 1S 0.97666 -0.00042 -0.18997 0.08651 0.05297 + 48 2S -0.00974 0.00069 0.45723 -0.22656 -0.14282 + 49 3S 0.04354 0.00026 0.12339 -0.06651 -0.04359 + 50 4S 0.00187 -0.00218 0.22901 -0.24570 -0.21185 + 51 5S -0.00071 -0.00221 -0.00569 -0.02629 -0.05025 + 52 6PX 0.00002 0.00001 -0.00295 -0.04032 0.09165 + 53 6PY 0.00188 0.00047 0.08233 0.14888 0.25303 + 54 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 55 7PX -0.00002 0.00012 -0.00397 -0.05161 0.11729 + 56 7PY -0.00207 -0.00024 0.10520 0.17772 0.30796 + 57 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 58 8PX 0.00031 0.00111 -0.00660 -0.03284 0.07542 + 59 8PY 0.00017 -0.00230 0.00326 0.07904 0.15249 + 60 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 9PX 0.00006 0.00000 -0.00170 -0.00363 0.00692 + 62 9PY -0.00008 -0.00060 -0.00858 0.00076 -0.00056 + 63 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 10D 0 -0.00017 -0.00004 -0.00432 -0.00264 -0.00502 + 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0.00000 0.00000 0.00000 0.00000 0.00000 + 101 102 103 104 105 + 101 6PY 0.00045 + 102 6PZ 0.00000 0.00016 + 103 7PX 0.00000 0.00000 0.00201 + 104 7PY 0.00031 0.00000 0.00000 0.00118 + 105 7PZ 0.00000 -0.00005 0.00000 0.00000 0.00005 + 106 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 106 107 108 109 110 + 106 8D 0 0.00001 + 107 8D+1 0.00000 0.00000 + 108 8D-1 0.00000 0.00000 0.00000 + 109 8D+2 0.00000 0.00000 0.00000 0.00002 + 110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00004 + 111 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 114 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 111 112 113 114 115 + 111 9D 0 0.00010 + 112 9D+1 0.00000 0.00000 + 113 9D-1 0.00000 0.00000 0.00000 + 114 9D+2 0.00000 0.00000 0.00000 0.00002 + 115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00009 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 C 1S 1.96509 0.98281 0.98228 0.00053 + 2 2S 0.85928 0.46513 0.39415 0.07098 + 3 3S 0.18342 0.09871 0.08471 0.01400 + 4 4S 0.58819 0.33368 0.25451 0.07917 + 5 5S 0.02904 0.01733 0.01170 0.00563 + 6 6PX 0.25711 0.18380 0.07331 0.11049 + 7 6PY 0.32599 0.17818 0.14782 0.03036 + 8 6PZ 0.13620 0.06810 0.06810 0.00000 + 9 7PX 0.50227 0.35302 0.14925 0.20377 + 10 7PY 0.43849 0.24114 0.19735 0.04379 + 11 7PZ 0.27889 0.13944 0.13944 0.00000 + 12 8PX 0.17137 0.13590 0.03547 0.10042 + 13 8PY 0.07771 0.04501 0.03269 0.01232 + 14 8PZ 0.11040 0.05520 0.05520 0.00000 + 15 9PX 0.00336 0.00472 -0.00136 0.00608 + 16 9PY -0.00013 -0.00005 -0.00008 0.00004 + 17 9PZ -0.00001 -0.00001 -0.00001 0.00000 + 18 10D 0 0.00364 0.00198 0.00166 0.00033 + 19 10D+1 0.00002 0.00001 0.00001 0.00000 + 20 10D-1 0.00910 0.00455 0.00455 0.00000 + 21 10D+2 0.01091 0.00549 0.00542 0.00007 + 22 10D-2 0.01578 0.01039 0.00539 0.00499 + 23 11D 0 0.00586 0.00337 0.00249 0.00088 + 24 11D+1 0.00005 0.00003 0.00003 0.00000 + 25 11D-1 0.03096 0.01548 0.01548 0.00000 + 26 11D+2 0.00684 0.00344 0.00340 0.00005 + 27 11D-2 0.07388 0.05449 0.01938 0.03511 + 28 12D 0 0.00105 0.00055 0.00050 0.00005 + 29 12D+1 0.00006 0.00003 0.00003 0.00000 + 30 12D-1 -0.00075 -0.00037 -0.00037 0.00000 + 31 12D+2 -0.00179 -0.00064 -0.00115 0.00051 + 32 12D-2 0.02187 0.01965 0.00222 0.01744 + 33 13F 0 0.00145 0.00072 0.00072 0.00000 + 34 13F+1 0.00037 0.00018 0.00019 0.00000 + 35 13F-1 0.00079 0.00039 0.00039 0.00000 + 36 13F+2 0.00268 0.00134 0.00134 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00491 0.00272 0.00219 0.00053 + 39 13F-3 0.00267 0.00140 0.00127 0.00014 + 40 14F 0 0.00089 0.00044 0.00044 0.00000 + 41 14F+1 0.00029 0.00016 0.00014 0.00002 + 42 14F-1 0.00070 0.00036 0.00034 0.00003 + 43 14F+2 0.00250 0.00125 0.00125 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00610 0.00430 0.00180 0.00251 + 46 14F-3 0.00322 0.00155 0.00167 -0.00012 + 47 2 O 1S 1.96243 0.98122 0.98121 0.00002 + 48 2S 1.01615 0.50860 0.50755 0.00105 + 49 3S 0.23819 0.11929 0.11890 0.00039 + 50 4S 0.59083 0.29465 0.29619 -0.00154 + 51 5S 0.03389 0.01859 0.01530 0.00328 + 52 6PX 0.46079 0.26024 0.20056 0.05968 + 53 6PY 0.42210 0.21328 0.20882 0.00446 + 54 6PZ 0.35009 0.17504 0.17504 0.00000 + 55 7PX 0.77214 0.42612 0.34602 0.08010 + 56 7PY 0.70695 0.35579 0.35116 0.00464 + 57 7PZ 0.63295 0.31648 0.31648 0.00000 + 58 8PX 0.44417 0.23044 0.21373 0.01671 + 59 8PY 0.21182 0.10425 0.10757 -0.00331 + 60 8PZ 0.40282 0.20141 0.20141 0.00000 + 61 9PX 0.01541 0.00461 0.01081 -0.00620 + 62 9PY -0.00060 0.00005 -0.00065 0.00070 + 63 9PZ 0.01794 0.00897 0.00897 0.00000 + 64 10D 0 0.00065 0.00033 0.00032 0.00001 + 65 10D+1 0.00000 0.00000 0.00000 0.00000 + 66 10D-1 0.00134 0.00067 0.00067 0.00000 + 67 10D+2 0.00204 0.00102 0.00102 0.00001 + 68 10D-2 0.00108 0.00058 0.00050 0.00008 + 69 11D 0 0.00247 0.00122 0.00125 -0.00003 + 70 11D+1 0.00000 0.00000 0.00000 0.00000 + 71 11D-1 0.01237 0.00618 0.00618 0.00000 + 72 11D+2 0.00854 0.00423 0.00431 -0.00008 + 73 11D-2 0.01013 0.00576 0.00436 0.00140 + 74 12D 0 -0.00105 -0.00041 -0.00064 0.00023 + 75 12D+1 0.00000 0.00000 0.00000 0.00000 + 76 12D-1 0.00658 0.00329 0.00329 0.00000 + 77 12D+2 -0.00158 -0.00044 -0.00113 0.00069 + 78 12D-2 0.01075 0.00814 0.00261 0.00553 + 79 13F 0 0.00022 0.00011 0.00011 0.00000 + 80 13F+1 0.00003 0.00002 0.00001 0.00001 + 81 13F-1 0.00027 0.00014 0.00013 0.00001 + 82 13F+2 0.00051 0.00025 0.00025 0.00000 + 83 13F-2 0.00000 0.00000 0.00000 0.00000 + 84 13F+3 0.00070 0.00038 0.00031 0.00007 + 85 13F-3 0.00057 0.00029 0.00028 0.00000 + 86 14F 0 0.00034 0.00017 0.00017 0.00000 + 87 14F+1 -0.00003 -0.00002 -0.00002 0.00000 + 88 14F-1 -0.00024 -0.00012 -0.00012 0.00000 + 89 14F+2 0.00094 0.00047 0.00047 0.00000 + 90 14F-2 0.00000 0.00000 0.00000 0.00000 + 91 14F+3 0.00122 0.00075 0.00047 0.00029 + 92 14F-3 -0.00015 -0.00009 -0.00006 -0.00003 + 93 3 H 1S 0.24708 0.13844 0.10865 0.02979 + 94 2S 0.38884 0.21646 0.17238 0.04408 + 95 3S -0.08890 -0.04249 -0.04640 0.00391 + 96 4S -0.00451 -0.00231 -0.00220 -0.00011 + 97 5PX 0.00538 0.00267 0.00271 -0.00003 + 98 5PY 0.00252 0.00143 0.00109 0.00033 + 99 5PZ 0.00032 0.00016 0.00016 0.00000 + 100 6PX 0.00676 0.00635 0.00041 0.00593 + 101 6PY -0.00393 -0.00197 -0.00195 -0.00002 + 102 6PZ 0.00364 0.00182 0.00182 0.00000 + 103 7PX -0.01514 -0.00470 -0.01044 0.00575 + 104 7PY -0.00437 -0.00213 -0.00224 0.00011 + 105 7PZ -0.00307 -0.00154 -0.00154 0.00000 + 106 8D 0 0.00020 0.00010 0.00010 0.00000 + 107 8D+1 0.00013 0.00007 0.00007 0.00000 + 108 8D-1 0.00014 0.00007 0.00007 0.00000 + 109 8D+2 0.00094 0.00056 0.00038 0.00018 + 110 8D-2 0.00053 0.00028 0.00025 0.00003 + 111 9D 0 -0.00156 -0.00052 -0.00104 0.00052 + 112 9D+1 -0.00014 -0.00007 -0.00007 0.00000 + 113 9D-1 0.00043 0.00022 0.00022 0.00000 + 114 9D+2 0.00161 0.00140 0.00022 0.00118 + 115 9D-2 -0.00343 -0.00167 -0.00176 0.00009 + Condensed to atoms (all electrons): + 1 2 3 + 1 C 5.369827 0.551633 0.209258 + 2 O 0.551633 7.822732 -0.038580 + 3 H 0.209258 -0.038580 0.362819 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 C 0.841707 -0.089017 -0.012605 + 2 O -0.089017 0.270644 -0.013467 + 3 H -0.012605 -0.013467 0.117826 + Mulliken charges and spin densities: + 1 2 + 1 C -0.130718 0.740085 + 2 O -0.335785 0.168160 + 3 H 0.466503 0.091754 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.335785 0.831840 + 2 O -0.335785 0.168160 + Electronic spatial extent (au): = 50.6256 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -0.9200 Y= 1.9978 Z= 0.0000 Tot= 2.1995 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -11.3075 YY= -11.4947 ZZ= -10.9659 + XY= -1.0864 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.0515 YY= -0.2387 ZZ= 0.2901 + XY= -1.0864 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -1.3700 YYY= -1.7740 ZZZ= 0.0000 XYY= -1.7429 + XXY= -0.3523 XXZ= 0.0000 XZZ= -0.1592 YZZ= -0.5750 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -14.5553 YYYY= -39.8176 ZZZZ= -9.8100 XXXY= 0.8010 + XXXZ= 0.0000 YYYX= -0.1024 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -8.8801 XXZZ= -4.2066 YYZZ= -8.1587 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.6288 + N-N= 2.648830242808D+01 E-N=-3.200548136652D+02 KE= 1.130779659448D+02 + Symmetry A' KE= 1.093673751348D+02 + Symmetry A" KE= 3.710590810002D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -20.618291 29.192555 + 2 O -11.361721 16.028230 + 3 O -1.460307 2.775426 + 4 O -0.856793 1.831446 + 5 O -0.708564 2.011660 + 6 O -0.645822 1.855295 + 7 O -0.582421 2.019786 + 8 O -0.381909 1.649170 + 9 V 0.027584 0.064230 + 10 V 0.061748 0.334352 + 11 V 0.076067 0.111230 + 12 V 0.080816 0.124086 + 13 V 0.128951 0.250082 + 14 V 0.132546 0.944350 + 15 V 0.176964 0.204368 + 16 V 0.192741 0.292805 + 17 V 0.205458 0.403114 + 18 V 0.235015 0.434860 + 19 V 0.259584 0.444767 + 20 V 0.265552 0.371946 + 21 V 0.313227 0.389883 + 22 V 0.331342 0.415818 + 23 V 0.345990 0.538195 + 24 V 0.381391 0.683399 + 25 V 0.413475 0.594723 + 26 V 0.421581 0.572531 + 27 V 0.441351 0.719171 + 28 V 0.519935 0.989709 + 29 V 0.529808 1.013465 + 30 V 0.588578 1.008254 + 31 V 0.643566 1.165913 + 32 V 0.726977 1.513271 + 33 V 0.760477 0.861989 + 34 V 0.774748 0.910570 + 35 V 0.828970 1.151407 + 36 V 0.838664 1.170778 + 37 V 0.865372 1.262731 + 38 V 0.873760 1.061813 + 39 V 0.922183 1.336719 + 40 V 0.958334 1.076767 + 41 V 0.965826 1.043389 + 42 V 1.005179 1.599155 + 43 V 1.025009 1.851679 + 44 V 1.040197 1.255447 + 45 V 1.077218 1.793389 + 46 V 1.094135 1.537750 + 47 V 1.188781 1.486092 + 48 V 1.206462 1.794999 + 49 V 1.254283 1.854798 + 50 V 1.288477 1.672245 + 51 V 1.308905 1.440745 + 52 V 1.339635 1.694672 + 53 V 1.406707 2.039850 + 54 V 1.408939 1.810555 + 55 V 1.491333 1.925665 + 56 V 1.508893 1.983324 + 57 V 1.568194 2.491606 + 58 V 1.664602 2.314652 + 59 V 1.843251 2.324867 + 60 V 1.930312 2.403242 + 61 V 1.990399 3.215833 + 62 V 2.198268 2.391335 + 63 V 2.217306 2.481076 + 64 V 2.280669 2.768626 + 65 V 2.283382 2.877236 + 66 V 2.423525 2.937233 + 67 V 2.424675 3.236525 + 68 V 2.471793 3.040400 + 69 V 2.542466 3.586583 + 70 V 2.646730 3.738478 + 71 V 2.681488 3.012835 + 72 V 2.688141 4.088610 + 73 V 2.758301 3.593200 + 74 V 2.840528 3.743833 + 75 V 3.003533 4.192326 + 76 V 3.022773 4.810819 + 77 V 3.241146 4.145062 + 78 V 3.252328 5.009616 + 79 V 3.362966 4.347033 + 80 V 3.428498 3.959893 + 81 V 3.476285 4.743211 + 82 V 3.504066 4.365214 + 83 V 3.525350 4.361056 + 84 V 3.640702 4.713644 + 85 V 3.730740 4.499233 + 86 V 3.864663 4.690717 + 87 V 3.978302 6.308925 + 88 V 4.031391 6.054795 + 89 V 4.099770 5.138381 + 90 V 4.154002 6.740701 + 91 V 4.214958 5.292789 + 92 V 4.565863 6.891348 + 93 V 4.584798 5.181082 + 94 V 4.787782 6.664529 + 95 V 4.963274 6.525232 + 96 V 5.045641 5.688977 + 97 V 5.166656 8.319162 + 98 V 5.312431 8.494799 + 99 V 5.417245 6.953827 + 100 V 5.609312 7.423042 + 101 V 6.237163 8.695138 + 102 V 6.535756 7.502912 + 103 V 6.535992 7.493492 + 104 V 6.828307 7.833389 + 105 V 6.856841 7.937606 + 106 V 7.081891 8.320964 + 107 V 7.111283 9.689333 + 108 V 7.131553 9.733544 + 109 V 7.257764 9.203458 + 110 V 7.322926 9.117420 + 111 V 7.489343 10.088340 + 112 V 7.611589 10.228719 + 113 V 7.651773 10.992571 + 114 V 14.426370 34.131371 + 115 V 14.928656 38.934597 + Total kinetic energy from orbitals= 1.147271359612D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.37807 425.02579 151.65976 141.77334 + 2 O(17) 0.02598 -15.74941 -5.61978 -5.25344 + 3 H(1) 0.05223 233.45995 83.30431 77.87386 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.488595 -0.118412 -0.370182 + 2 Atom 0.767369 -0.306948 -0.460422 + 3 Atom 0.026133 0.008950 -0.035083 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.448987 0.000000 0.000000 + 2 Atom 0.337280 0.000000 0.000000 + 3 Atom -0.035549 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.3702 -49.675 -17.725 -16.570 0.0000 0.0000 1.0000 + 1 C(13) Bbb -0.3569 -47.886 -17.087 -15.973 -0.4690 0.8832 0.0000 + Bcc 0.7270 97.561 34.812 32.543 0.8832 0.4690 0.0000 + + Baa -0.4604 33.316 11.888 11.113 0.0000 0.0000 1.0000 + 2 O(17) Bbb -0.4041 29.237 10.433 9.753 -0.2767 0.9610 0.0000 + Bcc 0.8645 -62.553 -22.321 -20.865 0.9610 0.2767 0.0000 + + Baa -0.0351 -18.718 -6.679 -6.244 0.0000 0.0000 1.0000 + 3 H(1) Bbb -0.0190 -10.154 -3.623 -3.387 0.6185 0.7858 0.0000 + Bcc 0.0541 28.872 10.302 9.631 0.7858 -0.6185 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 07:32:05 2019, MaxMem= 13421772800 cpu: 27.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\C1H1O1(2)\LOOS\05-Apr + -2019\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,2\C\O,1,1.17 + 621067\H,1,1.12859543,2,124.03532275\\Version=ES64L-G09RevD.01\State=2 + -A'\HF=-113.2887169\MP2=-113.6700307\MP3=-113.6670391\PUHF=-113.288716 + 9\PMP2-0=-113.6700307\MP4SDQ=-113.6763265\CCSD=-113.6743553\CCSD(T)=-1 + 13.6924358\RMSD=3.925e-09\PG=CS [SG(C1H1O1)]\\@ + + + UPON JULIA'S CLOTHES + + WHENAS IN SILKS MY JULIA GOES, + THEN, THEN, METHINKS, HOW SWEETLY FLOWS + THAT LIQUEFACTION OF HER CLOTHES. + + NEXT, WHEN I CAST MINE EYES, AND SEE + THAT BRAVE VIBRATION, EACH WAY FREE, + O, HOW THAT GLITTERING TAKETH ME! + -- ROBERT HERRICK, 1648 + Job cpu time: 0 days 2 hours 29 minutes 40.5 seconds. + File lengths (MBytes): RWF= 407 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 07:32:05 2019. diff --git a/G09/Large_core/Molecules/avtz/HCl.out b/G09/Large_core/Molecules/avtz/HCl.out new file mode 100644 index 0000000..c9f449f --- /dev/null +++ b/G09/Large_core/Molecules/avtz/HCl.out @@ -0,0 +1,3781 @@ + Entering Gaussian System, Link 0=g09 + Input=HCl.inp + Output=HCl.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-128010.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 128011. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 07:32:05 2019, MaxMem= 13421772800 cpu: 1.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Cl + H 1 R + Variables: + R 1.28367 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 35 1 + AtmWgt= 34.9688527 1.0078250 + NucSpn= 3 1 + AtZEff= 0.0000000 0.0000000 + NQMom= -8.1650000 0.0000000 + NMagM= 0.8218740 2.7928460 + AtZNuc= 17.0000000 1.0000000 + Leave Link 101 at Fri Apr 5 07:32:05 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 17 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.283673 + --------------------------------------------------------------------- + Stoichiometry ClH + Framework group C*V[C*(HCl)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 17 0 0.000000 0.000000 0.071315 + 2 1 0 0.000000 0.000000 -1.212358 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 313.0853522 313.0853522 + Leave Link 202 at Fri Apr 5 07:32:05 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 13 primitive shells out of 75 were deleted. + AO basis set (Overlap normalization): + Atom Cl1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.134766159317 + 0.4561000000D+06 0.4932294768D-04 + 0.6833000000D+05 0.3832079673D-03 + 0.1555000000D+05 0.2009478156D-02 + 0.4405000000D+04 0.8389501239D-02 + 0.1439000000D+04 0.2948439505D-01 + 0.5204000000D+03 0.8787599479D-01 + 0.2031000000D+03 0.2115897588D+00 + 0.8396000000D+02 0.3656115543D+00 + 0.3620000000D+02 0.3412463497D+00 + 0.1583000000D+02 0.1021625703D+00 + 0.6334000000D+01 0.2142499488D-02 + Atom Cl1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.134766159317 + 0.4405000000D+04 -0.2217479249D-05 + 0.1439000000D+04 -0.1711897081D-03 + 0.5204000000D+03 -0.1279228461D-02 + 0.2031000000D+03 -0.9329562653D-02 + 0.8396000000D+02 -0.3989100624D-01 + 0.3620000000D+02 -0.1055360847D+00 + 0.1583000000D+02 0.9362024461D-02 + 0.6334000000D+01 0.5105111402D+00 + 0.2694000000D+01 0.5731507365D+00 + Atom Cl1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.134766159317 + 0.1439000000D+04 0.4039492452D-05 + 0.2031000000D+03 0.2124817652D-03 + 0.8396000000D+02 0.8594844525D-03 + 0.3620000000D+02 0.4632481592D-02 + 0.1583000000D+02 0.4473434898D-03 + 0.6334000000D+01 -0.7384382448D-01 + 0.2694000000D+01 -0.3622719942D+00 + 0.4313000000D+00 0.1166203372D+01 + Atom Cl1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.134766159317 + 0.9768000000D+00 0.1000000000D+01 + Atom Cl1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.134766159317 + 0.1625000000D+00 0.1000000000D+01 + Atom Cl1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.134766159317 + 0.5910000000D-01 0.1000000000D+01 + Atom Cl1 Shell 7 P 6 bf 7 - 9 0.000000000000 0.000000000000 0.134766159317 + 0.6633000000D+03 0.2472064025D-02 + 0.1568000000D+03 0.1975502338D-01 + 0.4998000000D+02 0.9099173548D-01 + 0.1842000000D+02 0.2631878341D+00 + 0.7240000000D+01 0.4490780732D+00 + 0.2922000000D+01 0.3601830723D+00 + Atom Cl1 Shell 8 P 6 bf 10 - 12 0.000000000000 0.000000000000 0.134766159317 + 0.1568000000D+03 0.3034278089D-04 + 0.4998000000D+02 -0.1224758259D-02 + 0.1842000000D+02 -0.6014297716D-02 + 0.7240000000D+01 -0.2764013227D-01 + 0.2922000000D+01 0.4351056122D-03 + 0.3818000000D+00 0.1003072725D+01 + Atom Cl1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.134766159317 + 0.1022000000D+01 0.1000000000D+01 + Atom Cl1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.134766159317 + 0.1301000000D+00 0.1000000000D+01 + Atom Cl1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.134766159317 + 0.4190000000D-01 0.1000000000D+01 + Atom Cl1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.134766159317 + 0.1046000000D+01 0.1000000000D+01 + Atom Cl1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.134766159317 + 0.3440000000D+00 0.1000000000D+01 + Atom Cl1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.134766159317 + 0.1350000000D+00 0.1000000000D+01 + Atom Cl1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.134766159317 + 0.7060000000D+00 0.1000000000D+01 + Atom Cl1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.134766159317 + 0.3120000000D+00 0.1000000000D+01 + Atom H2 Shell 17 S 3 bf 51 - 51 0.000000000000 0.000000000000 -2.291024708397 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H2 Shell 18 S 1 bf 52 - 52 0.000000000000 0.000000000000 -2.291024708397 + 0.3258000000D+00 0.1000000000D+01 + Atom H2 Shell 19 S 1 bf 53 - 53 0.000000000000 0.000000000000 -2.291024708397 + 0.1027000000D+00 0.1000000000D+01 + Atom H2 Shell 20 S 1 bf 54 - 54 0.000000000000 0.000000000000 -2.291024708397 + 0.2526000000D-01 0.1000000000D+01 + Atom H2 Shell 21 P 1 bf 55 - 57 0.000000000000 0.000000000000 -2.291024708397 + 0.1407000000D+01 0.1000000000D+01 + Atom H2 Shell 22 P 1 bf 58 - 60 0.000000000000 0.000000000000 -2.291024708397 + 0.3880000000D+00 0.1000000000D+01 + Atom H2 Shell 23 P 1 bf 61 - 63 0.000000000000 0.000000000000 -2.291024708397 + 0.1020000000D+00 0.1000000000D+01 + Atom H2 Shell 24 D 1 bf 64 - 68 0.000000000000 0.000000000000 -2.291024708397 + 0.1057000000D+01 0.1000000000D+01 + Atom H2 Shell 25 D 1 bf 69 - 73 0.000000000000 0.000000000000 -2.291024708397 + 0.2470000000D+00 0.1000000000D+01 + There are 39 symmetry adapted cartesian basis functions of A1 symmetry. + There are 7 symmetry adapted cartesian basis functions of A2 symmetry. + There are 19 symmetry adapted cartesian basis functions of B1 symmetry. + There are 19 symmetry adapted cartesian basis functions of B2 symmetry. + There are 32 symmetry adapted basis functions of A1 symmetry. + There are 7 symmetry adapted basis functions of A2 symmetry. + There are 17 symmetry adapted basis functions of B1 symmetry. + There are 17 symmetry adapted basis functions of B2 symmetry. + 73 basis functions, 141 primitive gaussians, 84 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 7.0080237444 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 07:32:05 2019, MaxMem= 13421772800 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 73 RedAO= T EigKep= 7.74D-04 NBF= 32 7 17 17 + NBsUse= 73 1.00D-06 EigRej= -1.00D+00 NBFU= 32 7 17 17 + Leave Link 302 at Fri Apr 5 07:32:06 2019, MaxMem= 13421772800 cpu: 4.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 07:32:06 2019, MaxMem= 13421772800 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.53D-02 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -459.667595348761 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) + (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) + (PI) (SG) (PHI) (PHI) (PI) (PI) (SG) (DLTA) (DLTA) + (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) + (PI) (PI) (SG) (PI) (PI) (PHI) (PHI) (DLTA) (DLTA) + (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) + (SG) (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Fri Apr 5 07:32:06 2019, MaxMem= 13421772800 cpu: 4.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=5686249. + IVT= 42427 IEndB= 42427 NGot= 13421772800 MDV= 13419834365 + LenX= 13419834365 LenY= 13419826868 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -460.086477514360 + DIIS: error= 4.14D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -460.086477514360 IErMin= 1 ErrMin= 4.14D-02 + ErrMax= 4.14D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-01 BMatP= 1.29D-01 + IDIUse=3 WtCom= 5.86D-01 WtEn= 4.14D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.548 Goal= None Shift= 0.000 + GapD= 0.548 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=2.27D-03 MaxDP=6.78D-02 OVMax= 2.21D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -460.107068904925 Delta-E= -0.020591390565 Rises=F Damp=F + DIIS: error= 2.01D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -460.107068904925 IErMin= 2 ErrMin= 2.01D-03 + ErrMax= 2.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-04 BMatP= 1.29D-01 + IDIUse=3 WtCom= 9.80D-01 WtEn= 2.01D-02 + Coeff-Com: -0.129D-01 0.101D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.126D-01 0.101D+01 + Gap= 0.510 Goal= None Shift= 0.000 + RMSDP=3.70D-04 MaxDP=7.68D-03 DE=-2.06D-02 OVMax= 7.14D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -460.107421791779 Delta-E= -0.000352886853 Rises=F Damp=F + DIIS: error= 6.37D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -460.107421791779 IErMin= 3 ErrMin= 6.37D-04 + ErrMax= 6.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-05 BMatP= 2.91D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.37D-03 + Coeff-Com: -0.745D-03-0.924D-01 0.109D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.740D-03-0.918D-01 0.109D+01 + Gap= 0.505 Goal= None Shift= 0.000 + RMSDP=6.27D-05 MaxDP=1.40D-03 DE=-3.53D-04 OVMax= 3.35D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -460.107459301094 Delta-E= -0.000037509315 Rises=F Damp=F + DIIS: error= 2.86D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -460.107459301094 IErMin= 4 ErrMin= 2.86D-04 + ErrMax= 2.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-06 BMatP= 2.12D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.86D-03 + Coeff-Com: -0.548D-03-0.511D-01 0.148D+00 0.904D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.546D-03-0.510D-01 0.147D+00 0.904D+00 + Gap= 0.506 Goal= None Shift= 0.000 + RMSDP=1.73D-05 MaxDP=2.78D-04 DE=-3.75D-05 OVMax= 8.76D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -460.107464528849 Delta-E= -0.000005227755 Rises=F Damp=F + DIIS: error= 1.12D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -460.107464528849 IErMin= 5 ErrMin= 1.12D-04 + ErrMax= 1.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-07 BMatP= 2.81D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 + Coeff-Com: 0.590D-03 0.102D-01-0.129D+00-0.236D+00 0.135D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.589D-03 0.102D-01-0.129D+00-0.235D+00 0.135D+01 + Gap= 0.506 Goal= None Shift= 0.000 + RMSDP=1.01D-05 MaxDP=2.18D-04 DE=-5.23D-06 OVMax= 7.18D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -460.107465533324 Delta-E= -0.000001004476 Rises=F Damp=F + DIIS: error= 1.47D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -460.107465533324 IErMin= 6 ErrMin= 1.47D-05 + ErrMax= 1.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-09 BMatP= 2.94D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.960D-04-0.117D-02 0.252D-01 0.112D-01-0.257D+00 0.122D+01 + Coeff: -0.960D-04-0.117D-02 0.252D-01 0.112D-01-0.257D+00 0.122D+01 + Gap= 0.506 Goal= None Shift= 0.000 + RMSDP=1.54D-06 MaxDP=3.41D-05 DE=-1.00D-06 OVMax= 7.07D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -460.107465550918 Delta-E= -0.000000017594 Rises=F Damp=F + DIIS: error= 3.38D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -460.107465550918 IErMin= 7 ErrMin= 3.38D-06 + ErrMax= 3.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-10 BMatP= 6.69D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.401D-04-0.571D-03 0.850D-02 0.108D-01-0.879D-01 0.107D+00 + Coeff-Com: 0.962D+00 + Coeff: -0.401D-04-0.571D-03 0.850D-02 0.108D-01-0.879D-01 0.107D+00 + Coeff: 0.962D+00 + Gap= 0.506 Goal= None Shift= 0.000 + RMSDP=3.10D-07 MaxDP=5.41D-06 DE=-1.76D-08 OVMax= 1.40D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -460.107465551362 Delta-E= -0.000000000444 Rises=F Damp=F + DIIS: error= 1.89D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -460.107465551362 IErMin= 8 ErrMin= 1.89D-07 + ErrMax= 1.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-12 BMatP= 2.34D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.465D-05 0.629D-04-0.114D-02-0.856D-03 0.116D-01-0.404D-01 + Coeff-Com: -0.302D-01 0.106D+01 + Coeff: 0.465D-05 0.629D-04-0.114D-02-0.856D-03 0.116D-01-0.404D-01 + Coeff: -0.302D-01 0.106D+01 + Gap= 0.506 Goal= None Shift= 0.000 + RMSDP=4.91D-08 MaxDP=1.20D-06 DE=-4.44D-10 OVMax= 9.26D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -460.107465551366 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 2.45D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -460.107465551366 IErMin= 9 ErrMin= 2.45D-08 + ErrMax= 2.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-14 BMatP= 3.07D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.678D-06-0.670D-05 0.146D-03 0.149D-03-0.170D-02 0.703D-02 + Coeff-Com: 0.143D-03-0.224D+00 0.122D+01 + Coeff: -0.678D-06-0.670D-05 0.146D-03 0.149D-03-0.170D-02 0.703D-02 + Coeff: 0.143D-03-0.224D+00 0.122D+01 + Gap= 0.506 Goal= None Shift= 0.000 + RMSDP=5.54D-09 MaxDP=1.45D-07 DE=-3.41D-12 OVMax= 1.35D-07 + + SCF Done: E(ROHF) = -460.107465551 A.U. after 9 cycles + NFock= 9 Conv=0.55D-08 -V/T= 2.0001 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 4.600649717616D+02 PE=-1.109807288275D+03 EE= 1.826268272171D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 07:32:07 2019, MaxMem= 13421772800 cpu: 17.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.53D-02 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 3.97D-04 + Largest core mixing into a valence orbital is 1.43D-04 + Largest valence mixing into a core orbital is 3.97D-04 + Largest core mixing into a valence orbital is 1.43D-04 + Range of M.O.s used for correlation: 6 73 + NBasis= 73 NAE= 9 NBE= 9 NFC= 5 NFV= 0 + NROrb= 68 NOA= 4 NOB= 4 NVA= 64 NVB= 64 + + **** Warning!!: The largest alpha MO coefficient is 0.14375340D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.14375340D+02 + + Singles contribution to E2= -0.1303290971D-14 + Leave Link 801 at Fri Apr 5 07:32:07 2019, MaxMem= 13421772800 cpu: 9.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 4 LenV= 13421434871 + LASXX= 152996 LTotXX= 152996 LenRXX= 152996 + LTotAB= 162102 MaxLAS= 971040 LenRXY= 971040 + NonZer= 1022448 LenScr= 2162688 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 3286724 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 4 LenV= 13421434871 + LASXX= 152996 LTotXX= 152996 LenRXX= 971040 + LTotAB= 143444 MaxLAS= 971040 LenRXY= 143444 + NonZer= 1022448 LenScr= 2162688 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 3277172 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.9275761694D-02 E2= -0.2409547612D-01 + alpha-beta T2 = 0.5495559309D-01 E2= -0.1594253937D+00 + beta-beta T2 = 0.9275761694D-02 E2= -0.2409547612D-01 + ANorm= 0.1036101885D+01 + E2 = -0.2076163459D+00 EUMP2 = -0.46031508189728D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.46010746555D+03 E(PMP2)= -0.46031508190D+03 + Leave Link 804 at Fri Apr 5 07:32:08 2019, MaxMem= 13421772800 cpu: 23.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=5598432. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + MP4(R+Q)= 0.26024353D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 4.3289689D-02 conv= 1.00D-05. + RLE energy= -0.2020860369 + E3= -0.20342701D-01 EROMP3= -0.46033542460D+03 + E4(SDQ)= 0.38734765D-03 ROMP4(SDQ)= -0.46033503725D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.20193469 E(Corr)= -460.30940025 + NORM(A)= 0.10339023D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.7420196D-01 conv= 1.00D-05. + RLE energy= -0.2104853945 + DE(Corr)= -0.22201295 E(CORR)= -460.32947850 Delta=-2.01D-02 + NORM(A)= 0.10368593D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.1709002D-01 conv= 1.00D-05. + RLE energy= -0.2195690163 + DE(Corr)= -0.22369313 E(CORR)= -460.33115868 Delta=-1.68D-03 + NORM(A)= 0.10406112D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 5.5274406D-02 conv= 1.00D-05. + RLE energy= -0.2258790165 + DE(Corr)= -0.22555539 E(CORR)= -460.33302094 Delta=-1.86D-03 + NORM(A)= 0.10435517D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 9.5286367D-03 conv= 1.00D-05. + RLE energy= -0.2268056510 + DE(Corr)= -0.22694976 E(CORR)= -460.33441531 Delta=-1.39D-03 + NORM(A)= 0.10440248D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 3.0194250D-03 conv= 1.00D-05. + RLE energy= -0.2272313647 + DE(Corr)= -0.22714222 E(CORR)= -460.33460777 Delta=-1.92D-04 + NORM(A)= 0.10442310D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.3579712D-04 conv= 1.00D-05. + RLE energy= -0.2272292949 + DE(Corr)= -0.22723007 E(CORR)= -460.33469562 Delta=-8.78D-05 + NORM(A)= 0.10442307D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 4.0318585D-05 conv= 1.00D-05. + RLE energy= -0.2272298031 + DE(Corr)= -0.22722987 E(CORR)= -460.33469542 Delta= 1.96D-07 + NORM(A)= 0.10442308D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.1190287D-05 conv= 1.00D-05. + RLE energy= -0.2272297988 + DE(Corr)= -0.22722979 E(CORR)= -460.33469534 Delta= 8.00D-08 + NORM(A)= 0.10442308D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 4.0676101D-06 conv= 1.00D-05. + RLE energy= -0.2272298169 + DE(Corr)= -0.22722982 E(CORR)= -460.33469537 Delta=-2.88D-08 + NORM(A)= 0.10442308D+01 + CI/CC converged in 10 iterations to DelEn=-2.88D-08 Conv= 1.00D-07 ErrA1= 4.07D-06 Conv= 1.00D-05 + Largest amplitude= 2.95D-02 + Time for triples= 3732.53 seconds. + T4(CCSD)= -0.85935008D-02 + T5(CCSD)= 0.61392508D-04 + CCSD(T)= -0.46034322748D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 07:35:00 2019, MaxMem= 13421772800 cpu: 3956.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) + (PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (PI) (PI) + (SG) (PHI) (PHI) (PI) (PI) (SG) (DLTA) (DLTA) + (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) + (PI) (PI) (SG) (PI) (PI) (PHI) (PHI) (DLTA) (DLTA) + (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) + (SG) (SG) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -104.85100 -10.57563 -8.04272 -8.04062 -8.04062 + Alpha occ. eigenvalues -- -1.11598 -0.62371 -0.47703 -0.47703 + Alpha virt. eigenvalues -- 0.02936 0.10585 0.11551 0.11551 0.14428 + Alpha virt. eigenvalues -- 0.19215 0.23936 0.23936 0.34733 0.34978 + Alpha virt. eigenvalues -- 0.34978 0.43027 0.43623 0.43623 0.62203 + Alpha virt. eigenvalues -- 0.62998 0.62998 0.66761 0.85446 0.85446 + Alpha virt. eigenvalues -- 0.86079 0.86079 0.91859 0.93467 0.93467 + Alpha virt. eigenvalues -- 0.96787 0.96787 1.08797 1.18880 1.18880 + Alpha virt. eigenvalues -- 1.29269 1.29269 1.30114 1.37352 1.37352 + Alpha virt. eigenvalues -- 1.75649 1.75649 1.77147 1.85611 2.50484 + Alpha virt. eigenvalues -- 2.51473 2.51473 2.56064 2.56064 2.83398 + Alpha virt. eigenvalues -- 2.83398 2.91281 3.02510 3.02510 3.05656 + Alpha virt. eigenvalues -- 3.05656 3.06269 3.06269 3.29616 3.61642 + Alpha virt. eigenvalues -- 3.90552 3.90552 4.38480 4.38480 4.48230 + Alpha virt. eigenvalues -- 4.48230 4.74695 5.12132 7.46346 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -104.85100 -10.57563 -8.04272 -8.04062 -8.04062 + 1 1 Cl 1S 0.99953 -0.28121 -0.00118 0.00000 0.00000 + 2 2S 0.00200 0.97816 0.00513 0.00000 0.00000 + 3 3S 0.00025 -0.00848 0.00009 0.00000 0.00000 + 4 4S -0.00045 0.07993 -0.00184 0.00000 0.00000 + 5 5S 0.00004 0.00421 0.01111 0.00000 0.00000 + 6 6S 0.00000 0.00070 0.00065 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.97332 + 8 7PY 0.00000 0.00000 0.00000 0.97332 0.00000 + 9 7PZ -0.00007 -0.00348 0.97186 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.00000 -0.00627 + 11 8PY 0.00000 0.00000 0.00000 -0.00627 0.00000 + 12 8PZ -0.00018 0.00118 -0.01231 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.05775 + 14 9PY 0.00000 0.00000 0.00000 0.05775 0.00000 + 15 9PZ 0.00007 -0.00133 0.06154 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00136 + 17 10PY 0.00000 0.00000 0.00000 0.00136 0.00000 + 18 10PZ 0.00000 -0.00123 -0.00253 0.00000 0.00000 + 19 11PX 0.00000 0.00000 0.00000 0.00000 -0.00060 + 20 11PY 0.00000 0.00000 0.00000 -0.00060 0.00000 + 21 11PZ 0.00000 -0.00021 -0.00031 0.00000 0.00000 + 22 12D 0 0.00001 0.00068 -0.00106 0.00000 0.00000 + 23 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00068 + 24 12D-1 0.00000 0.00000 0.00000 -0.00068 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 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16F-1 0.00000 0.00000 0.00000 -0.00072 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 51 2 H 1S 0.00000 0.00031 -0.00014 0.00000 0.00000 + 52 2S -0.00018 0.00078 -0.01068 0.00000 0.00000 + 53 3S -0.00001 -0.00240 -0.00433 0.00000 0.00000 + 54 4S 0.00000 -0.00005 -0.00003 0.00000 0.00000 + 55 5PX 0.00000 0.00000 0.00000 0.00000 -0.00013 + 56 5PY 0.00000 0.00000 0.00000 -0.00013 0.00000 + 57 5PZ 0.00000 0.00001 0.00019 0.00000 0.00000 + 58 6PX 0.00000 0.00000 0.00000 0.00000 0.00132 + 59 6PY 0.00000 0.00000 0.00000 0.00132 0.00000 + 60 6PZ -0.00012 0.00049 -0.00535 0.00000 0.00000 + 61 7PX 0.00000 0.00000 0.00000 0.00000 0.00055 + 62 7PY 0.00000 0.00000 0.00000 0.00055 0.00000 + 63 7PZ -0.00002 -0.00066 -0.00163 0.00000 0.00000 + 64 8D 0 -0.00001 -0.00019 0.00011 0.00000 0.00000 + 65 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00003 + 66 8D-1 0.00000 0.00000 0.00000 -0.00003 0.00000 + 67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D 0 -0.00003 0.00021 -0.00079 0.00000 0.00000 + 70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00105 + 71 9D-1 0.00000 0.00000 0.00000 0.00105 0.00000 + 72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 6 7 8 9 10 + O O O O V + Eigenvalues -- -1.11598 -0.62371 -0.47703 -0.47703 0.02936 + 1 1 Cl 1S 0.07994 0.02331 0.00000 0.00000 0.00960 + 2 2S -0.29627 -0.08794 0.00000 0.00000 -0.04545 + 3 3S 0.57430 0.18003 0.00000 0.00000 0.05720 + 4 4S 0.06456 0.02836 0.00000 0.00000 0.00085 + 5 5S 0.35623 0.17778 0.00000 0.00000 0.65295 + 6 6S 0.00975 0.01735 0.00000 0.00000 2.23272 + 7 7PX 0.00000 0.00000 -0.25642 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 -0.25642 0.00000 + 9 7PZ 0.03005 -0.21203 0.00000 0.00000 0.02842 + 10 8PX 0.00000 0.00000 0.54712 0.00000 0.00000 + 11 8PY 0.00000 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0.00000 0.00000 0.00000 0.00000 + 65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + 61 7PX 0.00030 + 62 7PY 0.00000 0.00030 + 63 7PZ 0.00000 0.00000 0.00042 + 64 8D 0 0.00000 0.00000 0.00000 0.00005 + 65 8D+1 0.00000 0.00000 0.00000 0.00000 0.00002 + 66 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D 0 0.00000 0.00000 0.00000 -0.00002 0.00000 + 70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00001 + 71 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 70 + 66 8D-1 0.00002 + 67 8D+2 0.00000 0.00000 + 68 8D-2 0.00000 0.00000 0.00000 + 69 9D 0 0.00000 0.00000 0.00000 0.00006 + 70 9D+1 0.00000 0.00000 0.00000 0.00000 0.00006 + 71 9D-1 0.00001 0.00000 0.00000 0.00000 0.00000 + 72 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 72 73 + 71 9D-1 0.00006 + 72 9D+2 0.00000 0.00000 + 73 9D-2 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Cl 1S 1.99999 0.99999 0.99999 0.00000 + 2 2S 1.90223 0.95112 0.95112 0.00000 + 3 3S 1.14113 0.57057 0.57057 0.00000 + 4 4S 0.19226 0.09613 0.09613 0.00000 + 5 5S 0.68474 0.34237 0.34237 0.00000 + 6 6S 0.01576 0.00788 0.00788 0.00000 + 7 7PX 1.96240 0.98120 0.98120 0.00000 + 8 7PY 1.96240 0.98120 0.98120 0.00000 + 9 7PZ 1.95484 0.97742 0.97742 0.00000 + 10 8PX 1.04098 0.52049 0.52049 0.00000 + 11 8PY 1.04098 0.52049 0.52049 0.00000 + 12 8PZ 0.75266 0.37633 0.37633 0.00000 + 13 9PX 0.39203 0.19601 0.19601 0.00000 + 14 9PY 0.39203 0.19601 0.19601 0.00000 + 15 9PZ 0.29162 0.14581 0.14581 0.00000 + 16 10PX 0.54992 0.27496 0.27496 0.00000 + 17 10PY 0.54992 0.27496 0.27496 0.00000 + 18 10PZ 0.29733 0.14866 0.14866 0.00000 + 19 11PX 0.01456 0.00728 0.00728 0.00000 + 20 11PY 0.01456 0.00728 0.00728 0.00000 + 21 11PZ -0.00002 -0.00001 -0.00001 0.00000 + 22 12D 0 0.01272 0.00636 0.00636 0.00000 + 23 12D+1 0.00023 0.00011 0.00011 0.00000 + 24 12D-1 0.00023 0.00011 0.00011 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 0.02259 0.01129 0.01129 0.00000 + 28 13D+1 0.00038 0.00019 0.00019 0.00000 + 29 13D-1 0.00038 0.00019 0.00019 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00368 0.00184 0.00184 0.00000 + 33 14D+1 0.00016 0.00008 0.00008 0.00000 + 34 14D-1 0.00016 0.00008 0.00008 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00304 0.00152 0.00152 0.00000 + 38 15F+1 0.00015 0.00008 0.00008 0.00000 + 39 15F-1 0.00015 0.00008 0.00008 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 0.00039 0.00020 0.00020 0.00000 + 45 16F+1 0.00009 0.00005 0.00005 0.00000 + 46 16F-1 0.00009 0.00005 0.00005 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 + 51 2 H 1S 0.22111 0.11055 0.11055 0.00000 + 52 2S 0.43800 0.21900 0.21900 0.00000 + 53 3S 0.03676 0.01838 0.01838 0.00000 + 54 4S 0.00044 0.00022 0.00022 0.00000 + 55 5PX 0.00158 0.00079 0.00079 0.00000 + 56 5PY 0.00158 0.00079 0.00079 0.00000 + 57 5PZ 0.00777 0.00388 0.00388 0.00000 + 58 6PX 0.01781 0.00890 0.00890 0.00000 + 59 6PY 0.01781 0.00890 0.00890 0.00000 + 60 6PZ 0.01710 0.00855 0.00855 0.00000 + 61 7PX 0.01251 0.00625 0.00625 0.00000 + 62 7PY 0.01251 0.00625 0.00625 0.00000 + 63 7PZ -0.00023 -0.00011 -0.00011 0.00000 + 64 8D 0 0.00129 0.00064 0.00064 0.00000 + 65 8D+1 0.00102 0.00051 0.00051 0.00000 + 66 8D-1 0.00102 0.00051 0.00051 0.00000 + 67 8D+2 0.00000 0.00000 0.00000 0.00000 + 68 8D-2 0.00000 0.00000 0.00000 0.00000 + 69 9D 0 0.00280 0.00140 0.00140 0.00000 + 70 9D+1 0.00618 0.00309 0.00309 0.00000 + 71 9D-1 0.00618 0.00309 0.00309 0.00000 + 72 9D+2 0.00000 0.00000 0.00000 0.00000 + 73 9D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Cl 16.810675 0.386108 + 2 H 0.386108 0.417108 + Atomic-Atomic Spin Densities. + 1 2 + 1 Cl 0.000000 0.000000 + 2 H 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Cl -0.196784 0.000000 + 2 H 0.196784 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Cl 0.000000 0.000000 + Electronic spatial extent (au): = 34.2276 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.2094 Tot= 1.2094 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -14.1012 YY= -14.1012 ZZ= -10.3598 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -1.2472 YY= -1.2472 ZZ= 2.4943 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -2.6819 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.0960 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.0960 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -16.5842 YYYY= -16.5842 ZZZZ= -13.6850 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -5.5281 XXZZ= -5.8752 YYZZ= -5.8752 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 7.008023744446D+00 E-N=-1.109807287643D+03 KE= 4.600649717616D+02 + Symmetry A1 KE= 3.685764346744D+02 + Symmetry A2 KE= 9.351417774152D-51 + Symmetry B1 KE= 4.574426854360D+01 + Symmetry B2 KE= 4.574426854360D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -104.851002 137.134599 + 2 O -10.575631 21.788423 + 3 O -8.042723 20.615810 + 4 O -8.040617 20.656707 + 5 O -8.040617 20.656707 + 6 O -1.115977 2.808429 + 7 O -0.623714 1.940956 + 8 O -0.477026 2.215427 + 9 O -0.477026 2.215427 + 10 V 0.029364 0.119905 + 11 V 0.105852 0.181942 + 12 V 0.115505 0.235867 + 13 V 0.115505 0.235867 + 14 V 0.144284 0.732711 + 15 V 0.192149 0.488165 + 16 V 0.239359 0.350631 + 17 V 0.239359 0.350631 + 18 V 0.347328 0.778262 + 19 V 0.349777 0.527207 + 20 V 0.349777 0.527207 + 21 V 0.430268 0.823163 + 22 V 0.436233 0.656715 + 23 V 0.436233 0.656715 + 24 V 0.622032 1.212240 + 25 V 0.629980 1.537697 + 26 V 0.629980 1.537697 + 27 V 0.667611 1.573200 + 28 V 0.854457 1.185329 + 29 V 0.854457 1.185329 + 30 V 0.860788 1.039153 + 31 V 0.860788 1.039153 + 32 V 0.918587 1.380297 + 33 V 0.934672 1.603265 + 34 V 0.934672 1.603265 + 35 V 0.967873 1.449940 + 36 V 0.967873 1.449940 + 37 V 1.087972 2.043324 + 38 V 1.188804 1.307649 + 39 V 1.188804 1.307649 + 40 V 1.292694 1.560143 + 41 V 1.292694 1.560143 + 42 V 1.301141 1.999556 + 43 V 1.373517 1.504738 + 44 V 1.373517 1.504738 + 45 V 1.756494 2.354218 + 46 V 1.756494 2.354218 + 47 V 1.771468 3.512509 + 48 V 1.856114 3.473302 + 49 V 2.504839 4.573670 + 50 V 2.514730 4.343399 + 51 V 2.514730 4.343399 + 52 V 2.560640 5.152465 + 53 V 2.560640 5.152465 + 54 V 2.833981 7.405172 + 55 V 2.833981 7.405172 + 56 V 2.912811 4.334666 + 57 V 3.025096 4.261579 + 58 V 3.025096 4.261579 + 59 V 3.056557 3.911331 + 60 V 3.056557 3.911331 + 61 V 3.062687 3.893304 + 62 V 3.062687 3.893304 + 63 V 3.296161 4.566501 + 64 V 3.616421 8.981672 + 65 V 3.905522 4.302478 + 66 V 3.905522 4.302478 + 67 V 4.384795 4.937228 + 68 V 4.384795 4.937228 + 69 V 4.482302 5.176964 + 70 V 4.482302 5.176964 + 71 V 4.746951 5.962999 + 72 V 5.121319 7.914309 + 73 V 7.463458 15.050414 + Total kinetic energy from orbitals= 4.600649717616D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Cl(35) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 07:35:00 2019, MaxMem= 13421772800 cpu: 5.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\Cl1H1\LOOS\05-Apr-201 + 9\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\Cl\H,1,1.28367 + 324\\Version=ES64L-G09RevD.01\State=1-SG\HF=-460.1074656\MP2=-460.3150 + 819\MP3=-460.3354246\PUHF=-460.1074656\PMP2-0=-460.3150819\MP4SDQ=-460 + .3350373\CCSD=-460.3346954\CCSD(T)=-460.3432275\RMSD=5.542e-09\PG=C*V + [C*(H1Cl1)]\\@ + + + A SOLDIER'S LIFE IS A LIFE OF HONOR, BUT A DOG WOULD NOT LEAD IT. + -- PRINCE RUPERT, FOUNDER OF THE HUDSON'S BAY COMPANY + Job cpu time: 0 days 1 hours 7 minutes 9.3 seconds. + File lengths (MBytes): RWF= 110 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 07:35:00 2019. diff --git a/G09/Large_core/Molecules/avtz/HF.out b/G09/Large_core/Molecules/avtz/HF.out new file mode 100644 index 0000000..46d8d8a --- /dev/null +++ b/G09/Large_core/Molecules/avtz/HF.out @@ -0,0 +1,3442 @@ + Entering Gaussian System, Link 0=g09 + Input=HF.inp + Output=HF.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-128318.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 128319. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 07:35:00 2019, MaxMem= 13421772800 cpu: 1.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + F + H 1 R + Variables: + R 0.91946 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 19 1 + AtmWgt= 18.9984033 1.0078250 + NucSpn= 1 1 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 2.6288670 2.7928460 + AtZNuc= 9.0000000 1.0000000 + Leave Link 101 at Fri Apr 5 07:35:00 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 0.919458 + --------------------------------------------------------------------- + Stoichiometry FH + Framework group C*V[C*(HF)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 9 0 0.000000 0.000000 0.091946 + 2 1 0 0.000000 0.000000 -0.827512 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 624.6208053 624.6208053 + Leave Link 202 at Fri Apr 5 07:35:00 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 41 were deleted. + AO basis set (Overlap normalization): + Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.173752367841 + 0.1950000000D+05 0.5190024441D-03 + 0.2923000000D+04 0.4015781354D-02 + 0.6645000000D+03 0.2067746110D-01 + 0.1875000000D+03 0.8086901703D-01 + 0.6062000000D+02 0.2358075463D+00 + 0.2142000000D+02 0.4425823060D+00 + 0.7950000000D+01 0.3569628672D+00 + Atom F1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.173752367841 + 0.6645000000D+03 -0.3735980873D-04 + 0.1875000000D+03 -0.1277472297D-02 + 0.6062000000D+02 -0.1082201399D-01 + 0.2142000000D+02 -0.7004820894D-01 + 0.7950000000D+01 -0.1697466078D+00 + 0.8815000000D+00 0.1073026608D+01 + Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.173752367841 + 0.2257000000D+01 0.1000000000D+01 + Atom F1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.173752367841 + 0.3041000000D+00 0.1000000000D+01 + Atom F1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.173752367841 + 0.9158000000D-01 0.1000000000D+01 + Atom F1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.173752367841 + 0.4388000000D+02 0.4190462069D-01 + 0.9926000000D+01 0.2626978417D+00 + 0.2930000000D+01 0.7977593735D+00 + Atom F1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.173752367841 + 0.9132000000D+00 0.1000000000D+01 + Atom F1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.173752367841 + 0.2672000000D+00 0.1000000000D+01 + Atom F1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.173752367841 + 0.7361000000D-01 0.1000000000D+01 + Atom F1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.173752367841 + 0.3107000000D+01 0.1000000000D+01 + Atom F1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.173752367841 + 0.8550000000D+00 0.1000000000D+01 + Atom F1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.173752367841 + 0.2920000000D+00 0.1000000000D+01 + Atom F1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.173752367841 + 0.1917000000D+01 0.1000000000D+01 + Atom F1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.173752367841 + 0.7240000000D+00 0.1000000000D+01 + Atom H2 Shell 15 S 3 bf 47 - 47 0.000000000000 0.000000000000 -1.563771310569 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H2 Shell 16 S 1 bf 48 - 48 0.000000000000 0.000000000000 -1.563771310569 + 0.3258000000D+00 0.1000000000D+01 + Atom H2 Shell 17 S 1 bf 49 - 49 0.000000000000 0.000000000000 -1.563771310569 + 0.1027000000D+00 0.1000000000D+01 + Atom H2 Shell 18 S 1 bf 50 - 50 0.000000000000 0.000000000000 -1.563771310569 + 0.2526000000D-01 0.1000000000D+01 + Atom H2 Shell 19 P 1 bf 51 - 53 0.000000000000 0.000000000000 -1.563771310569 + 0.1407000000D+01 0.1000000000D+01 + Atom H2 Shell 20 P 1 bf 54 - 56 0.000000000000 0.000000000000 -1.563771310569 + 0.3880000000D+00 0.1000000000D+01 + Atom H2 Shell 21 P 1 bf 57 - 59 0.000000000000 0.000000000000 -1.563771310569 + 0.1020000000D+00 0.1000000000D+01 + Atom H2 Shell 22 D 1 bf 60 - 64 0.000000000000 0.000000000000 -1.563771310569 + 0.1057000000D+01 0.1000000000D+01 + Atom H2 Shell 23 D 1 bf 65 - 69 0.000000000000 0.000000000000 -1.563771310569 + 0.2470000000D+00 0.1000000000D+01 + There are 37 symmetry adapted cartesian basis functions of A1 symmetry. + There are 7 symmetry adapted cartesian basis functions of A2 symmetry. + There are 18 symmetry adapted cartesian basis functions of B1 symmetry. + There are 18 symmetry adapted cartesian basis functions of B2 symmetry. + There are 30 symmetry adapted basis functions of A1 symmetry. + There are 7 symmetry adapted basis functions of A2 symmetry. + There are 16 symmetry adapted basis functions of B1 symmetry. + There are 16 symmetry adapted basis functions of B2 symmetry. + 69 basis functions, 99 primitive gaussians, 80 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 5.1797855257 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 07:35:00 2019, MaxMem= 13421772800 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 69 RedAO= T EigKep= 7.27D-04 NBF= 30 7 16 16 + NBsUse= 69 1.00D-06 EigRej= -1.00D+00 NBFU= 30 7 16 16 + Leave Link 302 at Fri Apr 5 07:35:01 2019, MaxMem= 13421772800 cpu: 4.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 07:35:01 2019, MaxMem= 13421772800 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.53D-02 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -100.058801092615 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) + (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (PI) (PI) + (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) + (DLTA) (DLTA) (PI) (PI) (PHI) (PHI) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) + (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PHI) (PHI) + (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) + (PI) (SG) (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Fri Apr 5 07:35:01 2019, MaxMem= 13421772800 cpu: 4.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=4925458. + IVT= 40327 IEndB= 40327 NGot= 13421772800 MDV= 13420219505 + LenX= 13420219505 LenY= 13420212664 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2415 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -100.029878129952 + DIIS: error= 3.96D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -100.029878129952 IErMin= 1 ErrMin= 3.96D-02 + ErrMax= 3.96D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-01 BMatP= 1.27D-01 + IDIUse=3 WtCom= 6.04D-01 WtEn= 3.96D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.648 Goal= None Shift= 0.000 + GapD= 0.648 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=1.52D-03 MaxDP=3.00D-02 OVMax= 6.72D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -100.051667941174 Delta-E= -0.021789811222 Rises=F Damp=F + DIIS: error= 1.86D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -100.051667941174 IErMin= 2 ErrMin= 1.86D-02 + ErrMax= 1.86D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-02 BMatP= 1.27D-01 + IDIUse=3 WtCom= 8.14D-01 WtEn= 1.86D-01 + Coeff-Com: 0.210D+00 0.790D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.171D+00 0.829D+00 + Gap= 0.712 Goal= None Shift= 0.000 + RMSDP=9.78D-04 MaxDP=2.07D-02 DE=-2.18D-02 OVMax= 3.16D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -100.059708581494 Delta-E= -0.008040640320 Rises=F Damp=F + DIIS: error= 6.58D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -100.059708581494 IErMin= 3 ErrMin= 6.58D-03 + ErrMax= 6.58D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-03 BMatP= 1.92D-02 + IDIUse=3 WtCom= 9.34D-01 WtEn= 6.58D-02 + Coeff-Com: -0.251D-01 0.248D+00 0.777D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.235D-01 0.232D+00 0.792D+00 + Gap= 0.679 Goal= None Shift= 0.000 + RMSDP=2.80D-04 MaxDP=5.46D-03 DE=-8.04D-03 OVMax= 1.06D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -100.060941505021 Delta-E= -0.001232923528 Rises=F Damp=F + DIIS: error= 4.01D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -100.060941505021 IErMin= 4 ErrMin= 4.01D-04 + ErrMax= 4.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-06 BMatP= 2.56D-03 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.01D-03 + Coeff-Com: 0.503D-02-0.773D-01-0.188D+00 0.126D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.501D-02-0.770D-01-0.187D+00 0.126D+01 + Gap= 0.680 Goal= None Shift= 0.000 + RMSDP=4.55D-05 MaxDP=8.86D-04 DE=-1.23D-03 OVMax= 1.70D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -100.060954887785 Delta-E= -0.000013382763 Rises=F Damp=F + DIIS: error= 1.28D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -100.060954887785 IErMin= 5 ErrMin= 1.28D-04 + ErrMax= 1.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-07 BMatP= 9.08D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03 + Coeff-Com: 0.793D-03-0.410D-02-0.137D-01-0.190D+00 0.121D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.792D-03-0.410D-02-0.137D-01-0.190D+00 0.121D+01 + Gap= 0.681 Goal= None Shift= 0.000 + RMSDP=1.28D-05 MaxDP=2.27D-04 DE=-1.34D-05 OVMax= 5.42D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -100.060955834283 Delta-E= -0.000000946499 Rises=F Damp=F + DIIS: error= 2.71D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -100.060955834283 IErMin= 6 ErrMin= 2.71D-05 + ErrMax= 2.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-08 BMatP= 4.62D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.300D-03 0.347D-02 0.914D-02-0.153D-01-0.258D+00 0.126D+01 + Coeff: -0.300D-03 0.347D-02 0.914D-02-0.153D-01-0.258D+00 0.126D+01 + Gap= 0.681 Goal= None Shift= 0.000 + RMSDP=3.00D-06 MaxDP=5.55D-05 DE=-9.46D-07 OVMax= 1.18D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -100.060955867084 Delta-E= -0.000000032801 Rises=F Damp=F + DIIS: error= 3.41D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -100.060955867084 IErMin= 7 ErrMin= 3.41D-06 + ErrMax= 3.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-10 BMatP= 1.48D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.119D-04-0.340D-03-0.992D-03 0.110D-01-0.172D-01-0.993D-01 + Coeff-Com: 0.111D+01 + Coeff: 0.119D-04-0.340D-03-0.992D-03 0.110D-01-0.172D-01-0.993D-01 + Coeff: 0.111D+01 + Gap= 0.681 Goal= None Shift= 0.000 + RMSDP=2.65D-07 MaxDP=3.54D-06 DE=-3.28D-08 OVMax= 1.01D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -100.060955867392 Delta-E= -0.000000000308 Rises=F Damp=F + DIIS: error= 3.08D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -100.060955867392 IErMin= 8 ErrMin= 3.08D-07 + ErrMax= 3.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-12 BMatP= 3.36D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.200D-05 0.190D-04 0.107D-03-0.203D-02 0.559D-02 0.120D-01 + Coeff-Com: -0.304D+00 0.129D+01 + Coeff: 0.200D-05 0.190D-04 0.107D-03-0.203D-02 0.559D-02 0.120D-01 + Coeff: -0.304D+00 0.129D+01 + Gap= 0.681 Goal= None Shift= 0.000 + RMSDP=4.25D-08 MaxDP=8.25D-07 DE=-3.08D-10 OVMax= 1.89D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -100.060955867401 Delta-E= -0.000000000009 Rises=F Damp=F + DIIS: error= 2.36D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -100.060955867401 IErMin= 9 ErrMin= 2.36D-08 + ErrMax= 2.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-14 BMatP= 5.35D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.404D-06 0.318D-06-0.790D-05 0.210D-03-0.656D-03-0.764D-03 + Coeff-Com: 0.339D-01-0.194D+00 0.116D+01 + Coeff: -0.404D-06 0.318D-06-0.790D-05 0.210D-03-0.656D-03-0.764D-03 + Coeff: 0.339D-01-0.194D+00 0.116D+01 + Gap= 0.681 Goal= None Shift= 0.000 + RMSDP=4.70D-09 MaxDP=9.07D-08 DE=-8.78D-12 OVMax= 1.70D-07 + + SCF Done: E(ROHF) = -100.060955867 A.U. after 9 cycles + NFock= 9 Conv=0.47D-08 -V/T= 2.0009 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 9.996640989123D+01 PE=-2.505084265399D+02 EE= 4.530127525551D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 07:35:02 2019, MaxMem= 13421772800 cpu: 13.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.53D-02 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 9.78D-05 + Largest core mixing into a valence orbital is 1.66D-05 + Largest valence mixing into a core orbital is 9.78D-05 + Largest core mixing into a valence orbital is 1.66D-05 + Range of M.O.s used for correlation: 2 69 + NBasis= 69 NAE= 5 NBE= 5 NFC= 1 NFV= 0 + NROrb= 68 NOA= 4 NOB= 4 NVA= 64 NVB= 64 + + **** Warning!!: The largest alpha MO coefficient is 0.18685387D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.18685387D+02 + + Singles contribution to E2= -0.2106737367D-15 + Leave Link 801 at Fri Apr 5 07:35:02 2019, MaxMem= 13421772800 cpu: 7.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 4 LenV= 13421463052 + LASXX= 152996 LTotXX= 152996 LenRXX= 152996 + LTotAB= 162102 MaxLAS= 881280 LenRXY= 881280 + NonZer= 931872 LenScr= 1966080 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 3000356 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 4 LenV= 13421463052 + LASXX= 152996 LTotXX= 152996 LenRXX= 881280 + LTotAB= 143444 MaxLAS= 881280 LenRXY= 143444 + NonZer= 931872 LenScr= 1966080 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2990804 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.6945243695D-02 E2= -0.3562580093D-01 + alpha-beta T2 = 0.3813422419D-01 E2= -0.2086769780D+00 + beta-beta T2 = 0.6945243695D-02 E2= -0.3562580093D-01 + ANorm= 0.1025682559D+01 + E2 = -0.2799285799D+00 EUMP2 = -0.10034088444729D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.10006095587D+03 E(PMP2)= -0.10034088445D+03 + Leave Link 804 at Fri Apr 5 07:35:03 2019, MaxMem= 13421772800 cpu: 17.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=4865973. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2415 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + MP4(R+Q)= 0.18747991D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.1488396D-02 conv= 1.00D-05. + RLE energy= -0.2769034053 + E3= 0.11834256D-02 EROMP3= -0.10033970102D+03 + E4(SDQ)= -0.31066250D-02 ROMP4(SDQ)= -0.10034280765D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.27687036 E(Corr)= -100.33782622 + NORM(A)= 0.10249824D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.5158396D-01 conv= 1.00D-05. + RLE energy= -0.2766720051 + DE(Corr)= -0.27556145 E(CORR)= -100.33651731 Delta= 1.31D-03 + NORM(A)= 0.10247960D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.2377729D-01 conv= 1.00D-05. + RLE energy= -0.2787727291 + DE(Corr)= -0.27648664 E(CORR)= -100.33744251 Delta=-9.25D-04 + NORM(A)= 0.10253904D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 7.9435909D-02 conv= 1.00D-05. + RLE energy= -0.2823391296 + DE(Corr)= -0.27815836 E(CORR)= -100.33911422 Delta=-1.67D-03 + NORM(A)= 0.10278295D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 5.0512437D-02 conv= 1.00D-05. + RLE energy= -0.2810676608 + DE(Corr)= -0.28286851 E(CORR)= -100.34382438 Delta=-4.71D-03 + NORM(A)= 0.10267679D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.2096543D-03 conv= 1.00D-05. + RLE energy= -0.2810873089 + DE(Corr)= -0.28101611 E(CORR)= -100.34197198 Delta= 1.85D-03 + NORM(A)= 0.10268105D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.0863387D-04 conv= 1.00D-05. + RLE energy= -0.2810872474 + DE(Corr)= -0.28108787 E(CORR)= -100.34204374 Delta=-7.18D-05 + NORM(A)= 0.10268123D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 7.4958357D-05 conv= 1.00D-05. + RLE energy= -0.2810875276 + DE(Corr)= -0.28108778 E(CORR)= -100.34204365 Delta= 8.46D-08 + NORM(A)= 0.10268127D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.2670407D-05 conv= 1.00D-05. + RLE energy= -0.2810874551 + DE(Corr)= -0.28108733 E(CORR)= -100.34204319 Delta= 4.58D-07 + NORM(A)= 0.10268129D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 8.6557661D-06 conv= 1.00D-05. + RLE energy= -0.2810873591 + DE(Corr)= -0.28108747 E(CORR)= -100.34204334 Delta=-1.47D-07 + NORM(A)= 0.10268129D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.1956915D-06 conv= 1.00D-05. + RLE energy= -0.2810874087 + DE(Corr)= -0.28108740 E(CORR)= -100.34204327 Delta= 7.09D-08 + NORM(A)= 0.10268129D+01 + CI/CC converged in 11 iterations to DelEn= 7.09D-08 Conv= 1.00D-07 ErrA1= 2.20D-06 Conv= 1.00D-05 + Largest amplitude= 3.27D-02 + Time for triples= 3592.85 seconds. + T4(CCSD)= -0.79446548D-02 + T5(CCSD)= 0.41374240D-03 + CCSD(T)= -0.10034957418D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 07:37:49 2019, MaxMem= 13421772800 cpu: 3842.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) + (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) + (DLTA) (DLTA) (PI) (PI) (PHI) (PHI) (DLTA) (DLTA) + (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (PI) + (PI) (SG) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) + (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) + (SG) (SG) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -26.29948 -1.60195 -0.76772 -0.65029 -0.65029 + Alpha virt. eigenvalues -- 0.03049 0.13876 0.20129 0.20129 0.20796 + Alpha virt. eigenvalues -- 0.28545 0.28545 0.31063 0.42711 0.71009 + Alpha virt. eigenvalues -- 0.75987 0.75987 0.82667 0.82667 0.94895 + Alpha virt. eigenvalues -- 1.04191 1.04191 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5PZ 0.01507 0.00753 0.00753 0.00000 + 54 6PX 0.01877 0.00939 0.00939 0.00000 + 55 6PY 0.01877 0.00939 0.00939 0.00000 + 56 6PZ 0.00035 0.00017 0.00017 0.00000 + 57 7PX 0.00585 0.00293 0.00293 0.00000 + 58 7PY 0.00585 0.00293 0.00293 0.00000 + 59 7PZ -0.00961 -0.00481 -0.00481 0.00000 + 60 8D 0 0.00232 0.00116 0.00116 0.00000 + 61 8D+1 0.00351 0.00176 0.00176 0.00000 + 62 8D-1 0.00351 0.00176 0.00176 0.00000 + 63 8D+2 0.00000 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 -0.00603 -0.00302 -0.00302 0.00000 + 66 9D+1 0.00097 0.00048 0.00048 0.00000 + 67 9D-1 0.00097 0.00048 0.00048 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 F 9.201691 0.174796 + 2 H 0.174796 0.448718 + Atomic-Atomic Spin Densities. + 1 2 + 1 F 0.000000 0.000000 + 2 H 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 F -0.376487 0.000000 + 2 H 0.376487 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 F 0.000000 0.000000 + Electronic spatial extent (au): = 13.8173 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.9302 Tot= 1.9302 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -5.6995 YY= -5.6995 ZZ= -3.5312 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.7228 YY= -0.7228 ZZ= 1.4455 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -1.9678 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.1423 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.1423 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -3.7845 YYYY= -3.7845 ZZZZ= -3.2144 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -1.2615 XXZZ= -1.4262 YYZZ= -1.4262 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 5.179785525706D+00 E-N=-2.505084262372D+02 KE= 9.996640989123D+01 + Symmetry A1 KE= 8.743795477564D+01 + Symmetry A2 KE=-2.179927013999D-52 + Symmetry B1 KE= 6.264227557795D+00 + Symmetry B2 KE= 6.264227557795D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -26.299478 37.237938 + 2 O -1.601947 3.758564 + 3 O -0.767725 2.722475 + 4 O -0.650291 3.132114 + 5 O -0.650291 3.132114 + 6 V 0.030495 0.110970 + 7 V 0.138765 0.349326 + 8 V 0.201289 0.366913 + 9 V 0.201289 0.366913 + 10 V 0.207957 0.436173 + 11 V 0.285453 0.337077 + 12 V 0.285453 0.337077 + 13 V 0.310629 0.460528 + 14 V 0.427107 1.077427 + 15 V 0.710089 1.279205 + 16 V 0.759869 0.840127 + 17 V 0.759869 0.840127 + 18 V 0.826671 0.947605 + 19 V 0.826671 0.947605 + 20 V 0.948948 1.230802 + 21 V 1.041906 1.159447 + 22 V 1.041906 1.159447 + 23 V 1.069528 1.693237 + 24 V 1.085527 1.149895 + 25 V 1.085527 1.149895 + 26 V 1.145256 2.551328 + 27 V 1.145256 2.551328 + 28 V 1.149080 2.065952 + 29 V 1.667476 1.826341 + 30 V 1.667476 1.826341 + 31 V 1.983078 3.405103 + 32 V 2.390373 3.633844 + 33 V 2.731557 4.285924 + 34 V 2.808093 3.478860 + 35 V 2.808093 3.478860 + 36 V 2.904093 3.713677 + 37 V 2.904093 3.713677 + 38 V 2.934358 3.089717 + 39 V 2.934358 3.089717 + 40 V 3.159140 3.477046 + 41 V 3.159140 3.477046 + 42 V 3.161362 4.019788 + 43 V 3.624166 3.891242 + 44 V 3.624166 3.891242 + 45 V 4.088774 4.866962 + 46 V 4.163430 4.497324 + 47 V 4.163430 4.497324 + 48 V 4.302515 4.829933 + 49 V 4.302515 4.829933 + 50 V 4.768273 8.739785 + 51 V 4.768273 8.739785 + 52 V 5.063032 8.556582 + 53 V 5.652861 7.098535 + 54 V 6.071611 9.638570 + 55 V 6.071611 9.638570 + 56 V 7.538917 12.499894 + 57 V 8.829679 10.147541 + 58 V 8.829679 10.147541 + 59 V 8.918853 10.338325 + 60 V 8.918853 10.338325 + 61 V 9.237061 10.866713 + 62 V 9.237061 10.866713 + 63 V 9.343187 13.166119 + 64 V 9.358903 12.817548 + 65 V 9.358903 12.817548 + 66 V 9.548767 12.854590 + 67 V 9.548767 12.854590 + 68 V 9.880069 13.857735 + 69 V 14.600284 39.254013 + Total kinetic energy from orbitals= 9.996640989123D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 F(19) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 07:37:50 2019, MaxMem= 13421772800 cpu: 5.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\F1H1\LOOS\05-Apr-2019 + \0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\F\H,1,0.9194579 + 3\\Version=ES64L-G09RevD.01\State=1-SG\HF=-100.0609559\MP2=-100.340884 + 4\MP3=-100.339701\PUHF=-100.0609559\PMP2-0=-100.3408844\MP4SDQ=-100.34 + 28076\CCSD=-100.3420433\CCSD(T)=-100.3495742\RMSD=4.695e-09\PG=C*V [C* + (H1F1)]\\@ + + + In the race for quality, there is no finish line. + -- David T. Kearns + Job cpu time: 0 days 1 hours 5 minutes 5.2 seconds. + File lengths (MBytes): RWF= 107 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 07:37:50 2019. diff --git a/G09/Large_core/Molecules/avtz/HOCl.out b/G09/Large_core/Molecules/avtz/HOCl.out new file mode 100644 index 0000000..431a955 --- /dev/null +++ b/G09/Large_core/Molecules/avtz/HOCl.out @@ -0,0 +1,8576 @@ + Entering Gaussian System, Link 0=g09 + Input=HOCl.inp + Output=HOCl.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-128626.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 128627. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 07:37:50 2019, MaxMem= 13421772800 cpu: 1.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + O + H 1 OH + Cl 1 OCl 2 HOCl + Variables: + OH 0.96805 + OCl 1.70746 + HOCl 102.46612 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 16 1 35 + AtmWgt= 15.9949146 1.0078250 34.9688527 + NucSpn= 0 1 3 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 -8.1650000 + NMagM= 0.0000000 2.7928460 0.8218740 + AtZNuc= 8.0000000 1.0000000 17.0000000 + Leave Link 101 at Fri Apr 5 07:37:50 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 0.968046 + 3 17 0 1.667202 0.000000 -0.368576 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 O 0.000000 + 2 H 0.968046 0.000000 + 3 Cl 1.707457 2.136849 0.000000 + Stoichiometry ClHO + Framework group CS[SG(ClHO)] + Deg. of freedom 3 + Full point group CS NOp 2 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.036355 1.108377 0.000000 + 2 1 0 -0.908869 1.317342 0.000000 + 3 17 0 0.036355 -0.599080 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 606.9511164 14.8946179 14.5378580 + Leave Link 202 at Fri Apr 5 07:37:50 2019, MaxMem= 13421772800 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 16 primitive shells out of 105 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.068700529445 2.094529639633 0.000000000000 + 0.1533000000D+05 0.5198089434D-03 + 0.2299000000D+04 0.4020256215D-02 + 0.5224000000D+03 0.2071282673D-01 + 0.1473000000D+03 0.8101055358D-01 + 0.4755000000D+02 0.2359629851D+00 + 0.1676000000D+02 0.4426534455D+00 + 0.6207000000D+01 0.3570644227D+00 + Atom O1 Shell 2 S 6 bf 2 - 2 0.068700529445 2.094529639633 0.000000000000 + 0.5224000000D+03 -0.4421150084D-04 + 0.1473000000D+03 -0.1225910413D-02 + 0.4755000000D+02 -0.1055177248D-01 + 0.1676000000D+02 -0.6744526326D-01 + 0.6207000000D+01 -0.1711986073D+00 + 0.6882000000D+00 0.1073298561D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.068700529445 2.094529639633 0.000000000000 + 0.1752000000D+01 0.1000000000D+01 + Atom O1 Shell 4 S 1 bf 4 - 4 0.068700529445 2.094529639633 0.000000000000 + 0.2384000000D+00 0.1000000000D+01 + Atom O1 Shell 5 S 1 bf 5 - 5 0.068700529445 2.094529639633 0.000000000000 + 0.7376000000D-01 0.1000000000D+01 + Atom O1 Shell 6 P 3 bf 6 - 8 0.068700529445 2.094529639633 0.000000000000 + 0.3446000000D+02 0.4116348957D-01 + 0.7749000000D+01 0.2577628359D+00 + 0.2280000000D+01 0.8024192744D+00 + Atom O1 Shell 7 P 1 bf 9 - 11 0.068700529445 2.094529639633 0.000000000000 + 0.7156000000D+00 0.1000000000D+01 + Atom O1 Shell 8 P 1 bf 12 - 14 0.068700529445 2.094529639633 0.000000000000 + 0.2140000000D+00 0.1000000000D+01 + Atom O1 Shell 9 P 1 bf 15 - 17 0.068700529445 2.094529639633 0.000000000000 + 0.5974000000D-01 0.1000000000D+01 + Atom O1 Shell 10 D 1 bf 18 - 22 0.068700529445 2.094529639633 0.000000000000 + 0.2314000000D+01 0.1000000000D+01 + Atom O1 Shell 11 D 1 bf 23 - 27 0.068700529445 2.094529639633 0.000000000000 + 0.6450000000D+00 0.1000000000D+01 + Atom O1 Shell 12 D 1 bf 28 - 32 0.068700529445 2.094529639633 0.000000000000 + 0.2140000000D+00 0.1000000000D+01 + Atom O1 Shell 13 F 1 bf 33 - 39 0.068700529445 2.094529639633 0.000000000000 + 0.1428000000D+01 0.1000000000D+01 + Atom O1 Shell 14 F 1 bf 40 - 46 0.068700529445 2.094529639633 0.000000000000 + 0.5000000000D+00 0.1000000000D+01 + Atom H2 Shell 15 S 3 bf 47 - 47 -1.717513236135 2.489415791853 0.000000000000 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H2 Shell 16 S 1 bf 48 - 48 -1.717513236135 2.489415791853 0.000000000000 + 0.3258000000D+00 0.1000000000D+01 + Atom H2 Shell 17 S 1 bf 49 - 49 -1.717513236135 2.489415791853 0.000000000000 + 0.1027000000D+00 0.1000000000D+01 + Atom H2 Shell 18 S 1 bf 50 - 50 -1.717513236135 2.489415791853 0.000000000000 + 0.2526000000D-01 0.1000000000D+01 + Atom H2 Shell 19 P 1 bf 51 - 53 -1.717513236135 2.489415791853 0.000000000000 + 0.1407000000D+01 0.1000000000D+01 + Atom H2 Shell 20 P 1 bf 54 - 56 -1.717513236135 2.489415791853 0.000000000000 + 0.3880000000D+00 0.1000000000D+01 + Atom H2 Shell 21 P 1 bf 57 - 59 -1.717513236135 2.489415791853 0.000000000000 + 0.1020000000D+00 0.1000000000D+01 + Atom H2 Shell 22 D 1 bf 60 - 64 -1.717513236135 2.489415791853 0.000000000000 + 0.1057000000D+01 0.1000000000D+01 + Atom H2 Shell 23 D 1 bf 65 - 69 -1.717513236135 2.489415791853 0.000000000000 + 0.2470000000D+00 0.1000000000D+01 + Atom Cl3 Shell 24 S 11 bf 70 - 70 0.068700529445 -1.132097229936 0.000000000000 + 0.4561000000D+06 0.4932294768D-04 + 0.6833000000D+05 0.3832079673D-03 + 0.1555000000D+05 0.2009478156D-02 + 0.4405000000D+04 0.8389501239D-02 + 0.1439000000D+04 0.2948439505D-01 + 0.5204000000D+03 0.8787599479D-01 + 0.2031000000D+03 0.2115897588D+00 + 0.8396000000D+02 0.3656115543D+00 + 0.3620000000D+02 0.3412463497D+00 + 0.1583000000D+02 0.1021625703D+00 + 0.6334000000D+01 0.2142499488D-02 + Atom Cl3 Shell 25 S 9 bf 71 - 71 0.068700529445 -1.132097229936 0.000000000000 + 0.4405000000D+04 -0.2217479249D-05 + 0.1439000000D+04 -0.1711897081D-03 + 0.5204000000D+03 -0.1279228461D-02 + 0.2031000000D+03 -0.9329562653D-02 + 0.8396000000D+02 -0.3989100624D-01 + 0.3620000000D+02 -0.1055360847D+00 + 0.1583000000D+02 0.9362024461D-02 + 0.6334000000D+01 0.5105111402D+00 + 0.2694000000D+01 0.5731507365D+00 + Atom Cl3 Shell 26 S 8 bf 72 - 72 0.068700529445 -1.132097229936 0.000000000000 + 0.1439000000D+04 0.4039492452D-05 + 0.2031000000D+03 0.2124817652D-03 + 0.8396000000D+02 0.8594844525D-03 + 0.3620000000D+02 0.4632481592D-02 + 0.1583000000D+02 0.4473434898D-03 + 0.6334000000D+01 -0.7384382448D-01 + 0.2694000000D+01 -0.3622719942D+00 + 0.4313000000D+00 0.1166203372D+01 + Atom Cl3 Shell 27 S 1 bf 73 - 73 0.068700529445 -1.132097229936 0.000000000000 + 0.9768000000D+00 0.1000000000D+01 + Atom Cl3 Shell 28 S 1 bf 74 - 74 0.068700529445 -1.132097229936 0.000000000000 + 0.1625000000D+00 0.1000000000D+01 + Atom Cl3 Shell 29 S 1 bf 75 - 75 0.068700529445 -1.132097229936 0.000000000000 + 0.5910000000D-01 0.1000000000D+01 + Atom Cl3 Shell 30 P 6 bf 76 - 78 0.068700529445 -1.132097229936 0.000000000000 + 0.6633000000D+03 0.2472064025D-02 + 0.1568000000D+03 0.1975502338D-01 + 0.4998000000D+02 0.9099173548D-01 + 0.1842000000D+02 0.2631878341D+00 + 0.7240000000D+01 0.4490780732D+00 + 0.2922000000D+01 0.3601830723D+00 + Atom Cl3 Shell 31 P 6 bf 79 - 81 0.068700529445 -1.132097229936 0.000000000000 + 0.1568000000D+03 0.3034278089D-04 + 0.4998000000D+02 -0.1224758259D-02 + 0.1842000000D+02 -0.6014297716D-02 + 0.7240000000D+01 -0.2764013227D-01 + 0.2922000000D+01 0.4351056122D-03 + 0.3818000000D+00 0.1003072725D+01 + Atom Cl3 Shell 32 P 1 bf 82 - 84 0.068700529445 -1.132097229936 0.000000000000 + 0.1022000000D+01 0.1000000000D+01 + Atom Cl3 Shell 33 P 1 bf 85 - 87 0.068700529445 -1.132097229936 0.000000000000 + 0.1301000000D+00 0.1000000000D+01 + Atom Cl3 Shell 34 P 1 bf 88 - 90 0.068700529445 -1.132097229936 0.000000000000 + 0.4190000000D-01 0.1000000000D+01 + Atom Cl3 Shell 35 D 1 bf 91 - 95 0.068700529445 -1.132097229936 0.000000000000 + 0.1046000000D+01 0.1000000000D+01 + Atom Cl3 Shell 36 D 1 bf 96 - 100 0.068700529445 -1.132097229936 0.000000000000 + 0.3440000000D+00 0.1000000000D+01 + Atom Cl3 Shell 37 D 1 bf 101 - 105 0.068700529445 -1.132097229936 0.000000000000 + 0.1350000000D+00 0.1000000000D+01 + Atom Cl3 Shell 38 F 1 bf 106 - 112 0.068700529445 -1.132097229936 0.000000000000 + 0.7060000000D+00 0.1000000000D+01 + Atom Cl3 Shell 39 F 1 bf 113 - 119 0.068700529445 -1.132097229936 0.000000000000 + 0.3120000000D+00 0.1000000000D+01 + There are 95 symmetry adapted cartesian basis functions of A' symmetry. + There are 44 symmetry adapted cartesian basis functions of A" symmetry. + There are 79 symmetry adapted basis functions of A' symmetry. + There are 40 symmetry adapted basis functions of A" symmetry. + 119 basis functions, 213 primitive gaussians, 139 cartesian basis functions + 13 alpha electrons 13 beta electrons + nuclear repulsion energy 50.7323796550 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 07:37:50 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 119 RedAO= T EigKep= 4.83D-04 NBF= 79 40 + NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 79 40 + Leave Link 302 at Fri Apr 5 07:37:50 2019, MaxMem= 13421772800 cpu: 4.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 07:37:50 2019, MaxMem= 13421772800 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.53D-02 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -534.526618427458 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') + (A") (A') (A") + Virtual (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') + (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") + (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") + (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') + (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') + (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') + (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") + (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') + (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") + (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") + (A") (A') (A') (A') (A') (A') + The electronic state of the initial guess is 1-A'. + Leave Link 401 at Fri Apr 5 07:37:51 2019, MaxMem= 13421772800 cpu: 5.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=38846546. + IVT= 80890 IEndB= 80890 NGot= 13421772800 MDV= 13395842944 + LenX= 13395842944 LenY= 13395823182 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7140 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -534.844212076579 + DIIS: error= 3.27D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -534.844212076579 IErMin= 1 ErrMin= 3.27D-02 + ErrMax= 3.27D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-01 BMatP= 2.81D-01 + IDIUse=3 WtCom= 6.73D-01 WtEn= 3.27D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.549 Goal= None Shift= 0.000 + GapD= 0.549 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=2.11D-03 MaxDP=7.06D-02 OVMax= 1.04D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -534.894905189173 Delta-E= -0.050693112595 Rises=F Damp=F + DIIS: error= 2.45D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -534.894905189173 IErMin= 2 ErrMin= 2.45D-02 + ErrMax= 2.45D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-02 BMatP= 2.81D-01 + IDIUse=3 WtCom= 7.55D-01 WtEn= 2.45D-01 + Coeff-Com: 0.198D+00 0.802D+00 + Coeff-En: 0.256D-01 0.974D+00 + Coeff: 0.156D+00 0.844D+00 + Gap= 0.544 Goal= None Shift= 0.000 + RMSDP=1.17D-03 MaxDP=3.85D-02 DE=-5.07D-02 OVMax= 7.34D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -534.914272180601 Delta-E= -0.019366991428 Rises=F Damp=F + DIIS: error= 9.85D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -534.914272180601 IErMin= 3 ErrMin= 9.85D-03 + ErrMax= 9.85D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-02 BMatP= 3.96D-02 + IDIUse=3 WtCom= 9.02D-01 WtEn= 9.85D-02 + Coeff-Com: -0.195D-01 0.327D+00 0.693D+00 + Coeff-En: 0.000D+00 0.123D+00 0.877D+00 + Coeff: -0.176D-01 0.307D+00 0.711D+00 + Gap= 0.480 Goal= None Shift= 0.000 + RMSDP=4.23D-04 MaxDP=1.23D-02 DE=-1.94D-02 OVMax= 3.01D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -534.921284942749 Delta-E= -0.007012762148 Rises=F Damp=F + DIIS: error= 1.33D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -534.921284942749 IErMin= 4 ErrMin= 1.33D-03 + ErrMax= 1.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.25D-05 BMatP= 1.04D-02 + IDIUse=3 WtCom= 9.87D-01 WtEn= 1.33D-02 + Coeff-Com: -0.377D-02-0.265D-01 0.264D-01 0.100D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.372D-02-0.261D-01 0.260D-01 0.100D+01 + Gap= 0.476 Goal= None Shift= 0.000 + RMSDP=4.69D-05 MaxDP=1.17D-03 DE=-7.01D-03 OVMax= 2.85D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -534.921370419100 Delta-E= -0.000085476351 Rises=F Damp=F + DIIS: error= 3.01D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -534.921370419100 IErMin= 5 ErrMin= 3.01D-04 + ErrMax= 3.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-06 BMatP= 8.25D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.01D-03 + Coeff-Com: 0.197D-02-0.260D-01-0.528D-01-0.422D-01 0.112D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.196D-02-0.259D-01-0.526D-01-0.421D-01 0.112D+01 + Gap= 0.475 Goal= None Shift= 0.000 + RMSDP=2.36D-05 MaxDP=6.05D-04 DE=-8.55D-05 OVMax= 1.49D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -534.921382072093 Delta-E= -0.000011652992 Rises=F Damp=F + DIIS: error= 1.07D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -534.921382072093 IErMin= 6 ErrMin= 1.07D-04 + ErrMax= 1.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-07 BMatP= 5.02D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03 + Coeff-Com: -0.251D-03 0.867D-02 0.143D-01-0.870D-01-0.276D+00 0.134D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.250D-03 0.866D-02 0.143D-01-0.869D-01-0.276D+00 0.134D+01 + Gap= 0.475 Goal= None Shift= 0.000 + RMSDP=1.08D-05 MaxDP=2.82D-04 DE=-1.17D-05 OVMax= 7.52D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -534.921384037307 Delta-E= -0.000001965215 Rises=F Damp=F + DIIS: error= 2.12D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -534.921384037307 IErMin= 7 ErrMin= 2.12D-05 + ErrMax= 2.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-08 BMatP= 5.99D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.783D-04-0.969D-03 0.156D-03 0.385D-01-0.377D-01-0.409D+00 + Coeff-Com: 0.141D+01 + Coeff: -0.783D-04-0.969D-03 0.156D-03 0.385D-01-0.377D-01-0.409D+00 + Coeff: 0.141D+01 + Gap= 0.475 Goal= None Shift= 0.000 + RMSDP=4.07D-06 MaxDP=1.01D-04 DE=-1.97D-06 OVMax= 2.81D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -534.921384242241 Delta-E= -0.000000204933 Rises=F Damp=F + DIIS: error= 7.86D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -534.921384242241 IErMin= 8 ErrMin= 7.86D-06 + ErrMax= 7.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-09 BMatP= 5.04D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.119D-04-0.354D-03-0.553D-03 0.360D-03 0.193D-01-0.172D-01 + Coeff-Com: -0.214D+00 0.121D+01 + Coeff: 0.119D-04-0.354D-03-0.553D-03 0.360D-03 0.193D-01-0.172D-01 + Coeff: -0.214D+00 0.121D+01 + Gap= 0.475 Goal= None Shift= 0.000 + RMSDP=9.81D-07 MaxDP=2.03D-05 DE=-2.05D-07 OVMax= 8.76D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -534.921384256102 Delta-E= -0.000000013861 Rises=F Damp=F + DIIS: error= 3.21D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -534.921384256102 IErMin= 9 ErrMin= 3.21D-06 + ErrMax= 3.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-10 BMatP= 3.35D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.133D-04 0.249D-03 0.108D-03-0.728D-02 0.185D-02 0.765D-01 + Coeff-Com: -0.199D+00-0.220D+00 0.135D+01 + Coeff: 0.133D-04 0.249D-03 0.108D-03-0.728D-02 0.185D-02 0.765D-01 + Coeff: -0.199D+00-0.220D+00 0.135D+01 + Gap= 0.475 Goal= None Shift= 0.000 + RMSDP=5.45D-07 MaxDP=1.22D-05 DE=-1.39D-08 OVMax= 4.87D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -534.921384258957 Delta-E= -0.000000002855 Rises=F Damp=F + DIIS: error= 1.25D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -534.921384258957 IErMin=10 ErrMin= 1.25D-06 + ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.03D-11 BMatP= 6.18D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.640D-05-0.346D-04 0.268D-04 0.246D-02-0.272D-02-0.223D-01 + Coeff-Com: 0.829D-01-0.436D-02-0.574D+00 0.152D+01 + Coeff: -0.640D-05-0.346D-04 0.268D-04 0.246D-02-0.272D-02-0.223D-01 + Coeff: 0.829D-01-0.436D-02-0.574D+00 0.152D+01 + Gap= 0.475 Goal= None Shift= 0.000 + RMSDP=2.00D-07 MaxDP=4.82D-06 DE=-2.86D-09 OVMax= 1.86D-05 + + Cycle 11 Pass 1 IDiag 1: + E= -534.921384259296 Delta-E= -0.000000000339 Rises=F Damp=F + DIIS: error= 3.07D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -534.921384259296 IErMin=11 ErrMin= 3.07D-07 + ErrMax= 3.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-12 BMatP= 6.03D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.541D-06-0.120D-04-0.168D-04-0.682D-04 0.631D-03-0.228D-03 + Coeff-Com: -0.766D-02 0.296D-01 0.118D-01-0.389D+00 0.136D+01 + Coeff: 0.541D-06-0.120D-04-0.168D-04-0.682D-04 0.631D-03-0.228D-03 + Coeff: -0.766D-02 0.296D-01 0.118D-01-0.389D+00 0.136D+01 + Gap= 0.475 Goal= None Shift= 0.000 + RMSDP=5.66D-08 MaxDP=1.37D-06 DE=-3.39D-10 OVMax= 5.13D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -534.921384259317 Delta-E= -0.000000000021 Rises=F Damp=F + DIIS: error= 5.63D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -534.921384259317 IErMin=12 ErrMin= 5.63D-08 + ErrMax= 5.63D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-13 BMatP= 4.35D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.327D-06 0.467D-05-0.118D-06-0.149D-03 0.764D-04 0.146D-02 + Coeff-Com: -0.380D-02-0.626D-02 0.379D-01-0.118D-01-0.357D+00 0.134D+01 + Coeff: 0.327D-06 0.467D-05-0.118D-06-0.149D-03 0.764D-04 0.146D-02 + Coeff: -0.380D-02-0.626D-02 0.379D-01-0.118D-01-0.357D+00 0.134D+01 + Gap= 0.475 Goal= None Shift= 0.000 + RMSDP=1.16D-08 MaxDP=2.58D-07 DE=-2.10D-11 OVMax= 9.64D-07 + + Cycle 13 Pass 1 IDiag 1: + E= -534.921384259318 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.12D-08 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -534.921384259318 IErMin=13 ErrMin= 1.12D-08 + ErrMax= 1.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-14 BMatP= 2.55D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.651D-07-0.887D-06 0.789D-08 0.374D-04-0.309D-04-0.343D-03 + Coeff-Com: 0.118D-02 0.322D-03-0.102D-01 0.221D-01 0.230D-01-0.320D+00 + Coeff-Com: 0.128D+01 + Coeff: -0.651D-07-0.887D-06 0.789D-08 0.374D-04-0.309D-04-0.343D-03 + Coeff: 0.118D-02 0.322D-03-0.102D-01 0.221D-01 0.230D-01-0.320D+00 + Coeff: 0.128D+01 + Gap= 0.475 Goal= None Shift= 0.000 + RMSDP=1.98D-09 MaxDP=4.51D-08 DE=-4.55D-13 OVMax= 1.35D-07 + + SCF Done: E(ROHF) = -534.921384259 A.U. after 13 cycles + NFock= 13 Conv=0.20D-08 -V/T= 2.0004 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 5.347071607583D+02 PE=-1.374604288878D+03 EE= 2.542433642058D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 07:37:52 2019, MaxMem= 13421772800 cpu: 39.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.53D-02 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 4.09D-04 + Largest core mixing into a valence orbital is 1.45D-04 + Largest valence mixing into a core orbital is 4.09D-04 + Largest core mixing into a valence orbital is 1.45D-04 + Range of M.O.s used for correlation: 7 119 + NBasis= 119 NAE= 13 NBE= 13 NFC= 6 NFV= 0 + NROrb= 113 NOA= 7 NOB= 7 NVA= 106 NVB= 106 + + **** Warning!!: The largest alpha MO coefficient is 0.13974456D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.13974456D+02 + + Singles contribution to E2= -0.1019317863D-14 + Leave Link 801 at Fri Apr 5 07:37:53 2019, MaxMem= 13421772800 cpu: 14.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 7 LenV= 13421199898 + LASXX= 2433159 LTotXX= 2433159 LenRXX= 2433159 + LTotAB= 2514573 MaxLAS= 7696430 LenRXY= 7696430 + NonZer= 7961415 LenScr= 12451840 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 22581429 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 7 LenV= 13421199898 + LASXX= 2433159 LTotXX= 2433159 LenRXX= 7696430 + LTotAB= 2212715 MaxLAS= 7696430 LenRXY= 2212715 + NonZer= 7961415 LenScr= 12451840 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 22360985 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1737624157D-01 E2= -0.5559956655D-01 + alpha-beta T2 = 0.9986032921D-01 E2= -0.3387144593D+00 + beta-beta T2 = 0.1737624157D-01 E2= -0.5559956655D-01 + ANorm= 0.1065182056D+01 + E2 = -0.4499135924D+00 EUMP2 = -0.53537129785176D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.53492138426D+03 E(PMP2)= -0.53537129785D+03 + Leave Link 804 at Fri Apr 5 07:38:01 2019, MaxMem= 13421772800 cpu: 189.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 6 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=38767150. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7140 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.27155988D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.1766218D-01 conv= 1.00D-05. + RLE energy= -0.4387267517 + E3= -0.15683900D-01 EROMP3= -0.53538698175D+03 + E4(SDQ)= -0.36092444D-02 ROMP4(SDQ)= -0.53539059100D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.43844150 E(Corr)= -535.35982576 + NORM(A)= 0.10610682D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.0219249D-01 conv= 1.00D-05. + RLE energy= -0.4428731601 + DE(Corr)= -0.45398929 E(CORR)= -535.37537355 Delta=-1.55D-02 + NORM(A)= 0.10623535D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.8041773D-01 conv= 1.00D-05. + RLE energy= -0.4548572866 + DE(Corr)= -0.45721729 E(CORR)= -535.37860155 Delta=-3.23D-03 + NORM(A)= 0.10672771D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.3077946D-01 conv= 1.00D-05. + RLE energy= -0.4691070133 + DE(Corr)= -0.46134412 E(CORR)= -535.38272838 Delta=-4.13D-03 + NORM(A)= 0.10756296D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.3148343D-02 conv= 1.00D-05. + RLE energy= -0.4671110104 + DE(Corr)= -0.46846674 E(CORR)= -535.38985100 Delta=-7.12D-03 + NORM(A)= 0.10745863D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.3498443D-02 conv= 1.00D-05. + RLE energy= -0.4678400938 + DE(Corr)= -0.46747156 E(CORR)= -535.38885582 Delta= 9.95D-04 + NORM(A)= 0.10751085D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.9430851D-03 conv= 1.00D-05. + RLE energy= -0.4678277675 + DE(Corr)= -0.46783059 E(CORR)= -535.38921485 Delta=-3.59D-04 + NORM(A)= 0.10751217D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 8.5106159D-04 conv= 1.00D-05. + RLE energy= -0.4678319277 + DE(Corr)= -0.46783545 E(CORR)= -535.38921971 Delta=-4.86D-06 + NORM(A)= 0.10751224D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.0526962D-04 conv= 1.00D-05. + RLE energy= -0.4678309666 + DE(Corr)= -0.46782936 E(CORR)= -535.38921362 Delta= 6.09D-06 + NORM(A)= 0.10751230D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.7169694D-04 conv= 1.00D-05. + RLE energy= -0.4678311544 + DE(Corr)= -0.46783064 E(CORR)= -535.38921489 Delta=-1.28D-06 + NORM(A)= 0.10751236D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.0747202D-04 conv= 1.00D-05. + RLE energy= -0.4678310951 + DE(Corr)= -0.46783072 E(CORR)= -535.38921498 Delta=-8.92D-08 + NORM(A)= 0.10751240D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.5591149D-05 conv= 1.00D-05. + RLE energy= -0.4678312245 + DE(Corr)= -0.46783117 E(CORR)= -535.38921542 Delta=-4.41D-07 + NORM(A)= 0.10751243D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.4433115D-05 conv= 1.00D-05. + RLE energy= -0.4678312954 + DE(Corr)= -0.46783122 E(CORR)= -535.38921548 Delta=-5.73D-08 + NORM(A)= 0.10751245D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.0158642D-05 conv= 1.00D-05. + RLE energy= -0.4678312654 + DE(Corr)= -0.46783126 E(CORR)= -535.38921552 Delta=-3.63D-08 + NORM(A)= 0.10751245D+01 + Iteration Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 5.0038683D-06 conv= 1.00D-05. + RLE energy= -0.4678312838 + DE(Corr)= -0.46783128 E(CORR)= -535.38921554 Delta=-1.97D-08 + NORM(A)= 0.10751245D+01 + CI/CC converged in 15 iterations to DelEn=-1.97D-08 Conv= 1.00D-07 ErrA1= 5.00D-06 Conv= 1.00D-05 + Largest amplitude= 3.05D-02 + Time for triples= 8264.89 seconds. + T4(CCSD)= -0.20427771D-01 + T5(CCSD)= 0.57308941D-03 + CCSD(T)= -0.53540907022D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 07:45:25 2019, MaxMem= 13421772800 cpu: 10280.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") + (A') (A') (A") + Virtual (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') + (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') + (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") + (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') + (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') + (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') + (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") + (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') + (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") + (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') + (A') (A") (A') (A') (A') (A') + The electronic state is 1-A'. + Alpha occ. eigenvalues -- -104.89342 -20.64634 -10.61245 -8.07959 -8.07655 + Alpha occ. eigenvalues -- -8.07641 -1.40879 -1.06291 -0.71912 -0.61175 + Alpha occ. eigenvalues -- -0.60065 -0.47034 -0.44687 + Alpha virt. eigenvalues -- 0.02846 0.05993 0.10997 0.11604 0.13842 + Alpha virt. eigenvalues -- 0.15773 0.17314 0.17548 0.18842 0.24313 + Alpha virt. eigenvalues -- 0.25856 0.31010 0.32272 0.38845 0.39376 + Alpha virt. eigenvalues -- 0.42099 0.42369 0.44903 0.49957 0.60729 + Alpha virt. eigenvalues -- 0.61763 0.68968 0.70906 0.71177 0.72908 + Alpha virt. eigenvalues -- 0.77627 0.79651 0.88764 0.90060 0.91098 + Alpha virt. eigenvalues -- 0.91387 0.92858 0.93077 0.94941 0.97099 + Alpha virt. eigenvalues -- 1.00560 1.00764 1.04228 1.12583 1.14902 + Alpha virt. eigenvalues -- 1.22040 1.23374 1.30831 1.34344 1.41096 + Alpha virt. eigenvalues -- 1.41698 1.51113 1.53490 1.56194 1.68501 + Alpha virt. eigenvalues -- 1.77893 1.90436 2.09100 2.20146 2.26120 + Alpha virt. eigenvalues -- 2.28872 2.33778 2.37673 2.38244 2.44084 + Alpha virt. eigenvalues -- 2.48044 2.50667 2.53057 2.54683 2.55287 + Alpha virt. eigenvalues -- 2.59660 2.61678 2.74694 2.77491 2.92171 + Alpha virt. eigenvalues -- 2.99207 3.01486 3.05670 3.07291 3.12950 + Alpha virt. eigenvalues -- 3.13528 3.30442 3.34630 3.35786 3.69649 + Alpha virt. eigenvalues -- 3.73606 4.12312 4.16444 4.33713 4.34576 + Alpha virt. eigenvalues -- 4.51333 4.71010 4.79324 5.18812 5.29625 + Alpha virt. eigenvalues -- 5.52496 6.13850 6.29528 6.64651 6.72262 + Alpha virt. eigenvalues -- 6.73553 6.76235 7.14373 7.17549 7.21556 + Alpha virt. eigenvalues -- 7.24720 7.24982 7.46336 7.56154 8.20097 + Alpha virt. eigenvalues -- 14.41332 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -104.89342 -20.64634 -10.61245 -8.07959 -8.07655 + 1 1 O 1S 0.00001 0.97686 -0.00008 -0.00026 0.00003 + 2 2S 0.00003 -0.00903 -0.00013 -0.00095 0.00019 + 3 3S 0.00000 0.04334 -0.00011 -0.00018 0.00004 + 4 4S -0.00013 0.00202 0.00242 0.00859 -0.00232 + 5 5S -0.00008 0.00080 0.00180 0.00263 -0.00179 + 6 6PX 0.00000 -0.00159 0.00001 0.00007 0.00000 + 7 6PY 0.00000 -0.00125 -0.00003 -0.00003 0.00000 + 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PX 0.00000 0.00148 -0.00009 -0.00036 0.00015 + 10 7PY 0.00001 0.00092 -0.00058 -0.00085 0.00000 + 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PX -0.00001 0.00032 0.00008 0.00152 0.00427 + 13 8PY 0.00016 -0.00121 -0.00279 -0.01068 -0.00146 + 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PX -0.00001 -0.00008 0.00017 0.00056 0.00042 + 16 9PY 0.00003 -0.00027 -0.00083 -0.00142 0.00048 + 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10D 0 0.00000 0.00003 -0.00002 -0.00002 -0.00002 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00013 -0.00005 -0.00004 0.00002 + 22 10D-2 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 + 23 11D 0 0.00001 0.00051 -0.00022 -0.00052 0.00017 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00002 -0.00015 -0.00026 -0.00075 -0.00023 + 27 11D-2 0.00000 0.00018 0.00011 0.00024 -0.00001 + 28 12D 0 0.00003 -0.00027 -0.00037 -0.00112 0.00023 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00006 -0.00042 -0.00072 -0.00315 -0.00158 + 32 12D-2 -0.00001 -0.00006 0.00037 0.00147 -0.00103 + 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 34 13F+1 0.00000 -0.00003 0.00000 0.00002 0.00002 + 35 13F-1 0.00000 -0.00002 0.00003 -0.00003 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00001 -0.00002 -0.00004 0.00001 + 39 13F-3 0.00000 -0.00001 0.00007 0.00007 -0.00004 + 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 41 14F+1 0.00000 -0.00006 0.00002 -0.00006 -0.00027 + 42 14F-1 -0.00001 0.00004 0.00008 0.00040 0.00003 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00014 -0.00003 -0.00001 -0.00018 + 46 14F-3 -0.00001 0.00001 -0.00013 -0.00020 0.00005 + 47 2 H 1S 0.00000 0.00051 -0.00002 -0.00005 -0.00002 + 48 2S -0.00002 0.00177 0.00017 0.00186 0.00409 + 49 3S -0.00001 -0.00012 0.00034 0.00340 0.00244 + 50 4S -0.00001 0.00010 0.00029 0.00014 -0.00002 + 51 5PX 0.00000 0.00026 -0.00002 -0.00001 0.00010 + 52 5PY 0.00000 -0.00012 0.00004 0.00005 -0.00006 + 53 5PZ 0.00000 0.00000 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0.00000 + 27 11D-2 0.00368 0.00184 0.00184 0.00000 + 28 12D 0 0.00013 0.00007 0.00007 0.00000 + 29 12D+1 0.00028 0.00014 0.00014 0.00000 + 30 12D-1 0.00281 0.00141 0.00141 0.00000 + 31 12D+2 0.00600 0.00300 0.00300 0.00000 + 32 12D-2 0.00383 0.00192 0.00192 0.00000 + 33 13F 0 0.00012 0.00006 0.00006 0.00000 + 34 13F+1 0.00022 0.00011 0.00011 0.00000 + 35 13F-1 0.00026 0.00013 0.00013 0.00000 + 36 13F+2 0.00007 0.00003 0.00003 0.00000 + 37 13F-2 0.00001 0.00000 0.00000 0.00000 + 38 13F+3 0.00014 0.00007 0.00007 0.00000 + 39 13F-3 0.00023 0.00011 0.00011 0.00000 + 40 14F 0 0.00052 0.00026 0.00026 0.00000 + 41 14F+1 0.00039 0.00020 0.00020 0.00000 + 42 14F-1 0.00085 0.00042 0.00042 0.00000 + 43 14F+2 0.00044 0.00022 0.00022 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00040 0.00020 0.00020 0.00000 + 46 14F-3 0.00083 0.00041 0.00041 0.00000 + 47 2 H 1S 0.24564 0.12282 0.12282 0.00000 + 48 2S 0.40076 0.20038 0.20038 0.00000 + 49 3S -0.01407 -0.00704 -0.00704 0.00000 + 50 4S -0.00032 -0.00016 -0.00016 0.00000 + 51 5PX 0.01304 0.00652 0.00652 0.00000 + 52 5PY 0.00320 0.00160 0.00160 0.00000 + 53 5PZ 0.00444 0.00222 0.00222 0.00000 + 54 6PX 0.00677 0.00338 0.00338 0.00000 + 55 6PY 0.02455 0.01228 0.01228 0.00000 + 56 6PZ 0.02941 0.01470 0.01470 0.00000 + 57 7PX -0.00723 -0.00361 -0.00361 0.00000 + 58 7PY 0.00266 0.00133 0.00133 0.00000 + 59 7PZ 0.01133 0.00567 0.00567 0.00000 + 60 8D 0 0.00063 0.00032 0.00032 0.00000 + 61 8D+1 0.00305 0.00152 0.00152 0.00000 + 62 8D-1 0.00016 0.00008 0.00008 0.00000 + 63 8D+2 0.00205 0.00102 0.00102 0.00000 + 64 8D-2 0.00208 0.00104 0.00104 0.00000 + 65 9D 0 -0.00043 -0.00022 -0.00022 0.00000 + 66 9D+1 0.00860 0.00430 0.00430 0.00000 + 67 9D-1 0.00075 0.00037 0.00037 0.00000 + 68 9D+2 0.00204 0.00102 0.00102 0.00000 + 69 9D-2 0.00750 0.00375 0.00375 0.00000 + 70 3 Cl 1S 1.99998 0.99999 0.99999 0.00000 + 71 2S 1.90393 0.95196 0.95196 0.00000 + 72 3S 1.16990 0.58495 0.58495 0.00000 + 73 4S 0.19718 0.09859 0.09859 0.00000 + 74 5S 0.66510 0.33255 0.33255 0.00000 + 75 6S -0.00439 -0.00219 -0.00219 0.00000 + 76 7PX 1.96376 0.98188 0.98188 0.00000 + 77 7PY 1.95021 0.97511 0.97511 0.00000 + 78 7PZ 1.96395 0.98197 0.98197 0.00000 + 79 8PX 1.07879 0.53939 0.53939 0.00000 + 80 8PY 0.54699 0.27349 0.27349 0.00000 + 81 8PZ 1.08428 0.54214 0.54214 0.00000 + 82 9PX 0.41055 0.20528 0.20528 0.00000 + 83 9PY 0.22246 0.11123 0.11123 0.00000 + 84 9PZ 0.41261 0.20631 0.20631 0.00000 + 85 10PX 0.52969 0.26484 0.26484 0.00000 + 86 10PY 0.10693 0.05347 0.05347 0.00000 + 87 10PZ 0.52062 0.26031 0.26031 0.00000 + 88 11PX 0.01196 0.00598 0.00598 0.00000 + 89 11PY -0.00305 -0.00153 -0.00153 0.00000 + 90 11PZ 0.01259 0.00629 0.00629 0.00000 + 91 12D 0 0.00346 0.00173 0.00173 0.00000 + 92 12D+1 0.00001 0.00000 0.00000 0.00000 + 93 12D-1 0.00410 0.00205 0.00205 0.00000 + 94 12D+2 0.01027 0.00514 0.00514 0.00000 + 95 12D-2 0.00246 0.00123 0.00123 0.00000 + 96 13D 0 0.00798 0.00399 0.00399 0.00000 + 97 13D+1 0.00002 0.00001 0.00001 0.00000 + 98 13D-1 0.01480 0.00740 0.00740 0.00000 + 99 13D+2 0.02285 0.01143 0.01143 0.00000 + 100 13D-2 0.01047 0.00524 0.00524 0.00000 + 101 14D 0 -0.00096 -0.00048 -0.00048 0.00000 + 102 14D+1 0.00003 0.00001 0.00001 0.00000 + 103 14D-1 -0.00477 -0.00238 -0.00238 0.00000 + 104 14D+2 -0.00385 -0.00192 -0.00192 0.00000 + 105 14D-2 -0.00248 -0.00124 -0.00124 0.00000 + 106 15F 0 0.00099 0.00049 0.00049 0.00000 + 107 15F+1 0.00013 0.00006 0.00006 0.00000 + 108 15F-1 0.00185 0.00093 0.00093 0.00000 + 109 15F+2 0.00162 0.00081 0.00081 0.00000 + 110 15F-2 0.00000 0.00000 0.00000 0.00000 + 111 15F+3 0.00162 0.00081 0.00081 0.00000 + 112 15F-3 0.00302 0.00151 0.00151 0.00000 + 113 16F 0 -0.00053 -0.00026 -0.00026 0.00000 + 114 16F+1 -0.00008 -0.00004 -0.00004 0.00000 + 115 16F-1 0.00045 0.00023 0.00023 0.00000 + 116 16F+2 -0.00095 -0.00047 -0.00047 0.00000 + 117 16F-2 0.00001 0.00000 0.00000 0.00000 + 118 16F+3 -0.00015 -0.00007 -0.00007 0.00000 + 119 16F-3 0.00038 0.00019 0.00019 0.00000 + Condensed to atoms (all electrons): + 1 2 3 + 1 O 8.217446 0.215164 0.003966 + 2 H 0.215164 0.530183 0.001265 + 3 Cl 0.003966 0.001265 16.811582 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 O 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 0.000000 + 3 Cl 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 O -0.436575 0.000000 + 2 H 0.253388 0.000000 + 3 Cl 0.183188 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O -0.183188 0.000000 + 3 Cl 0.183188 0.000000 + Electronic spatial extent (au): = 105.5793 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -1.6007 Y= 0.2653 Z= 0.0000 Tot= 1.6226 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -16.9743 YY= -16.7864 ZZ= -19.2739 + XY= -2.6672 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.7039 YY= 0.8918 ZZ= -1.5957 + XY= -2.6672 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -2.3153 YYY= 1.1698 ZZZ= 0.0000 XYY= -3.5969 + XXY= 3.8908 XXZ= 0.0000 XZZ= -0.1622 YZZ= 0.9616 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -19.1841 YYYY= -80.2543 ZZZZ= -19.8523 XXXY= -0.9477 + XXXZ= 0.0000 YYYX= -3.7207 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -15.6365 XXZZ= -6.8332 YYZZ= -19.4241 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.5005 + N-N= 5.073237965498D+01 E-N=-1.374604288697D+03 KE= 5.347071607583D+02 + Symmetry A' KE= 4.839548559164D+02 + Symmetry A" KE= 5.075230484191D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -104.893418 137.136075 + 2 O -20.646341 29.198502 + 3 O -10.612449 21.796013 + 4 O -8.079588 20.603408 + 5 O -8.076555 20.667280 + 6 O -8.076408 20.668764 + 7 O -1.408789 2.654877 + 8 O -1.062915 3.104005 + 9 O -0.719121 2.053681 + 10 O -0.611751 2.182149 + 11 O -0.600654 2.338863 + 12 O -0.470338 2.424724 + 13 O -0.446873 2.525240 + 14 V 0.028462 0.186548 + 15 V 0.059934 0.835046 + 16 V 0.109969 0.215047 + 17 V 0.116042 0.223938 + 18 V 0.138415 1.036685 + 19 V 0.157728 0.662598 + 20 V 0.173137 0.346738 + 21 V 0.175481 0.651281 + 22 V 0.188421 0.283073 + 23 V 0.243133 0.412225 + 24 V 0.258559 0.346580 + 25 V 0.310099 0.439638 + 26 V 0.322716 0.563759 + 27 V 0.388447 0.571653 + 28 V 0.393757 0.635360 + 29 V 0.420992 0.739991 + 30 V 0.423688 1.047220 + 31 V 0.449032 0.809724 + 32 V 0.499574 1.410974 + 33 V 0.607289 1.092114 + 34 V 0.617628 1.486546 + 35 V 0.689682 1.442256 + 36 V 0.709060 1.070229 + 37 V 0.711767 0.870567 + 38 V 0.729081 1.150169 + 39 V 0.776271 1.090335 + 40 V 0.796508 1.487315 + 41 V 0.887639 1.226613 + 42 V 0.900604 1.285148 + 43 V 0.910985 1.642235 + 44 V 0.913874 1.163881 + 45 V 0.928575 1.557801 + 46 V 0.930765 1.585773 + 47 V 0.949410 1.745001 + 48 V 0.970986 1.561110 + 49 V 1.005596 1.699526 + 50 V 1.007641 1.315804 + 51 V 1.042276 2.341286 + 52 V 1.125834 1.689127 + 53 V 1.149022 1.855280 + 54 V 1.220403 1.447563 + 55 V 1.233744 1.453011 + 56 V 1.308309 1.821545 + 57 V 1.343443 1.626070 + 58 V 1.410961 2.084773 + 59 V 1.416981 1.577206 + 60 V 1.511128 1.782683 + 61 V 1.534896 1.812660 + 62 V 1.561942 1.937294 + 63 V 1.685012 2.321415 + 64 V 1.778929 2.732090 + 65 V 1.904358 2.938233 + 66 V 2.091004 3.149910 + 67 V 2.201457 3.099605 + 68 V 2.261196 2.729816 + 69 V 2.288720 3.725474 + 70 V 2.337776 3.088827 + 71 V 2.376732 2.908197 + 72 V 2.382444 3.322472 + 73 V 2.440844 4.371934 + 74 V 2.480437 5.057427 + 75 V 2.506670 5.072898 + 76 V 2.530574 3.488499 + 77 V 2.546835 4.260905 + 78 V 2.552867 4.035999 + 79 V 2.596598 4.763378 + 80 V 2.616779 4.825669 + 81 V 2.746938 3.252083 + 82 V 2.774907 3.452943 + 83 V 2.921714 5.749860 + 84 V 2.992074 6.130536 + 85 V 3.014858 4.622570 + 86 V 3.056696 3.928029 + 87 V 3.072913 4.123069 + 88 V 3.129496 4.172490 + 89 V 3.135277 4.041492 + 90 V 3.304422 5.176483 + 91 V 3.346295 4.790464 + 92 V 3.357864 4.483006 + 93 V 3.696493 7.786289 + 94 V 3.736055 5.068006 + 95 V 4.123115 4.516779 + 96 V 4.164441 8.102482 + 97 V 4.337130 5.062435 + 98 V 4.345765 4.909284 + 99 V 4.513330 5.718234 + 100 V 4.710105 7.894897 + 101 V 4.793242 7.347474 + 102 V 5.188116 7.027057 + 103 V 5.296249 6.926981 + 104 V 5.524964 8.272068 + 105 V 6.138498 11.806232 + 106 V 6.295281 11.371085 + 107 V 6.646509 7.665383 + 108 V 6.722621 8.101294 + 109 V 6.735526 7.768563 + 110 V 6.762352 7.918669 + 111 V 7.143733 9.399245 + 112 V 7.175491 8.553403 + 113 V 7.215557 9.160879 + 114 V 7.247203 9.414841 + 115 V 7.249819 9.807855 + 116 V 7.463355 10.169457 + 117 V 7.561543 10.349014 + 118 V 8.200970 11.335849 + 119 V 14.413324 37.397520 + Total kinetic energy from orbitals= 5.347071607583D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 Cl(35) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 07:45:25 2019, MaxMem= 13421772800 cpu: 7.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\Cl1H1O1\LOOS\05-Apr-2 + 019\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\O\H,1,0.9680 + 4646\Cl,1,1.7074574,2,102.46612245\\Version=ES64L-G09RevD.01\State=1-A + '\HF=-534.9213843\MP2=-535.3712979\MP3=-535.3869818\PUHF=-534.9213843\ + PMP2-0=-535.3712979\MP4SDQ=-535.390591\CCSD=-535.3892155\CCSD(T)=-535. + 4090702\RMSD=1.979e-09\PG=CS [SG(Cl1H1O1)]\\@ + + + LIVE PURE, SPEAK TRUE, RIGHT WRONG, FOLLOW THE KING... + ELSE, WHEREFORE BORN...... + IDYLLS OF THE KING, TENNYSON + Job cpu time: 0 days 2 hours 55 minutes 51.3 seconds. + File lengths (MBytes): RWF= 469 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 07:45:25 2019. diff --git a/G09/Large_core/Molecules/avtz/Li2.out b/G09/Large_core/Molecules/avtz/Li2.out new file mode 100644 index 0000000..352fc86 --- /dev/null +++ b/G09/Large_core/Molecules/avtz/Li2.out @@ -0,0 +1,5506 @@ + Entering Gaussian System, Link 0=g09 + Input=Li2.inp + Output=Li2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-128978.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 128979. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 07:45:25 2019, MaxMem= 13421772800 cpu: 2.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Li + Li 1 R + Variables: + R 2.72128 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 7 7 + AtmWgt= 7.0160045 7.0160045 + NucSpn= 3 3 + AtZEff= 0.0000000 0.0000000 + NQMom= -4.0100000 -4.0100000 + NMagM= 3.2564240 3.2564240 + AtZNuc= 3.0000000 3.0000000 + Leave Link 101 at Fri Apr 5 07:45:25 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 0.000000 + 2 3 0 0.000000 0.000000 2.721280 + --------------------------------------------------------------------- + Stoichiometry Li2 + Framework group D*H[C*(Li.Li)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 1.360640 + 2 3 0 0.000000 0.000000 -1.360640 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 19.4540897 19.4540897 + Leave Link 202 at Fri Apr 5 07:45:25 2019, MaxMem= 13421772800 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 64 were deleted. + AO basis set (Overlap normalization): + Atom Li1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 2.571236842617 + 0.5988000000D+04 0.1746665620D-03 + 0.8989000000D+03 0.1348687098D-02 + 0.2059000000D+03 0.6961571010D-02 + 0.5924000000D+02 0.2742024687D-01 + 0.1987000000D+02 0.8698793269D-01 + 0.7406000000D+01 0.2118377189D+00 + 0.2930000000D+01 0.3948138846D+00 + 0.1189000000D+01 0.4034615581D+00 + Atom Li1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 2.571236842617 + 0.2059000000D+03 0.6657355503D-04 + 0.5924000000D+02 -0.3177819442D-03 + 0.1987000000D+02 -0.8127802512D-03 + 0.7406000000D+01 -0.1693763873D-01 + 0.2930000000D+01 -0.5309571794D-01 + 0.1189000000D+01 -0.3079847608D+00 + 0.4798000000D+00 -0.6765232842D+00 + Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 2.571236842617 + 0.7509000000D-01 0.1000000000D+01 + Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 2.571236842617 + 0.2832000000D-01 0.1000000000D+01 + Atom Li1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 2.571236842617 + 0.7594920000D-02 0.1000000000D+01 + Atom Li1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 2.571236842617 + 0.3266000000D+01 0.3554468856D-01 + 0.6511000000D+00 0.1957964548D+00 + 0.1696000000D+00 0.8639954123D+00 + Atom Li1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 2.571236842617 + 0.5578000000D-01 0.1000000000D+01 + Atom Li1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 2.571236842617 + 0.2050000000D-01 0.1000000000D+01 + Atom Li1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 2.571236842617 + 0.9101490000D-02 0.1000000000D+01 + Atom Li1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 2.571236842617 + 0.1874000000D+00 0.1000000000D+01 + Atom Li1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 2.571236842617 + 0.8010000000D-01 0.1000000000D+01 + Atom Li1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 2.571236842617 + 0.3676776000D-01 0.1000000000D+01 + Atom Li1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 2.571236842617 + 0.1829000000D+00 0.1000000000D+01 + Atom Li1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 2.571236842617 + 0.8078950000D-01 0.1000000000D+01 + Atom Li2 Shell 15 S 8 bf 47 - 47 0.000000000000 0.000000000000 -2.571236842617 + 0.5988000000D+04 0.1746665620D-03 + 0.8989000000D+03 0.1348687098D-02 + 0.2059000000D+03 0.6961571010D-02 + 0.5924000000D+02 0.2742024687D-01 + 0.1987000000D+02 0.8698793269D-01 + 0.7406000000D+01 0.2118377189D+00 + 0.2930000000D+01 0.3948138846D+00 + 0.1189000000D+01 0.4034615581D+00 + Atom Li2 Shell 16 S 7 bf 48 - 48 0.000000000000 0.000000000000 -2.571236842617 + 0.2059000000D+03 0.6657355503D-04 + 0.5924000000D+02 -0.3177819442D-03 + 0.1987000000D+02 -0.8127802512D-03 + 0.7406000000D+01 -0.1693763873D-01 + 0.2930000000D+01 -0.5309571794D-01 + 0.1189000000D+01 -0.3079847608D+00 + 0.4798000000D+00 -0.6765232842D+00 + Atom Li2 Shell 17 S 1 bf 49 - 49 0.000000000000 0.000000000000 -2.571236842617 + 0.7509000000D-01 0.1000000000D+01 + Atom Li2 Shell 18 S 1 bf 50 - 50 0.000000000000 0.000000000000 -2.571236842617 + 0.2832000000D-01 0.1000000000D+01 + Atom Li2 Shell 19 S 1 bf 51 - 51 0.000000000000 0.000000000000 -2.571236842617 + 0.7594920000D-02 0.1000000000D+01 + Atom Li2 Shell 20 P 3 bf 52 - 54 0.000000000000 0.000000000000 -2.571236842617 + 0.3266000000D+01 0.3554468856D-01 + 0.6511000000D+00 0.1957964548D+00 + 0.1696000000D+00 0.8639954123D+00 + Atom Li2 Shell 21 P 1 bf 55 - 57 0.000000000000 0.000000000000 -2.571236842617 + 0.5578000000D-01 0.1000000000D+01 + Atom Li2 Shell 22 P 1 bf 58 - 60 0.000000000000 0.000000000000 -2.571236842617 + 0.2050000000D-01 0.1000000000D+01 + Atom Li2 Shell 23 P 1 bf 61 - 63 0.000000000000 0.000000000000 -2.571236842617 + 0.9101490000D-02 0.1000000000D+01 + Atom Li2 Shell 24 D 1 bf 64 - 68 0.000000000000 0.000000000000 -2.571236842617 + 0.1874000000D+00 0.1000000000D+01 + Atom Li2 Shell 25 D 1 bf 69 - 73 0.000000000000 0.000000000000 -2.571236842617 + 0.8010000000D-01 0.1000000000D+01 + Atom Li2 Shell 26 D 1 bf 74 - 78 0.000000000000 0.000000000000 -2.571236842617 + 0.3676776000D-01 0.1000000000D+01 + Atom Li2 Shell 27 F 1 bf 79 - 85 0.000000000000 0.000000000000 -2.571236842617 + 0.1829000000D+00 0.1000000000D+01 + Atom Li2 Shell 28 F 1 bf 86 - 92 0.000000000000 0.000000000000 -2.571236842617 + 0.8078950000D-01 0.1000000000D+01 + There are 24 symmetry adapted cartesian basis functions of AG symmetry. + There are 5 symmetry adapted cartesian basis functions of B1G symmetry. + There are 13 symmetry adapted cartesian basis functions of B2G symmetry. + There are 13 symmetry adapted cartesian basis functions of B3G symmetry. + There are 5 symmetry adapted cartesian basis functions of AU symmetry. + There are 24 symmetry adapted cartesian basis functions of B1U symmetry. + There are 13 symmetry adapted cartesian basis functions of B2U symmetry. + There are 13 symmetry adapted cartesian basis functions of B3U symmetry. + There are 19 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of B1G symmetry. + There are 11 symmetry adapted basis functions of B2G symmetry. + There are 11 symmetry adapted basis functions of B3G symmetry. + There are 5 symmetry adapted basis functions of AU symmetry. + There are 19 symmetry adapted basis functions of B1U symmetry. + There are 11 symmetry adapted basis functions of B2U symmetry. + There are 11 symmetry adapted basis functions of B3U symmetry. + 92 basis functions, 148 primitive gaussians, 110 cartesian basis functions + 3 alpha electrons 3 beta electrons + nuclear repulsion energy 1.7501304918 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 07:45:26 2019, MaxMem= 13421772800 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 92 RedAO= T EigKep= 7.86D-05 NBF= 19 5 11 11 5 19 11 11 + NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 19 5 11 11 5 19 11 11 + Leave Link 302 at Fri Apr 5 07:45:26 2019, MaxMem= 13421772800 cpu: 4.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 07:45:26 2019, MaxMem= 13421772800 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 7.59D-03 ExpMax= 5.99D+03 ExpMxC= 5.92D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -14.8431476837697 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGG) (SGU) (SGG) + Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (SGU) + (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) + (SGG) (PIU) (PIU) (SGU) (SGG) (PIU) (PIU) (SGU) + (DLTU) (DLTU) (PIG) (PIG) (PIG) (PIG) (SGU) (SGG) + (DLTG) (DLTG) (SGU) (PHIU) (PHIU) (PIU) (PIU) + (SGG) (DLTU) (DLTU) (DLTG) (DLTG) (PHIG) (PHIG) + (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (PIG) (PIG) + (DLTU) (DLTU) (PIU) (PIU) (SGU) (SGU) (PIG) (PIG) + (SGG) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) + (DLTG) (DLTG) (PIG) (PIG) (PHIU) (PHIU) (SGU) + (PHIG) (PHIG) (SGG) (PIU) (PIU) (DLTU) (DLTU) + (SGU) (PIG) (PIG) (SGG) (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Fri Apr 5 07:45:26 2019, MaxMem= 13421772800 cpu: 4.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11200853. + IVT= 58590 IEndB= 58590 NGot= 13421772800 MDV= 13419359273 + LenX= 13419359273 LenY= 13419346732 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -14.8550395053580 + DIIS: error= 2.19D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -14.8550395053580 IErMin= 1 ErrMin= 2.19D-02 + ErrMax= 2.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-02 BMatP= 1.38D-02 + IDIUse=3 WtCom= 7.81D-01 WtEn= 2.19D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.195 Goal= None Shift= 0.000 + GapD= 0.195 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=5.17D-03 MaxDP=1.05D-01 OVMax= 1.07D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -14.8622615940345 Delta-E= -0.007222088676 Rises=F Damp=T + DIIS: error= 1.15D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -14.8622615940345 IErMin= 2 ErrMin= 1.15D-02 + ErrMax= 1.15D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-03 BMatP= 1.38D-02 + IDIUse=3 WtCom= 8.85D-01 WtEn= 1.15D-01 + Coeff-Com: -0.117D+01 0.217D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.104D+01 0.204D+01 + Gap= 0.180 Goal= None Shift= 0.000 + RMSDP=3.42D-03 MaxDP=6.85D-02 DE=-7.22D-03 OVMax= 3.24D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -14.8715364332640 Delta-E= -0.009274839229 Rises=F Damp=F + DIIS: error= 1.01D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -14.8715364332640 IErMin= 3 ErrMin= 1.01D-03 + ErrMax= 1.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-05 BMatP= 4.12D-03 + IDIUse=3 WtCom= 9.90D-01 WtEn= 1.01D-02 + Coeff-Com: 0.653D+00-0.122D+01 0.157D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.646D+00-0.121D+01 0.156D+01 + Gap= 0.183 Goal= None Shift= 0.000 + RMSDP=2.93D-04 MaxDP=5.89D-03 DE=-9.27D-03 OVMax= 1.57D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -14.8716408884254 Delta-E= -0.000104455161 Rises=F Damp=F + DIIS: error= 1.26D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -14.8716408884254 IErMin= 4 ErrMin= 1.26D-04 + ErrMax= 1.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-07 BMatP= 1.86D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03 + Coeff-Com: -0.120D+00 0.227D+00-0.355D+00 0.125D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.120D+00 0.226D+00-0.355D+00 0.125D+01 + Gap= 0.184 Goal= None Shift= 0.000 + RMSDP=1.93D-05 MaxDP=4.09D-04 DE=-1.04D-04 OVMax= 1.85D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -14.8716426826364 Delta-E= -0.000001794211 Rises=F Damp=F + DIIS: error= 3.82D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -14.8716426826364 IErMin= 5 ErrMin= 3.82D-05 + ErrMax= 3.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-08 BMatP= 2.39D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.375D-01-0.712D-01 0.119D+00-0.584D+00 0.150D+01 + Coeff: 0.375D-01-0.712D-01 0.119D+00-0.584D+00 0.150D+01 + Gap= 0.184 Goal= None Shift= 0.000 + RMSDP=7.17D-06 MaxDP=2.24D-04 DE=-1.79D-06 OVMax= 6.35D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -14.8716428379421 Delta-E= -0.000000155306 Rises=F Damp=F + DIIS: error= 4.25D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -14.8716428379421 IErMin= 6 ErrMin= 4.25D-06 + ErrMax= 4.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-10 BMatP= 1.26D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.678D-02 0.129D-01-0.227D-01 0.100D+00-0.348D+00 0.126D+01 + Coeff: -0.678D-02 0.129D-01-0.227D-01 0.100D+00-0.348D+00 0.126D+01 + Gap= 0.184 Goal= None Shift= 0.000 + RMSDP=1.05D-06 MaxDP=1.89D-05 DE=-1.55D-07 OVMax= 1.08D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -14.8716428416843 Delta-E= -0.000000003742 Rises=F Damp=F + DIIS: error= 9.45D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -14.8716428416843 IErMin= 7 ErrMin= 9.45D-07 + ErrMax= 9.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.99D-12 BMatP= 2.82D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.393D-03-0.767D-03 0.201D-02-0.606D-02 0.515D-01-0.432D+00 + Coeff-Com: 0.139D+01 + Coeff: 0.393D-03-0.767D-03 0.201D-02-0.606D-02 0.515D-01-0.432D+00 + Coeff: 0.139D+01 + Gap= 0.184 Goal= None Shift= 0.000 + RMSDP=3.58D-07 MaxDP=8.55D-06 DE=-3.74D-09 OVMax= 1.99D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -14.8716428418007 Delta-E= -0.000000000116 Rises=F Damp=F + DIIS: error= 3.06D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -14.8716428418007 IErMin= 8 ErrMin= 3.06D-08 + ErrMax= 3.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-14 BMatP= 8.99D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.588D-04 0.115D-03-0.321D-03 0.810D-03-0.828D-02 0.756D-01 + Coeff-Com: -0.262D+00 0.119D+01 + Coeff: -0.588D-04 0.115D-03-0.321D-03 0.810D-03-0.828D-02 0.756D-01 + Coeff: -0.262D+00 0.119D+01 + Gap= 0.184 Goal= None Shift= 0.000 + RMSDP=3.27D-08 MaxDP=5.08D-07 DE=-1.16D-10 OVMax= 8.68D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -14.8716428418010 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 7.45D-09 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -14.8716428418010 IErMin= 9 ErrMin= 7.45D-09 + ErrMax= 7.45D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.43D-16 BMatP= 3.00D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.382D-05 0.668D-05 0.964D-05 0.635D-04 0.824D-03-0.112D-01 + Coeff-Com: 0.415D-01-0.296D+00 0.126D+01 + Coeff: -0.382D-05 0.668D-05 0.964D-05 0.635D-04 0.824D-03-0.112D-01 + Coeff: 0.415D-01-0.296D+00 0.126D+01 + Gap= 0.184 Goal= None Shift= 0.000 + RMSDP=4.73D-09 MaxDP=7.66D-08 DE=-2.74D-13 OVMax= 1.61D-07 + + SCF Done: E(ROHF) = -14.8716428418 A.U. after 9 cycles + NFock= 9 Conv=0.47D-08 -V/T= 1.9994 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.488019467016D+01 PE=-3.794482930128D+01 EE= 6.442861297481D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 07:45:27 2019, MaxMem= 13421772800 cpu: 17.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 7.59D-03 ExpMax= 5.99D+03 ExpMxC= 5.92D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 6.22D-04 + Largest core mixing into a valence orbital is 2.62D-04 + Largest valence mixing into a core orbital is 6.22D-04 + Largest core mixing into a valence orbital is 2.62D-04 + Range of M.O.s used for correlation: 3 92 + NBasis= 92 NAE= 3 NBE= 3 NFC= 2 NFV= 0 + NROrb= 90 NOA= 1 NOB= 1 NVA= 89 NVB= 89 + + **** Warning!!: The largest alpha MO coefficient is 0.43581240D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.43581240D+02 + + Singles contribution to E2= -0.1057580581D-15 + Leave Link 801 at Fri Apr 5 07:45:27 2019, MaxMem= 13421772800 cpu: 8.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 1 LenV= 13421356522 + LASXX= 46404 LTotXX= 46404 LenRXX= 94974 + LTotAB= 48570 MaxLAS= 303660 LenRXY= 0 + NonZer= 141378 LenScr= 720896 LnRSAI= 303660 + LnScr1= 786432 LExtra= 0 Total= 1905962 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 1 LenV= 13421356522 + LASXX= 46404 LTotXX= 46404 LenRXX= 93792 + LTotAB= 47388 MaxLAS= 303660 LenRXY= 0 + NonZer= 140196 LenScr= 720896 LnRSAI= 303660 + LnScr1= 786432 LExtra= 0 Total= 1904780 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.3382184120D-01 E2= -0.2129875561D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1016770299D+01 + E2 = -0.2129875561D-01 EUMP2 = -0.14892941597414D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.14871642842D+02 E(PMP2)= -0.14892941597D+02 + Leave Link 804 at Fri Apr 5 07:45:28 2019, MaxMem= 13421772800 cpu: 7.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=11107983. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.60693838D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.4352548D-03 conv= 1.00D-05. + RLE energy= -0.0206019594 + E3= -0.53490207D-02 EROMP3= -0.14898290618D+02 + E4(SDQ)= -0.26073416D-02 ROMP4(SDQ)= -0.14900897960D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.20578392E-01 E(Corr)= -14.892221234 + NORM(A)= 0.10155481D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.3136332D-02 conv= 1.00D-05. + RLE energy= -0.0209462940 + DE(Corr)= -0.25749733E-01 E(CORR)= -14.897392575 Delta=-5.17D-03 + NORM(A)= 0.10162177D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 7.0929199D-02 conv= 1.00D-05. + RLE energy= -0.0231727650 + DE(Corr)= -0.25941073E-01 E(CORR)= -14.897583915 Delta=-1.91D-04 + NORM(A)= 0.10211190D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.7067443D-02 conv= 1.00D-05. + RLE energy= -0.0041864318 + DE(Corr)= -0.27108236E-01 E(CORR)= -14.898751078 Delta=-1.17D-03 + NORM(A)= 0.10134622D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.6826280D-01 conv= 1.00D-05. + RLE energy= -0.0258389257 + DE(Corr)= -0.16091989E-01 E(CORR)= -14.887734830 Delta= 1.10D-02 + NORM(A)= 0.10288281D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.9465897D-02 conv= 1.00D-05. + RLE energy= -0.0321076559 + DE(Corr)= -0.28602059E-01 E(CORR)= -14.900244901 Delta=-1.25D-02 + NORM(A)= 0.10524817D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.2149268D-03 conv= 1.00D-05. + RLE energy= -0.0315257800 + DE(Corr)= -0.31903351E-01 E(CORR)= -14.903546192 Delta=-3.30D-03 + NORM(A)= 0.10497763D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.2489944D-03 conv= 1.00D-05. + RLE energy= -0.0317144775 + DE(Corr)= -0.31608787E-01 E(CORR)= -14.903251629 Delta= 2.95D-04 + NORM(A)= 0.10506430D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.9176710D-04 conv= 1.00D-05. + RLE energy= -0.0317112582 + DE(Corr)= -0.31706656E-01 E(CORR)= -14.903349498 Delta=-9.79D-05 + NORM(A)= 0.10506256D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.1369653D-04 conv= 1.00D-05. + RLE energy= -0.0316994518 + DE(Corr)= -0.31705743E-01 E(CORR)= -14.903348585 Delta= 9.13D-07 + NORM(A)= 0.10505669D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.5587623D-05 conv= 1.00D-05. + RLE energy= -0.0316992526 + DE(Corr)= -0.31699345E-01 E(CORR)= -14.903342187 Delta= 6.40D-06 + NORM(A)= 0.10505660D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.5914446D-06 conv= 1.00D-05. + RLE energy= -0.0316994343 + DE(Corr)= -0.31699382E-01 E(CORR)= -14.903342224 Delta=-3.70D-08 + NORM(A)= 0.10505666D+01 + CI/CC converged in 12 iterations to DelEn=-3.70D-08 Conv= 1.00D-07 ErrA1= 5.59D-06 Conv= 1.00D-05 + Largest amplitude= 8.32D-02 + Time for triples= 0.04 seconds. + T4(CCSD)= 0.00000000D+00 + T5(CCSD)= 0.00000000D+00 + CCSD(T)= -0.14903342224D+02 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 07:45:33 2019, MaxMem= 13421772800 cpu: 130.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGG) (SGU) (SGG) + Virtual (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) + (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) + (DLTG) (SGG) (PIU) (PIU) (SGU) (SGG) (DLTU) (DLTU) + (PIG) (PIG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) + (SGU) (DLTG) (DLTG) (PHIU) (PHIU) (PIU) (PIU) + (DLTU) (DLTU) (SGG) (DLTG) (DLTG) (PHIG) (PHIG) + (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (DLTU) (DLTU) + (SGU) (PIG) (PIG) (PIU) (PIU) (PIG) (PIG) (SGU) + (SGG) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) + (PIG) (PIG) (DLTG) (DLTG) (PHIU) (PHIU) (SGU) + (PHIG) (PHIG) (SGG) (PIU) (PIU) (DLTU) (DLTU) + (SGU) (PIG) (PIG) (SGG) (SGU) + The electronic state is 1-SGG. + Alpha occ. eigenvalues -- -2.45439 -2.45412 -0.18095 + Alpha virt. eigenvalues -- 0.00259 0.01264 0.01532 0.01532 0.01927 + Alpha virt. eigenvalues -- 0.02546 0.02546 0.03434 0.04498 0.04588 + Alpha virt. eigenvalues -- 0.04588 0.05250 0.07348 0.07348 0.10349 + Alpha virt. eigenvalues -- 0.10461 0.10461 0.12379 0.12616 0.12616 + Alpha virt. eigenvalues -- 0.13072 0.13243 0.13498 0.13498 0.14721 + Alpha virt. eigenvalues -- 0.14721 0.15012 0.15012 0.21601 0.21601 + Alpha virt. eigenvalues -- 0.22197 0.24899 0.30441 0.31068 0.31068 + Alpha virt. eigenvalues -- 0.31354 0.31354 0.32275 0.32275 0.35120 + Alpha virt. eigenvalues -- 0.35120 0.35580 0.35588 0.35588 0.37211 + Alpha virt. eigenvalues -- 0.37211 0.37456 0.38870 0.38870 0.41032 + Alpha virt. eigenvalues -- 0.41032 0.42307 0.46329 0.46329 0.50166 + Alpha virt. eigenvalues -- 0.50396 0.50396 0.55113 0.55113 0.59749 + Alpha virt. eigenvalues -- 0.59749 0.61624 0.79109 0.79514 0.79514 + Alpha virt. eigenvalues -- 0.81171 0.81420 0.81420 0.84898 0.84898 + Alpha virt. eigenvalues -- 0.89785 0.89785 0.91030 0.91030 0.92894 + Alpha virt. eigenvalues -- 0.92894 0.94730 0.98623 0.98623 1.01356 + Alpha virt. eigenvalues -- 1.02041 1.02041 1.10254 1.10254 1.18666 + Alpha virt. eigenvalues -- 1.24771 1.24771 2.96409 3.40212 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGG)--O (SGU)--O (SGG)--O (SGU)--V (SGG)--V + Eigenvalues -- -2.45439 -2.45412 -0.18095 0.00259 0.01264 + 1 1 Li 1S 0.53741 0.53724 -0.08725 -0.03592 0.01276 + 2 2S -0.19891 -0.20026 0.11547 0.04840 -0.01902 + 3 3S -0.00944 0.00293 0.31179 0.09434 -0.19640 + 4 4S 0.00563 0.01838 0.26893 -0.13087 -0.32101 + 5 5S -0.00001 -0.00871 0.00990 5.59006 0.77928 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 + 78 12D-2 0.00000 0.00000 0.00000 0.00000 + 79 13F 0 0.00038 0.00019 0.00019 0.00000 + 80 13F+1 0.00000 0.00000 0.00000 0.00000 + 81 13F-1 0.00000 0.00000 0.00000 0.00000 + 82 13F+2 0.00000 0.00000 0.00000 0.00000 + 83 13F-2 0.00000 0.00000 0.00000 0.00000 + 84 13F+3 0.00000 0.00000 0.00000 0.00000 + 85 13F-3 0.00000 0.00000 0.00000 0.00000 + 86 14F 0 0.00049 0.00025 0.00025 0.00000 + 87 14F+1 0.00000 0.00000 0.00000 0.00000 + 88 14F-1 0.00000 0.00000 0.00000 0.00000 + 89 14F+2 0.00000 0.00000 0.00000 0.00000 + 90 14F-2 0.00000 0.00000 0.00000 0.00000 + 91 14F+3 0.00000 0.00000 0.00000 0.00000 + 92 14F-3 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Li 2.591540 0.408460 + 2 Li 0.408460 2.591540 + Atomic-Atomic Spin Densities. + 1 2 + 1 Li 0.000000 0.000000 + 2 Li 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Li 0.000000 0.000000 + 2 Li 0.000000 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Li 0.000000 0.000000 + 2 Li 0.000000 0.000000 + Electronic spatial extent (au): = 66.3971 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -16.8446 YY= -16.8446 ZZ= -2.2630 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -4.8605 YY= -4.8605 ZZ= 9.7210 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -90.6462 YYYY= -90.6462 ZZZZ= -113.2354 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -30.2154 XXZZ= -39.8275 YYZZ= -39.8275 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.750130491837D+00 E-N=-3.794482935604D+01 KE= 1.488019467016D+01 + Symmetry AG KE= 7.654871756165D+00 + Symmetry B1G KE= 4.123496143144D-53 + Symmetry B2G KE= 2.167140661908D-31 + Symmetry B3G KE= 2.167140661908D-31 + Symmetry AU KE= 1.165277404017D-53 + Symmetry B1U KE= 7.225322913991D+00 + Symmetry B2U KE= 7.817433082665D-34 + Symmetry B3U KE= 7.817433082665D-34 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -2.454390 3.609798 + 2 (SGU)--O -2.454117 3.612661 + 3 (SGG)--O -0.180949 0.217638 + 4 (SGU)--V 0.002590 0.059293 + 5 (SGG)--V 0.012635 0.023755 + 6 (PIU)--V 0.015318 0.025247 + 7 (PIU)--V 0.015318 0.025247 + 8 (SGU)--V 0.019268 0.047749 + 9 (PIG)--V 0.025457 0.027032 + 10 (PIG)--V 0.025457 0.027032 + 11 (SGG)--V 0.034336 0.039253 + 12 (SGU)--V 0.044977 0.079376 + 13 (PIU)--V 0.045884 0.080487 + 14 (PIU)--V 0.045884 0.080487 + 15 (SGG)--V 0.052498 0.094366 + 16 (PIG)--V 0.073476 0.087694 + 17 (PIG)--V 0.073476 0.087694 + 18 (SGU)--V 0.103494 0.164663 + 19 (DLTG)--V 0.104613 0.106007 + 20 (DLTG)--V 0.104613 0.106007 + 21 (SGG)--V 0.123788 0.181317 + 22 (PIU)--V 0.126162 0.150332 + 23 (PIU)--V 0.126162 0.150332 + 24 (SGU)--V 0.130719 0.144672 + 25 (SGG)--V 0.132434 0.198081 + 26 (DLTU)--V 0.134985 0.138295 + 27 (DLTU)--V 0.134985 0.138295 + 28 (PIG)--V 0.147214 0.178491 + 29 (PIG)--V 0.147214 0.178491 + 30 (PIU)--V 0.150123 0.189714 + 31 (PIU)--V 0.150123 0.189714 + 32 (PIG)--V 0.216010 0.271149 + 33 (PIG)--V 0.216010 0.271149 + 34 (SGU)--V 0.221973 0.323752 + 35 (SGG)--V 0.248993 0.393733 + 36 (SGU)--V 0.304407 0.386837 + 37 (DLTG)--V 0.310683 0.333585 + 38 (DLTG)--V 0.310683 0.333585 + 39 (PHIU)--V 0.313538 0.315313 + 40 (PHIU)--V 0.313538 0.315313 + 41 (PIU)--V 0.322747 0.362401 + 42 (PIU)--V 0.322747 0.362401 + 43 (DLTU)--V 0.351203 0.378820 + 44 (DLTU)--V 0.351203 0.378820 + 45 (SGG)--V 0.355804 0.451542 + 46 (DLTG)--V 0.355878 0.366978 + 47 (DLTG)--V 0.355878 0.366978 + 48 (PHIG)--V 0.372113 0.378897 + 49 (PHIG)--V 0.372113 0.378897 + 50 (SGG)--V 0.374556 0.413023 + 51 (PIG)--V 0.388703 0.416066 + 52 (PIG)--V 0.388703 0.416066 + 53 (PIU)--V 0.410323 0.490164 + 54 (PIU)--V 0.410323 0.490164 + 55 (SGU)--V 0.423073 0.493945 + 56 (DLTU)--V 0.463295 0.475375 + 57 (DLTU)--V 0.463295 0.475375 + 58 (SGU)--V 0.501658 0.786225 + 59 (PIG)--V 0.503959 0.749654 + 60 (PIG)--V 0.503959 0.749654 + 61 (PIU)--V 0.551134 0.805563 + 62 (PIU)--V 0.551134 0.805563 + 63 (PIG)--V 0.597491 0.678196 + 64 (PIG)--V 0.597491 0.678196 + 65 (SGU)--V 0.616237 0.921526 + 66 (SGG)--V 0.791087 1.054284 + 67 (PIU)--V 0.795137 0.900124 + 68 (PIU)--V 0.795137 0.900124 + 69 (SGG)--V 0.811706 1.119390 + 70 (DLTG)--V 0.814202 0.918970 + 71 (DLTG)--V 0.814202 0.918970 + 72 (DLTU)--V 0.848982 0.965325 + 73 (DLTU)--V 0.848982 0.965325 + 74 (PIG)--V 0.897851 1.018869 + 75 (PIG)--V 0.897851 1.018869 + 76 (DLTG)--V 0.910303 0.981873 + 77 (DLTG)--V 0.910303 0.981873 + 78 (PHIU)--V 0.928939 0.990965 + 79 (PHIU)--V 0.928939 0.990965 + 80 (SGU)--V 0.947296 1.072478 + 81 (PHIG)--V 0.986226 1.052362 + 82 (PHIG)--V 0.986226 1.052362 + 83 (SGG)--V 1.013559 1.155543 + 84 (PIU)--V 1.020414 1.108198 + 85 (PIU)--V 1.020414 1.108198 + 86 (DLTU)--V 1.102537 1.177651 + 87 (DLTU)--V 1.102537 1.177651 + 88 (SGU)--V 1.186661 1.501776 + 89 (PIG)--V 1.247707 1.370075 + 90 (PIG)--V 1.247707 1.370075 + 91 (SGG)--V 2.964086 7.471663 + 92 (SGU)--V 3.402125 8.184673 + Total kinetic energy from orbitals= 1.488019467016D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Li(7) 0.00000 0.00000 0.00000 0.00000 + 2 Li(7) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Li(7) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 Li(7) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 07:45:34 2019, MaxMem= 13421772800 cpu: 6.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\Li2\LOOS\05-Apr-2019\ + 0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\Li\Li,1,2.721279 + 87\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-14.8716428\MP2=-14.892941 + 6\MP3=-14.8982906\PUHF=-14.8716428\PMP2-0=-14.8929416\MP4SDQ=-14.90089 + 8\CCSD=-14.9033422\CCSD(T)=-14.9033422\RMSD=4.732e-09\PG=D*H [C*(Li1.L + i1)]\\@ + + + Statistics are no substitute for judgment. + -- Henry Clay + Job cpu time: 0 days 0 hours 3 minutes 9.2 seconds. + File lengths (MBytes): RWF= 57 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 07:45:34 2019. diff --git a/G09/Large_core/Molecules/avtz/LiF.out b/G09/Large_core/Molecules/avtz/LiF.out new file mode 100644 index 0000000..b103413 --- /dev/null +++ b/G09/Large_core/Molecules/avtz/LiF.out @@ -0,0 +1,5506 @@ + Entering Gaussian System, Link 0=g09 + Input=LiF.inp + Output=LiF.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-129279.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 129280. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 07:45:34 2019, MaxMem= 13421772800 cpu: 1.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Li + F 1 LiF + Variables: + LiF 1.5636 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 7 19 + AtmWgt= 7.0160045 18.9984033 + NucSpn= 3 1 + AtZEff= 0.0000000 0.0000000 + NQMom= -4.0100000 0.0000000 + NMagM= 3.2564240 2.6288670 + AtZNuc= 3.0000000 9.0000000 + Leave Link 101 at Fri Apr 5 07:45:34 2019, MaxMem= 13421772800 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 0.000000 + 2 9 0 0.000000 0.000000 1.563596 + --------------------------------------------------------------------- + Stoichiometry FLi + Framework group C*V[C*(LiF)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 -1.172697 + 2 9 0 0.000000 0.000000 0.390899 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 40.3436578 40.3436578 + Leave Link 202 at Fri Apr 5 07:45:34 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 62 were deleted. + AO basis set (Overlap normalization): + Atom Li1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 -2.216075670803 + 0.5988000000D+04 0.1746665620D-03 + 0.8989000000D+03 0.1348687098D-02 + 0.2059000000D+03 0.6961571010D-02 + 0.5924000000D+02 0.2742024687D-01 + 0.1987000000D+02 0.8698793269D-01 + 0.7406000000D+01 0.2118377189D+00 + 0.2930000000D+01 0.3948138846D+00 + 0.1189000000D+01 0.4034615581D+00 + Atom Li1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -2.216075670803 + 0.2059000000D+03 0.6657355503D-04 + 0.5924000000D+02 -0.3177819442D-03 + 0.1987000000D+02 -0.8127802512D-03 + 0.7406000000D+01 -0.1693763873D-01 + 0.2930000000D+01 -0.5309571794D-01 + 0.1189000000D+01 -0.3079847608D+00 + 0.4798000000D+00 -0.6765232842D+00 + Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -2.216075670803 + 0.7509000000D-01 0.1000000000D+01 + Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -2.216075670803 + 0.2832000000D-01 0.1000000000D+01 + Atom Li1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 -2.216075670803 + 0.7594920000D-02 0.1000000000D+01 + Atom Li1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 -2.216075670803 + 0.3266000000D+01 0.3554468856D-01 + 0.6511000000D+00 0.1957964548D+00 + 0.1696000000D+00 0.8639954123D+00 + Atom Li1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 -2.216075670803 + 0.5578000000D-01 0.1000000000D+01 + Atom Li1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 -2.216075670803 + 0.2050000000D-01 0.1000000000D+01 + Atom Li1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 -2.216075670803 + 0.9101490000D-02 0.1000000000D+01 + Atom Li1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 -2.216075670803 + 0.1874000000D+00 0.1000000000D+01 + Atom Li1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 -2.216075670803 + 0.8010000000D-01 0.1000000000D+01 + Atom Li1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 -2.216075670803 + 0.3676776000D-01 0.1000000000D+01 + Atom Li1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 -2.216075670803 + 0.1829000000D+00 0.1000000000D+01 + Atom Li1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 -2.216075670803 + 0.8078950000D-01 0.1000000000D+01 + Atom F2 Shell 15 S 7 bf 47 - 47 0.000000000000 0.000000000000 0.738691890268 + 0.1950000000D+05 0.5190024441D-03 + 0.2923000000D+04 0.4015781354D-02 + 0.6645000000D+03 0.2067746110D-01 + 0.1875000000D+03 0.8086901703D-01 + 0.6062000000D+02 0.2358075463D+00 + 0.2142000000D+02 0.4425823060D+00 + 0.7950000000D+01 0.3569628672D+00 + Atom F2 Shell 16 S 6 bf 48 - 48 0.000000000000 0.000000000000 0.738691890268 + 0.6645000000D+03 -0.3735980873D-04 + 0.1875000000D+03 -0.1277472297D-02 + 0.6062000000D+02 -0.1082201399D-01 + 0.2142000000D+02 -0.7004820894D-01 + 0.7950000000D+01 -0.1697466078D+00 + 0.8815000000D+00 0.1073026608D+01 + Atom F2 Shell 17 S 1 bf 49 - 49 0.000000000000 0.000000000000 0.738691890268 + 0.2257000000D+01 0.1000000000D+01 + Atom F2 Shell 18 S 1 bf 50 - 50 0.000000000000 0.000000000000 0.738691890268 + 0.3041000000D+00 0.1000000000D+01 + Atom F2 Shell 19 S 1 bf 51 - 51 0.000000000000 0.000000000000 0.738691890268 + 0.9158000000D-01 0.1000000000D+01 + Atom F2 Shell 20 P 3 bf 52 - 54 0.000000000000 0.000000000000 0.738691890268 + 0.4388000000D+02 0.4190462069D-01 + 0.9926000000D+01 0.2626978417D+00 + 0.2930000000D+01 0.7977593735D+00 + Atom F2 Shell 21 P 1 bf 55 - 57 0.000000000000 0.000000000000 0.738691890268 + 0.9132000000D+00 0.1000000000D+01 + Atom F2 Shell 22 P 1 bf 58 - 60 0.000000000000 0.000000000000 0.738691890268 + 0.2672000000D+00 0.1000000000D+01 + Atom F2 Shell 23 P 1 bf 61 - 63 0.000000000000 0.000000000000 0.738691890268 + 0.7361000000D-01 0.1000000000D+01 + Atom F2 Shell 24 D 1 bf 64 - 68 0.000000000000 0.000000000000 0.738691890268 + 0.3107000000D+01 0.1000000000D+01 + Atom F2 Shell 25 D 1 bf 69 - 73 0.000000000000 0.000000000000 0.738691890268 + 0.8550000000D+00 0.1000000000D+01 + Atom F2 Shell 26 D 1 bf 74 - 78 0.000000000000 0.000000000000 0.738691890268 + 0.2920000000D+00 0.1000000000D+01 + Atom F2 Shell 27 F 1 bf 79 - 85 0.000000000000 0.000000000000 0.738691890268 + 0.1917000000D+01 0.1000000000D+01 + Atom F2 Shell 28 F 1 bf 86 - 92 0.000000000000 0.000000000000 0.738691890268 + 0.7240000000D+00 0.1000000000D+01 + There are 48 symmetry adapted cartesian basis functions of A1 symmetry. + There are 10 symmetry adapted cartesian basis functions of A2 symmetry. + There are 26 symmetry adapted cartesian basis functions of B1 symmetry. + There are 26 symmetry adapted cartesian basis functions of B2 symmetry. + There are 38 symmetry adapted basis functions of A1 symmetry. + There are 10 symmetry adapted basis functions of A2 symmetry. + There are 22 symmetry adapted basis functions of B1 symmetry. + There are 22 symmetry adapted basis functions of B2 symmetry. + 92 basis functions, 146 primitive gaussians, 110 cartesian basis functions + 6 alpha electrons 6 beta electrons + nuclear repulsion energy 9.1377746107 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 07:45:34 2019, MaxMem= 13421772800 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 92 RedAO= T EigKep= 2.04D-03 NBF= 38 10 22 22 + NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 38 10 22 22 + Leave Link 302 at Fri Apr 5 07:45:34 2019, MaxMem= 13421772800 cpu: 4.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 07:45:34 2019, MaxMem= 13421772800 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 7.59D-03 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -107.020202984975 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) + (PI) (PI) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) + (SG) (PHI) (PHI) (SG) (PI) (PI) (PI) (PI) (SG) + (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) + (PHI) (PHI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) + (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) + (PI) (PI) (PHI) (PHI) (SG) (DLTA) (DLTA) (PI) + (PI) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) + (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Fri Apr 5 07:45:35 2019, MaxMem= 13421772800 cpu: 5.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11561144. + IVT= 58370 IEndB= 58370 NGot= 13421772800 MDV= 13417026405 + LenX= 13417026405 LenY= 13417013864 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -106.897328857502 + DIIS: error= 5.28D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -106.897328857502 IErMin= 1 ErrMin= 5.28D-02 + ErrMax= 5.28D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-01 BMatP= 2.15D-01 + IDIUse=3 WtCom= 4.72D-01 WtEn= 5.28D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.323 Goal= None Shift= 0.000 + GapD= 0.323 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=3.02D-03 MaxDP=6.03D-02 OVMax= 1.32D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -106.942293086346 Delta-E= -0.044964228844 Rises=F Damp=T + DIIS: error= 2.63D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -106.942293086346 IErMin= 2 ErrMin= 2.63D-02 + ErrMax= 2.63D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-02 BMatP= 2.15D-01 + IDIUse=3 WtCom= 7.37D-01 WtEn= 2.63D-01 + Coeff-Com: -0.269D+00 0.127D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.198D+00 0.120D+01 + Gap= 0.473 Goal= None Shift= 0.000 + RMSDP=8.73D-04 MaxDP=2.69D-02 DE=-4.50D-02 OVMax= 5.96D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -106.982712766475 Delta-E= -0.040419680129 Rises=F Damp=F + DIIS: error= 3.29D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -106.982712766475 IErMin= 3 ErrMin= 3.29D-03 + ErrMax= 3.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-04 BMatP= 2.84D-02 + IDIUse=3 WtCom= 9.67D-01 WtEn= 3.29D-02 + Coeff-Com: -0.587D-01 0.657D-01 0.993D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.568D-01 0.635D-01 0.993D+00 + Gap= 0.466 Goal= None Shift= 0.000 + RMSDP=1.26D-04 MaxDP=3.47D-03 DE=-4.04D-02 OVMax= 4.43D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -106.982958607501 Delta-E= -0.000245841025 Rises=F Damp=F + DIIS: error= 2.57D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -106.982958607501 IErMin= 4 ErrMin= 2.57D-04 + ErrMax= 2.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-06 BMatP= 4.39D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.57D-03 + Coeff-Com: 0.137D-01-0.203D-01-0.177D+00 0.118D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.136D-01-0.202D-01-0.176D+00 0.118D+01 + Gap= 0.466 Goal= None Shift= 0.000 + RMSDP=2.21D-05 MaxDP=5.53D-04 DE=-2.46D-04 OVMax= 9.29D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -106.982961563205 Delta-E= -0.000002955704 Rises=F Damp=F + DIIS: error= 3.09D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -106.982961563205 IErMin= 5 ErrMin= 3.09D-05 + ErrMax= 3.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.77D-08 BMatP= 2.34D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.144D-02-0.177D-02-0.182D-01-0.472D-01 0.107D+01 + Coeff: 0.144D-02-0.177D-02-0.182D-01-0.472D-01 0.107D+01 + Gap= 0.466 Goal= None Shift= 0.000 + RMSDP=3.57D-06 MaxDP=9.90D-05 DE=-2.96D-06 OVMax= 2.80D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -106.982961738147 Delta-E= -0.000000174942 Rises=F Damp=F + DIIS: error= 9.58D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -106.982961738147 IErMin= 6 ErrMin= 9.58D-06 + ErrMax= 9.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.09D-09 BMatP= 9.77D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.807D-03 0.112D-02 0.110D-01-0.351D-01-0.348D+00 0.137D+01 + Coeff: -0.807D-03 0.112D-02 0.110D-01-0.351D-01-0.348D+00 0.137D+01 + Gap= 0.466 Goal= None Shift= 0.000 + RMSDP=1.59D-06 MaxDP=4.12D-05 DE=-1.75D-07 OVMax= 1.23D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -106.982961756425 Delta-E= -0.000000018278 Rises=F Damp=F + DIIS: error= 1.32D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -106.982961756425 IErMin= 7 ErrMin= 1.32D-06 + ErrMax= 1.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.06D-11 BMatP= 6.09D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.131D-03-0.177D-03-0.214D-02 0.982D-02 0.413D-01-0.270D+00 + Coeff-Com: 0.122D+01 + Coeff: 0.131D-03-0.177D-03-0.214D-02 0.982D-02 0.413D-01-0.270D+00 + Coeff: 0.122D+01 + Gap= 0.466 Goal= None Shift= 0.000 + RMSDP=2.01D-07 MaxDP=6.14D-06 DE=-1.83D-08 OVMax= 1.13D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -106.982961756619 Delta-E= -0.000000000193 Rises=F Damp=F + DIIS: error= 1.13D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -106.982961756619 IErMin= 8 ErrMin= 1.13D-07 + ErrMax= 1.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-13 BMatP= 9.06D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.862D-05 0.114D-04 0.179D-03-0.960D-03-0.163D-02 0.192D-01 + Coeff-Com: -0.170D+00 0.115D+01 + Coeff: -0.862D-05 0.114D-04 0.179D-03-0.960D-03-0.163D-02 0.192D-01 + Coeff: -0.170D+00 0.115D+01 + Gap= 0.466 Goal= None Shift= 0.000 + RMSDP=1.88D-08 MaxDP=4.29D-07 DE=-1.93D-10 OVMax= 9.00D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -106.982961756620 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 1.70D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -106.982961756620 IErMin= 9 ErrMin= 1.70D-08 + ErrMax= 1.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-14 BMatP= 5.73D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.145D-05-0.181D-05-0.403D-04 0.220D-03 0.292D-03-0.446D-02 + Coeff-Com: 0.502D-01-0.419D+00 0.137D+01 + Coeff: 0.145D-05-0.181D-05-0.403D-04 0.220D-03 0.292D-03-0.446D-02 + Coeff: 0.502D-01-0.419D+00 0.137D+01 + Gap= 0.466 Goal= None Shift= 0.000 + RMSDP=2.70D-09 MaxDP=5.99D-08 DE=-1.85D-12 OVMax= 1.86D-07 + + SCF Done: E(ROHF) = -106.982961757 A.U. after 9 cycles + NFock= 9 Conv=0.27D-08 -V/T= 2.0004 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.069355250283D+02 PE=-2.764145808615D+02 EE= 5.335831946584D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 07:45:36 2019, MaxMem= 13421772800 cpu: 18.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 7.59D-03 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 8.39D-04 + Largest core mixing into a valence orbital is 2.49D-04 + Largest valence mixing into a core orbital is 8.39D-04 + Largest core mixing into a valence orbital is 2.49D-04 + Range of M.O.s used for correlation: 3 92 + NBasis= 92 NAE= 6 NBE= 6 NFC= 2 NFV= 0 + NROrb= 90 NOA= 4 NOB= 4 NVA= 86 NVB= 86 + + **** Warning!!: The largest alpha MO coefficient is 0.11181403D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.11181403D+02 + + Singles contribution to E2= -0.1807311677D-14 + Leave Link 801 at Fri Apr 5 07:45:36 2019, MaxMem= 13421772800 cpu: 9.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 4 LenV= 13421358197 + LASXX= 356973 LTotXX= 356973 LenRXX= 356973 + LTotAB= 372389 MaxLAS= 2197800 LenRXY= 2197800 + NonZer= 2303640 LenScr= 3932160 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 6486933 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 4 LenV= 13421358197 + LASXX= 356973 LTotXX= 356973 LenRXX= 2197800 + LTotAB= 339707 MaxLAS= 2197800 LenRXY= 339707 + NonZer= 2303640 LenScr= 3932160 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 6469667 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.8150057317D-02 E2= -0.3773682618D-01 + alpha-beta T2 = 0.4221485945D-01 E2= -0.2115098753D+00 + beta-beta T2 = 0.8150057317D-02 E2= -0.3773682618D-01 + ANorm= 0.1028841569D+01 + E2 = -0.2869835276D+00 EUMP2 = -0.10726994528425D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.10698296176D+03 E(PMP2)= -0.10726994528D+03 + Leave Link 804 at Fri Apr 5 07:45:38 2019, MaxMem= 13421772800 cpu: 50.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=11504248. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + MP4(R+Q)= -0.43417403D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.5881190D-02 conv= 1.00D-05. + RLE energy= -0.2840626057 + E3= 0.72926972D-02 EROMP3= -0.10726265259D+03 + E4(SDQ)= -0.54834387D-02 ROMP4(SDQ)= -0.10726813603D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.28403257 E(Corr)= -107.26699433 + NORM(A)= 0.10280597D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.8840855D-01 conv= 1.00D-05. + RLE energy= -0.2824534057 + DE(Corr)= -0.27653447 E(CORR)= -107.25949622 Delta= 7.50D-03 + NORM(A)= 0.10273954D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.3889446D-01 conv= 1.00D-05. + RLE energy= -0.2834691003 + DE(Corr)= -0.27805192 E(CORR)= -107.26101368 Delta=-1.52D-03 + NORM(A)= 0.10278580D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.1225683D-01 conv= 1.00D-05. + RLE energy= -0.2827249582 + DE(Corr)= -0.27921231 E(CORR)= -107.26217406 Delta=-1.16D-03 + NORM(A)= 0.10317665D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.0440736D-01 conv= 1.00D-05. + RLE energy= -0.2834659280 + DE(Corr)= -0.28686739 E(CORR)= -107.26982915 Delta=-7.66D-03 + NORM(A)= 0.10295670D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 6.1798711D-03 conv= 1.00D-05. + RLE energy= -0.2833722645 + DE(Corr)= -0.28319923 E(CORR)= -107.26616099 Delta= 3.67D-03 + NORM(A)= 0.10296888D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.4167693D-03 conv= 1.00D-05. + RLE energy= -0.2833534008 + DE(Corr)= -0.28335183 E(CORR)= -107.26631359 Delta=-1.53D-04 + NORM(A)= 0.10297082D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 5.8198145D-04 conv= 1.00D-05. + RLE energy= -0.2833564248 + DE(Corr)= -0.28335950 E(CORR)= -107.26632126 Delta=-7.67D-06 + NORM(A)= 0.10297133D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.6868113D-04 conv= 1.00D-05. + RLE energy= -0.2833563134 + DE(Corr)= -0.28335572 E(CORR)= -107.26631747 Delta= 3.79D-06 + NORM(A)= 0.10297167D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.3377944D-04 conv= 1.00D-05. + RLE energy= -0.2833555376 + DE(Corr)= -0.28335664 E(CORR)= -107.26631839 Delta=-9.18D-07 + NORM(A)= 0.10297159D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 3.8497585D-05 conv= 1.00D-05. + RLE energy= -0.2833562907 + DE(Corr)= -0.28335635 E(CORR)= -107.26631811 Delta= 2.82D-07 + NORM(A)= 0.10297154D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.6884769D-05 conv= 1.00D-05. + RLE energy= -0.2833560409 + DE(Corr)= -0.28335601 E(CORR)= -107.26631777 Delta= 3.44D-07 + NORM(A)= 0.10297154D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.2271271D-05 conv= 1.00D-05. + RLE energy= -0.2833560659 + DE(Corr)= -0.28335614 E(CORR)= -107.26631790 Delta=-1.29D-07 + NORM(A)= 0.10297153D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 4.9064898D-06 conv= 1.00D-05. + RLE energy= -0.2833561100 + DE(Corr)= -0.28335611 E(CORR)= -107.26631786 Delta= 3.14D-08 + NORM(A)= 0.10297153D+01 + CI/CC converged in 14 iterations to DelEn= 3.14D-08 Conv= 1.00D-07 ErrA1= 4.91D-06 Conv= 1.00D-05 + Largest amplitude= 1.96D-02 + Time for triples= 6763.58 seconds. + T4(CCSD)= -0.97430705D-02 + T5(CCSD)= 0.86326795D-03 + CCSD(T)= -0.10727519767D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 07:50:50 2019, MaxMem= 13421772800 cpu: 7189.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) (PHI) (PHI) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) (PI) (PI) (PI) (PI) (SG) + (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PHI) (PHI) + (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (SG) + (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) + (DLTA) (PHI) (PHI) (SG) (DLTA) (DLTA) (PI) (PI) + (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) + (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -26.11494 -2.43458 -1.37950 -0.49991 -0.47614 + 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Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -12.7671 XYY= 0.0000 + XXY= 0.0000 XXZ= -1.6896 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.6896 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -5.9942 YYYY= -5.9942 ZZZZ= -5.4979 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -1.9981 XXZZ= -3.3454 YYZZ= -3.3454 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 9.137774610674D+00 E-N=-2.764145806637D+02 KE= 1.069355250283D+02 + Symmetry A1 KE= 9.544605282234D+01 + Symmetry A2 KE=-1.491410568061D-51 + Symmetry B1 KE= 5.744736102992D+00 + Symmetry B2 KE= 5.744736102992D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -26.114936 37.241123 + 2 O -2.434583 3.589016 + 3 O -1.379503 3.890512 + 4 O -0.499907 3.002375 + 5 O -0.476139 2.872368 + 6 O -0.476139 2.872368 + 7 V -0.010225 0.054217 + 8 V 0.016529 0.024776 + 9 V 0.016529 0.024776 + 10 V 0.022478 0.059104 + 11 V 0.029850 0.043935 + 12 V 0.054926 0.095319 + 13 V 0.054926 0.095319 + 14 V 0.074161 0.113628 + 15 V 0.103261 0.113712 + 16 V 0.103261 0.113712 + 17 V 0.114055 0.128324 + 18 V 0.114055 0.128324 + 19 V 0.114056 0.138824 + 20 V 0.148285 0.220121 + 21 V 0.164403 0.287146 + 22 V 0.164403 0.287146 + 23 V 0.233768 0.426002 + 24 V 0.303478 0.344490 + 25 V 0.303478 0.344490 + 26 V 0.307171 0.341482 + 27 V 0.307171 0.341482 + 28 V 0.313406 0.356381 + 29 V 0.319038 0.335558 + 30 V 0.319038 0.335558 + 31 V 0.328970 0.448105 + 32 V 0.342288 0.342372 + 33 V 0.342288 0.342372 + 34 V 0.351319 0.471163 + 35 V 0.351319 0.471163 + 36 V 0.389676 0.530119 + 37 V 0.456497 0.548720 + 38 V 0.456497 0.548720 + 39 V 0.486250 0.801441 + 40 V 0.486250 0.801441 + 41 V 0.563753 0.974659 + 42 V 0.733760 1.167966 + 43 V 0.812803 0.942973 + 44 V 0.812803 0.942973 + 45 V 0.823732 0.973093 + 46 V 0.823732 0.973093 + 47 V 0.881549 1.173285 + 48 V 0.939569 1.016206 + 49 V 0.939569 1.016206 + 50 V 0.940667 1.008779 + 51 V 0.940667 1.008779 + 52 V 1.067765 1.441641 + 53 V 1.067765 1.441641 + 54 V 1.157622 2.014833 + 55 V 1.182075 1.198706 + 56 V 1.182075 1.198706 + 57 V 1.187895 1.481660 + 58 V 1.258520 1.763430 + 59 V 1.258520 1.763430 + 60 V 1.714000 3.287266 + 61 V 1.743953 2.635878 + 62 V 1.743953 2.635878 + 63 V 2.257985 4.641328 + 64 V 2.930261 4.025964 + 65 V 3.045568 3.512405 + 66 V 3.045568 3.512405 + 67 V 3.057821 3.574672 + 68 V 3.057821 3.574672 + 69 V 3.072908 3.115735 + 70 V 3.072908 3.115735 + 71 V 3.234843 4.101132 + 72 V 3.260897 3.469342 + 73 V 3.260897 3.469342 + 74 V 3.438407 3.881122 + 75 V 3.438407 3.881122 + 76 V 4.306820 8.274677 + 77 V 5.638317 12.283186 + 78 V 5.638317 12.283186 + 79 V 5.881007 12.368656 + 80 V 8.992187 10.162716 + 81 V 8.992187 10.162716 + 82 V 9.071528 10.288383 + 83 V 9.071528 10.288383 + 84 V 9.102084 10.438228 + 85 V 9.102084 10.438228 + 86 V 9.170671 10.701711 + 87 V 9.539052 12.872283 + 88 V 9.539052 12.872283 + 89 V 9.603510 12.950957 + 90 V 9.634881 12.880725 + 91 V 9.634881 12.880725 + 92 V 12.119060 36.340986 + Total kinetic energy from orbitals= 1.069355250283D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Li(7) 0.00000 0.00000 0.00000 0.00000 + 2 F(19) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Li(7) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 07:50:50 2019, MaxMem= 13421772800 cpu: 6.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\F1Li1\LOOS\05-Apr-201 + 9\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\Li\F,1,1.56359 + 565\\Version=ES64L-G09RevD.01\State=1-SG\HF=-106.9829618\MP2=-107.2699 + 453\MP3=-107.2626526\PUHF=-106.9829618\PMP2-0=-107.2699453\MP4SDQ=-107 + .268136\CCSD=-107.2663179\CCSD(T)=-107.2751977\RMSD=2.695e-09\PG=C*V [ + C*(Li1F1)]\\@ + + + THERE IS SOMETHING FASCINATING ABOUT SCIENCE. + ONE GETS SUCH WHOLESALE CONJECTURE OUT OF SUCH TRIFLING INVESTMENTS. + + -- MARK TWAIN + Job cpu time: 0 days 2 hours 1 minutes 33.6 seconds. + File lengths (MBytes): RWF= 149 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 07:50:50 2019. diff --git a/G09/Large_core/Molecules/avtz/LiH.out b/G09/Large_core/Molecules/avtz/LiH.out new file mode 100644 index 0000000..1d22ec2 --- /dev/null +++ b/G09/Large_core/Molecules/avtz/LiH.out @@ -0,0 +1,3446 @@ + Entering Gaussian System, Link 0=g09 + Input=LiH.inp + Output=LiH.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-129600.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 129601. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 07:50:50 2019, MaxMem= 13421772800 cpu: 1.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Li + H 1 R + Variables: + R 1.61453 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 7 1 + AtmWgt= 7.0160045 1.0078250 + NucSpn= 3 1 + AtZEff= 0.0000000 0.0000000 + NQMom= -4.0100000 0.0000000 + NMagM= 3.2564240 2.7928460 + AtZNuc= 3.0000000 1.0000000 + Leave Link 101 at Fri Apr 5 07:50:50 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.614530 + --------------------------------------------------------------------- + Stoichiometry HLi + Framework group C*V[C*(HLi)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 3 0 0.000000 0.000000 0.403632 + 2 1 0 0.000000 0.000000 -1.210897 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 220.0046195 220.0046195 + Leave Link 202 at Fri Apr 5 07:50:50 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 43 were deleted. + AO basis set (Overlap normalization): + Atom Li1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.762754751051 + 0.5988000000D+04 0.1746665620D-03 + 0.8989000000D+03 0.1348687098D-02 + 0.2059000000D+03 0.6961571010D-02 + 0.5924000000D+02 0.2742024687D-01 + 0.1987000000D+02 0.8698793269D-01 + 0.7406000000D+01 0.2118377189D+00 + 0.2930000000D+01 0.3948138846D+00 + 0.1189000000D+01 0.4034615581D+00 + Atom Li1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.762754751051 + 0.2059000000D+03 0.6657355503D-04 + 0.5924000000D+02 -0.3177819442D-03 + 0.1987000000D+02 -0.8127802512D-03 + 0.7406000000D+01 -0.1693763873D-01 + 0.2930000000D+01 -0.5309571794D-01 + 0.1189000000D+01 -0.3079847608D+00 + 0.4798000000D+00 -0.6765232842D+00 + Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.762754751051 + 0.7509000000D-01 0.1000000000D+01 + Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.762754751051 + 0.2832000000D-01 0.1000000000D+01 + Atom Li1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.762754751051 + 0.7594920000D-02 0.1000000000D+01 + Atom Li1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.762754751051 + 0.3266000000D+01 0.3554468856D-01 + 0.6511000000D+00 0.1957964548D+00 + 0.1696000000D+00 0.8639954123D+00 + Atom Li1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.762754751051 + 0.5578000000D-01 0.1000000000D+01 + Atom Li1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.762754751051 + 0.2050000000D-01 0.1000000000D+01 + Atom Li1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.762754751051 + 0.9101490000D-02 0.1000000000D+01 + Atom Li1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.762754751051 + 0.1874000000D+00 0.1000000000D+01 + Atom Li1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.762754751051 + 0.8010000000D-01 0.1000000000D+01 + Atom Li1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.762754751051 + 0.3676776000D-01 0.1000000000D+01 + Atom Li1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.762754751051 + 0.1829000000D+00 0.1000000000D+01 + Atom Li1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.762754751051 + 0.8078950000D-01 0.1000000000D+01 + Atom H2 Shell 15 S 3 bf 47 - 47 0.000000000000 0.000000000000 -2.288264253153 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H2 Shell 16 S 1 bf 48 - 48 0.000000000000 0.000000000000 -2.288264253153 + 0.3258000000D+00 0.1000000000D+01 + Atom H2 Shell 17 S 1 bf 49 - 49 0.000000000000 0.000000000000 -2.288264253153 + 0.1027000000D+00 0.1000000000D+01 + Atom H2 Shell 18 S 1 bf 50 - 50 0.000000000000 0.000000000000 -2.288264253153 + 0.2526000000D-01 0.1000000000D+01 + Atom H2 Shell 19 P 1 bf 51 - 53 0.000000000000 0.000000000000 -2.288264253153 + 0.1407000000D+01 0.1000000000D+01 + Atom H2 Shell 20 P 1 bf 54 - 56 0.000000000000 0.000000000000 -2.288264253153 + 0.3880000000D+00 0.1000000000D+01 + Atom H2 Shell 21 P 1 bf 57 - 59 0.000000000000 0.000000000000 -2.288264253153 + 0.1020000000D+00 0.1000000000D+01 + Atom H2 Shell 22 D 1 bf 60 - 64 0.000000000000 0.000000000000 -2.288264253153 + 0.1057000000D+01 0.1000000000D+01 + Atom H2 Shell 23 D 1 bf 65 - 69 0.000000000000 0.000000000000 -2.288264253153 + 0.2470000000D+00 0.1000000000D+01 + There are 37 symmetry adapted cartesian basis functions of A1 symmetry. + There are 7 symmetry adapted cartesian basis functions of A2 symmetry. + There are 18 symmetry adapted cartesian basis functions of B1 symmetry. + There are 18 symmetry adapted cartesian basis functions of B2 symmetry. + There are 30 symmetry adapted basis functions of A1 symmetry. + There are 7 symmetry adapted basis functions of A2 symmetry. + There are 16 symmetry adapted basis functions of B1 symmetry. + There are 16 symmetry adapted basis functions of B2 symmetry. + 69 basis functions, 101 primitive gaussians, 80 cartesian basis functions + 2 alpha electrons 2 beta electrons + nuclear repulsion energy 0.9832780444 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 07:50:50 2019, MaxMem= 13421772800 cpu: 0.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 69 RedAO= T EigKep= 2.00D-03 NBF= 30 7 16 16 + NBsUse= 69 1.00D-06 EigRej= -1.00D+00 NBFU= 30 7 16 16 + Leave Link 302 at Fri Apr 5 07:50:51 2019, MaxMem= 13421772800 cpu: 3.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 07:50:51 2019, MaxMem= 13421772800 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 7.59D-03 ExpMax= 5.99D+03 ExpMxC= 5.92D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -8.04296117386459 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) + Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) + (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) + (PI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) + (PHI) (PHI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) + (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) + (DLTA) (PHI) (PHI) (DLTA) (DLTA) (SG) (SG) (PI) + (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) + (PI) (SG) (PI) (PI) (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Fri Apr 5 07:50:51 2019, MaxMem= 13421772800 cpu: 4.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=4928190. + IVT= 40327 IEndB= 40327 NGot= 13421772800 MDV= 13420219505 + LenX= 13420219505 LenY= 13420212664 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2415 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -7.95904439438306 + DIIS: error= 2.19D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -7.95904439438306 IErMin= 1 ErrMin= 2.19D-02 + ErrMax= 2.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-02 BMatP= 1.76D-02 + IDIUse=3 WtCom= 7.81D-01 WtEn= 2.19D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.265 Goal= None Shift= 0.000 + GapD= 0.265 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=2.40D-03 MaxDP=5.87D-02 OVMax= 1.23D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -7.97172782119135 Delta-E= -0.012683426808 Rises=F Damp=T + DIIS: error= 1.13D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -7.97172782119135 IErMin= 2 ErrMin= 1.13D-02 + ErrMax= 1.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-03 BMatP= 1.76D-02 + IDIUse=3 WtCom= 8.87D-01 WtEn= 1.13D-01 + Coeff-Com: -0.113D+01 0.213D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.100D+01 0.200D+01 + Gap= 0.285 Goal= None Shift= 0.000 + RMSDP=1.49D-03 MaxDP=3.53D-02 DE=-1.27D-02 OVMax= 2.43D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -7.98672381322225 Delta-E= -0.014995992031 Rises=F Damp=F + DIIS: error= 8.27D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -7.98672381322225 IErMin= 3 ErrMin= 8.27D-04 + ErrMax= 8.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-05 BMatP= 5.05D-03 + IDIUse=3 WtCom= 9.92D-01 WtEn= 8.27D-03 + Coeff-Com: 0.406D+00-0.767D+00 0.136D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.403D+00-0.760D+00 0.136D+01 + Gap= 0.292 Goal= None Shift= 0.000 + RMSDP=2.04D-04 MaxDP=3.85D-03 DE=-1.50D-02 OVMax= 1.10D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -7.98681454988064 Delta-E= -0.000090736658 Rises=F Damp=F + DIIS: error= 2.12D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -7.98681454988064 IErMin= 4 ErrMin= 2.12D-04 + ErrMax= 2.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-06 BMatP= 1.43D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.12D-03 + Coeff-Com: -0.174D+00 0.335D+00-0.823D+00 0.166D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.174D+00 0.334D+00-0.822D+00 0.166D+01 + Gap= 0.293 Goal= None Shift= 0.000 + RMSDP=6.24D-05 MaxDP=1.52D-03 DE=-9.07D-05 OVMax= 4.86D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -7.98682453499579 Delta-E= -0.000009985115 Rises=F Damp=F + DIIS: error= 5.12D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -7.98682453499579 IErMin= 5 ErrMin= 5.12D-05 + ErrMax= 5.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-08 BMatP= 1.08D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.341D-01-0.664D-01 0.214D+00-0.511D+00 0.133D+01 + Coeff: 0.341D-01-0.664D-01 0.214D+00-0.511D+00 0.133D+01 + Gap= 0.293 Goal= None Shift= 0.000 + RMSDP=1.35D-05 MaxDP=3.23D-04 DE=-9.99D-06 OVMax= 5.42D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -7.98682472127751 Delta-E= -0.000000186282 Rises=F Damp=F + DIIS: error= 8.53D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -7.98682472127751 IErMin= 6 ErrMin= 8.53D-06 + ErrMax= 8.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 2.65D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.314D-02 0.627D-02-0.300D-01 0.560D-01-0.287D+00 0.126D+01 + Coeff: -0.314D-02 0.627D-02-0.300D-01 0.560D-01-0.287D+00 0.126D+01 + Gap= 0.293 Goal= None Shift= 0.000 + RMSDP=2.09D-06 MaxDP=5.11D-05 DE=-1.86D-07 OVMax= 1.86D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -7.98682473256578 Delta-E= -0.000000011288 Rises=F Damp=F + DIIS: error= 6.82D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -7.98682473256578 IErMin= 7 ErrMin= 6.82D-07 + ErrMax= 6.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.90D-12 BMatP= 1.11D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.962D-04 0.155D-03 0.169D-02 0.190D-03 0.234D-01-0.209D+00 + Coeff-Com: 0.118D+01 + Coeff: -0.962D-04 0.155D-03 0.169D-02 0.190D-03 0.234D-01-0.209D+00 + Coeff: 0.118D+01 + Gap= 0.293 Goal= None Shift= 0.000 + RMSDP=1.81D-07 MaxDP=4.00D-06 DE=-1.13D-08 OVMax= 1.08D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -7.98682473263318 Delta-E= -0.000000000067 Rises=F Damp=F + DIIS: error= 8.99D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -7.98682473263318 IErMin= 8 ErrMin= 8.99D-08 + ErrMax= 8.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-13 BMatP= 9.90D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.598D-05-0.734D-05-0.390D-03 0.756D-04-0.425D-02 0.390D-01 + Coeff-Com: -0.294D+00 0.126D+01 + Coeff: 0.598D-05-0.734D-05-0.390D-03 0.756D-04-0.425D-02 0.390D-01 + Coeff: -0.294D+00 0.126D+01 + Gap= 0.293 Goal= None Shift= 0.000 + RMSDP=2.95D-08 MaxDP=7.03D-07 DE=-6.74D-11 OVMax= 1.06D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -7.98682473263383 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 5.99D-09 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -7.98682473263383 IErMin= 9 ErrMin= 5.99D-09 + ErrMax= 5.99D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-15 BMatP= 1.05D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.472D-05 0.861D-05 0.480D-04 0.135D-04 0.702D-03-0.630D-02 + Coeff-Com: 0.520D-01-0.272D+00 0.123D+01 + Coeff: -0.472D-05 0.861D-05 0.480D-04 0.135D-04 0.702D-03-0.630D-02 + Coeff: 0.520D-01-0.272D+00 0.123D+01 + Gap= 0.293 Goal= None Shift= 0.000 + RMSDP=2.56D-09 MaxDP=4.17D-08 DE=-6.52D-13 OVMax= 1.14D-07 + + SCF Done: E(ROHF) = -7.98682473263 A.U. after 9 cycles + NFock= 9 Conv=0.26D-08 -V/T= 2.0008 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.980470346271D+00 PE=-2.042408250047D+01 EE= 3.473509377131D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 07:50:52 2019, MaxMem= 13421772800 cpu: 14.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 7.59D-03 ExpMax= 5.99D+03 ExpMxC= 5.92D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 5.73D-04 + Largest core mixing into a valence orbital is 9.51D-05 + Largest valence mixing into a core orbital is 5.73D-04 + Largest core mixing into a valence orbital is 9.51D-05 + Range of M.O.s used for correlation: 2 69 + NBasis= 69 NAE= 2 NBE= 2 NFC= 1 NFV= 0 + NROrb= 68 NOA= 1 NOB= 1 NVA= 67 NVB= 67 + + **** Warning!!: The largest alpha MO coefficient is 0.12181437D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12181437D+02 + + Singles contribution to E2= -0.1069130817D-15 + Leave Link 801 at Fri Apr 5 07:50:52 2019, MaxMem= 13421772800 cpu: 7.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 13421457867 + LASXX= 40321 LTotXX= 40321 LenRXX= 40321 + LTotAB= 42960 MaxLAS= 220320 LenRXY= 220320 + NonZer= 232968 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 981537 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 1 LenV= 13421457867 + LASXX= 40321 LTotXX= 40321 LenRXX= 40321 + LTotAB= 41558 MaxLAS= 220320 LenRXY= 220320 + NonZer= 232968 LenScr= 720896 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 981537 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.1535565622D-01 E2= -0.2817678880D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1007648578D+01 + E2 = -0.2817678880D-01 EUMP2 = -0.80150015214299D+01 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.79868247326D+01 E(PMP2)= -0.80150015214D+01 + Leave Link 804 at Fri Apr 5 07:50:53 2019, MaxMem= 13421772800 cpu: 9.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=4865973. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2415 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.61656680D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.7179912D-03 conv= 1.00D-05. + RLE energy= -0.0277506592 + E3= -0.57329949D-02 EROMP3= -0.80207345163D+01 + E4(SDQ)= -0.16890878D-02 ROMP4(SDQ)= -0.80224236041D+01 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.27744116E-01 E(Corr)= -8.0145688483 + NORM(A)= 0.10073517D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.6914499D-02 conv= 1.00D-05. + RLE energy= -0.0282294896 + DE(Corr)= -0.33380446E-01 E(CORR)= -8.0202051784 Delta=-5.64D-03 + NORM(A)= 0.10076726D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.4930007D-02 conv= 1.00D-05. + RLE energy= -0.0306904773 + DE(Corr)= -0.33542004E-01 E(CORR)= -8.0203667368 Delta=-1.62D-04 + NORM(A)= 0.10095343D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.4690679D-02 conv= 1.00D-05. + RLE energy= -0.0345281733 + DE(Corr)= -0.34387176E-01 E(CORR)= -8.0212119088 Delta=-8.45D-04 + NORM(A)= 0.10131248D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 8.2565699D-03 conv= 1.00D-05. + RLE energy= -0.0332071262 + DE(Corr)= -0.35730082E-01 E(CORR)= -8.0225548145 Delta=-1.34D-03 + NORM(A)= 0.10118978D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.3710593D-02 conv= 1.00D-05. + RLE energy= -0.0363990845 + DE(Corr)= -0.35281943E-01 E(CORR)= -8.0221066757 Delta= 4.48D-04 + NORM(A)= 0.10153478D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.2740324D-04 conv= 1.00D-05. + RLE energy= -0.0363696926 + DE(Corr)= -0.36381620E-01 E(CORR)= -8.0232063526 Delta=-1.10D-03 + NORM(A)= 0.10153062D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.1941986D-04 conv= 1.00D-05. + RLE energy= -0.0363696842 + DE(Corr)= -0.36371314E-01 E(CORR)= -8.0231960464 Delta= 1.03D-05 + NORM(A)= 0.10153058D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.0835921D-05 conv= 1.00D-05. + RLE energy= -0.0363718921 + DE(Corr)= -0.36370947E-01 E(CORR)= -8.0231956795 Delta= 3.67D-07 + NORM(A)= 0.10153100D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.2095461D-05 conv= 1.00D-05. + RLE energy= -0.0363719339 + DE(Corr)= -0.36371878E-01 E(CORR)= -8.0231966101 Delta=-9.31D-07 + NORM(A)= 0.10153105D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.8804722D-06 conv= 1.00D-05. + RLE energy= -0.0363719656 + DE(Corr)= -0.36371935E-01 E(CORR)= -8.0231966673 Delta=-5.72D-08 + NORM(A)= 0.10153106D+01 + CI/CC converged in 11 iterations to DelEn=-5.72D-08 Conv= 1.00D-07 ErrA1= 4.88D-06 Conv= 1.00D-05 + Largest amplitude= 4.05D-02 + Time for triples= 0.04 seconds. + T4(CCSD)= 0.00000000D+00 + T5(CCSD)= 0.00000000D+00 + CCSD(T)= -0.80231966673D+01 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 07:50:56 2019, MaxMem= 13421772800 cpu: 87.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) + Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) + (PI) (DLTA) (DLTA) (PHI) (PHI) (SG) (SG) (PI) + (PI) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) + (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (PHI) + (PHI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (SG) (PI) + (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) + (PI) (SG) (PI) (PI) (SG) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -2.44782 -0.30048 + Alpha virt. eigenvalues -- -0.00756 0.01611 0.01611 0.02360 0.02611 + Alpha virt. eigenvalues -- 0.05185 0.05185 0.07678 0.09973 0.10389 + Alpha virt. eigenvalues -- 0.10389 0.11181 0.11181 0.11734 0.15107 + Alpha virt. eigenvalues -- 0.15107 0.21230 0.26833 0.30234 0.30234 + Alpha virt. eigenvalues -- 0.30421 0.30421 0.31992 0.31992 0.32013 + Alpha virt. eigenvalues -- 0.33217 0.33663 0.33663 0.34029 0.34029 + Alpha virt. eigenvalues -- 0.42301 0.42301 0.46504 0.54417 0.54417 + Alpha virt. eigenvalues -- 0.64646 0.81118 0.81118 0.81213 0.81213 + Alpha virt. eigenvalues -- 0.81973 0.84882 0.88446 0.88446 0.93844 + Alpha virt. eigenvalues -- 0.93844 0.94989 0.94989 1.06714 1.09459 + Alpha virt. eigenvalues -- 1.09459 1.29282 1.29834 1.29834 1.54817 + Alpha virt. eigenvalues -- 1.58350 1.58350 3.26030 3.48113 4.09846 + Alpha virt. eigenvalues -- 4.09846 4.16803 4.16803 4.25484 4.53050 + Alpha virt. eigenvalues -- 4.53050 4.67599 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O V V V + Eigenvalues -- -2.44782 -0.30048 -0.00756 0.01611 0.01611 + 1 1 Li 1S 0.75914 -0.08374 -0.03336 0.00000 0.00000 + 2 2S -0.28277 0.10398 0.04478 0.00000 0.00000 + 3 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67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + 61 8D+1 0.00000 + 62 8D-1 0.00000 0.00000 + 63 8D+2 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00011 + 66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 + 66 9D+1 0.00000 + 67 9D-1 0.00000 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Li 1S 1.50225 0.75112 0.75112 0.00000 + 2 2S 0.47847 0.23923 0.23923 0.00000 + 3 3S 0.32151 0.16076 0.16076 0.00000 + 4 4S 0.06556 0.03278 0.03278 0.00000 + 5 5S -0.00378 -0.00189 -0.00189 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 + 8 6PZ 0.16005 0.08002 0.08002 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.12941 0.06471 0.06471 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 + 14 8PZ -0.00460 -0.00230 -0.00230 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 + 17 9PZ 0.00037 0.00019 0.00019 0.00000 + 18 10D 0 0.01890 0.00945 0.00945 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.01435 0.00717 0.00717 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00230 0.00115 0.00115 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00433 0.00217 0.00217 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00156 0.00078 0.00078 0.00000 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 + 47 2 H 1S 0.20417 0.10208 0.10208 0.00000 + 48 2S 0.52108 0.26054 0.26054 0.00000 + 49 3S 0.50754 0.25377 0.25377 0.00000 + 50 4S 0.06132 0.03066 0.03066 0.00000 + 51 5PX 0.00000 0.00000 0.00000 0.00000 + 52 5PY 0.00000 0.00000 0.00000 0.00000 + 53 5PZ 0.00024 0.00012 0.00012 0.00000 + 54 6PX 0.00000 0.00000 0.00000 0.00000 + 55 6PY 0.00000 0.00000 0.00000 0.00000 + 56 6PZ 0.00410 0.00205 0.00205 0.00000 + 57 7PX 0.00000 0.00000 0.00000 0.00000 + 58 7PY 0.00000 0.00000 0.00000 0.00000 + 59 7PZ 0.00998 0.00499 0.00499 0.00000 + 60 8D 0 0.00005 0.00002 0.00002 0.00000 + 61 8D+1 0.00000 0.00000 0.00000 0.00000 + 62 8D-1 0.00000 0.00000 0.00000 0.00000 + 63 8D+2 0.00000 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 0.00083 0.00041 0.00041 0.00000 + 66 9D+1 0.00000 0.00000 0.00000 0.00000 + 67 9D-1 0.00000 0.00000 0.00000 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Li 2.260433 0.430255 + 2 H 0.430255 0.879057 + Atomic-Atomic Spin Densities. + 1 2 + 1 Li 0.000000 0.000000 + 2 H 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Li 0.309312 0.000000 + 2 H -0.309312 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Li 0.000000 0.000000 + Electronic spatial extent (au): = 20.3762 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 6.0503 Tot= 6.0503 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -5.2835 YY= -5.2835 ZZ= -7.4492 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.7219 YY= 0.7219 ZZ= -1.4438 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 15.5572 XYY= 0.0000 + XXY= 0.0000 XXZ= 4.3384 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 4.3384 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -11.7409 YYYY= -11.7409 ZZZZ= -38.1875 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -3.9136 XXZZ= -8.0292 YYZZ= -8.0292 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 9.832780444388D-01 E-N=-2.042408252974D+01 KE= 7.980470346271D+00 + Symmetry A1 KE= 7.980470346271D+00 + Symmetry A2 KE=-9.203432476627D-53 + Symmetry B1 KE= 0.000000000000D+00 + Symmetry B2 KE= 0.000000000000D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -2.447821 3.605017 + 2 O -0.300475 0.385218 + 3 V -0.007565 0.052463 + 4 V 0.016112 0.022250 + 5 V 0.016112 0.022250 + 6 V 0.023603 0.072458 + 7 V 0.026110 0.023175 + 8 V 0.051850 0.080783 + 9 V 0.051850 0.080783 + 10 V 0.076777 0.126772 + 11 V 0.099726 0.122006 + 12 V 0.103890 0.113564 + 13 V 0.103890 0.113564 + 14 V 0.111809 0.112850 + 15 V 0.111809 0.112850 + 16 V 0.117336 0.134580 + 17 V 0.151066 0.220265 + 18 V 0.151066 0.220265 + 19 V 0.212303 0.343162 + 20 V 0.268330 0.360980 + 21 V 0.302336 0.340383 + 22 V 0.302336 0.340383 + 23 V 0.304209 0.344454 + 24 V 0.304209 0.344454 + 25 V 0.319925 0.335577 + 26 V 0.319925 0.335577 + 27 V 0.320133 0.401036 + 28 V 0.332173 0.354078 + 29 V 0.336634 0.345371 + 30 V 0.336634 0.345371 + 31 V 0.340292 0.342475 + 32 V 0.340292 0.342475 + 33 V 0.423013 0.526615 + 34 V 0.423013 0.526615 + 35 V 0.465045 0.560489 + 36 V 0.544167 0.705959 + 37 V 0.544167 0.705959 + 38 V 0.646464 0.917601 + 39 V 0.811183 0.942319 + 40 V 0.811183 0.942319 + 41 V 0.812135 0.936565 + 42 V 0.812135 0.936565 + 43 V 0.819728 1.033477 + 44 V 0.848821 0.993516 + 45 V 0.884456 0.970892 + 46 V 0.884456 0.970892 + 47 V 0.938439 1.016188 + 48 V 0.938439 1.016188 + 49 V 0.949891 1.002292 + 50 V 0.949891 1.002292 + 51 V 1.067139 1.319667 + 52 V 1.094593 1.065535 + 53 V 1.094593 1.065535 + 54 V 1.292815 1.641679 + 55 V 1.298336 1.336144 + 56 V 1.298336 1.336144 + 57 V 1.548174 1.894056 + 58 V 1.583503 1.706682 + 59 V 1.583503 1.706682 + 60 V 3.260295 4.496281 + 61 V 3.481130 7.559070 + 62 V 4.098462 4.196219 + 63 V 4.098462 4.196219 + 64 V 4.168031 4.289166 + 65 V 4.168031 4.289166 + 66 V 4.254841 4.543839 + 67 V 4.530497 4.923316 + 68 V 4.530497 4.923316 + 69 V 4.675993 5.467277 + Total kinetic energy from orbitals= 7.980470346271D+00 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Li(7) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Li(7) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 07:50:57 2019, MaxMem= 13421772800 cpu: 5.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\H1Li1\LOOS\05-Apr-201 + 9\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\Li\H,1,1.61452 + 972\\Version=ES64L-G09RevD.01\State=1-SG\HF=-7.9868247\MP2=-8.0150015\ + MP3=-8.0207345\PUHF=-7.9868247\PMP2-0=-8.0150015\MP4SDQ=-8.0224236\CCS + D=-8.0231967\CCSD(T)=-8.0231967\RMSD=2.556e-09\PG=C*V [C*(H1Li1)]\\@ + + + FOR THE NATURE OF THE CHEMICAL BOND + IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY. + + -- BRYCE CRAWFORD, JR., 1953 + Job cpu time: 0 days 0 hours 2 minutes 23.4 seconds. + File lengths (MBytes): RWF= 83 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 07:50:57 2019. diff --git a/G09/Large_core/Molecules/avtz/N2.out b/G09/Large_core/Molecules/avtz/N2.out new file mode 100644 index 0000000..41114de --- /dev/null +++ b/G09/Large_core/Molecules/avtz/N2.out @@ -0,0 +1,5491 @@ + Entering Gaussian System, Link 0=g09 + Input=N2.inp + Output=N2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-129901.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 129902. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 07:50:57 2019, MaxMem= 13421772800 cpu: 2.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + N + N 1 NN + Variables: + NN 1.09879 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 14 14 + AtmWgt= 14.0030740 14.0030740 + NucSpn= 2 2 + AtZEff= 0.0000000 0.0000000 + NQMom= 2.0440000 2.0440000 + NMagM= 0.4037610 0.4037610 + AtZNuc= 7.0000000 7.0000000 + Leave Link 101 at Fri Apr 5 07:50:57 2019, MaxMem= 13421772800 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.000000 + 2 7 0 0.000000 0.000000 1.098792 + --------------------------------------------------------------------- + Stoichiometry N2 + Framework group D*H[C*(N.N)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.549396 + 2 7 0 0.000000 0.000000 -0.549396 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 59.7851039 59.7851039 + Leave Link 202 at Fri Apr 5 07:50:57 2019, MaxMem= 13421772800 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 60 were deleted. + AO basis set (Overlap normalization): + Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.038207789530 + 0.1142000000D+05 0.5345638595D-03 + 0.1712000000D+04 0.4134356596D-02 + 0.3893000000D+03 0.2123353578D-01 + 0.1100000000D+03 0.8250062241D-01 + 0.3557000000D+02 0.2381388709D+00 + 0.1254000000D+02 0.4425515469D+00 + 0.4644000000D+01 0.3537574220D+00 + Atom N1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 1.038207789530 + 0.3893000000D+03 -0.4898673501D-04 + 0.1100000000D+03 -0.1195273230D-02 + 0.3557000000D+02 -0.1034907144D-01 + 0.1254000000D+02 -0.6486801896D-01 + 0.4644000000D+01 -0.1715524774D+00 + 0.5118000000D+00 0.1072895678D+01 + Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.038207789530 + 0.1293000000D+01 0.1000000000D+01 + Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.038207789530 + 0.1787000000D+00 0.1000000000D+01 + Atom N1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.038207789530 + 0.5760000000D-01 0.1000000000D+01 + Atom N1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 1.038207789530 + 0.2663000000D+02 0.3980721230D-01 + 0.5948000000D+01 0.2490026605D+00 + 0.1742000000D+01 0.8104797267D+00 + Atom N1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 1.038207789530 + 0.5550000000D+00 0.1000000000D+01 + Atom N1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 1.038207789530 + 0.1725000000D+00 0.1000000000D+01 + Atom N1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 1.038207789530 + 0.4910000000D-01 0.1000000000D+01 + Atom N1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 1.038207789530 + 0.1654000000D+01 0.1000000000D+01 + Atom N1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 1.038207789530 + 0.4690000000D+00 0.1000000000D+01 + Atom N1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 1.038207789530 + 0.1510000000D+00 0.1000000000D+01 + Atom N1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 1.038207789530 + 0.1093000000D+01 0.1000000000D+01 + Atom N1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 1.038207789530 + 0.3640000000D+00 0.1000000000D+01 + Atom N2 Shell 15 S 7 bf 47 - 47 0.000000000000 0.000000000000 -1.038207789530 + 0.1142000000D+05 0.5345638595D-03 + 0.1712000000D+04 0.4134356596D-02 + 0.3893000000D+03 0.2123353578D-01 + 0.1100000000D+03 0.8250062241D-01 + 0.3557000000D+02 0.2381388709D+00 + 0.1254000000D+02 0.4425515469D+00 + 0.4644000000D+01 0.3537574220D+00 + Atom N2 Shell 16 S 6 bf 48 - 48 0.000000000000 0.000000000000 -1.038207789530 + 0.3893000000D+03 -0.4898673501D-04 + 0.1100000000D+03 -0.1195273230D-02 + 0.3557000000D+02 -0.1034907144D-01 + 0.1254000000D+02 -0.6486801896D-01 + 0.4644000000D+01 -0.1715524774D+00 + 0.5118000000D+00 0.1072895678D+01 + Atom N2 Shell 17 S 1 bf 49 - 49 0.000000000000 0.000000000000 -1.038207789530 + 0.1293000000D+01 0.1000000000D+01 + Atom N2 Shell 18 S 1 bf 50 - 50 0.000000000000 0.000000000000 -1.038207789530 + 0.1787000000D+00 0.1000000000D+01 + Atom N2 Shell 19 S 1 bf 51 - 51 0.000000000000 0.000000000000 -1.038207789530 + 0.5760000000D-01 0.1000000000D+01 + Atom N2 Shell 20 P 3 bf 52 - 54 0.000000000000 0.000000000000 -1.038207789530 + 0.2663000000D+02 0.3980721230D-01 + 0.5948000000D+01 0.2490026605D+00 + 0.1742000000D+01 0.8104797267D+00 + Atom N2 Shell 21 P 1 bf 55 - 57 0.000000000000 0.000000000000 -1.038207789530 + 0.5550000000D+00 0.1000000000D+01 + Atom N2 Shell 22 P 1 bf 58 - 60 0.000000000000 0.000000000000 -1.038207789530 + 0.1725000000D+00 0.1000000000D+01 + Atom N2 Shell 23 P 1 bf 61 - 63 0.000000000000 0.000000000000 -1.038207789530 + 0.4910000000D-01 0.1000000000D+01 + Atom N2 Shell 24 D 1 bf 64 - 68 0.000000000000 0.000000000000 -1.038207789530 + 0.1654000000D+01 0.1000000000D+01 + Atom N2 Shell 25 D 1 bf 69 - 73 0.000000000000 0.000000000000 -1.038207789530 + 0.4690000000D+00 0.1000000000D+01 + Atom N2 Shell 26 D 1 bf 74 - 78 0.000000000000 0.000000000000 -1.038207789530 + 0.1510000000D+00 0.1000000000D+01 + Atom N2 Shell 27 F 1 bf 79 - 85 0.000000000000 0.000000000000 -1.038207789530 + 0.1093000000D+01 0.1000000000D+01 + Atom N2 Shell 28 F 1 bf 86 - 92 0.000000000000 0.000000000000 -1.038207789530 + 0.3640000000D+00 0.1000000000D+01 + There are 24 symmetry adapted cartesian basis functions of AG symmetry. + There are 5 symmetry adapted cartesian basis functions of B1G symmetry. + There are 13 symmetry adapted cartesian basis functions of B2G symmetry. + There are 13 symmetry adapted cartesian basis functions of B3G symmetry. + There are 5 symmetry adapted cartesian basis functions of AU symmetry. + There are 24 symmetry adapted cartesian basis functions of B1U symmetry. + There are 13 symmetry adapted cartesian basis functions of B2U symmetry. + There are 13 symmetry adapted cartesian basis functions of B3U symmetry. + There are 19 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of B1G symmetry. + There are 11 symmetry adapted basis functions of B2G symmetry. + There are 11 symmetry adapted basis functions of B3G symmetry. + There are 5 symmetry adapted basis functions of AU symmetry. + There are 19 symmetry adapted basis functions of B1U symmetry. + There are 11 symmetry adapted basis functions of B2U symmetry. + There are 11 symmetry adapted basis functions of B3U symmetry. + 92 basis functions, 144 primitive gaussians, 110 cartesian basis functions + 7 alpha electrons 7 beta electrons + nuclear repulsion energy 23.5983588710 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 07:50:57 2019, MaxMem= 13421772800 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 92 RedAO= T EigKep= 9.75D-05 NBF= 19 5 11 11 5 19 11 11 + NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 19 5 11 11 5 19 11 11 + Leave Link 302 at Fri Apr 5 07:50:57 2019, MaxMem= 13421772800 cpu: 4.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 07:50:58 2019, MaxMem= 13421772800 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 4.91D-02 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -108.962455308953 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) + Virtual (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) + (PIG) (SGU) (DLTG) (DLTG) (SGG) (SGU) (PIU) (PIU) + (PIG) (PIG) (DLTU) (DLTU) (PIU) (PIU) (SGG) (SGU) + (SGU) (PIG) (PIG) (SGG) (DLTG) (DLTG) (PHIU) (PHIU) + (PIU) (PIU) (DLTU) (DLTU) (SGU) (SGG) (DLTG) (DLTG) + (PIG) (PIG) (PHIG) (PHIG) (SGU) (PIU) (PIU) (DLTU) + (DLTU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) + (PIG) (PIG) (DLTG) (DLTG) (SGU) (SGG) (PIU) (PIU) + (PHIU) (PHIU) (DLTG) (DLTG) (PHIG) (PHIG) (DLTU) + (DLTU) (SGU) (PIG) (PIG) (PIU) (PIU) (DLTU) (DLTU) + (SGG) (SGU) (PIG) (PIG) (SGG) (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Fri Apr 5 07:50:58 2019, MaxMem= 13421772800 cpu: 4.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11196975. + IVT= 58590 IEndB= 58590 NGot= 13421772800 MDV= 13419359273 + LenX= 13419359273 LenY= 13419346732 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -108.948171778180 + DIIS: error= 4.38D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -108.948171778180 IErMin= 1 ErrMin= 4.38D-02 + ErrMax= 4.38D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-01 BMatP= 1.55D-01 + IDIUse=3 WtCom= 5.62D-01 WtEn= 4.38D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.688 Goal= None Shift= 0.000 + GapD= 0.688 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=3.69D-03 MaxDP=1.27D-01 OVMax= 4.44D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -108.983150432504 Delta-E= -0.034978654324 Rises=F Damp=F + DIIS: error= 6.01D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -108.983150432504 IErMin= 2 ErrMin= 6.01D-03 + ErrMax= 6.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-03 BMatP= 1.55D-01 + IDIUse=3 WtCom= 9.40D-01 WtEn= 6.01D-02 + Coeff-Com: -0.438D-01 0.104D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.411D-01 0.104D+01 + Gap= 0.711 Goal= None Shift= 0.000 + RMSDP=6.01D-04 MaxDP=2.08D-02 DE=-3.50D-02 OVMax= 1.45D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -108.984365549959 Delta-E= -0.001215117455 Rises=F Damp=F + DIIS: error= 1.72D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -108.984365549959 IErMin= 3 ErrMin= 1.72D-03 + ErrMax= 1.72D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-04 BMatP= 1.91D-03 + IDIUse=3 WtCom= 9.83D-01 WtEn= 1.72D-02 + Coeff-Com: -0.153D-01 0.170D+00 0.846D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.150D-01 0.167D+00 0.848D+00 + Gap= 0.697 Goal= None Shift= 0.000 + RMSDP=8.38D-05 MaxDP=1.83D-03 DE=-1.22D-03 OVMax= 3.13D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -108.984468568749 Delta-E= -0.000103018790 Rises=F Damp=F + DIIS: error= 3.14D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -108.984468568749 IErMin= 4 ErrMin= 3.14D-04 + ErrMax= 3.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-06 BMatP= 1.18D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.14D-03 + Coeff-Com: 0.472D-02-0.746D-01-0.219D+00 0.129D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.470D-02-0.744D-01-0.218D+00 0.129D+01 + Gap= 0.697 Goal= None Shift= 0.000 + RMSDP=5.93D-05 MaxDP=1.42D-03 DE=-1.03D-04 OVMax= 1.57D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -108.984477408460 Delta-E= -0.000008839712 Rises=F Damp=F + DIIS: error= 4.26D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -108.984477408460 IErMin= 5 ErrMin= 4.26D-05 + ErrMax= 4.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-08 BMatP= 5.03D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.124D-04 0.940D-03 0.529D-02-0.953D-01 0.109D+01 + Coeff: 0.124D-04 0.940D-03 0.529D-02-0.953D-01 0.109D+01 + Gap= 0.697 Goal= None Shift= 0.000 + RMSDP=5.13D-06 MaxDP=1.10D-04 DE=-8.84D-06 OVMax= 1.88D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -108.984477517425 Delta-E= -0.000000108964 Rises=F Damp=F + DIIS: error= 9.73D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -108.984477517425 IErMin= 6 ErrMin= 9.73D-06 + ErrMax= 9.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-09 BMatP= 5.11D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.629D-04 0.109D-02 0.330D-02-0.146D-01-0.154D+00 0.116D+01 + Coeff: -0.629D-04 0.109D-02 0.330D-02-0.146D-01-0.154D+00 0.116D+01 + Gap= 0.697 Goal= None Shift= 0.000 + RMSDP=7.13D-07 MaxDP=1.56D-05 DE=-1.09D-07 OVMax= 3.37D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -108.984477520384 Delta-E= -0.000000002959 Rises=F Damp=F + DIIS: error= 7.68D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -108.984477520384 IErMin= 7 ErrMin= 7.68D-07 + ErrMax= 7.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-11 BMatP= 1.57D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.855D-05-0.184D-03-0.722D-03 0.434D-02 0.747D-02-0.182D+00 + Coeff-Com: 0.117D+01 + Coeff: 0.855D-05-0.184D-03-0.722D-03 0.434D-02 0.747D-02-0.182D+00 + Coeff: 0.117D+01 + Gap= 0.697 Goal= None Shift= 0.000 + RMSDP=6.09D-08 MaxDP=1.46D-06 DE=-2.96D-09 OVMax= 2.49D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -108.984477520410 Delta-E= -0.000000000027 Rises=F Damp=F + DIIS: error= 1.63D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -108.984477520410 IErMin= 8 ErrMin= 1.63D-07 + ErrMax= 1.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-13 BMatP= 1.69D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.131D-05 0.328D-04 0.151D-03-0.966D-03 0.817D-04 0.331D-01 + Coeff-Com: -0.318D+00 0.129D+01 + Coeff: -0.131D-05 0.328D-04 0.151D-03-0.966D-03 0.817D-04 0.331D-01 + Coeff: -0.318D+00 0.129D+01 + Gap= 0.697 Goal= None Shift= 0.000 + RMSDP=1.13D-08 MaxDP=3.51D-07 DE=-2.67D-11 OVMax= 4.43D-07 + + Cycle 9 Pass 1 IDiag 1: + E= -108.984477520411 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.45D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -108.984477520411 IErMin= 9 ErrMin= 1.45D-08 + ErrMax= 1.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-15 BMatP= 2.84D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.196D-06-0.482D-05-0.210D-04 0.143D-03-0.136D-03-0.414D-02 + Coeff-Com: 0.477D-01-0.259D+00 0.122D+01 + Coeff: 0.196D-06-0.482D-05-0.210D-04 0.143D-03-0.136D-03-0.414D-02 + Coeff: 0.477D-01-0.259D+00 0.122D+01 + Gap= 0.697 Goal= None Shift= 0.000 + RMSDP=1.77D-09 MaxDP=3.63D-08 DE=-1.08D-12 OVMax= 4.53D-08 + + SCF Done: E(ROHF) = -108.984477520 A.U. after 9 cycles + NFock= 9 Conv=0.18D-08 -V/T= 2.0023 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.087292983231D+02 PE=-3.029291606839D+02 EE= 6.161702596938D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 07:50:59 2019, MaxMem= 13421772800 cpu: 18.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 4.91D-02 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.02D-04 + Largest core mixing into a valence orbital is 4.86D-05 + Largest valence mixing into a core orbital is 2.02D-04 + Largest core mixing into a valence orbital is 4.86D-05 + Range of M.O.s used for correlation: 3 92 + NBasis= 92 NAE= 7 NBE= 7 NFC= 2 NFV= 0 + NROrb= 90 NOA= 5 NOB= 5 NVA= 85 NVB= 85 + + **** Warning!!: The largest alpha MO coefficient is 0.38978387D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.38978387D+02 + + Singles contribution to E2= -0.2058619656D-16 + Leave Link 801 at Fri Apr 5 07:50:59 2019, MaxMem= 13421772800 cpu: 8.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 5 LenV= 13421364758 + LASXX= 222501 LTotXX= 222501 LenRXX= 455049 + LTotAB= 232548 MaxLAS= 1518300 LenRXY= 0 + NonZer= 677550 LenScr= 1441792 LnRSAI= 1518300 + LnScr1= 2883584 LExtra= 0 Total= 6298725 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 5 LenV= 13421364758 + LASXX= 222501 LTotXX= 222501 LenRXX= 429401 + LTotAB= 206900 MaxLAS= 1518300 LenRXY= 0 + NonZer= 651902 LenScr= 1441792 LnRSAI= 1518300 + LnScr1= 2883584 LExtra= 0 Total= 6273077 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1593982389D-01 E2= -0.4844804280D-01 + alpha-beta T2 = 0.8872386125D-01 E2= -0.2828747433D+00 + beta-beta T2 = 0.1593982389D-01 E2= -0.4844804280D-01 + ANorm= 0.1058585617D+01 + E2 = -0.3797708289D+00 EUMP2 = -0.10936424834931D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.10898447752D+03 E(PMP2)= -0.10936424835D+03 + Leave Link 804 at Fri Apr 5 07:51:00 2019, MaxMem= 13421772800 cpu: 15.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=11107983. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + MP4(R+Q)= 0.16634328D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 8.3135780D-02 conv= 1.00D-05. + RLE energy= -0.3699694074 + E3= 0.83976530D-02 EROMP3= -0.10935585070D+03 + E4(SDQ)= -0.79269978D-02 ROMP4(SDQ)= -0.10936377769D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.36970974 E(Corr)= -109.35418726 + NORM(A)= 0.10548460D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.9363389D-01 conv= 1.00D-05. + RLE energy= -0.3680521796 + DE(Corr)= -0.36142224 E(CORR)= -109.34589976 Delta= 8.29D-03 + NORM(A)= 0.10539987D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 3.0532643D-01 conv= 1.00D-05. + RLE energy= -0.3737763729 + DE(Corr)= -0.36481416 E(CORR)= -109.34929168 Delta=-3.39D-03 + NORM(A)= 0.10569737D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.3946805D-01 conv= 1.00D-05. + RLE energy= -0.3767689101 + DE(Corr)= -0.37127713 E(CORR)= -109.35575465 Delta=-6.46D-03 + NORM(A)= 0.10607799D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.0665250D-02 conv= 1.00D-05. + RLE energy= -0.3772172993 + DE(Corr)= -0.37702151 E(CORR)= -109.36149903 Delta=-5.74D-03 + NORM(A)= 0.10612953D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 4.5905765D-03 conv= 1.00D-05. + RLE energy= -0.3770904947 + DE(Corr)= -0.37722450 E(CORR)= -109.36170202 Delta=-2.03D-04 + NORM(A)= 0.10612039D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 6.2808459D-04 conv= 1.00D-05. + RLE energy= -0.3770826990 + DE(Corr)= -0.37708679 E(CORR)= -109.36156431 Delta= 1.38D-04 + NORM(A)= 0.10612002D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.7188078D-04 conv= 1.00D-05. + RLE energy= -0.3770880080 + DE(Corr)= -0.37708835 E(CORR)= -109.36156587 Delta=-1.55D-06 + NORM(A)= 0.10612018D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 4.8283368D-05 conv= 1.00D-05. + RLE energy= -0.3770875999 + DE(Corr)= -0.37708700 E(CORR)= -109.36156452 Delta= 1.34D-06 + NORM(A)= 0.10612018D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.1623258D-05 conv= 1.00D-05. + RLE energy= -0.3770874311 + DE(Corr)= -0.37708743 E(CORR)= -109.36156495 Delta=-4.30D-07 + NORM(A)= 0.10612018D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.8302004D-06 conv= 1.00D-05. + RLE energy= -0.3770874692 + DE(Corr)= -0.37708745 E(CORR)= -109.36156497 Delta=-2.04D-08 + NORM(A)= 0.10612018D+01 + CI/CC converged in 11 iterations to DelEn=-2.04D-08 Conv= 1.00D-07 ErrA1= 2.83D-06 Conv= 1.00D-05 + Largest amplitude= 5.44D-02 + Time for triples= 12400.51 seconds. + T4(CCSD)= -0.20040728D-01 + T5(CCSD)= 0.83081239D-03 + CCSD(T)= -0.10938077489D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 08:00:17 2019, MaxMem= 13421772800 cpu: 12853.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) + Virtual (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (PIG) + (PIG) (SGU) (DLTG) (DLTG) (SGG) (SGU) (PIU) (PIU) + (PIG) (PIG) (DLTU) (DLTU) (PIU) (PIU) (SGU) (SGG) + (PIG) (PIG) (SGU) (SGG) (DLTG) (DLTG) (PHIU) (PHIU) + (PIU) (PIU) (DLTU) (DLTU) (SGU) (SGG) (DLTG) (DLTG) + (PHIG) (PHIG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTU) + (DLTU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) + (PIG) (PIG) (DLTG) (DLTG) (SGU) (PIU) (PIU) (SGG) + (PHIU) (PHIU) (PHIG) (PHIG) (DLTG) (DLTG) (DLTU) + (DLTU) (SGU) (PIG) (PIG) (PIU) (PIU) (DLTU) (DLTU) + (SGG) (SGU) (PIG) (PIG) (SGG) (SGU) + The electronic state is 1-SGG. + Alpha occ. eigenvalues -- -15.68596 -15.68244 -1.47172 -0.78013 -0.63453 + Alpha occ. eigenvalues -- -0.61406 -0.61406 + Alpha virt. eigenvalues -- 0.08276 0.11702 0.11737 0.11737 0.12535 + Alpha virt. eigenvalues -- 0.12535 0.16022 0.20892 0.20892 0.28146 + Alpha virt. eigenvalues -- 0.41340 0.41340 0.47897 0.53207 0.56920 + Alpha virt. eigenvalues -- 0.56920 0.57867 0.57867 0.58212 0.58212 + Alpha virt. eigenvalues -- 0.73155 0.73155 0.74424 0.75992 1.04955 + Alpha virt. eigenvalues -- 1.04955 1.08127 1.22041 1.34179 1.34179 + Alpha virt. eigenvalues -- 1.37178 1.37178 1.47327 1.47327 1.57095 + Alpha virt. eigenvalues -- 1.57095 1.60274 1.69872 1.70289 1.70289 + Alpha virt. eigenvalues -- 1.71989 1.71989 1.72457 1.72457 1.99238 + Alpha virt. eigenvalues -- 2.15969 2.15969 2.31587 2.31587 2.43475 + Alpha virt. eigenvalues -- 2.43475 2.76030 2.79140 3.28979 3.28979 + Alpha virt. eigenvalues -- 4.01803 4.28828 4.28828 4.39688 4.39688 + Alpha virt. eigenvalues -- 4.50090 4.52752 4.52752 4.55306 4.66124 + Alpha virt. eigenvalues -- 4.66124 5.04216 5.04216 5.07639 5.07639 + Alpha virt. eigenvalues -- 5.15635 5.15635 5.19221 5.40940 5.40940 + Alpha virt. eigenvalues -- 5.59148 5.59148 5.74380 5.74380 6.72923 + Alpha virt. eigenvalues -- 6.76837 6.87489 6.87489 10.89186 19.21313 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O + Eigenvalues -- -15.68596 -15.68244 -1.47172 -0.78013 -0.63453 + 1 1 N 1S 0.69138 0.69166 -0.15428 -0.13811 -0.04761 + 2 2S -0.00507 -0.00624 0.35373 0.36783 0.13489 + 3 3S 0.03015 0.02952 0.09187 0.10024 0.03520 + 4 4S 0.00149 0.02099 0.10797 0.47230 0.23778 + 5 5S -0.00027 0.00391 -0.00655 0.03782 0.02774 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ -0.00187 -0.00114 -0.12625 0.11857 0.25703 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00033 -0.00084 -0.13235 0.13839 0.30284 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ -0.00005 -0.00865 0.00767 -0.00510 0.13337 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ -0.00013 -0.00069 0.01071 -0.00131 -0.00168 + 18 10D 0 0.00052 0.00068 0.02035 -0.00312 -0.01863 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00061 0.00085 0.01532 -0.00126 -0.01242 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00026 0.00137 -0.01615 0.01342 0.00297 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00014 -0.00049 -0.00748 -0.00107 0.00561 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00026 -0.00001 0.00400 0.00028 -0.00325 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 2 N 1S 0.69138 -0.69166 -0.15428 0.13811 -0.04761 + 48 2S -0.00507 0.00624 0.35373 -0.36783 0.13489 + 49 3S 0.03015 -0.02952 0.09187 -0.10024 0.03520 + 50 4S 0.00149 -0.02099 0.10797 -0.47230 0.23778 + 51 5S -0.00027 -0.00391 -0.00655 -0.03782 0.02774 + 52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 6PZ 0.00187 -0.00114 0.12625 0.11857 -0.25703 + 55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 7PZ -0.00033 -0.00084 0.13235 0.13839 -0.30284 + 58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 8PZ 0.00005 -0.00865 -0.00767 -0.00510 -0.13337 + 61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 9PZ 0.00013 -0.00069 -0.01071 -0.00131 0.00168 + 64 10D 0 0.00052 -0.00068 0.02035 0.00312 -0.01863 + 65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 11D 0 -0.00061 -0.00085 0.01532 0.00126 -0.01242 + 70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 74 12D 0 0.00026 -0.00137 -0.01615 -0.01342 0.00297 + 75 12D+1 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 + 90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 87 88 89 90 + 86 14F 0 0.00005 + 87 14F+1 0.00000 0.00000 + 88 14F-1 0.00000 0.00000 0.00000 + 89 14F+2 0.00000 0.00000 0.00000 0.00000 + 90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 92 + 91 14F+3 0.00000 + 92 14F-3 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 N 1S 1.96467 0.98233 0.98233 0.00000 + 2 2S 1.00023 0.50011 0.50011 0.00000 + 3 3S 0.22946 0.11473 0.11473 0.00000 + 4 4S 0.69475 0.34738 0.34738 0.00000 + 5 5S 0.02788 0.01394 0.01394 0.00000 + 6 6PX 0.24088 0.12044 0.12044 0.00000 + 7 6PY 0.24088 0.12044 0.12044 0.00000 + 8 6PZ 0.42582 0.21291 0.21291 0.00000 + 9 7PX 0.47236 0.23618 0.23618 0.00000 + 10 7PY 0.47236 0.23618 0.23618 0.00000 + 11 7PZ 0.63142 0.31571 0.31571 0.00000 + 12 8PX 0.24513 0.12257 0.12257 0.00000 + 13 8PY 0.24513 0.12257 0.12257 0.00000 + 14 8PZ 0.02574 0.01287 0.01287 0.00000 + 15 9PX 0.00383 0.00191 0.00191 0.00000 + 16 9PY 0.00383 0.00191 0.00191 0.00000 + 17 9PZ -0.00458 -0.00229 -0.00229 0.00000 + 18 10D 0 0.00908 0.00454 0.00454 0.00000 + 19 10D+1 0.00514 0.00257 0.00257 0.00000 + 20 10D-1 0.00514 0.00257 0.00257 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00596 0.00298 0.00298 0.00000 + 24 11D+1 0.02487 0.01244 0.01244 0.00000 + 25 11D-1 0.02487 0.01244 0.01244 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 -0.01267 -0.00634 -0.00634 0.00000 + 29 12D+1 0.00477 0.00239 0.00239 0.00000 + 30 12D-1 0.00477 0.00239 0.00239 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00175 0.00087 0.00087 0.00000 + 34 13F+1 0.00242 0.00121 0.00121 0.00000 + 35 13F-1 0.00242 0.00121 0.00121 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00050 0.00025 0.00025 0.00000 + 41 14F+1 0.00059 0.00029 0.00029 0.00000 + 42 14F-1 0.00059 0.00029 0.00029 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 + 47 2 N 1S 1.96467 0.98233 0.98233 0.00000 + 48 2S 1.00023 0.50011 0.50011 0.00000 + 49 3S 0.22946 0.11473 0.11473 0.00000 + 50 4S 0.69475 0.34738 0.34738 0.00000 + 51 5S 0.02788 0.01394 0.01394 0.00000 + 52 6PX 0.24088 0.12044 0.12044 0.00000 + 53 6PY 0.24088 0.12044 0.12044 0.00000 + 54 6PZ 0.42582 0.21291 0.21291 0.00000 + 55 7PX 0.47236 0.23618 0.23618 0.00000 + 56 7PY 0.47236 0.23618 0.23618 0.00000 + 57 7PZ 0.63142 0.31571 0.31571 0.00000 + 58 8PX 0.24513 0.12257 0.12257 0.00000 + 59 8PY 0.24513 0.12257 0.12257 0.00000 + 60 8PZ 0.02574 0.01287 0.01287 0.00000 + 61 9PX 0.00383 0.00191 0.00191 0.00000 + 62 9PY 0.00383 0.00191 0.00191 0.00000 + 63 9PZ -0.00458 -0.00229 -0.00229 0.00000 + 64 10D 0 0.00908 0.00454 0.00454 0.00000 + 65 10D+1 0.00514 0.00257 0.00257 0.00000 + 66 10D-1 0.00514 0.00257 0.00257 0.00000 + 67 10D+2 0.00000 0.00000 0.00000 0.00000 + 68 10D-2 0.00000 0.00000 0.00000 0.00000 + 69 11D 0 0.00596 0.00298 0.00298 0.00000 + 70 11D+1 0.02487 0.01244 0.01244 0.00000 + 71 11D-1 0.02487 0.01244 0.01244 0.00000 + 72 11D+2 0.00000 0.00000 0.00000 0.00000 + 73 11D-2 0.00000 0.00000 0.00000 0.00000 + 74 12D 0 -0.01267 -0.00634 -0.00634 0.00000 + 75 12D+1 0.00477 0.00239 0.00239 0.00000 + 76 12D-1 0.00477 0.00239 0.00239 0.00000 + 77 12D+2 0.00000 0.00000 0.00000 0.00000 + 78 12D-2 0.00000 0.00000 0.00000 0.00000 + 79 13F 0 0.00175 0.00087 0.00087 0.00000 + 80 13F+1 0.00242 0.00121 0.00121 0.00000 + 81 13F-1 0.00242 0.00121 0.00121 0.00000 + 82 13F+2 0.00000 0.00000 0.00000 0.00000 + 83 13F-2 0.00000 0.00000 0.00000 0.00000 + 84 13F+3 0.00000 0.00000 0.00000 0.00000 + 85 13F-3 0.00000 0.00000 0.00000 0.00000 + 86 14F 0 0.00050 0.00025 0.00025 0.00000 + 87 14F+1 0.00059 0.00029 0.00029 0.00000 + 88 14F-1 0.00059 0.00029 0.00029 0.00000 + 89 14F+2 0.00000 0.00000 0.00000 0.00000 + 90 14F-2 0.00000 0.00000 0.00000 0.00000 + 91 14F+3 0.00000 0.00000 0.00000 0.00000 + 92 14F-3 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 N 6.715746 0.284254 + 2 N 0.284254 6.715746 + Atomic-Atomic Spin Densities. + 1 2 + 1 N 0.000000 0.000000 + 2 N 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 N 0.000000 0.000000 + 2 N 0.000000 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 N 0.000000 0.000000 + 2 N 0.000000 0.000000 + Electronic spatial extent (au): = 39.2206 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -10.4047 YY= -10.4047 ZZ= -11.6468 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.4140 YY= 0.4140 ZZ= -0.8281 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -9.1451 YYYY= -9.1451 ZZZZ= -31.4922 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -3.0484 XXZZ= -6.2989 YYZZ= -6.2989 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.359835887100D+01 E-N=-3.029291606979D+02 KE= 1.087292983231D+02 + Symmetry AG KE= 5.337196649800D+01 + Symmetry B1G KE= 5.354434366248D-34 + Symmetry B2G KE= 7.223577339988D-21 + Symmetry B3G KE=-5.372211307884D-20 + Symmetry AU KE= 2.641955908377D-32 + Symmetry B1U KE= 4.887645538290D+01 + Symmetry B2U KE= 3.240438221098D+00 + Symmetry B3U KE= 3.240438221098D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -15.685959 22.111072 + 2 (SGU)--O -15.682442 22.141114 + 3 (SGG)--O -1.471719 2.551252 + 4 (SGU)--O -0.780125 2.297114 + 5 (SGG)--O -0.634533 2.023659 + 6 (PIU)--O -0.614064 1.620219 + 7 (PIU)--O -0.614064 1.620219 + 8 (SGU)--V 0.082760 0.116613 + 9 (SGG)--V 0.117019 0.265898 + 10 (PIG)--V 0.117367 0.711797 + 11 (PIG)--V 0.117367 0.711797 + 12 (PIU)--V 0.125352 0.205720 + 13 (PIU)--V 0.125352 0.205720 + 14 (SGG)--V 0.160224 0.218853 + 15 (PIG)--V 0.208924 1.200716 + 16 (PIG)--V 0.208924 1.200716 + 17 (SGU)--V 0.281459 0.462911 + 18 (DLTG)--V 0.413399 0.494665 + 19 (DLTG)--V 0.413399 0.494665 + 20 (SGG)--V 0.478974 0.705695 + 21 (SGU)--V 0.532072 0.662761 + 22 (PIU)--V 0.569200 0.646614 + 23 (PIU)--V 0.569200 0.646614 + 24 (PIG)--V 0.578665 1.049315 + 25 (PIG)--V 0.578665 1.049315 + 26 (DLTU)--V 0.582121 0.611138 + 27 (DLTU)--V 0.582121 0.611138 + 28 (PIU)--V 0.731553 1.419316 + 29 (PIU)--V 0.731553 1.419316 + 30 (SGU)--V 0.744239 1.473472 + 31 (SGG)--V 0.759918 1.573582 + 32 (PIG)--V 1.049549 1.798290 + 33 (PIG)--V 1.049549 1.798290 + 34 (SGU)--V 1.081266 3.273394 + 35 (SGG)--V 1.220411 1.946056 + 36 (DLTG)--V 1.341794 1.805286 + 37 (DLTG)--V 1.341794 1.805286 + 38 (PHIU)--V 1.371781 1.491669 + 39 (PHIU)--V 1.371781 1.491669 + 40 (PIU)--V 1.473274 1.978745 + 41 (PIU)--V 1.473274 1.978745 + 42 (DLTU)--V 1.570947 1.823988 + 43 (DLTU)--V 1.570947 1.823988 + 44 (SGU)--V 1.602742 2.936191 + 45 (SGG)--V 1.698724 1.953435 + 46 (DLTG)--V 1.702889 1.836970 + 47 (DLTG)--V 1.702889 1.836970 + 48 (PHIG)--V 1.719889 1.811919 + 49 (PHIG)--V 1.719889 1.811919 + 50 (PIG)--V 1.724572 1.888357 + 51 (PIG)--V 1.724572 1.888357 + 52 (SGU)--V 1.992379 2.768590 + 53 (PIU)--V 2.159687 2.543198 + 54 (PIU)--V 2.159687 2.543198 + 55 (DLTU)--V 2.315869 2.619429 + 56 (DLTU)--V 2.315869 2.619429 + 57 (PIG)--V 2.434749 3.716281 + 58 (PIG)--V 2.434749 3.716281 + 59 (SGU)--V 2.760297 5.011574 + 60 (SGG)--V 2.791403 5.175114 + 61 (PIU)--V 3.289791 7.234186 + 62 (PIU)--V 3.289791 7.234186 + 63 (SGG)--V 4.018034 6.611659 + 64 (PIG)--V 4.288280 6.907393 + 65 (PIG)--V 4.288280 6.907393 + 66 (DLTG)--V 4.396875 5.379505 + 67 (DLTG)--V 4.396875 5.379505 + 68 (SGU)--V 4.500899 8.926158 + 69 (PIU)--V 4.527525 6.155028 + 70 (PIU)--V 4.527525 6.155028 + 71 (SGG)--V 4.553059 6.897664 + 72 (PHIU)--V 4.661240 5.430277 + 73 (PHIU)--V 4.661240 5.430277 + 74 (PHIG)--V 5.042165 5.825654 + 75 (PHIG)--V 5.042165 5.825654 + 76 (DLTG)--V 5.076391 6.778405 + 77 (DLTG)--V 5.076391 6.778405 + 78 (DLTU)--V 5.156351 6.712868 + 79 (DLTU)--V 5.156351 6.712868 + 80 (SGU)--V 5.192211 6.271057 + 81 (PIG)--V 5.409405 7.808620 + 82 (PIG)--V 5.409405 7.808620 + 83 (PIU)--V 5.591477 6.925814 + 84 (PIU)--V 5.591477 6.925814 + 85 (DLTU)--V 5.743803 6.857365 + 86 (DLTU)--V 5.743803 6.857365 + 87 (SGG)--V 6.729231 10.577979 + 88 (SGU)--V 6.768368 10.388240 + 89 (PIG)--V 6.874892 8.472051 + 90 (PIG)--V 6.874892 8.472051 + 91 (SGG)--V 10.891856 28.779783 + 92 (SGU)--V 19.213132 45.407398 + Total kinetic energy from orbitals= 1.087292983231D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 N(14) 0.00000 0.00000 0.00000 0.00000 + 2 N(14) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 08:00:17 2019, MaxMem= 13421772800 cpu: 6.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\N2\LOOS\05-Apr-2019\0 + \\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\N\N,1,1.0987918\\ + Version=ES64L-G09RevD.01\State=1-SGG\HF=-108.9844775\MP2=-109.3642483\ + MP3=-109.3558507\PUHF=-108.9844775\PMP2-0=-109.3642483\MP4SDQ=-109.363 + 7777\CCSD=-109.361565\CCSD(T)=-109.3807749\RMSD=1.771e-09\PG=D*H [C*(N + 1.N1)]\\@ + + + The most important thing in communication is to hear what isn't being said. + -- Peter F. Drucker + Job cpu time: 0 days 3 hours 35 minutes 26.4 seconds. + File lengths (MBytes): RWF= 91 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 08:00:17 2019. diff --git a/G09/Large_core/Molecules/avtz/N2H4.out b/G09/Large_core/Molecules/avtz/N2H4.out new file mode 100644 index 0000000..1dc46ca --- /dev/null +++ b/G09/Large_core/Molecules/avtz/N2H4.out @@ -0,0 +1,18788 @@ + Entering Gaussian System, Link 0=g09 + Input=N2H4.inp + Output=N2H4.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-130261.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 130262. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 08:00:17 2019, MaxMem= 13421772800 cpu: 1.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + N + N 1 AA + H 1 AH4 2 H4AA + H 1 AH5 2 H5AA 3 H4AH5 1 + H 2 AH4 1 H4AA 3 H4AAH7 0 + H 2 AH5 1 H5AA 5 H4AH5 1 + Variables: + AA 1.43688 + AH4 1.01893 + AH5 1.01495 + H4AA 111.61362 + H5AA 106.79854 + H4AH5 106.6473 + H4AAH7 27.66512 + + NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 + IAtWgt= 14 14 1 1 1 1 + AtmWgt= 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 + NucSpn= 2 2 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 + AtZNuc= 7.0000000 7.0000000 1.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Fri Apr 5 08:00:17 2019, MaxMem= 13421772800 cpu: 1.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.000000 + 2 7 0 0.000000 0.000000 1.436877 + 3 1 0 0.947289 0.000000 -0.375319 + 4 1 0 -0.428970 0.871819 -0.293328 + 5 1 0 0.838991 0.439829 1.812196 + 6 1 0 0.024859 -0.971321 1.730205 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 N 0.000000 + 2 N 1.436877 0.000000 + 3 H 1.018931 2.044849 0.000000 + 4 H 1.014950 1.984362 1.631220 0.000000 + 5 H 2.044849 1.018931 2.233920 2.495510 0.000000 + 6 H 1.984362 1.014950 2.495510 2.774493 1.631220 + 6 + 6 H 0.000000 + Stoichiometry H4N2 + Framework group C2[X(H4N2)] + Deg. of freedom 7 + Full point group C2 NOp 2 + Largest Abelian subgroup C2 NOp 2 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.718439 -0.079081 + 2 7 0 0.000000 -0.718439 -0.079081 + 3 1 0 0.226483 1.093757 0.840735 + 4 1 0 -0.949095 1.011767 -0.287171 + 5 1 0 -0.226483 -1.093757 0.840735 + 6 1 0 0.949095 -1.011767 -0.287171 + --------------------------------------------------------------------- + Rotational constants (GHZ): 143.2866596 24.3216295 24.2396954 + Leave Link 202 at Fri Apr 5 08:00:18 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 104 were deleted. + AO basis set (Overlap normalization): + Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 1.357652065013 -0.149440791602 + 0.1142000000D+05 0.5345638595D-03 + 0.1712000000D+04 0.4134356596D-02 + 0.3893000000D+03 0.2123353578D-01 + 0.1100000000D+03 0.8250062241D-01 + 0.3557000000D+02 0.2381388709D+00 + 0.1254000000D+02 0.4425515469D+00 + 0.4644000000D+01 0.3537574220D+00 + Atom N1 Shell 2 S 6 bf 2 - 2 0.000000000000 1.357652065013 -0.149440791602 + 0.3893000000D+03 -0.4898673501D-04 + 0.1100000000D+03 -0.1195273230D-02 + 0.3557000000D+02 -0.1034907144D-01 + 0.1254000000D+02 -0.6486801896D-01 + 0.4644000000D+01 -0.1715524774D+00 + 0.5118000000D+00 0.1072895678D+01 + Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 1.357652065013 -0.149440791602 + 0.1293000000D+01 0.1000000000D+01 + Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 1.357652065013 -0.149440791602 + 0.1787000000D+00 0.1000000000D+01 + Atom N1 Shell 5 S 1 bf 5 - 5 0.000000000000 1.357652065013 -0.149440791602 + 0.5760000000D-01 0.1000000000D+01 + Atom N1 Shell 6 P 3 bf 6 - 8 0.000000000000 1.357652065013 -0.149440791602 + 0.2663000000D+02 0.3980721230D-01 + 0.5948000000D+01 0.2490026605D+00 + 0.1742000000D+01 0.8104797267D+00 + Atom N1 Shell 7 P 1 bf 9 - 11 0.000000000000 1.357652065013 -0.149440791602 + 0.5550000000D+00 0.1000000000D+01 + Atom N1 Shell 8 P 1 bf 12 - 14 0.000000000000 1.357652065013 -0.149440791602 + 0.1725000000D+00 0.1000000000D+01 + Atom N1 Shell 9 P 1 bf 15 - 17 0.000000000000 1.357652065013 -0.149440791602 + 0.4910000000D-01 0.1000000000D+01 + Atom N1 Shell 10 D 1 bf 18 - 22 0.000000000000 1.357652065013 -0.149440791602 + 0.1654000000D+01 0.1000000000D+01 + Atom N1 Shell 11 D 1 bf 23 - 27 0.000000000000 1.357652065013 -0.149440791602 + 0.4690000000D+00 0.1000000000D+01 + Atom N1 Shell 12 D 1 bf 28 - 32 0.000000000000 1.357652065013 -0.149440791602 + 0.1510000000D+00 0.1000000000D+01 + Atom N1 Shell 13 F 1 bf 33 - 39 0.000000000000 1.357652065013 -0.149440791602 + 0.1093000000D+01 0.1000000000D+01 + Atom N1 Shell 14 F 1 bf 40 - 46 0.000000000000 1.357652065013 -0.149440791602 + 0.3640000000D+00 0.1000000000D+01 + Atom N2 Shell 15 S 7 bf 47 - 47 0.000000000000 -1.357652065013 -0.149440791602 + 0.1142000000D+05 0.5345638595D-03 + 0.1712000000D+04 0.4134356596D-02 + 0.3893000000D+03 0.2123353578D-01 + 0.1100000000D+03 0.8250062241D-01 + 0.3557000000D+02 0.2381388709D+00 + 0.1254000000D+02 0.4425515469D+00 + 0.4644000000D+01 0.3537574220D+00 + Atom N2 Shell 16 S 6 bf 48 - 48 0.000000000000 -1.357652065013 -0.149440791602 + 0.3893000000D+03 -0.4898673501D-04 + 0.1100000000D+03 -0.1195273230D-02 + 0.3557000000D+02 -0.1034907144D-01 + 0.1254000000D+02 -0.6486801896D-01 + 0.4644000000D+01 -0.1715524774D+00 + 0.5118000000D+00 0.1072895678D+01 + Atom N2 Shell 17 S 1 bf 49 - 49 0.000000000000 -1.357652065013 -0.149440791602 + 0.1293000000D+01 0.1000000000D+01 + Atom N2 Shell 18 S 1 bf 50 - 50 0.000000000000 -1.357652065013 -0.149440791602 + 0.1787000000D+00 0.1000000000D+01 + Atom N2 Shell 19 S 1 bf 51 - 51 0.000000000000 -1.357652065013 -0.149440791602 + 0.5760000000D-01 0.1000000000D+01 + Atom N2 Shell 20 P 3 bf 52 - 54 0.000000000000 -1.357652065013 -0.149440791602 + 0.2663000000D+02 0.3980721230D-01 + 0.5948000000D+01 0.2490026605D+00 + 0.1742000000D+01 0.8104797267D+00 + Atom N2 Shell 21 P 1 bf 55 - 57 0.000000000000 -1.357652065013 -0.149440791602 + 0.5550000000D+00 0.1000000000D+01 + Atom N2 Shell 22 P 1 bf 58 - 60 0.000000000000 -1.357652065013 -0.149440791602 + 0.1725000000D+00 0.1000000000D+01 + Atom N2 Shell 23 P 1 bf 61 - 63 0.000000000000 -1.357652065013 -0.149440791602 + 0.4910000000D-01 0.1000000000D+01 + Atom N2 Shell 24 D 1 bf 64 - 68 0.000000000000 -1.357652065013 -0.149440791602 + 0.1654000000D+01 0.1000000000D+01 + Atom N2 Shell 25 D 1 bf 69 - 73 0.000000000000 -1.357652065013 -0.149440791602 + 0.4690000000D+00 0.1000000000D+01 + Atom N2 Shell 26 D 1 bf 74 - 78 0.000000000000 -1.357652065013 -0.149440791602 + 0.1510000000D+00 0.1000000000D+01 + Atom N2 Shell 27 F 1 bf 79 - 85 0.000000000000 -1.357652065013 -0.149440791602 + 0.1093000000D+01 0.1000000000D+01 + Atom N2 Shell 28 F 1 bf 86 - 92 0.000000000000 -1.357652065013 -0.149440791602 + 0.3640000000D+00 0.1000000000D+01 + Atom H3 Shell 29 S 3 bf 93 - 93 0.427990445146 2.066901491959 1.588759742658 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H3 Shell 30 S 1 bf 94 - 94 0.427990445146 2.066901491959 1.588759742658 + 0.3258000000D+00 0.1000000000D+01 + Atom H3 Shell 31 S 1 bf 95 - 95 0.427990445146 2.066901491959 1.588759742658 + 0.1027000000D+00 0.1000000000D+01 + Atom H3 Shell 32 S 1 bf 96 - 96 0.427990445146 2.066901491959 1.588759742658 + 0.2526000000D-01 0.1000000000D+01 + Atom H3 Shell 33 P 1 bf 97 - 99 0.427990445146 2.066901491959 1.588759742658 + 0.1407000000D+01 0.1000000000D+01 + Atom H3 Shell 34 P 1 bf 100 - 102 0.427990445146 2.066901491959 1.588759742658 + 0.3880000000D+00 0.1000000000D+01 + Atom H3 Shell 35 P 1 bf 103 - 105 0.427990445146 2.066901491959 1.588759742658 + 0.1020000000D+00 0.1000000000D+01 + Atom H3 Shell 36 D 1 bf 106 - 110 0.427990445146 2.066901491959 1.588759742658 + 0.1057000000D+01 0.1000000000D+01 + Atom H3 Shell 37 D 1 bf 111 - 115 0.427990445146 2.066901491959 1.588759742658 + 0.2470000000D+00 0.1000000000D+01 + Atom H4 Shell 38 S 3 bf 116 - 116 -1.793529597451 1.911962076662 -0.542674201445 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H4 Shell 39 S 1 bf 117 - 117 -1.793529597451 1.911962076662 -0.542674201445 + 0.3258000000D+00 0.1000000000D+01 + Atom H4 Shell 40 S 1 bf 118 - 118 -1.793529597451 1.911962076662 -0.542674201445 + 0.1027000000D+00 0.1000000000D+01 + Atom H4 Shell 41 S 1 bf 119 - 119 -1.793529597451 1.911962076662 -0.542674201445 + 0.2526000000D-01 0.1000000000D+01 + Atom H4 Shell 42 P 1 bf 120 - 122 -1.793529597451 1.911962076662 -0.542674201445 + 0.1407000000D+01 0.1000000000D+01 + Atom H4 Shell 43 P 1 bf 123 - 125 -1.793529597451 1.911962076662 -0.542674201445 + 0.3880000000D+00 0.1000000000D+01 + Atom H4 Shell 44 P 1 bf 126 - 128 -1.793529597451 1.911962076662 -0.542674201445 + 0.1020000000D+00 0.1000000000D+01 + Atom H4 Shell 45 D 1 bf 129 - 133 -1.793529597451 1.911962076662 -0.542674201445 + 0.1057000000D+01 0.1000000000D+01 + Atom H4 Shell 46 D 1 bf 134 - 138 -1.793529597451 1.911962076662 -0.542674201445 + 0.2470000000D+00 0.1000000000D+01 + Atom H5 Shell 47 S 3 bf 139 - 139 -0.427990445146 -2.066901491959 1.588759742658 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H5 Shell 48 S 1 bf 140 - 140 -0.427990445146 -2.066901491959 1.588759742658 + 0.3258000000D+00 0.1000000000D+01 + Atom H5 Shell 49 S 1 bf 141 - 141 -0.427990445146 -2.066901491959 1.588759742658 + 0.1027000000D+00 0.1000000000D+01 + Atom H5 Shell 50 S 1 bf 142 - 142 -0.427990445146 -2.066901491959 1.588759742658 + 0.2526000000D-01 0.1000000000D+01 + Atom H5 Shell 51 P 1 bf 143 - 145 -0.427990445146 -2.066901491959 1.588759742658 + 0.1407000000D+01 0.1000000000D+01 + Atom H5 Shell 52 P 1 bf 146 - 148 -0.427990445146 -2.066901491959 1.588759742658 + 0.3880000000D+00 0.1000000000D+01 + Atom H5 Shell 53 P 1 bf 149 - 151 -0.427990445146 -2.066901491959 1.588759742658 + 0.1020000000D+00 0.1000000000D+01 + Atom H5 Shell 54 D 1 bf 152 - 156 -0.427990445146 -2.066901491959 1.588759742658 + 0.1057000000D+01 0.1000000000D+01 + Atom H5 Shell 55 D 1 bf 157 - 161 -0.427990445146 -2.066901491959 1.588759742658 + 0.2470000000D+00 0.1000000000D+01 + Atom H6 Shell 56 S 3 bf 162 - 162 1.793529597451 -1.911962076662 -0.542674201445 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H6 Shell 57 S 1 bf 163 - 163 1.793529597451 -1.911962076662 -0.542674201445 + 0.3258000000D+00 0.1000000000D+01 + Atom H6 Shell 58 S 1 bf 164 - 164 1.793529597451 -1.911962076662 -0.542674201445 + 0.1027000000D+00 0.1000000000D+01 + Atom H6 Shell 59 S 1 bf 165 - 165 1.793529597451 -1.911962076662 -0.542674201445 + 0.2526000000D-01 0.1000000000D+01 + Atom H6 Shell 60 P 1 bf 166 - 168 1.793529597451 -1.911962076662 -0.542674201445 + 0.1407000000D+01 0.1000000000D+01 + Atom H6 Shell 61 P 1 bf 169 - 171 1.793529597451 -1.911962076662 -0.542674201445 + 0.3880000000D+00 0.1000000000D+01 + Atom H6 Shell 62 P 1 bf 172 - 174 1.793529597451 -1.911962076662 -0.542674201445 + 0.1020000000D+00 0.1000000000D+01 + Atom H6 Shell 63 D 1 bf 175 - 179 1.793529597451 -1.911962076662 -0.542674201445 + 0.1057000000D+01 0.1000000000D+01 + Atom H6 Shell 64 D 1 bf 180 - 184 1.793529597451 -1.911962076662 -0.542674201445 + 0.2470000000D+00 0.1000000000D+01 + There are 105 symmetry adapted cartesian basis functions of A symmetry. + There are 105 symmetry adapted cartesian basis functions of B symmetry. + There are 92 symmetry adapted basis functions of A symmetry. + There are 92 symmetry adapted basis functions of B symmetry. + 184 basis functions, 252 primitive gaussians, 210 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 41.4730057452 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 08:00:18 2019, MaxMem= 13421772800 cpu: 0.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 184 RedAO= T EigKep= 5.67D-05 NBF= 92 92 + NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 92 92 + Leave Link 302 at Fri Apr 5 08:00:18 2019, MaxMem= 13421772800 cpu: 4.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 08:00:18 2019, MaxMem= 13421772800 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.53D-02 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -111.403380866409 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) + Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) + (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) + (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) + (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) + (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) + (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) + (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) + (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) + (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) + (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) + (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) + (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) + (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) + (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) + (B) (A) (B) (A) (B) (B) (A) + The electronic state of the initial guess is 1-A. + Leave Link 401 at Fri Apr 5 08:00:18 2019, MaxMem= 13421772800 cpu: 7.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=217485352. + IVT= 157662 IEndB= 157662 NGot= 13421772800 MDV= 13276718359 + LenX= 13276718359 LenY= 13276673818 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -111.114052456885 + DIIS: error= 4.12D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -111.114052456885 IErMin= 1 ErrMin= 4.12D-02 + ErrMax= 4.12D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-01 BMatP= 2.60D-01 + IDIUse=3 WtCom= 5.88D-01 WtEn= 4.12D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.409 Goal= None Shift= 0.000 + GapD= 0.409 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=1.82D-03 MaxDP=7.23D-02 OVMax= 1.04D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -111.199793809674 Delta-E= -0.085741352789 Rises=F Damp=F + DIIS: error= 1.71D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -111.199793809674 IErMin= 2 ErrMin= 1.71D-02 + ErrMax= 1.71D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-02 BMatP= 2.60D-01 + IDIUse=3 WtCom= 8.29D-01 WtEn= 1.71D-01 + Coeff-Com: 0.201D+00 0.799D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.167D+00 0.833D+00 + Gap= 0.474 Goal= None Shift= 0.000 + RMSDP=7.91D-04 MaxDP=2.32D-02 DE=-8.57D-02 OVMax= 5.29D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -111.224132317639 Delta-E= -0.024338507965 Rises=F Damp=F + DIIS: error= 4.60D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -111.224132317639 IErMin= 3 ErrMin= 4.60D-03 + ErrMax= 4.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-03 BMatP= 3.55D-02 + IDIUse=3 WtCom= 9.54D-01 WtEn= 4.60D-02 + Coeff-Com: -0.250D-01 0.212D+00 0.813D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.239D-01 0.202D+00 0.821D+00 + Gap= 0.441 Goal= None Shift= 0.000 + RMSDP=1.75D-04 MaxDP=3.84D-03 DE=-2.43D-02 OVMax= 1.29D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -111.226928203074 Delta-E= -0.002795885435 Rises=F Damp=F + DIIS: error= 4.97D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -111.226928203074 IErMin= 4 ErrMin= 4.97D-04 + ErrMax= 4.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-05 BMatP= 3.53D-03 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.97D-03 + Coeff-Com: -0.909D-03-0.205D-01-0.287D-01 0.105D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.904D-03-0.204D-01-0.286D-01 0.105D+01 + Gap= 0.442 Goal= None Shift= 0.000 + RMSDP=3.21D-05 MaxDP=1.20D-03 DE=-2.80D-03 OVMax= 1.87D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -111.226963132800 Delta-E= -0.000034929726 Rises=F Damp=F + DIIS: error= 1.33D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -111.226963132800 IErMin= 5 ErrMin= 1.33D-04 + ErrMax= 1.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-06 BMatP= 1.91D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03 + Coeff-Com: 0.179D-02-0.114D-01-0.519D-01-0.215D+00 0.128D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.179D-02-0.114D-01-0.518D-01-0.215D+00 0.128D+01 + Gap= 0.442 Goal= None Shift= 0.000 + RMSDP=1.71D-05 MaxDP=7.44D-04 DE=-3.49D-05 OVMax= 1.03D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -111.226967953127 Delta-E= -0.000004820327 Rises=F Damp=F + DIIS: error= 2.24D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -111.226967953127 IErMin= 6 ErrMin= 2.24D-05 + ErrMax= 2.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-08 BMatP= 1.73D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.362D-03 0.309D-02 0.132D-01 0.192D-01-0.316D+00 0.128D+01 + Coeff: -0.362D-03 0.309D-02 0.132D-01 0.192D-01-0.316D+00 0.128D+01 + Gap= 0.443 Goal= None Shift= 0.000 + RMSDP=3.66D-06 MaxDP=1.90D-04 DE=-4.82D-06 OVMax= 2.42D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -111.226968104628 Delta-E= -0.000000151501 Rises=F Damp=F + DIIS: error= 4.07D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -111.226968104628 IErMin= 7 ErrMin= 4.07D-06 + ErrMax= 4.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-09 BMatP= 4.52D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.192D-04 0.373D-04-0.173D-03 0.353D-02 0.999D-02-0.220D+00 + Coeff-Com: 0.121D+01 + Coeff: -0.192D-04 0.373D-04-0.173D-03 0.353D-02 0.999D-02-0.220D+00 + Coeff: 0.121D+01 + Gap= 0.443 Goal= None Shift= 0.000 + RMSDP=5.36D-07 MaxDP=2.46D-05 DE=-1.52D-07 OVMax= 4.45D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -111.226968110141 Delta-E= -0.000000005512 Rises=F Damp=F + DIIS: error= 1.14D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -111.226968110141 IErMin= 8 ErrMin= 1.14D-06 + ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-11 BMatP= 1.77D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.145D-04-0.114D-03-0.533D-03-0.191D-02 0.153D-01-0.546D-01 + Coeff-Com: -0.545D-01 0.110D+01 + Coeff: 0.145D-04-0.114D-03-0.533D-03-0.191D-02 0.153D-01-0.546D-01 + Coeff: -0.545D-01 0.110D+01 + Gap= 0.443 Goal= None Shift= 0.000 + RMSDP=1.12D-07 MaxDP=5.10D-06 DE=-5.51D-09 OVMax= 1.14D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -111.226968110396 Delta-E= -0.000000000255 Rises=F Damp=F + DIIS: error= 3.81D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -111.226968110396 IErMin= 9 ErrMin= 3.81D-07 + ErrMax= 3.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-12 BMatP= 8.90D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.168D-05 0.213D-04 0.118D-03-0.650D-04-0.255D-02 0.211D-01 + Coeff-Com: -0.463D-01-0.239D+00 0.127D+01 + Coeff: -0.168D-05 0.213D-04 0.118D-03-0.650D-04-0.255D-02 0.211D-01 + Coeff: -0.463D-01-0.239D+00 0.127D+01 + Gap= 0.443 Goal= None Shift= 0.000 + RMSDP=2.34D-08 MaxDP=8.59D-07 DE=-2.55D-10 OVMax= 3.16D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -111.226968110412 Delta-E= -0.000000000016 Rises=F Damp=F + DIIS: error= 9.46D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -111.226968110412 IErMin=10 ErrMin= 9.46D-08 + ErrMax= 9.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-13 BMatP= 4.87D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.163D-06-0.451D-05-0.295D-04 0.810D-04 0.522D-03-0.643D-02 + Coeff-Com: 0.219D-01 0.411D-01-0.462D+00 0.141D+01 + Coeff: 0.163D-06-0.451D-05-0.295D-04 0.810D-04 0.522D-03-0.643D-02 + Coeff: 0.219D-01 0.411D-01-0.462D+00 0.141D+01 + Gap= 0.443 Goal= None Shift= 0.000 + RMSDP=7.92D-09 MaxDP=3.10D-07 DE=-1.63D-11 OVMax= 8.50D-07 + + SCF Done: E(ROHF) = -111.226968110 A.U. after 10 cycles + NFock= 10 Conv=0.79D-08 -V/T= 2.0020 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.110052764383D+02 PE=-3.440341549679D+02 EE= 8.032890467394D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 08:00:22 2019, MaxMem= 13421772800 cpu: 77.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.53D-02 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.81D-04 + Largest core mixing into a valence orbital is 3.10D-05 + Largest valence mixing into a core orbital is 1.81D-04 + Largest core mixing into a valence orbital is 3.10D-05 + Range of M.O.s used for correlation: 3 184 + NBasis= 184 NAE= 9 NBE= 9 NFC= 2 NFV= 0 + NROrb= 182 NOA= 7 NOB= 7 NVA= 175 NVB= 175 + + **** Warning!!: The largest alpha MO coefficient is 0.26161428D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.26161428D+02 + + Singles contribution to E2= -0.2256830170D-13 + Leave Link 801 at Fri Apr 5 08:00:22 2019, MaxMem= 13421772800 cpu: 17.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 13420678538 + LASXX= 10248649 LTotXX= 10248649 LenRXX= 20681890 + LTotAB= 10433241 MaxLAS= 14752920 LenRXY= 0 + NonZer= 30930539 LenScr= 46858240 LnRSAI= 14752920 + LnScr1= 22544384 LExtra= 0 Total= 104837434 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 7 LenV= 13420678538 + LASXX= 10248649 LTotXX= 10248649 LenRXX= 19896881 + LTotAB= 9648232 MaxLAS= 14752920 LenRXY= 0 + NonZer= 30145530 LenScr= 45613056 LnRSAI= 14752920 + LnScr1= 22544384 LExtra= 0 Total= 102807241 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1540866751D-01 E2= -0.5238461231D-01 + alpha-beta T2 = 0.9403012651D-01 E2= -0.3449523028D+00 + beta-beta T2 = 0.1540866751D-01 E2= -0.5238461231D-01 + ANorm= 0.1060588262D+01 + E2 = -0.4497215274D+00 EUMP2 = -0.11167668963781D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.11122696811D+03 E(PMP2)= -0.11167668964D+03 + Leave Link 804 at Fri Apr 5 08:00:28 2019, MaxMem= 13421772800 cpu: 142.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=217329364. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + MP4(R+Q)= 0.24611185D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 9.3942538D-02 conv= 1.00D-05. + RLE energy= -0.4402445953 + E3= -0.14930248D-01 EROMP3= -0.11169161989D+03 + E4(SDQ)= -0.23511435D-02 ROMP4(SDQ)= -0.11169397103D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.44004059 E(Corr)= -111.66700870 + NORM(A)= 0.10575992D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.4917489D-01 conv= 1.00D-05. + RLE energy= -0.4433329129 + DE(Corr)= -0.45472082 E(CORR)= -111.68168893 Delta=-1.47D-02 + NORM(A)= 0.10583998D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 3.7109515D-01 conv= 1.00D-05. + RLE energy= -0.4552973944 + DE(Corr)= -0.45679150 E(CORR)= -111.68375961 Delta=-2.07D-03 + NORM(A)= 0.10627227D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.0075176D-01 conv= 1.00D-05. + RLE energy= -0.4691653674 + DE(Corr)= -0.46127365 E(CORR)= -111.68824176 Delta=-4.48D-03 + NORM(A)= 0.10698445D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.8002076D-02 conv= 1.00D-05. + RLE energy= -0.4665301739 + DE(Corr)= -0.46777923 E(CORR)= -111.69474734 Delta=-6.51D-03 + NORM(A)= 0.10685120D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.1333066D-03 conv= 1.00D-05. + RLE energy= -0.4666128146 + DE(Corr)= -0.46655853 E(CORR)= -111.69352664 Delta= 1.22D-03 + NORM(A)= 0.10685892D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.3952129D-03 conv= 1.00D-05. + RLE energy= -0.4666033778 + DE(Corr)= -0.46660433 E(CORR)= -111.69357244 Delta=-4.58D-05 + NORM(A)= 0.10685972D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 6.8886807D-04 conv= 1.00D-05. + RLE energy= -0.4666055925 + DE(Corr)= -0.46660841 E(CORR)= -111.69357652 Delta=-4.07D-06 + NORM(A)= 0.10685984D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 2.8023197D-04 conv= 1.00D-05. + RLE energy= -0.4666056908 + DE(Corr)= -0.46660458 E(CORR)= -111.69357269 Delta= 3.83D-06 + NORM(A)= 0.10685998D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.2723015D-04 conv= 1.00D-05. + RLE energy= -0.4666042044 + DE(Corr)= -0.46660536 E(CORR)= -111.69357347 Delta=-7.83D-07 + NORM(A)= 0.10685990D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 4.6096969D-05 conv= 1.00D-05. + RLE energy= -0.4666050595 + DE(Corr)= -0.46660497 E(CORR)= -111.69357308 Delta= 3.88D-07 + NORM(A)= 0.10685993D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 1.7615074D-05 conv= 1.00D-05. + RLE energy= -0.4666050579 + DE(Corr)= -0.46660505 E(CORR)= -111.69357316 Delta=-7.88D-08 + NORM(A)= 0.10685994D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 140 + NAB= 49 NAA= 21 NBB= 21. + Norm of the A-vectors is 9.0879152D-06 conv= 1.00D-05. + RLE energy= -0.4666051648 + DE(Corr)= -0.46660514 E(CORR)= -111.69357325 Delta=-8.49D-08 + NORM(A)= 0.10685995D+01 + CI/CC converged in 13 iterations to DelEn=-8.49D-08 Conv= 1.00D-07 ErrA1= 9.09D-06 Conv= 1.00D-05 + Largest amplitude= 2.19D-02 + Time for triples= 31659.84 seconds. + T4(CCSD)= -0.18149196D-01 + T5(CCSD)= 0.44192169D-03 + CCSD(T)= -0.11171128052D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 08:27:08 2019, MaxMem= 13421772800 cpu: 37076.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) + Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) + (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) + (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) + (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) + (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) + (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) + (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) + (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) + (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) + (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) + (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) + (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) + (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) + (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) + (B) (A) (B) (A) (B) (B) (A) + The electronic state is 1-A. + Alpha occ. eigenvalues -- -15.57259 -15.57214 -1.25493 -1.01023 -0.67481 + Alpha occ. eigenvalues -- -0.66658 -0.60404 -0.41686 -0.41336 + Alpha virt. eigenvalues -- 0.02918 0.04236 0.04865 0.05187 0.12881 + Alpha virt. eigenvalues -- 0.13161 0.13691 0.14698 0.15578 0.17337 + Alpha virt. eigenvalues -- 0.17374 0.20175 0.20999 0.24246 0.26953 + Alpha virt. eigenvalues -- 0.29546 0.30085 0.30512 0.34727 0.35771 + Alpha virt. eigenvalues -- 0.35840 0.36402 0.38231 0.38564 0.43521 + Alpha virt. eigenvalues -- 0.44165 0.45868 0.46329 0.48730 0.48832 + Alpha virt. eigenvalues -- 0.55538 0.56209 0.58026 0.62834 0.63575 + Alpha virt. eigenvalues -- 0.65608 0.66696 0.68236 0.69554 0.81024 + Alpha virt. eigenvalues -- 0.83071 0.85016 0.86353 0.86523 0.89331 + Alpha virt. eigenvalues -- 0.91430 0.92647 0.92746 0.97228 1.00059 + Alpha virt. eigenvalues -- 1.00251 1.02314 1.03762 1.04776 1.08538 + Alpha virt. eigenvalues -- 1.08597 1.09190 1.10625 1.11903 1.15050 + Alpha virt. eigenvalues -- 1.15071 1.19682 1.20278 1.22628 1.22696 + Alpha virt. eigenvalues -- 1.28255 1.28328 1.32679 1.38319 1.42819 + Alpha virt. eigenvalues -- 1.43934 1.44641 1.51313 1.55031 1.57359 + Alpha virt. eigenvalues -- 1.71109 1.73763 1.74084 1.78848 1.81470 + Alpha virt. eigenvalues -- 1.83643 1.87698 1.95625 1.97530 2.01975 + Alpha virt. eigenvalues -- 2.03534 2.05539 2.06641 2.10324 2.12573 + Alpha virt. eigenvalues -- 2.15642 2.17852 2.22356 2.25496 2.30102 + Alpha virt. eigenvalues -- 2.36292 2.37897 2.40685 2.43580 2.45657 + Alpha virt. eigenvalues -- 2.49150 2.51429 2.59842 2.68706 2.72423 + Alpha virt. eigenvalues -- 2.77328 2.94752 3.50976 3.54219 3.75313 + Alpha virt. eigenvalues -- 3.76513 3.82453 4.00069 4.06554 4.11114 + Alpha virt. eigenvalues -- 4.12879 4.16788 4.18238 4.24469 4.25307 + Alpha virt. eigenvalues -- 4.26839 4.29967 4.34405 4.34995 4.44104 + Alpha virt. eigenvalues -- 4.45822 4.47253 4.51190 4.51687 4.56895 + Alpha virt. eigenvalues -- 4.61499 4.63577 4.69964 4.72904 4.75802 + Alpha virt. eigenvalues -- 4.82310 4.84634 4.88228 4.91447 4.94843 + Alpha virt. eigenvalues -- 4.97186 4.98244 5.03872 5.14538 5.14646 + Alpha virt. eigenvalues -- 5.17159 5.21568 5.29806 5.44148 5.54146 + Alpha virt. eigenvalues -- 5.62492 5.68224 5.71751 5.76521 5.92761 + Alpha virt. eigenvalues -- 5.93544 5.97937 5.99386 6.12162 6.14116 + Alpha virt. eigenvalues -- 6.16200 6.16910 6.34924 6.37796 6.59453 + Alpha virt. eigenvalues -- 6.73983 6.81739 6.96188 7.07433 7.17735 + Alpha virt. eigenvalues -- 7.38725 7.74415 7.74855 16.53959 16.75826 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -15.57259 -15.57214 -1.25493 -1.01023 -0.67481 + 1 1 N 1S 0.69142 0.69143 -0.13747 -0.12653 0.01174 + 2 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0.00085 0.00042 0.00042 0.00000 + 40 14F 0 0.00115 0.00058 0.00058 0.00000 + 41 14F+1 -0.00010 -0.00005 -0.00005 0.00000 + 42 14F-1 0.00034 0.00017 0.00017 0.00000 + 43 14F+2 0.00127 0.00063 0.00063 0.00000 + 44 14F-2 -0.00015 -0.00008 -0.00008 0.00000 + 45 14F+3 0.00268 0.00134 0.00134 0.00000 + 46 14F-3 -0.00035 -0.00017 -0.00017 0.00000 + 47 2 N 1S 1.96318 0.98159 0.98159 0.00000 + 48 2S 0.90835 0.45418 0.45418 0.00000 + 49 3S 0.19706 0.09853 0.09853 0.00000 + 50 4S 0.53828 0.26914 0.26914 0.00000 + 51 5S 0.04490 0.02245 0.02245 0.00000 + 52 6PX 0.35389 0.17695 0.17695 0.00000 + 53 6PY 0.25701 0.12851 0.12851 0.00000 + 54 6PZ 0.35844 0.17922 0.17922 0.00000 + 55 7PX 0.63418 0.31709 0.31709 0.00000 + 56 7PY 0.51159 0.25579 0.25579 0.00000 + 57 7PZ 0.64412 0.32206 0.32206 0.00000 + 58 8PX 0.31950 0.15975 0.15975 0.00000 + 59 8PY 0.18443 0.09221 0.09221 0.00000 + 60 8PZ 0.34012 0.17006 0.17006 0.00000 + 61 9PX 0.01258 0.00629 0.00629 0.00000 + 62 9PY -0.00309 -0.00155 -0.00155 0.00000 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14F 0 0.00115 0.00058 0.00058 0.00000 + 87 14F+1 -0.00010 -0.00005 -0.00005 0.00000 + 88 14F-1 0.00034 0.00017 0.00017 0.00000 + 89 14F+2 0.00127 0.00063 0.00063 0.00000 + 90 14F-2 -0.00015 -0.00008 -0.00008 0.00000 + 91 14F+3 0.00268 0.00134 0.00134 0.00000 + 92 14F-3 -0.00035 -0.00017 -0.00017 0.00000 + 93 3 H 1S 0.26462 0.13231 0.13231 0.00000 + 94 2S 0.45000 0.22500 0.22500 0.00000 + 95 3S 0.02543 0.01272 0.01272 0.00000 + 96 4S -0.00141 -0.00070 -0.00070 0.00000 + 97 5PX 0.00282 0.00141 0.00141 0.00000 + 98 5PY 0.00295 0.00147 0.00147 0.00000 + 99 5PZ 0.00897 0.00448 0.00448 0.00000 + 100 6PX 0.01939 0.00969 0.00969 0.00000 + 101 6PY 0.01626 0.00813 0.00813 0.00000 + 102 6PZ 0.00695 0.00347 0.00347 0.00000 + 103 7PX 0.01107 0.00553 0.00553 0.00000 + 104 7PY 0.00447 0.00223 0.00223 0.00000 + 105 7PZ 0.00349 0.00175 0.00175 0.00000 + 106 8D 0 0.00174 0.00087 0.00087 0.00000 + 107 8D+1 0.00112 0.00056 0.00056 0.00000 + 108 8D-1 0.00134 0.00067 0.00067 0.00000 + 109 8D+2 0.00037 0.00019 0.00019 0.00000 + 110 8D-2 0.00030 0.00015 0.00015 0.00000 + 111 9D 0 0.00313 0.00156 0.00156 0.00000 + 112 9D+1 0.00277 0.00138 0.00138 0.00000 + 113 9D-1 0.00390 0.00195 0.00195 0.00000 + 114 9D+2 0.00118 0.00059 0.00059 0.00000 + 115 9D-2 0.00097 0.00048 0.00048 0.00000 + 116 4 H 1S 0.26446 0.13223 0.13223 0.00000 + 117 2S 0.45267 0.22633 0.22633 0.00000 + 118 3S 0.01656 0.00828 0.00828 0.00000 + 119 4S -0.00313 -0.00157 -0.00157 0.00000 + 120 5PX 0.00985 0.00493 0.00493 0.00000 + 121 5PY 0.00237 0.00119 0.00119 0.00000 + 122 5PZ 0.00292 0.00146 0.00146 0.00000 + 123 6PX 0.00708 0.00354 0.00354 0.00000 + 124 6PY 0.01617 0.00809 0.00809 0.00000 + 125 6PZ 0.01952 0.00976 0.00976 0.00000 + 126 7PX -0.00270 -0.00135 -0.00135 0.00000 + 127 7PY 0.00302 0.00151 0.00151 0.00000 + 128 7PZ 0.01204 0.00602 0.00602 0.00000 + 129 8D 0 0.00064 0.00032 0.00032 0.00000 + 130 8D+1 0.00127 0.00064 0.00064 0.00000 + 131 8D-1 0.00022 0.00011 0.00011 0.00000 + 132 8D+2 0.00151 0.00076 0.00076 0.00000 + 133 8D-2 0.00136 0.00068 0.00068 0.00000 + 134 9D 0 0.00076 0.00038 0.00038 0.00000 + 135 9D+1 0.00282 0.00141 0.00141 0.00000 + 136 9D-1 0.00075 0.00037 0.00037 0.00000 + 137 9D+2 0.00116 0.00058 0.00058 0.00000 + 138 9D-2 0.00507 0.00253 0.00253 0.00000 + 139 5 H 1S 0.26462 0.13231 0.13231 0.00000 + 140 2S 0.45000 0.22500 0.22500 0.00000 + 141 3S 0.02543 0.01272 0.01272 0.00000 + 142 4S -0.00141 -0.00070 -0.00070 0.00000 + 143 5PX 0.00282 0.00141 0.00141 0.00000 + 144 5PY 0.00295 0.00147 0.00147 0.00000 + 145 5PZ 0.00897 0.00448 0.00448 0.00000 + 146 6PX 0.01939 0.00969 0.00969 0.00000 + 147 6PY 0.01626 0.00813 0.00813 0.00000 + 148 6PZ 0.00695 0.00347 0.00347 0.00000 + 149 7PX 0.01107 0.00553 0.00553 0.00000 + 150 7PY 0.00447 0.00223 0.00223 0.00000 + 151 7PZ 0.00349 0.00175 0.00175 0.00000 + 152 8D 0 0.00174 0.00087 0.00087 0.00000 + 153 8D+1 0.00112 0.00056 0.00056 0.00000 + 154 8D-1 0.00134 0.00067 0.00067 0.00000 + 155 8D+2 0.00037 0.00019 0.00019 0.00000 + 156 8D-2 0.00030 0.00015 0.00015 0.00000 + 157 9D 0 0.00313 0.00156 0.00156 0.00000 + 158 9D+1 0.00277 0.00138 0.00138 0.00000 + 159 9D-1 0.00390 0.00195 0.00195 0.00000 + 160 9D+2 0.00118 0.00059 0.00059 0.00000 + 161 9D-2 0.00097 0.00048 0.00048 0.00000 + 162 6 H 1S 0.26446 0.13223 0.13223 0.00000 + 163 2S 0.45267 0.22633 0.22633 0.00000 + 164 3S 0.01656 0.00828 0.00828 0.00000 + 165 4S -0.00313 -0.00157 -0.00157 0.00000 + 166 5PX 0.00985 0.00493 0.00493 0.00000 + 167 5PY 0.00237 0.00119 0.00119 0.00000 + 168 5PZ 0.00292 0.00146 0.00146 0.00000 + 169 6PX 0.00708 0.00354 0.00354 0.00000 + 170 6PY 0.01617 0.00809 0.00809 0.00000 + 171 6PZ 0.01952 0.00976 0.00976 0.00000 + 172 7PX -0.00270 -0.00135 -0.00135 0.00000 + 173 7PY 0.00302 0.00151 0.00151 0.00000 + 174 7PZ 0.01204 0.00602 0.00602 0.00000 + 175 8D 0 0.00064 0.00032 0.00032 0.00000 + 176 8D+1 0.00127 0.00064 0.00064 0.00000 + 177 8D-1 0.00022 0.00011 0.00011 0.00000 + 178 8D+2 0.00151 0.00076 0.00076 0.00000 + 179 8D-2 0.00136 0.00068 0.00068 0.00000 + 180 9D 0 0.00076 0.00038 0.00038 0.00000 + 181 9D+1 0.00282 0.00141 0.00141 0.00000 + 182 9D-1 0.00075 0.00037 0.00037 0.00000 + 183 9D+2 0.00116 0.00058 0.00058 0.00000 + 184 9D-2 0.00507 0.00253 0.00253 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 N 6.877259 -0.157947 0.287448 0.331096 0.055439 -0.041510 + 2 N -0.157947 6.877259 0.055439 -0.041510 0.287448 0.331096 + 3 H 0.287448 0.055439 0.534422 -0.010647 -0.032660 -0.002183 + 4 H 0.331096 -0.041510 -0.010647 0.526426 -0.002183 0.013214 + 5 H 0.055439 0.287448 -0.032660 -0.002183 0.534422 -0.010647 + 6 H -0.041510 0.331096 -0.002183 0.013214 -0.010647 0.526426 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 N -0.351785 0.000000 + 2 N -0.351785 0.000000 + 3 H 0.168181 0.000000 + 4 H 0.183604 0.000000 + 5 H 0.168181 0.000000 + 6 H 0.183604 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 N 0.000000 0.000000 + 2 N 0.000000 0.000000 + Electronic spatial extent (au): = 83.1872 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 2.1035 Tot= 2.1035 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -12.3305 YY= -13.2483 ZZ= -13.1272 + XY= -2.6692 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.5715 YY= -0.3463 ZZ= -0.2252 + XY= -2.6692 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 3.2830 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.2836 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 3.6249 XYZ= 2.3294 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -17.6448 YYYY= -64.2561 ZZZZ= -18.9676 XXXY= -1.3009 + XXXZ= 0.0000 YYYX= -1.6367 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -12.9373 XXZZ= -6.4438 YYZZ= -13.4629 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.7885 + N-N= 4.147300574520D+01 E-N=-3.440341541335D+02 KE= 1.110052764383D+02 + Symmetry A KE= 5.702144554214D+01 + Symmetry B KE= 5.398383089619D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -15.572593 22.118174 + 2 O -15.572142 22.122502 + 3 O -1.254927 1.833394 + 4 O -1.010228 1.860769 + 5 O -0.674812 1.333244 + 6 O -0.666583 1.313029 + 7 O -0.604037 1.552786 + 8 O -0.416858 1.695615 + 9 O -0.413355 1.673125 + 10 V 0.029176 0.082275 + 11 V 0.042365 0.073854 + 12 V 0.048651 0.064662 + 13 V 0.051868 0.068675 + 14 V 0.128810 0.174312 + 15 V 0.131605 0.220852 + 16 V 0.136905 0.166192 + 17 V 0.146982 0.306427 + 18 V 0.155781 0.290218 + 19 V 0.173368 0.228209 + 20 V 0.173744 0.268957 + 21 V 0.201747 0.362158 + 22 V 0.209987 0.300121 + 23 V 0.242456 0.288569 + 24 V 0.269532 0.373191 + 25 V 0.295461 0.332070 + 26 V 0.300849 0.379865 + 27 V 0.305125 0.355412 + 28 V 0.347272 0.888999 + 29 V 0.357706 0.454387 + 30 V 0.358397 0.545325 + 31 V 0.364020 0.495061 + 32 V 0.382306 0.570637 + 33 V 0.385643 0.521154 + 34 V 0.435210 0.783657 + 35 V 0.441646 0.785147 + 36 V 0.458681 0.946904 + 37 V 0.463286 0.839160 + 38 V 0.487296 0.580033 + 39 V 0.488316 1.241793 + 40 V 0.555379 1.025193 + 41 V 0.562093 0.772868 + 42 V 0.580263 0.660194 + 43 V 0.628337 0.754236 + 44 V 0.635753 1.205917 + 45 V 0.656075 0.823505 + 46 V 0.666956 0.999637 + 47 V 0.682362 0.915785 + 48 V 0.695541 0.932018 + 49 V 0.810242 1.030019 + 50 V 0.830705 0.991997 + 51 V 0.850161 0.988295 + 52 V 0.863534 1.454872 + 53 V 0.865234 1.324110 + 54 V 0.893305 1.120479 + 55 V 0.914296 1.303571 + 56 V 0.926471 1.308599 + 57 V 0.927459 1.313540 + 58 V 0.972275 1.384903 + 59 V 1.000589 1.400211 + 60 V 1.002510 1.143627 + 61 V 1.023142 1.534652 + 62 V 1.037618 1.426496 + 63 V 1.047762 1.249933 + 64 V 1.085378 1.446835 + 65 V 1.085968 1.177216 + 66 V 1.091897 1.302350 + 67 V 1.106246 1.304941 + 68 V 1.119030 1.370068 + 69 V 1.150495 1.293160 + 70 V 1.150715 1.312702 + 71 V 1.196823 1.374038 + 72 V 1.202781 1.290985 + 73 V 1.226285 1.392375 + 74 V 1.226956 1.571124 + 75 V 1.282550 1.590503 + 76 V 1.283276 1.511590 + 77 V 1.326785 1.647641 + 78 V 1.383191 1.580273 + 79 V 1.428187 1.648283 + 80 V 1.439339 1.709936 + 81 V 1.446409 1.887602 + 82 V 1.513131 1.664557 + 83 V 1.550305 1.924720 + 84 V 1.573589 1.948453 + 85 V 1.711090 2.068864 + 86 V 1.737628 2.021151 + 87 V 1.740837 2.008066 + 88 V 1.788481 2.126797 + 89 V 1.814701 2.087011 + 90 V 1.836426 2.170424 + 91 V 1.876978 2.086281 + 92 V 1.956254 2.582525 + 93 V 1.975296 2.510666 + 94 V 2.019745 2.542044 + 95 V 2.035339 2.342806 + 96 V 2.055395 2.608379 + 97 V 2.066408 2.947325 + 98 V 2.103243 2.779320 + 99 V 2.125732 2.389435 + 100 V 2.156422 2.477121 + 101 V 2.178521 2.532090 + 102 V 2.223558 2.463668 + 103 V 2.254960 3.094331 + 104 V 2.301022 2.618969 + 105 V 2.362915 2.615100 + 106 V 2.378970 2.915250 + 107 V 2.406849 2.725043 + 108 V 2.435798 2.905974 + 109 V 2.456565 2.878607 + 110 V 2.491498 3.724454 + 111 V 2.514286 2.822615 + 112 V 2.598422 2.996593 + 113 V 2.687062 3.334179 + 114 V 2.724234 3.293589 + 115 V 2.773282 3.390354 + 116 V 2.947521 4.492656 + 117 V 3.509761 4.845035 + 118 V 3.542192 4.820082 + 119 V 3.753126 4.852944 + 120 V 3.765127 6.744232 + 121 V 3.824527 5.587841 + 122 V 4.000694 4.466108 + 123 V 4.065536 5.166593 + 124 V 4.111142 4.655409 + 125 V 4.128791 6.154982 + 126 V 4.167877 4.687608 + 127 V 4.182378 5.295832 + 128 V 4.244689 5.259161 + 129 V 4.253067 5.174133 + 130 V 4.268387 5.032268 + 131 V 4.299670 5.045231 + 132 V 4.344046 5.629559 + 133 V 4.349952 5.559329 + 134 V 4.441039 5.187749 + 135 V 4.458218 5.350690 + 136 V 4.472531 5.460282 + 137 V 4.511899 5.200597 + 138 V 4.516875 4.992136 + 139 V 4.568946 6.425812 + 140 V 4.614993 5.484029 + 141 V 4.635774 5.301504 + 142 V 4.699642 6.115284 + 143 V 4.729039 5.592374 + 144 V 4.758025 5.371302 + 145 V 4.823102 6.201068 + 146 V 4.846341 5.966716 + 147 V 4.882276 5.732696 + 148 V 4.914472 5.636528 + 149 V 4.948427 5.813991 + 150 V 4.971864 5.599731 + 151 V 4.982436 6.183996 + 152 V 5.038724 5.773680 + 153 V 5.145383 6.190035 + 154 V 5.146461 5.989458 + 155 V 5.171595 5.867310 + 156 V 5.215684 6.287402 + 157 V 5.298062 6.750710 + 158 V 5.441484 6.665506 + 159 V 5.541461 6.832620 + 160 V 5.624921 7.012632 + 161 V 5.682239 7.324409 + 162 V 5.717509 7.068595 + 163 V 5.765212 7.439467 + 164 V 5.927611 7.476772 + 165 V 5.935439 7.863354 + 166 V 5.979372 7.312801 + 167 V 5.993859 7.197559 + 168 V 6.121624 7.325871 + 169 V 6.141165 7.735852 + 170 V 6.161998 8.213622 + 171 V 6.169102 8.021397 + 172 V 6.349236 7.160963 + 173 V 6.377965 7.350834 + 174 V 6.594533 7.468492 + 175 V 6.739833 8.063861 + 176 V 6.817388 7.997086 + 177 V 6.961878 8.424883 + 178 V 7.074333 8.513254 + 179 V 7.177354 8.799124 + 180 V 7.387255 9.997489 + 181 V 7.744154 9.404207 + 182 V 7.748546 9.395249 + 183 V 16.539589 40.552650 + 184 V 16.758258 40.875543 + Total kinetic energy from orbitals= 1.110052764383D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 N(14) 0.00000 0.00000 0.00000 0.00000 + 2 N(14) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + 5 H(1) 0.00000 0.00000 0.00000 0.00000 + 6 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + 5 Atom 0.000000 0.000000 0.000000 + 6 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 08:27:09 2019, MaxMem= 13421772800 cpu: 12.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\H4N2\LOOS\05-Apr-2019 + \0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\N\N,1,1.4368770 + 6\H,1,1.01893091,2,111.61361711\H,1,1.01495037,2,106.79854321,3,106.64 + 730213,1\H,2,1.01893091,1,111.61361711,3,27.6651151,0\H,2,1.01495037,1 + ,106.79854321,5,106.64730213,1\\Version=ES64L-G09RevD.01\State=1-A\HF= + -111.2269681\MP2=-111.6766896\MP3=-111.6916199\PUHF=-111.2269681\PMP2- + 0=-111.6766896\MP4SDQ=-111.693971\CCSD=-111.6935732\CCSD(T)=-111.71128 + 05\RMSD=7.922e-09\PG=C02 [X(H4N2)]\\@ + + + ALL MY ATTEMPTS TO ADAPT THE THEORETICAL FOUNDATIONS OF PHYSICS + TO THESE NEW NOTIONS FAILED COMPLETELY. IT WAS AS IF THE GROUND HAD + BEEN PULLED OUT FROM UNDER ONE WITH NO FIRM FOUNDATION TO BE SEEN ANYWHERE, + UPON WHICH ONE COULD HAVE BUILT. -- A.EINSTEIN + Job cpu time: 0 days 10 hours 22 minutes 28.8 seconds. + File lengths (MBytes): RWF= 1424 Int= 0 D2E= 0 Chk= 4 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 08:27:09 2019. diff --git a/G09/Large_core/Molecules/avtz/NH.out b/G09/Large_core/Molecules/avtz/NH.out new file mode 100644 index 0000000..a22910b --- /dev/null +++ b/G09/Large_core/Molecules/avtz/NH.out @@ -0,0 +1,3501 @@ + Entering Gaussian System, Link 0=g09 + Input=NH.inp + Output=NH.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-130686.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 130687. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 08:27:09 2019, MaxMem= 13421772800 cpu: 1.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + N + H 1 RNH + Variables: + RNH 1.04473 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 14 1 + AtmWgt= 14.0030740 1.0078250 + NucSpn= 2 1 + AtZEff= 0.0000000 0.0000000 + NQMom= 2.0440000 0.0000000 + NMagM= 0.4037610 2.7928460 + AtZNuc= 7.0000000 1.0000000 + Leave Link 101 at Fri Apr 5 08:27:09 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.044733 + --------------------------------------------------------------------- + Stoichiometry HN(3) + Framework group C*V[C*(HN)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.130592 + 2 1 0 0.000000 0.000000 -0.914141 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 492.4985012 492.4985012 + Leave Link 202 at Fri Apr 5 08:27:09 2019, MaxMem= 13421772800 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 41 were deleted. + AO basis set (Overlap normalization): + Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.246782359255 + 0.1142000000D+05 0.5345638595D-03 + 0.1712000000D+04 0.4134356596D-02 + 0.3893000000D+03 0.2123353578D-01 + 0.1100000000D+03 0.8250062241D-01 + 0.3557000000D+02 0.2381388709D+00 + 0.1254000000D+02 0.4425515469D+00 + 0.4644000000D+01 0.3537574220D+00 + Atom N1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.246782359255 + 0.3893000000D+03 -0.4898673501D-04 + 0.1100000000D+03 -0.1195273230D-02 + 0.3557000000D+02 -0.1034907144D-01 + 0.1254000000D+02 -0.6486801896D-01 + 0.4644000000D+01 -0.1715524774D+00 + 0.5118000000D+00 0.1072895678D+01 + Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.246782359255 + 0.1293000000D+01 0.1000000000D+01 + Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.246782359255 + 0.1787000000D+00 0.1000000000D+01 + Atom N1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.246782359255 + 0.5760000000D-01 0.1000000000D+01 + Atom N1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.246782359255 + 0.2663000000D+02 0.3980721230D-01 + 0.5948000000D+01 0.2490026605D+00 + 0.1742000000D+01 0.8104797267D+00 + Atom N1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.246782359255 + 0.5550000000D+00 0.1000000000D+01 + Atom N1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.246782359255 + 0.1725000000D+00 0.1000000000D+01 + Atom N1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.246782359255 + 0.4910000000D-01 0.1000000000D+01 + Atom N1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.246782359255 + 0.1654000000D+01 0.1000000000D+01 + Atom N1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.246782359255 + 0.4690000000D+00 0.1000000000D+01 + Atom N1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.246782359255 + 0.1510000000D+00 0.1000000000D+01 + Atom N1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.246782359255 + 0.1093000000D+01 0.1000000000D+01 + Atom N1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.246782359255 + 0.3640000000D+00 0.1000000000D+01 + Atom H2 Shell 15 S 3 bf 47 - 47 0.000000000000 0.000000000000 -1.727476514787 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H2 Shell 16 S 1 bf 48 - 48 0.000000000000 0.000000000000 -1.727476514787 + 0.3258000000D+00 0.1000000000D+01 + Atom H2 Shell 17 S 1 bf 49 - 49 0.000000000000 0.000000000000 -1.727476514787 + 0.1027000000D+00 0.1000000000D+01 + Atom H2 Shell 18 S 1 bf 50 - 50 0.000000000000 0.000000000000 -1.727476514787 + 0.2526000000D-01 0.1000000000D+01 + Atom H2 Shell 19 P 1 bf 51 - 53 0.000000000000 0.000000000000 -1.727476514787 + 0.1407000000D+01 0.1000000000D+01 + Atom H2 Shell 20 P 1 bf 54 - 56 0.000000000000 0.000000000000 -1.727476514787 + 0.3880000000D+00 0.1000000000D+01 + Atom H2 Shell 21 P 1 bf 57 - 59 0.000000000000 0.000000000000 -1.727476514787 + 0.1020000000D+00 0.1000000000D+01 + Atom H2 Shell 22 D 1 bf 60 - 64 0.000000000000 0.000000000000 -1.727476514787 + 0.1057000000D+01 0.1000000000D+01 + Atom H2 Shell 23 D 1 bf 65 - 69 0.000000000000 0.000000000000 -1.727476514787 + 0.2470000000D+00 0.1000000000D+01 + There are 37 symmetry adapted cartesian basis functions of A1 symmetry. + There are 7 symmetry adapted cartesian basis functions of A2 symmetry. + There are 18 symmetry adapted cartesian basis functions of B1 symmetry. + There are 18 symmetry adapted cartesian basis functions of B2 symmetry. + There are 30 symmetry adapted basis functions of A1 symmetry. + There are 7 symmetry adapted basis functions of A2 symmetry. + There are 16 symmetry adapted basis functions of B1 symmetry. + There are 16 symmetry adapted basis functions of B2 symmetry. + 69 basis functions, 99 primitive gaussians, 80 cartesian basis functions + 5 alpha electrons 3 beta electrons + nuclear repulsion energy 3.5456343097 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 08:27:09 2019, MaxMem= 13421772800 cpu: 0.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 69 RedAO= T EigKep= 9.67D-04 NBF= 30 7 16 16 + NBsUse= 69 1.00D-06 EigRej= -1.00D+00 NBFU= 30 7 16 16 + Leave Link 302 at Fri Apr 5 08:27:09 2019, MaxMem= 13421772800 cpu: 3.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 08:27:10 2019, MaxMem= 13421772800 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.53D-02 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -54.8604176140433 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) + (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (PHI) (PHI) + (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (SG) + (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) + (PI) (PI) (SG) (PI) (PI) (PHI) (PHI) (SG) (DLTA) + (DLTA) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) + (SG) (SG) + The electronic state of the initial guess is 3-SG. + Leave Link 401 at Fri Apr 5 08:27:10 2019, MaxMem= 13421772800 cpu: 5.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=4925458. + IVT= 40327 IEndB= 40327 NGot= 13421772800 MDV= 13420219505 + LenX= 13420219505 LenY= 13420212664 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2415 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -54.9585313387698 + DIIS: error= 3.86D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -54.9585313387698 IErMin= 1 ErrMin= 3.86D-02 + ErrMax= 3.86D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.24D-02 BMatP= 7.24D-02 + IDIUse=3 WtCom= 6.14D-01 WtEn= 3.86D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.186 Goal= None Shift= 0.000 + GapD= 0.186 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=1.90D-03 MaxDP=4.38D-02 OVMax= 6.71D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -54.9651291359160 Delta-E= -0.006597797146 Rises=F Damp=T + DIIS: error= 2.07D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -54.9651291359160 IErMin= 2 ErrMin= 2.07D-02 + ErrMax= 2.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-02 BMatP= 7.24D-02 + IDIUse=3 WtCom= 7.93D-01 WtEn= 2.07D-01 + Coeff-Com: -0.962D+00 0.196D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.763D+00 0.176D+01 + Gap= 0.141 Goal= None Shift= 0.000 + RMSDP=1.95D-03 MaxDP=5.46D-02 DE=-6.60D-03 OVMax= 1.16D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -54.9645392786189 Delta-E= 0.000589857297 Rises=F Damp=F + DIIS: error= 1.37D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -54.9651291359160 IErMin= 3 ErrMin= 1.37D-02 + ErrMax= 1.37D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-03 BMatP= 1.97D-02 + IDIUse=3 WtCom= 8.63D-01 WtEn= 1.37D-01 + Coeff-Com: -0.622D+00 0.119D+01 0.431D+00 + Coeff-En: 0.000D+00 0.525D+00 0.475D+00 + Coeff: -0.537D+00 0.110D+01 0.437D+00 + Gap= 0.155 Goal= None Shift= 0.000 + RMSDP=1.37D-03 MaxDP=4.33D-02 DE= 5.90D-04 OVMax= 7.53D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -54.9737443450190 Delta-E= -0.009205066400 Rises=F Damp=F + DIIS: error= 3.11D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -54.9737443450190 IErMin= 4 ErrMin= 3.11D-03 + ErrMax= 3.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-04 BMatP= 5.52D-03 + IDIUse=3 WtCom= 9.69D-01 WtEn= 3.11D-02 + Coeff-Com: -0.322D+00 0.597D+00 0.878D-01 0.637D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.312D+00 0.579D+00 0.851D-01 0.648D+00 + Gap= 0.151 Goal= None Shift= 0.000 + RMSDP=2.02D-04 MaxDP=3.96D-03 DE=-9.21D-03 OVMax= 1.00D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -54.9741939952829 Delta-E= -0.000449650264 Rises=F Damp=F + DIIS: error= 2.05D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -54.9741939952829 IErMin= 5 ErrMin= 2.05D-03 + ErrMax= 2.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-04 BMatP= 3.64D-04 + IDIUse=3 WtCom= 9.80D-01 WtEn= 2.05D-02 + Coeff-Com: 0.367D-01-0.679D-01-0.125D+00-0.672D+00 0.183D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.360D-01-0.666D-01-0.122D+00-0.658D+00 0.181D+01 + Gap= 0.148 Goal= None Shift= 0.000 + RMSDP=2.77D-04 MaxDP=8.26D-03 DE=-4.50D-04 OVMax= 1.81D-02 + + Cycle 6 Pass 1 IDiag 1: + E= -54.9744435788464 Delta-E= -0.000249583564 Rises=F Damp=F + DIIS: error= 2.82D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -54.9744435788464 IErMin= 6 ErrMin= 2.82D-04 + ErrMax= 2.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-06 BMatP= 1.19D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.82D-03 + Coeff-Com: 0.460D-01-0.858D-01 0.115D-01 0.108D-01-0.114D+00 0.113D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.459D-01-0.856D-01 0.115D-01 0.108D-01-0.114D+00 0.113D+01 + Gap= 0.149 Goal= None Shift= 0.000 + RMSDP=4.37D-05 MaxDP=9.45D-04 DE=-2.50D-04 OVMax= 1.12D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -54.9744470480341 Delta-E= -0.000003469188 Rises=F Damp=F + DIIS: error= 2.75D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -54.9744470480341 IErMin= 7 ErrMin= 2.75D-04 + ErrMax= 2.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-06 BMatP= 4.74D-06 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.75D-03 + Coeff-Com: 0.138D-01-0.260D-01 0.219D-02 0.272D-01 0.148D-01 0.310D-01 + Coeff-Com: 0.937D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: 0.138D-01-0.259D-01 0.218D-02 0.271D-01 0.148D-01 0.309D-01 + Coeff: 0.937D+00 + Gap= 0.149 Goal= None Shift= 0.000 + RMSDP=2.83D-05 MaxDP=6.09D-04 DE=-3.47D-06 OVMax= 1.45D-03 + + Cycle 8 Pass 1 IDiag 1: + E= -54.9744508883654 Delta-E= -0.000003840331 Rises=F Damp=F + DIIS: error= 7.71D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -54.9744508883654 IErMin= 8 ErrMin= 7.71D-05 + ErrMax= 7.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-07 BMatP= 2.37D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.293D-02-0.560D-02-0.790D-03 0.930D-02 0.274D-01-0.110D+00 + Coeff-Com: 0.231D+00 0.846D+00 + Coeff: 0.293D-02-0.560D-02-0.790D-03 0.930D-02 0.274D-01-0.110D+00 + Coeff: 0.231D+00 0.846D+00 + Gap= 0.149 Goal= None Shift= 0.000 + RMSDP=1.06D-05 MaxDP=3.30D-04 DE=-3.84D-06 OVMax= 5.36D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -54.9744513002659 Delta-E= -0.000000411900 Rises=F Damp=F + DIIS: error= 1.82D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -54.9744513002659 IErMin= 9 ErrMin= 1.82D-05 + ErrMax= 1.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.70D-09 BMatP= 2.31D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.786D-04 0.150D-03-0.250D-03-0.223D-02 0.274D-02 0.329D-02 + Coeff-Com: -0.785D-01-0.619D-01 0.114D+01 + Coeff: -0.786D-04 0.150D-03-0.250D-03-0.223D-02 0.274D-02 0.329D-02 + Coeff: -0.785D-01-0.619D-01 0.114D+01 + Gap= 0.149 Goal= None Shift= 0.000 + RMSDP=2.00D-06 MaxDP=5.46D-05 DE=-4.12D-07 OVMax= 1.36D-04 + + Cycle 10 Pass 1 IDiag 1: + E= -54.9744513181691 Delta-E= -0.000000017903 Rises=F Damp=F + DIIS: error= 4.43D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -54.9744513181691 IErMin=10 ErrMin= 4.43D-07 + ErrMax= 4.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-11 BMatP= 9.70D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.173D-04 0.348D-04 0.516D-04-0.901D-04-0.160D-02 0.571D-02 + Coeff-Com: -0.340D-02-0.381D-01-0.187D-01 0.106D+01 + Coeff: -0.173D-04 0.348D-04 0.516D-04-0.901D-04-0.160D-02 0.571D-02 + Coeff: -0.340D-02-0.381D-01-0.187D-01 0.106D+01 + Gap= 0.149 Goal= None Shift= 0.000 + RMSDP=5.98D-08 MaxDP=1.17D-06 DE=-1.79D-08 OVMax= 2.42D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -54.9744513181863 Delta-E= -0.000000000017 Rises=F Damp=F + DIIS: error= 1.09D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -54.9744513181863 IErMin=11 ErrMin= 1.09D-07 + ErrMax= 1.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-13 BMatP= 1.16D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.118D-05-0.225D-05-0.112D-04-0.299D-04 0.186D-03-0.601D-03 + Coeff-Com: 0.130D-02 0.526D-02-0.199D-01-0.116D+00 0.113D+01 + Coeff: 0.118D-05-0.225D-05-0.112D-04-0.299D-04 0.186D-03-0.601D-03 + Coeff: 0.130D-02 0.526D-02-0.199D-01-0.116D+00 0.113D+01 + Gap= 0.149 Goal= None Shift= 0.000 + RMSDP=2.44D-08 MaxDP=6.69D-07 DE=-1.72D-11 OVMax= 1.22D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -54.9744513181878 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.93D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -54.9744513181878 IErMin=12 ErrMin= 1.93D-08 + ErrMax= 1.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-14 BMatP= 7.19D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.254D-06-0.604D-06 0.160D-05 0.113D-04 0.899D-05-0.528D-04 + Coeff-Com: -0.107D-04 0.134D-03 0.260D-02-0.112D-01-0.137D+00 0.115D+01 + Coeff: 0.254D-06-0.604D-06 0.160D-05 0.113D-04 0.899D-05-0.528D-04 + Coeff: -0.107D-04 0.134D-03 0.260D-02-0.112D-01-0.137D+00 0.115D+01 + Gap= 0.149 Goal= None Shift= 0.000 + RMSDP=3.44D-09 MaxDP=9.25D-08 DE=-1.49D-12 OVMax= 1.55D-07 + + SCF Done: E(ROHF) = -54.9744513182 A.U. after 12 cycles + NFock= 12 Conv=0.34D-08 -V/T= 2.0012 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 5.490758277112D+01 PE=-1.364644233232D+02 EE= 2.303675492425D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Fri Apr 5 08:27:10 2019, MaxMem= 13421772800 cpu: 15.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 2.53D-02 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.71D-04 + Largest core mixing into a valence orbital is 2.23D-05 + Largest valence mixing into a core orbital is 2.28D-04 + Largest core mixing into a valence orbital is 6.20D-05 + Range of M.O.s used for correlation: 2 69 + NBasis= 69 NAE= 5 NBE= 3 NFC= 1 NFV= 0 + NROrb= 68 NOA= 4 NOB= 2 NVA= 64 NVB= 66 + + **** Warning!!: The largest alpha MO coefficient is 0.12585015D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.12677443D+02 + + Singles contribution to E2= -0.4702182364D-02 + Leave Link 801 at Fri Apr 5 08:27:11 2019, MaxMem= 13421772800 cpu: 6.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 4 LenV= 13421461772 + LASXX= 152996 LTotXX= 152996 LenRXX= 152996 + LTotAB= 162102 MaxLAS= 881280 LenRXY= 881280 + NonZer= 931872 LenScr= 1966080 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 3000356 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 2 LenV= 13421461772 + LASXX= 79921 LTotXX= 79921 LenRXX= 440640 + LTotAB= 75258 MaxLAS= 440640 LenRXY= 75258 + NonZer= 465936 LenScr= 1310720 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 1826618 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 2. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.8119474090D-02 E2= -0.2970326317D-01 + alpha-beta T2 = 0.2978087703D-01 E2= -0.1099159138D+00 + beta-beta T2 = 0.1046683165D-02 E2= -0.3612756484D-02 + ANorm= 0.1020557759D+01 + E2 = -0.1479341158D+00 EUMP2 = -0.55122385434004D+02 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.54974451318D+02 E(PMP2)= -0.55122385434D+02 + Leave Link 804 at Fri Apr 5 08:27:12 2019, MaxMem= 13421772800 cpu: 16.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=4865973. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2415 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + MP4(R+Q)= 0.19497453D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.9245739D-02 conv= 1.00D-05. + RLE energy= -0.1450481787 + E3= -0.16594344D-01 EROMP3= -0.55138979778D+02 + E4(SDQ)= -0.13970349D-02 ROMP4(SDQ)= -0.55140376813D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.14498723 E(Corr)= -55.119438553 + NORM(A)= 0.10195258D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.1311344D-01 conv= 1.00D-05. + RLE energy= -0.1479334799 + DE(Corr)= -0.16123685 E(CORR)= -55.135688163 Delta=-1.62D-02 + NORM(A)= 0.10204760D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 9.8816887D-02 conv= 1.00D-05. + RLE energy= -0.1550603872 + DE(Corr)= -0.16185430 E(CORR)= -55.136305614 Delta=-6.17D-04 + NORM(A)= 0.10232581D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 6.1451456D-02 conv= 1.00D-05. + RLE energy= -0.1714442432 + DE(Corr)= -0.16350771 E(CORR)= -55.137959026 Delta=-1.65D-03 + NORM(A)= 0.10314377D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 2.8390886D-02 conv= 1.00D-05. + RLE energy= -0.1664789089 + DE(Corr)= -0.16739662 E(CORR)= -55.141847943 Delta=-3.89D-03 + NORM(A)= 0.10288172D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 2.2470832D-03 conv= 1.00D-05. + RLE energy= -0.1662155910 + DE(Corr)= -0.16626667 E(CORR)= -55.140717989 Delta= 1.13D-03 + NORM(A)= 0.10287007D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 6.4101960D-04 conv= 1.00D-05. + RLE energy= -0.1662224585 + DE(Corr)= -0.16621395 E(CORR)= -55.140665271 Delta= 5.27D-05 + NORM(A)= 0.10287072D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 2.2274466D-04 conv= 1.00D-05. + RLE energy= -0.1662136083 + DE(Corr)= -0.16621725 E(CORR)= -55.140668567 Delta=-3.30D-06 + NORM(A)= 0.10286987D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 9.1311396D-05 conv= 1.00D-05. + RLE energy= -0.1662141273 + DE(Corr)= -0.16621390 E(CORR)= -55.140665220 Delta= 3.35D-06 + NORM(A)= 0.10286988D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 4.4437804D-05 conv= 1.00D-05. + RLE energy= -0.1662140343 + DE(Corr)= -0.16621412 E(CORR)= -55.140665436 Delta=-2.16D-07 + NORM(A)= 0.10286990D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.7055161D-05 conv= 1.00D-05. + RLE energy= -0.1662144632 + DE(Corr)= -0.16621421 E(CORR)= -55.140665532 Delta=-9.54D-08 + NORM(A)= 0.10286996D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 5.9692569D-06 conv= 1.00D-05. + RLE energy= -0.1662144565 + DE(Corr)= -0.16621444 E(CORR)= -55.140665760 Delta=-2.28D-07 + NORM(A)= 0.10286996D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 2.7228010D-06 conv= 1.00D-05. + RLE energy= -0.1662144419 + DE(Corr)= -0.16621444 E(CORR)= -55.140665761 Delta=-1.32D-09 + NORM(A)= 0.10286996D+01 + CI/CC converged in 13 iterations to DelEn=-1.32D-09 Conv= 1.00D-07 ErrA1= 2.72D-06 Conv= 1.00D-05 + Largest amplitude= 2.82D-02 + Time for triples= 1985.88 seconds. + T4(CCSD)= -0.43882041D-02 + T5(CCSD)= 0.30775357D-04 + CCSD(T)= -0.55145023190D+02 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 08:28:46 2019, MaxMem= 13421772800 cpu: 2179.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (PHI) (PHI) + (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (SG) + (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) + (PI) (PI) (SG) (PI) (PI) (PHI) (PHI) (SG) (DLTA) + (DLTA) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) + (SG) (SG) + The electronic state is 3-SG. + Alpha occ. eigenvalues -- -15.64116 -1.15734 -0.58769 -0.53786 -0.53786 + Alpha virt. eigenvalues -- 0.02942 0.12650 0.12650 0.12670 0.16045 + Alpha virt. eigenvalues -- 0.23630 0.26242 0.26242 0.41355 0.44935 + Alpha virt. eigenvalues -- 0.44935 0.49972 0.55413 0.55413 0.74804 + Alpha virt. eigenvalues -- 0.74804 0.75955 0.79827 0.91034 0.91034 + Alpha virt. eigenvalues -- 0.94492 0.94492 0.99066 1.31559 1.31853 + 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7.752800279585D-53 + Symmetry B1 KE= 1.796888481254D+00 + Symmetry B2 KE= 1.796888481254D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -15.641158 22.139259 + 2 O -1.157340 1.940354 + 3 O -0.587689 1.577290 + 4 O -0.537858 1.796888 + 5 O -0.537858 1.796888 + 6 V 0.029421 0.073624 + 7 V 0.126495 0.208215 + 8 V 0.126495 0.196766 + 9 V 0.126698 0.196766 + 10 V 0.160447 0.365559 + 11 V 0.236296 0.404765 + 12 V 0.262420 0.332955 + 13 V 0.262420 0.332955 + 14 V 0.413547 0.898805 + 15 V 0.449349 0.505228 + 16 V 0.449349 0.505228 + 17 V 0.499715 0.662767 + 18 V 0.554132 0.632191 + 19 V 0.554132 0.632191 + 20 V 0.748035 1.193977 + 21 V 0.748035 1.424152 + 22 V 0.759545 1.424152 + 23 V 0.798272 1.575153 + 24 V 0.910336 0.971709 + 25 V 0.910336 0.971709 + 26 V 0.944922 1.110217 + 27 V 0.944922 1.110217 + 28 V 0.990661 1.561183 + 29 V 1.315594 1.941952 + 30 V 1.318532 1.671760 + 31 V 1.318532 1.671760 + 32 V 1.483424 1.577288 + 33 V 1.483424 1.577288 + 34 V 1.507657 1.944182 + 35 V 1.507657 1.944182 + 36 V 1.676386 1.881183 + 37 V 1.703809 1.849096 + 38 V 1.703809 1.849096 + 39 V 1.753425 1.860149 + 40 V 1.753425 1.860149 + 41 V 2.097167 2.773628 + 42 V 2.172795 3.784538 + 43 V 2.187462 2.702366 + 44 V 2.187462 2.702366 + 45 V 3.200030 4.441664 + 46 V 3.425091 7.071164 + 47 V 3.425091 7.071164 + 48 V 3.891916 4.234512 + 49 V 3.891916 4.234512 + 50 V 3.979638 7.137087 + 51 V 4.060176 4.740393 + 52 V 4.060176 4.740393 + 53 V 4.533150 5.700769 + 54 V 4.691972 5.362404 + 55 V 4.691972 5.362404 + 56 V 4.840694 5.596979 + 57 V 4.840694 5.596979 + 58 V 4.917229 6.742911 + 59 V 5.006207 6.874492 + 60 V 5.006207 6.874492 + 61 V 5.091482 5.820053 + 62 V 5.091482 5.820053 + 63 V 5.272988 6.931789 + 64 V 5.272988 6.931789 + 65 V 5.904602 6.820292 + 66 V 5.904602 6.820292 + 67 V 6.012838 7.914047 + 68 V 6.274581 9.451878 + 69 V 11.607261 27.943547 + Total kinetic energy from orbitals= 5.850135973363D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 N(14) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 1.153599 1.153599 -2.307199 + 2 Atom -0.104434 -0.104434 0.208868 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -2.3072 -88.984 -31.752 -29.682 0.0000 0.0000 1.0000 + 1 N(14) Bbb 1.1536 44.492 15.876 14.841 1.0000 0.0000 0.0000 + Bcc 1.1536 44.492 15.876 14.841 0.0000 1.0000 0.0000 + + Baa -0.1044 -55.721 -19.883 -18.587 1.0000 0.0000 0.0000 + 2 H(1) Bbb -0.1044 -55.721 -19.883 -18.587 0.0000 1.0000 0.0000 + Bcc 0.2089 111.442 39.765 37.173 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 08:28:46 2019, MaxMem= 13421772800 cpu: 8.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\H1N1(3)\LOOS\05-Apr-2 + 019\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,3\N\H,1,1.0447 + 328\\Version=ES64L-G09RevD.01\State=3-SG\HF=-54.9744513\MP2=-55.122385 + 4\MP3=-55.1389798\PUHF=-54.9744513\PMP2-0=-55.1223854\MP4SDQ=-55.14037 + 68\CCSD=-55.1406658\CCSD(T)=-55.1450232\RMSD=3.436e-09\PG=C*V [C*(H1N1 + )]\\@ + + + ONE THORN OF EXPERIENCE IS WORTH A WHOLE WILDERNESS OF + WARNING.... LOWELL - AMONG MY BOOKS + Job cpu time: 0 days 0 hours 37 minutes 22.9 seconds. + File lengths (MBytes): RWF= 99 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 08:28:46 2019. diff --git a/G09/Large_core/Molecules/avtz/NH2.out b/G09/Large_core/Molecules/avtz/NH2.out new file mode 100644 index 0000000..7f6b1e8 --- /dev/null +++ b/G09/Large_core/Molecules/avtz/NH2.out @@ -0,0 +1,5536 @@ + Entering Gaussian System, Link 0=g09 + Input=NH2.inp + Output=NH2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-130988.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 130989. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 08:28:47 2019, MaxMem= 13421772800 cpu: 1.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + N + H 1 RBH + H 1 RBH 2 HBH + Variables: + RBH 1.03128 + HBH 101.91771 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 14 1 1 + AtmWgt= 14.0030740 1.0078250 1.0078250 + NucSpn= 2 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 2.0440000 0.0000000 0.0000000 + NMagM= 0.4037610 2.7928460 2.7928460 + AtZNuc= 7.0000000 1.0000000 1.0000000 + Leave Link 101 at Fri Apr 5 08:28:47 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 1.031285 + 3 1 0 1.009056 0.000000 -0.212967 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 N 0.000000 + 2 H 1.031285 0.000000 + 3 H 1.031285 1.601985 0.000000 + Stoichiometry H2N(2) + Framework group C2V[C2(N),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.144352 + 2 1 0 0.000000 0.800992 -0.505232 + 3 1 0 0.000000 -0.800992 -0.505232 + --------------------------------------------------------------------- + Rotational constants (GHZ): 679.7294715 390.7915833 248.1338925 + Leave Link 202 at Fri Apr 5 08:28:47 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 52 were deleted. + AO basis set (Overlap normalization): + Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.272785701268 + 0.1142000000D+05 0.5345638595D-03 + 0.1712000000D+04 0.4134356596D-02 + 0.3893000000D+03 0.2123353578D-01 + 0.1100000000D+03 0.8250062241D-01 + 0.3557000000D+02 0.2381388709D+00 + 0.1254000000D+02 0.4425515469D+00 + 0.4644000000D+01 0.3537574220D+00 + Atom N1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.272785701268 + 0.3893000000D+03 -0.4898673501D-04 + 0.1100000000D+03 -0.1195273230D-02 + 0.3557000000D+02 -0.1034907144D-01 + 0.1254000000D+02 -0.6486801896D-01 + 0.4644000000D+01 -0.1715524774D+00 + 0.5118000000D+00 0.1072895678D+01 + Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.272785701268 + 0.1293000000D+01 0.1000000000D+01 + Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.272785701268 + 0.1787000000D+00 0.1000000000D+01 + Atom N1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.272785701268 + 0.5760000000D-01 0.1000000000D+01 + Atom N1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.272785701268 + 0.2663000000D+02 0.3980721230D-01 + 0.5948000000D+01 0.2490026605D+00 + 0.1742000000D+01 0.8104797267D+00 + Atom N1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.272785701268 + 0.5550000000D+00 0.1000000000D+01 + Atom N1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.272785701268 + 0.1725000000D+00 0.1000000000D+01 + Atom N1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.272785701268 + 0.4910000000D-01 0.1000000000D+01 + Atom N1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.272785701268 + 0.1654000000D+01 0.1000000000D+01 + Atom N1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.272785701268 + 0.4690000000D+00 0.1000000000D+01 + Atom N1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.272785701268 + 0.1510000000D+00 0.1000000000D+01 + Atom N1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.272785701268 + 0.1093000000D+01 0.1000000000D+01 + Atom N1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.272785701268 + 0.3640000000D+00 0.1000000000D+01 + Atom H2 Shell 15 S 3 bf 47 - 47 0.000000000000 1.513656383558 -0.954749954440 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H2 Shell 16 S 1 bf 48 - 48 0.000000000000 1.513656383558 -0.954749954440 + 0.3258000000D+00 0.1000000000D+01 + Atom H2 Shell 17 S 1 bf 49 - 49 0.000000000000 1.513656383558 -0.954749954440 + 0.1027000000D+00 0.1000000000D+01 + Atom H2 Shell 18 S 1 bf 50 - 50 0.000000000000 1.513656383558 -0.954749954440 + 0.2526000000D-01 0.1000000000D+01 + Atom H2 Shell 19 P 1 bf 51 - 53 0.000000000000 1.513656383558 -0.954749954440 + 0.1407000000D+01 0.1000000000D+01 + Atom H2 Shell 20 P 1 bf 54 - 56 0.000000000000 1.513656383558 -0.954749954440 + 0.3880000000D+00 0.1000000000D+01 + Atom H2 Shell 21 P 1 bf 57 - 59 0.000000000000 1.513656383558 -0.954749954440 + 0.1020000000D+00 0.1000000000D+01 + Atom H2 Shell 22 D 1 bf 60 - 64 0.000000000000 1.513656383558 -0.954749954440 + 0.1057000000D+01 0.1000000000D+01 + Atom H2 Shell 23 D 1 bf 65 - 69 0.000000000000 1.513656383558 -0.954749954440 + 0.2470000000D+00 0.1000000000D+01 + Atom H3 Shell 24 S 3 bf 70 - 70 0.000000000000 -1.513656383558 -0.954749954440 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H3 Shell 25 S 1 bf 71 - 71 0.000000000000 -1.513656383558 -0.954749954440 + 0.3258000000D+00 0.1000000000D+01 + Atom H3 Shell 26 S 1 bf 72 - 72 0.000000000000 -1.513656383558 -0.954749954440 + 0.1027000000D+00 0.1000000000D+01 + Atom H3 Shell 27 S 1 bf 73 - 73 0.000000000000 -1.513656383558 -0.954749954440 + 0.2526000000D-01 0.1000000000D+01 + Atom H3 Shell 28 P 1 bf 74 - 76 0.000000000000 -1.513656383558 -0.954749954440 + 0.1407000000D+01 0.1000000000D+01 + Atom H3 Shell 29 P 1 bf 77 - 79 0.000000000000 -1.513656383558 -0.954749954440 + 0.3880000000D+00 0.1000000000D+01 + Atom H3 Shell 30 P 1 bf 80 - 82 0.000000000000 -1.513656383558 -0.954749954440 + 0.1020000000D+00 0.1000000000D+01 + Atom H3 Shell 31 D 1 bf 83 - 87 0.000000000000 -1.513656383558 -0.954749954440 + 0.1057000000D+01 0.1000000000D+01 + Atom H3 Shell 32 D 1 bf 88 - 92 0.000000000000 -1.513656383558 -0.954749954440 + 0.2470000000D+00 0.1000000000D+01 + There are 42 symmetry adapted cartesian basis functions of A1 symmetry. + There are 12 symmetry adapted cartesian basis functions of A2 symmetry. + There are 20 symmetry adapted cartesian basis functions of B1 symmetry. + There are 31 symmetry adapted cartesian basis functions of B2 symmetry. + There are 35 symmetry adapted basis functions of A1 symmetry. + There are 12 symmetry adapted basis functions of A2 symmetry. + There are 18 symmetry adapted basis functions of B1 symmetry. + There are 27 symmetry adapted basis functions of B2 symmetry. + 92 basis functions, 126 primitive gaussians, 105 cartesian basis functions + 5 alpha electrons 4 beta electrons + nuclear repulsion energy 7.5140656681 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 08:28:47 2019, MaxMem= 13421772800 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 92 RedAO= T EigKep= 4.67D-04 NBF= 35 12 18 27 + NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 35 12 18 27 + Leave Link 302 at Fri Apr 5 08:28:47 2019, MaxMem= 13421772800 cpu: 4.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 08:28:47 2019, MaxMem= 13421772800 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.53D-02 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -55.5918564118041 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) + (B1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (A1) + (A1) (B1) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) + (B2) (B2) (A1) (A2) (A1) (A2) (B1) (A1) (A1) (B1) + (B2) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) + (B2) (A2) (A1) (A1) (B2) (B1) (A1) (A2) (B1) (A1) + (B2) (A2) (B1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) + (A1) (B2) (A1) (B2) (B1) (B1) (A2) (A1) (B1) (A1) + (B2) (A1) (A2) (B2) (A1) (B2) (A1) + The electronic state of the initial guess is 2-B1. + Leave Link 401 at Fri Apr 5 08:28:47 2019, MaxMem= 13421772800 cpu: 4.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11550618. + IVT= 55105 IEndB= 55105 NGot= 13421772800 MDV= 13417043456 + LenX= 13417043456 LenY= 13417031990 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -55.5440632368527 + DIIS: error= 3.18D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -55.5440632368527 IErMin= 1 ErrMin= 3.18D-02 + ErrMax= 3.18D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-01 BMatP= 1.08D-01 + IDIUse=3 WtCom= 6.82D-01 WtEn= 3.18D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.147 Goal= None Shift= 0.000 + GapD= 0.147 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=1.60D-03 MaxDP=4.12D-02 OVMax= 8.01D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -55.5632018566064 Delta-E= -0.019138619754 Rises=F Damp=T + DIIS: error= 1.35D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -55.5632018566064 IErMin= 2 ErrMin= 1.35D-02 + ErrMax= 1.35D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-02 BMatP= 1.08D-01 + IDIUse=3 WtCom= 8.65D-01 WtEn= 1.35D-01 + Coeff-Com: -0.590D+00 0.159D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.510D+00 0.151D+01 + Gap= 0.161 Goal= None Shift= 0.000 + RMSDP=1.23D-03 MaxDP=4.37D-02 DE=-1.91D-02 OVMax= 1.42D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -55.5795485998996 Delta-E= -0.016346743293 Rises=F Damp=F + DIIS: error= 1.37D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -55.5795485998996 IErMin= 2 ErrMin= 1.35D-02 + ErrMax= 1.37D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-03 BMatP= 2.37D-02 + IDIUse=3 WtCom= 8.63D-01 WtEn= 1.37D-01 + Coeff-Com: -0.257D+00 0.473D+00 0.784D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.222D+00 0.408D+00 0.813D+00 + Gap= 0.142 Goal= None Shift= 0.000 + RMSDP=9.27D-04 MaxDP=5.49D-02 DE=-1.63D-02 OVMax= 8.99D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -55.5822527857379 Delta-E= -0.002704185838 Rises=F Damp=F + DIIS: error= 2.50D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -55.5822527857379 IErMin= 4 ErrMin= 2.50D-03 + ErrMax= 2.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-04 BMatP= 2.15D-03 + IDIUse=3 WtCom= 9.75D-01 WtEn= 2.50D-02 + Coeff-Com: -0.597D-01 0.985D-01 0.301D+00 0.660D+00 + Coeff-En: 0.000D+00 0.000D+00 0.152D+00 0.848D+00 + Coeff: -0.582D-01 0.960D-01 0.297D+00 0.665D+00 + Gap= 0.145 Goal= None Shift= 0.000 + RMSDP=4.17D-04 MaxDP=2.31D-02 DE=-2.70D-03 OVMax= 2.69D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -55.5825534861000 Delta-E= -0.000300700362 Rises=F Damp=F + DIIS: error= 3.77D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -55.5825534861000 IErMin= 5 ErrMin= 3.77D-04 + ErrMax= 3.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-06 BMatP= 1.75D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.77D-03 + Coeff-Com: 0.322D-02-0.747D-02-0.137D-02 0.765D-01 0.929D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.340D-01 0.966D+00 + Coeff: 0.321D-02-0.744D-02-0.136D-02 0.764D-01 0.929D+00 + Gap= 0.144 Goal= None Shift= 0.000 + RMSDP=1.24D-04 MaxDP=4.94D-03 DE=-3.01D-04 OVMax= 4.16D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -55.5825622959956 Delta-E= -0.000008809896 Rises=F Damp=F + DIIS: error= 1.44D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -55.5825622959956 IErMin= 6 ErrMin= 1.44D-04 + ErrMax= 1.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-07 BMatP= 4.83D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03 + Coeff-Com: 0.313D-02-0.525D-02-0.214D-01-0.743D-01 0.554D-01 0.104D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.313D-02-0.524D-02-0.214D-01-0.742D-01 0.553D-01 0.104D+01 + Gap= 0.144 Goal= None Shift= 0.000 + RMSDP=3.88D-05 MaxDP=1.55D-03 DE=-8.81D-06 OVMax= 1.10D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -55.5825636339375 Delta-E= -0.000001337942 Rises=F Damp=F + DIIS: error= 3.24D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -55.5825636339375 IErMin= 7 ErrMin= 3.24D-05 + ErrMax= 3.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-08 BMatP= 6.24D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.179D-03 0.265D-03 0.148D-02 0.120D-02-0.562D-01-0.573D-01 + Coeff-Com: 0.111D+01 + Coeff: -0.179D-03 0.265D-03 0.148D-02 0.120D-02-0.562D-01-0.573D-01 + Coeff: 0.111D+01 + Gap= 0.144 Goal= None Shift= 0.000 + RMSDP=6.17D-06 MaxDP=3.07D-04 DE=-1.34D-06 OVMax= 2.01D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -55.5825636987969 Delta-E= -0.000000064859 Rises=F Damp=F + DIIS: error= 6.92D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -55.5825636987969 IErMin= 8 ErrMin= 6.92D-06 + ErrMax= 6.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 2.22D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.334D-03-0.603D-03-0.975D-03 0.131D-02 0.814D-02-0.209D-01 + Coeff-Com: -0.136D+00 0.115D+01 + Coeff: 0.334D-03-0.603D-03-0.975D-03 0.131D-02 0.814D-02-0.209D-01 + Coeff: -0.136D+00 0.115D+01 + Gap= 0.144 Goal= None Shift= 0.000 + RMSDP=9.64D-07 MaxDP=4.66D-05 DE=-6.49D-08 OVMax= 4.87D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -55.5825637020782 Delta-E= -0.000000003281 Rises=F Damp=F + DIIS: error= 2.49D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -55.5825637020782 IErMin= 9 ErrMin= 2.49D-06 + ErrMax= 2.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-11 BMatP= 1.13D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.422D-04-0.799D-04-0.181D-04-0.118D-03 0.321D-02 0.584D-02 + Coeff-Com: -0.465D-01-0.163D+00 0.120D+01 + Coeff: 0.422D-04-0.799D-04-0.181D-04-0.118D-03 0.321D-02 0.584D-02 + Coeff: -0.465D-01-0.163D+00 0.120D+01 + Gap= 0.144 Goal= None Shift= 0.000 + RMSDP=1.56D-07 MaxDP=5.44D-06 DE=-3.28D-09 OVMax= 1.04D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -55.5825637022562 Delta-E= -0.000000000178 Rises=F Damp=F + DIIS: error= 3.78D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -55.5825637022562 IErMin=10 ErrMin= 3.78D-07 + ErrMax= 3.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-12 BMatP= 8.13D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.404D-05 0.712D-05-0.791D-05 0.110D-04-0.785D-03-0.840D-03 + Coeff-Com: 0.150D-01 0.305D-01-0.440D+00 0.140D+01 + Coeff: -0.404D-05 0.712D-05-0.791D-05 0.110D-04-0.785D-03-0.840D-03 + Coeff: 0.150D-01 0.305D-01-0.440D+00 0.140D+01 + Gap= 0.144 Goal= None Shift= 0.000 + RMSDP=2.15D-08 MaxDP=8.26D-07 DE=-1.78D-10 OVMax= 2.07D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -55.5825637022633 Delta-E= -0.000000000007 Rises=F Damp=F + DIIS: error= 4.29D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -55.5825637022633 IErMin=11 ErrMin= 4.29D-08 + ErrMax= 4.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.64D-14 BMatP= 2.96D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.561D-06-0.800D-06-0.320D-05 0.609D-05-0.560D-04-0.233D-03 + Coeff-Com: 0.394D-03 0.600D-02-0.264D-02-0.145D+00 0.114D+01 + Coeff: 0.561D-06-0.800D-06-0.320D-05 0.609D-05-0.560D-04-0.233D-03 + Coeff: 0.394D-03 0.600D-02-0.264D-02-0.145D+00 0.114D+01 + Gap= 0.144 Goal= None Shift= 0.000 + RMSDP=4.18D-09 MaxDP=9.67D-08 DE=-7.05D-12 OVMax= 2.69D-07 + + SCF Done: E(ROHF) = -55.5825637023 A.U. after 11 cycles + NFock= 11 Conv=0.42D-08 -V/T= 2.0018 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 5.548489405549D+01 PE=-1.455649904841D+02 EE= 2.698346705824D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Fri Apr 5 08:28:48 2019, MaxMem= 13421772800 cpu: 20.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 2.53D-02 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.78D-04 + Largest core mixing into a valence orbital is 2.46D-05 + Largest valence mixing into a core orbital is 2.02D-04 + Largest core mixing into a valence orbital is 4.21D-05 + Range of M.O.s used for correlation: 2 92 + NBasis= 92 NAE= 5 NBE= 4 NFC= 1 NFV= 0 + NROrb= 91 NOA= 4 NOB= 3 NVA= 87 NVB= 88 + + **** Warning!!: The largest alpha MO coefficient is 0.16759305D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.15824152D+02 + + Singles contribution to E2= -0.3143026548D-02 + Leave Link 801 at Fri Apr 5 08:28:49 2019, MaxMem= 13421772800 cpu: 7.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 13421363832 + LASXX= 368428 LTotXX= 368428 LenRXX= 752096 + LTotAB= 383668 MaxLAS= 1379560 LenRXY= 0 + NonZer= 1120524 LenScr= 2162688 LnRSAI= 1379560 + LnScr1= 2621440 LExtra= 0 Total= 6915784 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 3 LenV= 13421363832 + LASXX= 282662 LTotXX= 282662 LenRXX= 551878 + LTotAB= 269216 MaxLAS= 1034670 LenRXY= 0 + NonZer= 834540 LenScr= 1769472 LnRSAI= 1034670 + LnScr1= 2162688 LExtra= 0 Total= 5518708 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.8356111487D-02 E2= -0.2864768297D-01 + alpha-beta T2 = 0.4110952407D-01 E2= -0.1501359426D+00 + beta-beta T2 = 0.3716065820D-02 E2= -0.1250522340D-01 + ANorm= 0.1026984377D+01 + E2 = -0.1944318756D+00 EUMP2 = -0.55776995577826D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.55582563702D+02 E(PMP2)= -0.55776995578D+02 + Leave Link 804 at Fri Apr 5 08:28:49 2019, MaxMem= 13421772800 cpu: 12.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=11497003. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + MP4(R+Q)= 0.18829248D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.6997694D-02 conv= 1.00D-05. + RLE energy= -0.1906425717 + E3= -0.14986529D-01 EROMP3= -0.55791982107D+02 + E4(SDQ)= -0.11996294D-02 ROMP4(SDQ)= -0.55793181736D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.19056524 E(Corr)= -55.773128943 + NORM(A)= 0.10256817D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.4178285D-01 conv= 1.00D-05. + RLE energy= -0.1934099293 + DE(Corr)= -0.20524965 E(CORR)= -55.787813353 Delta=-1.47D-02 + NORM(A)= 0.10265509D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.2271696D-01 conv= 1.00D-05. + RLE energy= -0.2008182138 + DE(Corr)= -0.20601712 E(CORR)= -55.788580825 Delta=-7.67D-04 + NORM(A)= 0.10293617D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 7.4213030D-02 conv= 1.00D-05. + RLE energy= -0.2131559789 + DE(Corr)= -0.20794417 E(CORR)= -55.790507870 Delta=-1.93D-03 + NORM(A)= 0.10354690D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.7375798D-02 conv= 1.00D-05. + RLE energy= -0.2104041379 + DE(Corr)= -0.21148677 E(CORR)= -55.794050471 Delta=-3.54D-03 + NORM(A)= 0.10341083D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 4.2391576D-03 conv= 1.00D-05. + RLE energy= -0.2108865365 + DE(Corr)= -0.21074149 E(CORR)= -55.793305189 Delta= 7.45D-04 + NORM(A)= 0.10343894D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 8.7022275D-04 conv= 1.00D-05. + RLE energy= -0.2108838419 + DE(Corr)= -0.21088308 E(CORR)= -55.793446779 Delta=-1.42D-04 + NORM(A)= 0.10343931D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 2.9223773D-04 conv= 1.00D-05. + RLE energy= -0.2108833249 + DE(Corr)= -0.21088552 E(CORR)= -55.793449225 Delta=-2.45D-06 + NORM(A)= 0.10343886D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.0344660D-04 conv= 1.00D-05. + RLE energy= -0.2108832070 + DE(Corr)= -0.21088283 E(CORR)= -55.793446537 Delta= 2.69D-06 + NORM(A)= 0.10343884D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 4.7750161D-05 conv= 1.00D-05. + RLE energy= -0.2108835088 + DE(Corr)= -0.21088323 E(CORR)= -55.793446928 Delta=-3.92D-07 + NORM(A)= 0.10343886D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 2.0500154D-05 conv= 1.00D-05. + RLE energy= -0.2108835284 + DE(Corr)= -0.21088339 E(CORR)= -55.793447089 Delta=-1.60D-07 + NORM(A)= 0.10343888D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 9.4024020D-06 conv= 1.00D-05. + RLE energy= -0.2108835128 + DE(Corr)= -0.21088349 E(CORR)= -55.793447196 Delta=-1.08D-07 + NORM(A)= 0.10343888D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 4.4418724D-06 conv= 1.00D-05. + RLE energy= -0.2108834983 + DE(Corr)= -0.21088349 E(CORR)= -55.793447193 Delta= 3.23D-09 + NORM(A)= 0.10343888D+01 + CI/CC converged in 13 iterations to DelEn= 3.23D-09 Conv= 1.00D-07 ErrA1= 4.44D-06 Conv= 1.00D-05 + Largest amplitude= 2.45D-02 + Time for triples= 5162.74 seconds. + T4(CCSD)= -0.64657654D-02 + T5(CCSD)= 0.11895092D-03 + CCSD(T)= -0.55799794008D+02 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 08:32:47 2019, MaxMem= 13421772800 cpu: 5494.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) + (B1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) + (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) + (B2) (B2) (A2) (A1) (A1) (A2) (B1) (A1) (A1) (B1) + (B2) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) + (B2) (A2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (A1) + (B2) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) + (A1) (B2) (A1) (B2) (B1) (B1) (A2) (A1) (B1) (A1) + (B2) (A2) (A1) (B2) (A1) (B2) (A1) + The electronic state is 2-B1. + Alpha occ. eigenvalues -- -15.59755 -1.15458 -0.64262 -0.50798 -0.50456 + Alpha virt. eigenvalues -- 0.02855 0.04742 0.12238 0.12256 0.15531 + Alpha virt. eigenvalues -- 0.16541 0.21617 0.23191 0.25372 0.28149 + Alpha virt. eigenvalues -- 0.28166 0.36166 0.41728 0.44828 0.48360 + Alpha virt. eigenvalues -- 0.50176 0.53792 0.57156 0.57712 0.74216 + Alpha virt. eigenvalues -- 0.76890 0.79817 0.80459 0.85275 0.89169 + Alpha virt. eigenvalues -- 0.90611 0.90727 1.00168 1.00312 1.00869 + Alpha virt. eigenvalues -- 1.06805 1.10053 1.13331 1.14240 1.29583 + Alpha virt. eigenvalues 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0.00000 + 77 6PX 0.01236 0.01236 0.00000 0.01236 + 78 6PY 0.00749 0.00374 0.00374 0.00000 + 79 6PZ 0.01420 0.00710 0.00710 0.00000 + 80 7PX 0.00503 0.00503 0.00000 0.00503 + 81 7PY 0.00178 0.00089 0.00089 0.00000 + 82 7PZ 0.00607 0.00303 0.00303 0.00000 + 83 8D 0 0.00096 0.00048 0.00048 0.00000 + 84 8D+1 0.00041 0.00041 0.00000 0.00041 + 85 8D-1 0.00143 0.00071 0.00071 0.00000 + 86 8D+2 0.00065 0.00033 0.00033 0.00000 + 87 8D-2 0.00066 0.00066 0.00000 0.00066 + 88 9D 0 0.00317 0.00159 0.00159 0.00000 + 89 9D+1 0.00165 0.00165 0.00000 0.00165 + 90 9D-1 0.00148 0.00074 0.00074 0.00000 + 91 9D+2 0.00001 0.00001 0.00001 0.00000 + 92 9D-2 0.00215 0.00215 0.00000 0.00215 + Condensed to atoms (all electrons): + 1 2 3 + 1 N 6.918293 0.283444 0.283444 + 2 H 0.283444 0.456742 0.017225 + 3 H 0.283444 0.017225 0.456742 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 N 0.908730 0.021718 0.021718 + 2 H 0.021718 0.001618 0.000581 + 3 H 0.021718 0.000581 0.001618 + Mulliken charges and spin densities: + 1 2 + 1 N -0.485180 0.952167 + 2 H 0.242590 0.023917 + 3 H 0.242590 0.023917 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 N 0.000000 1.000000 + Electronic spatial extent (au): = 22.0059 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.8949 Tot= 1.8949 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -7.1753 YY= -5.5246 ZZ= -7.5826 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.4144 YY= 1.2362 ZZ= -0.8218 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -1.7999 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.4077 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.4188 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -6.6917 YYYY= -9.3388 ZZZZ= -11.2000 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -2.9659 XXZZ= -3.0123 YYZZ= -3.0453 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 7.514065668132D+00 E-N=-1.455649903560D+02 KE= 5.548489405549D+01 + Symmetry A1 KE= 5.113869171234D+01 + Symmetry A2 KE=-3.217976848912D-20 + Symmetry B1 KE= 1.711223226133D+00 + Symmetry B2 KE= 2.634979117019D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -15.597552 22.128812 + 2 (A1)--O -1.154577 1.839579 + 3 (B2)--O -0.642617 1.317490 + 4 (A1)--O -0.507979 1.600954 + 5 (B1)--O -0.504556 1.711223 + 6 (A1)--V 0.028554 0.076636 + 7 (B2)--V 0.047421 0.067476 + 8 (A1)--V 0.122382 0.204393 + 9 (B1)--V 0.122564 0.185558 + 10 (A1)--V 0.155309 0.341684 + 11 (B2)--V 0.165412 0.210801 + 12 (B2)--V 0.216174 0.404613 + 13 (A1)--V 0.231906 0.288182 + 14 (A2)--V 0.253722 0.282456 + 15 (A1)--V 0.281487 0.442591 + 16 (B1)--V 0.281660 0.384265 + 17 (B2)--V 0.361660 0.386692 + 18 (A1)--V 0.417280 0.874552 + 19 (B2)--V 0.448283 0.883784 + 20 (B2)--V 0.483602 0.654752 + 21 (A1)--V 0.501760 0.596342 + 22 (B1)--V 0.537920 0.616863 + 23 (A2)--V 0.571556 0.644495 + 24 (A1)--V 0.577121 0.679042 + 25 (A1)--V 0.742159 1.118741 + 26 (B1)--V 0.768902 1.316957 + 27 (B2)--V 0.798167 1.243456 + 28 (A1)--V 0.804585 1.583166 + 29 (B1)--V 0.852749 0.959181 + 30 (A1)--V 0.891694 0.983206 + 31 (A2)--V 0.906113 0.986521 + 32 (B2)--V 0.907271 1.098612 + 33 (B2)--V 1.001676 1.333969 + 34 (B1)--V 1.003116 1.200408 + 35 (A1)--V 1.008691 1.597554 + 36 (B2)--V 1.068048 1.226533 + 37 (B2)--V 1.100535 1.342962 + 38 (A2)--V 1.133305 1.177902 + 39 (A1)--V 1.142401 1.269739 + 40 (A1)--V 1.295827 1.631244 + 41 (A2)--V 1.302778 1.589726 + 42 (B1)--V 1.372842 1.763313 + 43 (A1)--V 1.404937 1.882612 + 44 (A1)--V 1.660279 1.854090 + 45 (B1)--V 1.667882 1.822339 + 46 (B2)--V 1.712151 1.900212 + 47 (A2)--V 1.743701 1.862498 + 48 (B2)--V 1.761448 2.031181 + 49 (A1)--V 1.842360 1.990056 + 50 (B1)--V 1.895244 1.997578 + 51 (B2)--V 2.007592 2.790335 + 52 (A1)--V 2.019896 2.788058 + 53 (B1)--V 2.103171 2.653592 + 54 (B2)--V 2.121090 2.374566 + 55 (A1)--V 2.222331 3.444467 + 56 (B2)--V 2.333798 2.843014 + 57 (A2)--V 2.350399 2.705471 + 58 (A1)--V 2.445178 3.363506 + 59 (A1)--V 3.283549 4.505250 + 60 (B2)--V 3.321948 4.383979 + 61 (B1)--V 3.560052 6.985865 + 62 (A2)--V 3.927804 4.383613 + 63 (A1)--V 3.968150 5.766046 + 64 (B1)--V 3.995386 4.435449 + 65 (A1)--V 4.000814 5.691603 + 66 (B2)--V 4.070116 4.571862 + 67 (A2)--V 4.142665 4.647656 + 68 (B1)--V 4.175288 4.723739 + 69 (B2)--V 4.228980 5.057615 + 70 (A1)--V 4.303120 4.892195 + 71 (B2)--V 4.405300 6.782484 + 72 (A1)--V 4.521761 5.526179 + 73 (B2)--V 4.643082 5.293440 + 74 (A2)--V 4.678397 5.084538 + 75 (B1)--V 4.800466 5.617663 + 76 (A1)--V 4.875279 6.057848 + 77 (B2)--V 4.960577 5.498515 + 78 (A1)--V 5.044652 6.423693 + 79 (B2)--V 5.123011 6.445427 + 80 (B1)--V 5.224018 6.499078 + 81 (B1)--V 5.255730 6.355059 + 82 (A2)--V 5.376399 6.938724 + 83 (A1)--V 5.469843 7.311049 + 84 (B1)--V 5.871340 6.803480 + 85 (A1)--V 5.917694 7.138045 + 86 (B2)--V 5.955048 7.264272 + 87 (A2)--V 6.052804 6.954510 + 88 (A1)--V 6.068626 8.645811 + 89 (B2)--V 6.472310 7.839344 + 90 (A1)--V 6.493330 7.680488 + 91 (B2)--V 7.559583 9.272145 + 92 (A1)--V 14.530113 35.406600 + Total kinetic energy from orbitals= 5.719611728163D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 N(14) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 2.176971 -1.087022 -1.089949 + 2 Atom -0.010308 0.028426 -0.018118 + 3 Atom -0.010308 0.028426 -0.018118 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 -0.092941 + 3 Atom 0.000000 0.000000 0.092941 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -1.0899 -42.037 -15.000 -14.022 0.0000 0.0000 1.0000 + 1 N(14) Bbb -1.0870 -41.924 -14.960 -13.984 0.0000 1.0000 0.0000 + Bcc 2.1770 83.961 29.959 28.006 1.0000 0.0000 0.0000 + + Baa -0.0907 -48.370 -17.260 -16.135 0.0000 0.6153 0.7883 + 2 H(1) Bbb -0.0103 -5.500 -1.963 -1.835 1.0000 0.0000 0.0000 + Bcc 0.1010 53.870 19.222 17.969 0.0000 0.7883 -0.6153 + + Baa -0.0907 -48.370 -17.260 -16.135 0.0000 -0.6153 0.7883 + 3 H(1) Bbb -0.0103 -5.500 -1.963 -1.835 1.0000 0.0000 0.0000 + Bcc 0.1010 53.870 19.222 17.969 0.0000 0.7883 0.6153 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 08:32:48 2019, MaxMem= 13421772800 cpu: 8.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\H2N1(2)\LOOS\05-Apr-2 + 019\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,2\N\H,1,1.0312 + 8471\H,1,1.03128471,2,101.91770685\\Version=ES64L-G09RevD.01\State=2-B + 1\HF=-55.5825637\MP2=-55.7769956\MP3=-55.7919821\PUHF=-55.5825637\PMP2 + -0=-55.7769956\MP4SDQ=-55.7931817\CCSD=-55.7934472\CCSD(T)=-55.799794\ + RMSD=4.185e-09\PG=C02V [C2(N1),SGV(H2)]\\@ + + + LIFE IS A CONTINUAL STRUGGLE AGAINST THE TENDENCY TO PRODUCE ENTROPY. + Job cpu time: 0 days 1 hours 32 minutes 43.8 seconds. + File lengths (MBytes): RWF= 96 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 08:32:48 2019. diff --git a/G09/Large_core/Molecules/avtz/NH3.out b/G09/Large_core/Molecules/avtz/NH3.out new file mode 100644 index 0000000..1998bc9 --- /dev/null +++ b/G09/Large_core/Molecules/avtz/NH3.out @@ -0,0 +1,7980 @@ + Entering Gaussian System, Link 0=g09 + Input=NH3.inp + Output=NH3.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-131336.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 131337. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 08:32:48 2019, MaxMem= 13421772800 cpu: 1.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + N + X 1 1. + H 1 RNH 2 XNH + H 1 RNH 2 XNH 3 120. 0 + H 1 RNH 2 XNH 3 240. 0 + Variables: + RNH 1.01719 + XNH 113.26167 + + NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 + IAtWgt= 14 1 1 1 + AtmWgt= 14.0030740 1.0078250 1.0078250 1.0078250 + NucSpn= 2 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 + NMagM= 0.4037610 2.7928460 2.7928460 2.7928460 + AtZNuc= 7.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Fri Apr 5 08:32:48 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.000000 + 2 1 0 0.934507 0.000000 -0.401722 + 3 1 0 -0.467254 -0.809307 -0.401722 + 4 1 0 -0.467254 0.809307 -0.401722 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 + 1 N 0.000000 + 2 H 1.017194 0.000000 + 3 H 1.017194 1.618614 0.000000 + 4 H 1.017194 1.618614 1.618614 0.000000 + Stoichiometry H3N + Framework group C3V[C3(N),3SGV(H)] + Deg. of freedom 2 + Full point group C3V NOp 6 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup CS NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.120516 + 2 1 0 0.000000 0.934507 -0.281205 + 3 1 0 0.809307 -0.467254 -0.281205 + 4 1 0 -0.809307 -0.467254 -0.281205 + --------------------------------------------------------------------- + Rotational constants (GHZ): 293.5703380 293.5703380 191.4014844 + Leave Link 202 at Fri Apr 5 08:32:48 2019, MaxMem= 13421772800 cpu: 0.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 63 were deleted. + AO basis set (Overlap normalization): + Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.227743117972 + 0.1142000000D+05 0.5345638595D-03 + 0.1712000000D+04 0.4134356596D-02 + 0.3893000000D+03 0.2123353578D-01 + 0.1100000000D+03 0.8250062241D-01 + 0.3557000000D+02 0.2381388709D+00 + 0.1254000000D+02 0.4425515469D+00 + 0.4644000000D+01 0.3537574220D+00 + Atom N1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.227743117972 + 0.3893000000D+03 -0.4898673501D-04 + 0.1100000000D+03 -0.1195273230D-02 + 0.3557000000D+02 -0.1034907144D-01 + 0.1254000000D+02 -0.6486801896D-01 + 0.4644000000D+01 -0.1715524774D+00 + 0.5118000000D+00 0.1072895678D+01 + Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.227743117972 + 0.1293000000D+01 0.1000000000D+01 + Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.227743117972 + 0.1787000000D+00 0.1000000000D+01 + Atom N1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.227743117972 + 0.5760000000D-01 0.1000000000D+01 + Atom N1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.227743117972 + 0.2663000000D+02 0.3980721230D-01 + 0.5948000000D+01 0.2490026605D+00 + 0.1742000000D+01 0.8104797267D+00 + Atom N1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.227743117972 + 0.5550000000D+00 0.1000000000D+01 + Atom N1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.227743117972 + 0.1725000000D+00 0.1000000000D+01 + Atom N1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.227743117972 + 0.4910000000D-01 0.1000000000D+01 + Atom N1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.227743117972 + 0.1654000000D+01 0.1000000000D+01 + Atom N1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.227743117972 + 0.4690000000D+00 0.1000000000D+01 + Atom N1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.227743117972 + 0.1510000000D+00 0.1000000000D+01 + Atom N1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.227743117972 + 0.1093000000D+01 0.1000000000D+01 + Atom N1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.227743117972 + 0.3640000000D+00 0.1000000000D+01 + Atom H2 Shell 15 S 3 bf 47 - 47 0.000000000000 1.765963069361 -0.531400608601 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H2 Shell 16 S 1 bf 48 - 48 0.000000000000 1.765963069361 -0.531400608601 + 0.3258000000D+00 0.1000000000D+01 + Atom H2 Shell 17 S 1 bf 49 - 49 0.000000000000 1.765963069361 -0.531400608601 + 0.1027000000D+00 0.1000000000D+01 + Atom H2 Shell 18 S 1 bf 50 - 50 0.000000000000 1.765963069361 -0.531400608601 + 0.2526000000D-01 0.1000000000D+01 + Atom H2 Shell 19 P 1 bf 51 - 53 0.000000000000 1.765963069361 -0.531400608601 + 0.1407000000D+01 0.1000000000D+01 + Atom H2 Shell 20 P 1 bf 54 - 56 0.000000000000 1.765963069361 -0.531400608601 + 0.3880000000D+00 0.1000000000D+01 + Atom H2 Shell 21 P 1 bf 57 - 59 0.000000000000 1.765963069361 -0.531400608601 + 0.1020000000D+00 0.1000000000D+01 + Atom H2 Shell 22 D 1 bf 60 - 64 0.000000000000 1.765963069361 -0.531400608601 + 0.1057000000D+01 0.1000000000D+01 + Atom H2 Shell 23 D 1 bf 65 - 69 0.000000000000 1.765963069361 -0.531400608601 + 0.2470000000D+00 0.1000000000D+01 + Atom H3 Shell 24 S 3 bf 70 - 70 1.529368880212 -0.882981534680 -0.531400608601 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H3 Shell 25 S 1 bf 71 - 71 1.529368880212 -0.882981534680 -0.531400608601 + 0.3258000000D+00 0.1000000000D+01 + Atom H3 Shell 26 S 1 bf 72 - 72 1.529368880212 -0.882981534680 -0.531400608601 + 0.1027000000D+00 0.1000000000D+01 + Atom H3 Shell 27 S 1 bf 73 - 73 1.529368880212 -0.882981534680 -0.531400608601 + 0.2526000000D-01 0.1000000000D+01 + Atom H3 Shell 28 P 1 bf 74 - 76 1.529368880212 -0.882981534680 -0.531400608601 + 0.1407000000D+01 0.1000000000D+01 + Atom H3 Shell 29 P 1 bf 77 - 79 1.529368880212 -0.882981534680 -0.531400608601 + 0.3880000000D+00 0.1000000000D+01 + Atom H3 Shell 30 P 1 bf 80 - 82 1.529368880212 -0.882981534680 -0.531400608601 + 0.1020000000D+00 0.1000000000D+01 + Atom H3 Shell 31 D 1 bf 83 - 87 1.529368880212 -0.882981534680 -0.531400608601 + 0.1057000000D+01 0.1000000000D+01 + Atom H3 Shell 32 D 1 bf 88 - 92 1.529368880212 -0.882981534680 -0.531400608601 + 0.2470000000D+00 0.1000000000D+01 + Atom H4 Shell 33 S 3 bf 93 - 93 -1.529368880212 -0.882981534680 -0.531400608601 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H4 Shell 34 S 1 bf 94 - 94 -1.529368880212 -0.882981534680 -0.531400608601 + 0.3258000000D+00 0.1000000000D+01 + Atom H4 Shell 35 S 1 bf 95 - 95 -1.529368880212 -0.882981534680 -0.531400608601 + 0.1027000000D+00 0.1000000000D+01 + Atom H4 Shell 36 S 1 bf 96 - 96 -1.529368880212 -0.882981534680 -0.531400608601 + 0.2526000000D-01 0.1000000000D+01 + Atom H4 Shell 37 P 1 bf 97 - 99 -1.529368880212 -0.882981534680 -0.531400608601 + 0.1407000000D+01 0.1000000000D+01 + Atom H4 Shell 38 P 1 bf 100 - 102 -1.529368880212 -0.882981534680 -0.531400608601 + 0.3880000000D+00 0.1000000000D+01 + Atom H4 Shell 39 P 1 bf 103 - 105 -1.529368880212 -0.882981534680 -0.531400608601 + 0.1020000000D+00 0.1000000000D+01 + Atom H4 Shell 40 D 1 bf 106 - 110 -1.529368880212 -0.882981534680 -0.531400608601 + 0.1057000000D+01 0.1000000000D+01 + Atom H4 Shell 41 D 1 bf 111 - 115 -1.529368880212 -0.882981534680 -0.531400608601 + 0.2470000000D+00 0.1000000000D+01 + There are 80 symmetry adapted cartesian basis functions of A' symmetry. + There are 50 symmetry adapted cartesian basis functions of A" symmetry. + There are 69 symmetry adapted basis functions of A' symmetry. + There are 46 symmetry adapted basis functions of A" symmetry. + 115 basis functions, 153 primitive gaussians, 130 cartesian basis functions + 5 alpha electrons 5 beta electrons + nuclear repulsion energy 11.9056721986 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 08:32:48 2019, MaxMem= 13421772800 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 115 RedAO= T EigKep= 2.88D-04 NBF= 69 46 + NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 69 46 + Leave Link 302 at Fri Apr 5 08:32:48 2019, MaxMem= 13421772800 cpu: 4.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 08:32:48 2019, MaxMem= 13421772800 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.53D-02 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -56.3532619322728 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (E) (E) (A1) + Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) + (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) + (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) + (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) + (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) + (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) + (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) + (E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) + (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (E) + (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Fri Apr 5 08:32:49 2019, MaxMem= 13421772800 cpu: 6.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=33542755. + IVT= 73638 IEndB= 73638 NGot= 13421772800 MDV= 13399381642 + LenX= 13399381642 LenY= 13399364301 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 6670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -56.1083914328266 + DIIS: error= 5.23D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -56.1083914328266 IErMin= 1 ErrMin= 5.23D-02 + ErrMax= 5.23D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-01 BMatP= 2.01D-01 + IDIUse=3 WtCom= 4.77D-01 WtEn= 5.23D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.380 Goal= None Shift= 0.000 + GapD= 0.380 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=2.12D-03 MaxDP=5.33D-02 OVMax= 1.52D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -56.1692961813507 Delta-E= -0.060904748524 Rises=F Damp=T + DIIS: error= 1.43D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -56.1692961813507 IErMin= 2 ErrMin= 1.43D-02 + ErrMax= 1.43D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-02 BMatP= 2.01D-01 + IDIUse=3 WtCom= 8.57D-01 WtEn= 1.43D-01 + Coeff-Com: -0.387D+00 0.139D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.332D+00 0.133D+01 + Gap= 0.467 Goal= None Shift= 0.000 + RMSDP=8.42D-04 MaxDP=3.96D-02 DE=-6.09D-02 OVMax= 6.61D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -56.2194497459870 Delta-E= -0.050153564636 Rises=F Damp=F + DIIS: error= 2.25D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -56.2194497459870 IErMin= 3 ErrMin= 2.25D-03 + ErrMax= 2.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-04 BMatP= 2.85D-02 + IDIUse=3 WtCom= 9.78D-01 WtEn= 2.25D-02 + Coeff-Com: -0.436D-01 0.308D-01 0.101D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.427D-01 0.301D-01 0.101D+01 + Gap= 0.462 Goal= None Shift= 0.000 + RMSDP=6.76D-05 MaxDP=1.92D-03 DE=-5.02D-02 OVMax= 5.42D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -56.2197371467115 Delta-E= -0.000287400724 Rises=F Damp=F + DIIS: error= 3.85D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -56.2197371467115 IErMin= 4 ErrMin= 3.85D-04 + ErrMax= 3.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.16D-06 BMatP= 2.89D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.85D-03 + Coeff-Com: 0.238D-01-0.264D-01-0.449D+00 0.145D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.237D-01-0.263D-01-0.447D+00 0.145D+01 + Gap= 0.462 Goal= None Shift= 0.000 + RMSDP=3.38D-05 MaxDP=9.11D-04 DE=-2.87D-04 OVMax= 3.25D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -56.2197594013439 Delta-E= -0.000022254632 Rises=F Damp=F + DIIS: error= 6.95D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -56.2197594013439 IErMin= 5 ErrMin= 6.95D-05 + ErrMax= 6.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-07 BMatP= 8.16D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.460D-02 0.576D-02 0.809D-01-0.374D+00 0.129D+01 + Coeff: -0.460D-02 0.576D-02 0.809D-01-0.374D+00 0.129D+01 + Gap= 0.462 Goal= None Shift= 0.000 + RMSDP=9.64D-06 MaxDP=4.56D-04 DE=-2.23D-05 OVMax= 7.46D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -56.2197601053312 Delta-E= -0.000000703987 Rises=F Damp=F + DIIS: error= 1.29D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -56.2197601053312 IErMin= 6 ErrMin= 1.29D-05 + ErrMax= 1.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-09 BMatP= 1.82D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.660D-03-0.909D-03-0.115D-01 0.653D-01-0.369D+00 0.132D+01 + Coeff: 0.660D-03-0.909D-03-0.115D-01 0.653D-01-0.369D+00 0.132D+01 + Gap= 0.462 Goal= None Shift= 0.000 + RMSDP=1.63D-06 MaxDP=7.28D-05 DE=-7.04D-07 OVMax= 1.53D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -56.2197601275343 Delta-E= -0.000000022203 Rises=F Damp=F + DIIS: error= 2.46D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -56.2197601275343 IErMin= 7 ErrMin= 2.46D-06 + ErrMax= 2.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-10 BMatP= 5.05D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.122D-03 0.188D-03 0.171D-02-0.107D-01 0.737D-01-0.385D+00 + Coeff-Com: 0.132D+01 + Coeff: -0.122D-03 0.188D-03 0.171D-02-0.107D-01 0.737D-01-0.385D+00 + Coeff: 0.132D+01 + Gap= 0.462 Goal= None Shift= 0.000 + RMSDP=2.17D-07 MaxDP=7.19D-06 DE=-2.22D-08 OVMax= 2.40D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -56.2197601281869 Delta-E= -0.000000000653 Rises=F Damp=F + DIIS: error= 5.00D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -56.2197601281869 IErMin= 8 ErrMin= 5.00D-07 + ErrMax= 5.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.57D-12 BMatP= 1.85D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.149D-04-0.263D-04-0.825D-04 0.399D-03-0.286D-02 0.454D-01 + Coeff-Com: -0.331D+00 0.129D+01 + Coeff: 0.149D-04-0.263D-04-0.825D-04 0.399D-03-0.286D-02 0.454D-01 + Coeff: -0.331D+00 0.129D+01 + Gap= 0.462 Goal= None Shift= 0.000 + RMSDP=3.79D-08 MaxDP=9.27D-07 DE=-6.53D-10 OVMax= 3.95D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -56.2197601282159 Delta-E= -0.000000000029 Rises=F Damp=F + DIIS: error= 1.28D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -56.2197601282159 IErMin= 9 ErrMin= 1.28D-07 + ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-13 BMatP= 8.57D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.864D-05-0.114D-04-0.161D-03 0.861D-03-0.524D-02 0.151D-01 + Coeff-Com: 0.120D-02-0.357D+00 0.135D+01 + Coeff: 0.864D-05-0.114D-04-0.161D-03 0.861D-03-0.524D-02 0.151D-01 + Coeff: 0.120D-02-0.357D+00 0.135D+01 + Gap= 0.462 Goal= None Shift= 0.000 + RMSDP=1.44D-08 MaxDP=5.78D-07 DE=-2.90D-11 OVMax= 1.42D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -56.2197601282184 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 1.92D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -56.2197601282184 IErMin=10 ErrMin= 1.92D-08 + ErrMax= 1.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-14 BMatP= 5.92D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.158D-05 0.251D-05 0.185D-04-0.105D-03 0.875D-03-0.460D-02 + Coeff-Com: 0.203D-01-0.180D-01-0.227D+00 0.123D+01 + Coeff: -0.158D-05 0.251D-05 0.185D-04-0.105D-03 0.875D-03-0.460D-02 + Coeff: 0.203D-01-0.180D-01-0.227D+00 0.123D+01 + Gap= 0.462 Goal= None Shift= 0.000 + RMSDP=2.05D-09 MaxDP=5.39D-08 DE=-2.47D-12 OVMax= 2.20D-07 + + SCF Done: E(ROHF) = -56.2197601282 A.U. after 10 cycles + NFock= 10 Conv=0.20D-08 -V/T= 2.0019 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 5.611043670088D+01 PE=-1.556231678209D+02 EE= 3.138729879319D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 08:32:50 2019, MaxMem= 13421772800 cpu: 29.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.53D-02 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.78D-04 + Largest core mixing into a valence orbital is 2.74D-05 + Largest valence mixing into a core orbital is 1.78D-04 + Largest core mixing into a valence orbital is 2.74D-05 + Range of M.O.s used for correlation: 2 115 + NBasis= 115 NAE= 5 NBE= 5 NFC= 1 NFV= 0 + NROrb= 114 NOA= 4 NOB= 4 NVA= 110 NVB= 110 + + **** Warning!!: The largest alpha MO coefficient is 0.18892812D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.18892812D+02 + + Singles contribution to E2= -0.7154576129D-15 + Leave Link 801 at Fri Apr 5 08:32:50 2019, MaxMem= 13421772800 cpu: 7.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 13421233719 + LASXX= 1438717 LTotXX= 1438717 LenRXX= 2920170 + LTotAB= 1481453 MaxLAS= 2806224 LenRXY= 0 + NonZer= 4358887 LenScr= 7208960 LnRSAI= 2806224 + LnScr1= 4718592 LExtra= 0 Total= 17653946 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 4 LenV= 13421233719 + LASXX= 1438717 LTotXX= 1438717 LenRXX= 2817952 + LTotAB= 1379235 MaxLAS= 2806224 LenRXY= 0 + NonZer= 4256669 LenScr= 6815744 LnRSAI= 2806224 + LnScr1= 4718592 LExtra= 0 Total= 17158512 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7954301999D-02 E2= -0.2659819807D-01 + alpha-beta T2 = 0.5144708811D-01 E2= -0.1874684622D+00 + beta-beta T2 = 0.7954301999D-02 E2= -0.2659819807D-01 + ANorm= 0.1033129078D+01 + E2 = -0.2406648583D+00 EUMP2 = -0.56460424986558D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.56219760128D+02 E(PMP2)= -0.56460424987D+02 + Leave Link 804 at Fri Apr 5 08:32:52 2019, MaxMem= 13421772800 cpu: 26.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=33470771. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 6670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + MP4(R+Q)= 0.15024741D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 3.4495462D-02 conv= 1.00D-05. + RLE energy= -0.2361492244 + E3= -0.10422759D-01 EROMP3= -0.56470847746D+02 + E4(SDQ)= -0.14365965D-02 ROMP4(SDQ)= -0.56472284342D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.23606288 E(Corr)= -56.455823005 + NORM(A)= 0.10316493D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.8000858D-01 conv= 1.00D-05. + RLE energy= -0.2380899294 + DE(Corr)= -0.24626354 E(CORR)= -56.466023668 Delta=-1.02D-02 + NORM(A)= 0.10321844D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.5263910D-01 conv= 1.00D-05. + RLE energy= -0.2465825749 + DE(Corr)= -0.24719273 E(CORR)= -56.466952860 Delta=-9.29D-04 + NORM(A)= 0.10352858D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 6.8760753D-02 conv= 1.00D-05. + RLE energy= -0.2534289880 + DE(Corr)= -0.25003200 E(CORR)= -56.469792131 Delta=-2.84D-03 + NORM(A)= 0.10387167D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.3430137D-02 conv= 1.00D-05. + RLE energy= -0.2521395846 + DE(Corr)= -0.25275236 E(CORR)= -56.472512492 Delta=-2.72D-03 + NORM(A)= 0.10381131D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.8215113D-03 conv= 1.00D-05. + RLE energy= -0.2523496474 + DE(Corr)= -0.25226366 E(CORR)= -56.472023790 Delta= 4.89D-04 + NORM(A)= 0.10382357D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 4.2634239D-04 conv= 1.00D-05. + RLE energy= -0.2523460631 + DE(Corr)= -0.25234693 E(CORR)= -56.472107053 Delta=-8.33D-05 + NORM(A)= 0.10382393D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.4643574D-04 conv= 1.00D-05. + RLE energy= -0.2523469539 + DE(Corr)= -0.25234791 E(CORR)= -56.472108037 Delta=-9.84D-07 + NORM(A)= 0.10382397D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 5.9010438D-05 conv= 1.00D-05. + RLE energy= -0.2523468037 + DE(Corr)= -0.25234658 E(CORR)= -56.472106707 Delta= 1.33D-06 + NORM(A)= 0.10382402D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.4627951D-05 conv= 1.00D-05. + RLE energy= -0.2523467224 + DE(Corr)= -0.25234677 E(CORR)= -56.472106895 Delta=-1.88D-07 + NORM(A)= 0.10382403D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.1068113D-05 conv= 1.00D-05. + RLE energy= -0.2523468093 + DE(Corr)= -0.25234677 E(CORR)= -56.472106903 Delta=-7.59D-09 + NORM(A)= 0.10382403D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 3.9322444D-06 conv= 1.00D-05. + RLE energy= -0.2523468223 + DE(Corr)= -0.25234681 E(CORR)= -56.472106941 Delta=-3.83D-08 + NORM(A)= 0.10382404D+01 + CI/CC converged in 12 iterations to DelEn=-3.83D-08 Conv= 1.00D-07 ErrA1= 3.93D-06 Conv= 1.00D-05 + Largest amplitude= 1.98D-02 + Time for triples= 6411.21 seconds. + T4(CCSD)= -0.86289327D-02 + T5(CCSD)= 0.22391541D-03 + CCSD(T)= -0.56480511959D+02 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 08:38:00 2019, MaxMem= 13421772800 cpu: 7136.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (E) (E) (A1) + Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) + (A1) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) + (E) (E) (A1) (E) (E) (A1) (A1) (A2) (E) (E) (E) + (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) + (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) + (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) + (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A2) + (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) + (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A1) (E) + (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -15.54439 -1.14214 -0.62471 -0.62471 -0.43312 + Alpha virt. eigenvalues -- 0.02935 0.04874 0.04874 0.11776 0.15235 + Alpha virt. eigenvalues -- 0.16251 0.16251 0.22110 0.22110 0.23462 + Alpha virt. eigenvalues -- 0.23462 0.25396 0.35625 0.35714 0.37057 + Alpha virt. eigenvalues -- 0.37057 0.42762 0.46040 0.46040 0.48645 + Alpha virt. eigenvalues -- 0.48645 0.56605 0.60014 0.60014 0.74929 + Alpha virt. eigenvalues -- 0.78361 0.78361 0.81086 0.87783 0.90391 + Alpha virt. eigenvalues -- 0.91552 0.91552 0.97447 0.97447 1.03438 + Alpha virt. eigenvalues -- 1.03674 1.03674 1.08158 1.10253 1.10253 + Alpha virt. eigenvalues -- 1.14312 1.14312 1.18550 1.22011 1.22011 + Alpha virt. eigenvalues -- 1.32730 1.35520 1.35520 1.61620 1.76034 + Alpha virt. eigenvalues -- 1.76034 1.76745 1.86132 1.86132 1.86358 + Alpha virt. eigenvalues -- 1.99908 2.03579 2.03579 2.04726 2.04726 + Alpha virt. eigenvalues -- 2.28750 2.32771 2.37292 2.37292 2.43757 + Alpha virt. eigenvalues -- 2.43757 2.46248 3.36249 3.54719 3.54719 + Alpha virt. eigenvalues -- 3.97204 3.97204 4.04863 4.12681 4.12681 + Alpha virt. eigenvalues -- 4.20170 4.23348 4.25968 4.25968 4.30010 + Alpha virt. eigenvalues -- 4.35032 4.35032 4.47518 4.54167 4.54167 + Alpha virt. eigenvalues -- 4.68441 4.72467 4.72467 4.94432 4.94432 + Alpha virt. eigenvalues -- 4.99025 5.04711 5.04711 5.09740 5.26571 + Alpha virt. eigenvalues -- 5.69517 5.69517 5.69797 5.87943 5.87943 + Alpha virt. 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0.00000 + 67 9D-1 0.00408 0.00204 0.00204 0.00000 + 68 9D+2 -0.00036 -0.00018 -0.00018 0.00000 + 69 9D-2 0.00308 0.00154 0.00154 0.00000 + 70 3 H 1S 0.26010 0.13005 0.13005 0.00000 + 71 2S 0.43039 0.21520 0.21520 0.00000 + 72 3S 0.02109 0.01055 0.01055 0.00000 + 73 4S -0.00194 -0.00097 -0.00097 0.00000 + 74 5PX 0.00710 0.00355 0.00355 0.00000 + 75 5PY 0.00343 0.00172 0.00172 0.00000 + 76 5PZ 0.00415 0.00208 0.00208 0.00000 + 77 6PX 0.00824 0.00412 0.00412 0.00000 + 78 6PY 0.01114 0.00557 0.00557 0.00000 + 79 6PZ 0.02062 0.01031 0.01031 0.00000 + 80 7PX 0.00248 0.00124 0.00124 0.00000 + 81 7PY 0.00508 0.00254 0.00254 0.00000 + 82 7PZ 0.01631 0.00816 0.00816 0.00000 + 83 8D 0 0.00071 0.00035 0.00035 0.00000 + 84 8D+1 0.00129 0.00064 0.00064 0.00000 + 85 8D-1 0.00050 0.00025 0.00025 0.00000 + 86 8D+2 0.00089 0.00045 0.00045 0.00000 + 87 8D-2 0.00096 0.00048 0.00048 0.00000 + 88 9D 0 0.00159 0.00079 0.00079 0.00000 + 89 9D+1 0.00306 0.00153 0.00153 0.00000 + 90 9D-1 0.00101 0.00051 0.00051 0.00000 + 91 9D+2 0.00222 0.00111 0.00111 0.00000 + 92 9D-2 0.00050 0.00025 0.00025 0.00000 + 93 4 H 1S 0.26010 0.13005 0.13005 0.00000 + 94 2S 0.43039 0.21520 0.21520 0.00000 + 95 3S 0.02109 0.01055 0.01055 0.00000 + 96 4S -0.00194 -0.00097 -0.00097 0.00000 + 97 5PX 0.00710 0.00355 0.00355 0.00000 + 98 5PY 0.00343 0.00172 0.00172 0.00000 + 99 5PZ 0.00415 0.00208 0.00208 0.00000 + 100 6PX 0.00824 0.00412 0.00412 0.00000 + 101 6PY 0.01114 0.00557 0.00557 0.00000 + 102 6PZ 0.02062 0.01031 0.01031 0.00000 + 103 7PX 0.00248 0.00124 0.00124 0.00000 + 104 7PY 0.00508 0.00254 0.00254 0.00000 + 105 7PZ 0.01631 0.00816 0.00816 0.00000 + 106 8D 0 0.00071 0.00035 0.00035 0.00000 + 107 8D+1 0.00129 0.00064 0.00064 0.00000 + 108 8D-1 0.00050 0.00025 0.00025 0.00000 + 109 8D+2 0.00089 0.00045 0.00045 0.00000 + 110 8D-2 0.00096 0.00048 0.00048 0.00000 + 111 9D 0 0.00159 0.00079 0.00079 0.00000 + 112 9D+1 0.00306 0.00153 0.00153 0.00000 + 113 9D-1 0.00101 0.00051 0.00051 0.00000 + 114 9D+2 0.00222 0.00111 0.00111 0.00000 + 115 9D-2 0.00050 0.00025 0.00025 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 + 1 N 6.607925 0.329759 0.329759 0.329759 + 2 H 0.329759 0.462483 0.004345 0.004345 + 3 H 0.329759 0.004345 0.462483 0.004345 + 4 H 0.329759 0.004345 0.004345 0.462483 + Atomic-Atomic Spin Densities. + 1 2 3 4 + 1 N 0.000000 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 N -0.597203 0.000000 + 2 H 0.199068 0.000000 + 3 H 0.199068 0.000000 + 4 H 0.199068 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 N 0.000000 0.000000 + Electronic spatial extent (au): = 26.7419 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.6758 Tot= 1.6758 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -6.2770 YY= -6.2770 ZZ= -9.2030 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.9754 YY= 0.9754 ZZ= -1.9507 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.9527 ZZZ= -1.4207 XYY= 0.0000 + XXY= -0.9527 XXZ= -0.9363 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.9363 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -10.0806 YYYY= -10.0806 ZZZZ= -12.2739 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3758 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -3.3602 XXZZ= -3.8460 YYZZ= -3.8460 + XXYZ= 0.3758 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.190567219859D+01 E-N=-1.556231675332D+02 KE= 5.611043670088D+01 + Symmetry A' KE= 5.350483280249D+01 + Symmetry A" KE= 2.605603898390D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -15.544389 22.117671 + 2 (A1)--O -1.142143 1.780978 + 3 (E)--O -0.624708 1.302802 + 4 (E)--O -0.624708 1.302802 + 5 (A1)--O -0.433120 1.550966 + 6 (A1)--V 0.029347 0.076315 + 7 (E)--V 0.048743 0.065635 + 8 (E)--V 0.048743 0.065635 + 9 (A1)--V 0.117757 0.189683 + 10 (A1)--V 0.152346 0.337106 + 11 (E)--V 0.162512 0.202301 + 12 (E)--V 0.162512 0.202301 + 13 (E)--V 0.221100 0.382636 + 14 (E)--V 0.221100 0.382636 + 15 (E)--V 0.234622 0.257732 + 16 (E)--V 0.234622 0.257732 + 17 (A1)--V 0.253961 0.314924 + 18 (A2)--V 0.356250 0.368132 + 19 (A1)--V 0.357140 0.589945 + 20 (E)--V 0.370566 0.405827 + 21 (E)--V 0.370566 0.405827 + 22 (A1)--V 0.427623 0.828495 + 23 (E)--V 0.460400 0.861637 + 24 (E)--V 0.460400 0.861637 + 25 (E)--V 0.486446 0.633248 + 26 (E)--V 0.486446 0.633248 + 27 (A1)--V 0.566051 0.647629 + 28 (E)--V 0.600143 0.707266 + 29 (E)--V 0.600143 0.707266 + 30 (A1)--V 0.749291 1.158296 + 31 (E)--V 0.783610 1.112040 + 32 (E)--V 0.783610 1.112040 + 33 (A1)--V 0.810858 0.967673 + 34 (A1)--V 0.877826 1.532249 + 35 (A2)--V 0.903915 0.974912 + 36 (E)--V 0.915518 1.167869 + 37 (E)--V 0.915518 1.167869 + 38 (E)--V 0.974472 1.263608 + 39 (E)--V 0.974472 1.263608 + 40 (A1)--V 1.034375 1.551285 + 41 (E)--V 1.036744 1.218916 + 42 (E)--V 1.036744 1.218916 + 43 (A2)--V 1.081583 1.114811 + 44 (E)--V 1.102530 1.304763 + 45 (E)--V 1.102530 1.304763 + 46 (E)--V 1.143117 1.233667 + 47 (E)--V 1.143117 1.233667 + 48 (A1)--V 1.185503 1.389886 + 49 (E)--V 1.220108 1.331881 + 50 (E)--V 1.220108 1.331881 + 51 (A1)--V 1.327295 1.630604 + 52 (E)--V 1.355195 1.596188 + 53 (E)--V 1.355195 1.596188 + 54 (A1)--V 1.616200 1.977382 + 55 (E)--V 1.760338 2.066565 + 56 (E)--V 1.760338 2.066565 + 57 (A2)--V 1.767446 1.971333 + 58 (E)--V 1.861322 2.058192 + 59 (E)--V 1.861322 2.058192 + 60 (A1)--V 1.863582 2.516021 + 61 (A1)--V 1.999080 2.148316 + 62 (E)--V 2.035792 2.809885 + 63 (E)--V 2.035792 2.809885 + 64 (E)--V 2.047257 2.283686 + 65 (E)--V 2.047257 2.283686 + 66 (A1)--V 2.287498 3.364840 + 67 (A2)--V 2.327711 2.411176 + 68 (E)--V 2.372916 2.885928 + 69 (E)--V 2.372916 2.885928 + 70 (E)--V 2.437574 2.839670 + 71 (E)--V 2.437574 2.839670 + 72 (A1)--V 2.462475 3.544695 + 73 (A1)--V 3.362495 4.586841 + 74 (E)--V 3.547189 4.611015 + 75 (E)--V 3.547189 4.611015 + 76 (E)--V 3.972041 4.315834 + 77 (E)--V 3.972041 4.315834 + 78 (A1)--V 4.048625 7.033567 + 79 (E)--V 4.126809 4.524253 + 80 (E)--V 4.126809 4.524253 + 81 (A2)--V 4.201705 4.686870 + 82 (A2)--V 4.233480 4.635074 + 83 (E)--V 4.259677 5.129688 + 84 (E)--V 4.259677 5.129688 + 85 (A1)--V 4.300100 4.720500 + 86 (E)--V 4.350316 5.446458 + 87 (E)--V 4.350316 5.446458 + 88 (A1)--V 4.475178 5.037423 + 89 (E)--V 4.541672 6.367073 + 90 (E)--V 4.541672 6.367073 + 91 (A1)--V 4.684412 5.878160 + 92 (E)--V 4.724671 5.418048 + 93 (E)--V 4.724671 5.418048 + 94 (E)--V 4.944324 5.388391 + 95 (E)--V 4.944324 5.388391 + 96 (A2)--V 4.990247 5.372550 + 97 (E)--V 5.047110 5.879994 + 98 (E)--V 5.047110 5.879994 + 99 (A1)--V 5.097403 6.455499 + 100 (A1)--V 5.265715 6.629108 + 101 (E)--V 5.695174 7.349871 + 102 (E)--V 5.695174 7.349871 + 103 (A1)--V 5.697972 6.991755 + 104 (E)--V 5.879428 7.546389 + 105 (E)--V 5.879428 7.546389 + 106 (A1)--V 6.014620 8.062792 + 107 (E)--V 6.348290 7.104140 + 108 (E)--V 6.348290 7.104140 + 109 (A2)--V 6.363629 7.107774 + 110 (A1)--V 6.588138 7.785028 + 111 (E)--V 6.920455 8.159508 + 112 (E)--V 6.920455 8.159508 + 113 (E)--V 7.678487 9.344682 + 114 (E)--V 7.678487 9.344682 + 115 (A1)--V 17.058200 41.482175 + Total kinetic energy from orbitals= 5.611043670088D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 N(14) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 08:38:01 2019, MaxMem= 13421772800 cpu: 7.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\H3N1\LOOS\05-Apr-2019 + \0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\N\X,1,1.\H,1,1. + 01719433,2,113.26166981\H,1,1.01719433,2,113.26166981,3,120.,0\H,1,1.0 + 1719433,2,113.26166981,3,240.,0\\Version=ES64L-G09RevD.01\State=1-A1\H + F=-56.2197601\MP2=-56.460425\MP3=-56.4708477\PUHF=-56.2197601\PMP2-0=- + 56.460425\MP4SDQ=-56.4722843\CCSD=-56.4721069\CCSD(T)=-56.480512\RMSD= + 2.049e-09\PG=C03V [C3(N1),3SGV(H1)]\\@ + + + ... FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS, + WHEN HE HAS SUFFERED LONG AND WANDERED FAR. + + -- HOMER + Job cpu time: 0 days 2 hours 0 minutes 26.5 seconds. + File lengths (MBytes): RWF= 248 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 08:38:01 2019. diff --git a/G09/Large_core/Molecules/avtz/NO.out b/G09/Large_core/Molecules/avtz/NO.out new file mode 100644 index 0000000..057bd8f --- /dev/null +++ b/G09/Large_core/Molecules/avtz/NO.out @@ -0,0 +1,5585 @@ + Entering Gaussian System, Link 0=g09 + Input=NO.inp + Output=NO.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-131653.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 131654. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 08:38:01 2019, MaxMem= 13421772800 cpu: 1.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + N + O 1 r + Variables: + r 1.15123 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 14 16 + AtmWgt= 14.0030740 15.9949146 + NucSpn= 2 0 + AtZEff= 0.0000000 0.0000000 + NQMom= 2.0440000 0.0000000 + NMagM= 0.4037610 0.0000000 + AtZNuc= 7.0000000 8.0000000 + Leave Link 101 at Fri Apr 5 08:38:01 2019, MaxMem= 13421772800 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.151227 + --------------------------------------------------------------------- + Stoichiometry NO(2) + Framework group C*V[C*(NO)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 7 0 0.000000 0.000000 -0.613988 + 2 8 0 0.000000 0.000000 0.537239 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 51.0718829 51.0718829 + Leave Link 202 at Fri Apr 5 08:38:01 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 60 were deleted. + AO basis set (Overlap normalization): + Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -1.160268957229 + 0.1142000000D+05 0.5345638595D-03 + 0.1712000000D+04 0.4134356596D-02 + 0.3893000000D+03 0.2123353578D-01 + 0.1100000000D+03 0.8250062241D-01 + 0.3557000000D+02 0.2381388709D+00 + 0.1254000000D+02 0.4425515469D+00 + 0.4644000000D+01 0.3537574220D+00 + Atom N1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 -1.160268957229 + 0.3893000000D+03 -0.4898673501D-04 + 0.1100000000D+03 -0.1195273230D-02 + 0.3557000000D+02 -0.1034907144D-01 + 0.1254000000D+02 -0.6486801896D-01 + 0.4644000000D+01 -0.1715524774D+00 + 0.5118000000D+00 0.1072895678D+01 + Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -1.160268957229 + 0.1293000000D+01 0.1000000000D+01 + Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -1.160268957229 + 0.1787000000D+00 0.1000000000D+01 + Atom N1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 -1.160268957229 + 0.5760000000D-01 0.1000000000D+01 + Atom N1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 -1.160268957229 + 0.2663000000D+02 0.3980721230D-01 + 0.5948000000D+01 0.2490026605D+00 + 0.1742000000D+01 0.8104797267D+00 + Atom N1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 -1.160268957229 + 0.5550000000D+00 0.1000000000D+01 + Atom N1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 -1.160268957229 + 0.1725000000D+00 0.1000000000D+01 + Atom N1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 -1.160268957229 + 0.4910000000D-01 0.1000000000D+01 + Atom N1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 -1.160268957229 + 0.1654000000D+01 0.1000000000D+01 + Atom N1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 -1.160268957229 + 0.4690000000D+00 0.1000000000D+01 + Atom N1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 -1.160268957229 + 0.1510000000D+00 0.1000000000D+01 + Atom N1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 -1.160268957229 + 0.1093000000D+01 0.1000000000D+01 + Atom N1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 -1.160268957229 + 0.3640000000D+00 0.1000000000D+01 + Atom O2 Shell 15 S 7 bf 47 - 47 0.000000000000 0.000000000000 1.015235337575 + 0.1533000000D+05 0.5198089434D-03 + 0.2299000000D+04 0.4020256215D-02 + 0.5224000000D+03 0.2071282673D-01 + 0.1473000000D+03 0.8101055358D-01 + 0.4755000000D+02 0.2359629851D+00 + 0.1676000000D+02 0.4426534455D+00 + 0.6207000000D+01 0.3570644227D+00 + Atom O2 Shell 16 S 6 bf 48 - 48 0.000000000000 0.000000000000 1.015235337575 + 0.5224000000D+03 -0.4421150084D-04 + 0.1473000000D+03 -0.1225910413D-02 + 0.4755000000D+02 -0.1055177248D-01 + 0.1676000000D+02 -0.6744526326D-01 + 0.6207000000D+01 -0.1711986073D+00 + 0.6882000000D+00 0.1073298561D+01 + Atom O2 Shell 17 S 1 bf 49 - 49 0.000000000000 0.000000000000 1.015235337575 + 0.1752000000D+01 0.1000000000D+01 + Atom O2 Shell 18 S 1 bf 50 - 50 0.000000000000 0.000000000000 1.015235337575 + 0.2384000000D+00 0.1000000000D+01 + Atom O2 Shell 19 S 1 bf 51 - 51 0.000000000000 0.000000000000 1.015235337575 + 0.7376000000D-01 0.1000000000D+01 + Atom O2 Shell 20 P 3 bf 52 - 54 0.000000000000 0.000000000000 1.015235337575 + 0.3446000000D+02 0.4116348957D-01 + 0.7749000000D+01 0.2577628359D+00 + 0.2280000000D+01 0.8024192744D+00 + Atom O2 Shell 21 P 1 bf 55 - 57 0.000000000000 0.000000000000 1.015235337575 + 0.7156000000D+00 0.1000000000D+01 + Atom O2 Shell 22 P 1 bf 58 - 60 0.000000000000 0.000000000000 1.015235337575 + 0.2140000000D+00 0.1000000000D+01 + Atom O2 Shell 23 P 1 bf 61 - 63 0.000000000000 0.000000000000 1.015235337575 + 0.5974000000D-01 0.1000000000D+01 + Atom O2 Shell 24 D 1 bf 64 - 68 0.000000000000 0.000000000000 1.015235337575 + 0.2314000000D+01 0.1000000000D+01 + Atom O2 Shell 25 D 1 bf 69 - 73 0.000000000000 0.000000000000 1.015235337575 + 0.6450000000D+00 0.1000000000D+01 + Atom O2 Shell 26 D 1 bf 74 - 78 0.000000000000 0.000000000000 1.015235337575 + 0.2140000000D+00 0.1000000000D+01 + Atom O2 Shell 27 F 1 bf 79 - 85 0.000000000000 0.000000000000 1.015235337575 + 0.1428000000D+01 0.1000000000D+01 + Atom O2 Shell 28 F 1 bf 86 - 92 0.000000000000 0.000000000000 1.015235337575 + 0.5000000000D+00 0.1000000000D+01 + There are 48 symmetry adapted cartesian basis functions of A1 symmetry. + There are 10 symmetry adapted cartesian basis functions of A2 symmetry. + There are 26 symmetry adapted cartesian basis functions of B1 symmetry. + There are 26 symmetry adapted cartesian basis functions of B2 symmetry. + There are 38 symmetry adapted basis functions of A1 symmetry. + There are 10 symmetry adapted basis functions of A2 symmetry. + There are 22 symmetry adapted basis functions of B1 symmetry. + There are 22 symmetry adapted basis functions of B2 symmetry. + 92 basis functions, 144 primitive gaussians, 110 cartesian basis functions + 8 alpha electrons 7 beta electrons + nuclear repulsion energy 25.7411581001 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 08:38:01 2019, MaxMem= 13421772800 cpu: 0.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 92 RedAO= T EigKep= 5.82D-04 NBF= 38 10 22 22 + NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 38 10 22 22 + Leave Link 302 at Fri Apr 5 08:38:01 2019, MaxMem= 13421772800 cpu: 4.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 08:38:02 2019, MaxMem= 13421772800 cpu: 3.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 4.91D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -129.254734615566 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) + Virtual (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) + (DLTA) (PHI) (PHI) (PI) (PI) (DLTA) (DLTA) (SG) + (SG) (PI) (PI) (PHI) (PHI) (DLTA) (DLTA) (SG) + (PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) + (PI) (SG) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI) + (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) + (PHI) (PHI) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) + (SG) (PI) (PI) (SG) (SG) (SG) + Leave Link 401 at Fri Apr 5 08:38:02 2019, MaxMem= 13421772800 cpu: 4.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11561144. + IVT= 58370 IEndB= 58370 NGot= 13421772800 MDV= 13417026405 + LenX= 13417026405 LenY= 13417013864 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -129.255698852059 + DIIS: error= 3.91D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -129.255698852059 IErMin= 1 ErrMin= 3.91D-02 + ErrMax= 3.91D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-01 BMatP= 1.67D-01 + IDIUse=3 WtCom= 6.09D-01 WtEn= 3.91D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.179 Goal= None Shift= 0.000 + GapD= 0.179 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=2.27D-03 MaxDP=6.04D-02 OVMax= 7.91D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -129.271203604816 Delta-E= -0.015504752757 Rises=F Damp=T + DIIS: error= 2.16D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -129.271203604816 IErMin= 2 ErrMin= 2.16D-02 + ErrMax= 2.16D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-02 BMatP= 1.67D-01 + IDIUse=3 WtCom= 7.84D-01 WtEn= 2.16D-01 + Coeff-Com: -0.100D+01 0.200D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.786D+00 0.179D+01 + Gap= 0.150 Goal= None Shift= 0.000 + RMSDP=2.24D-03 MaxDP=8.22D-02 DE=-1.55D-02 OVMax= 1.31D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -129.283144206474 Delta-E= -0.011940601658 Rises=F Damp=F + DIIS: error= 1.52D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -129.283144206474 IErMin= 3 ErrMin= 1.52D-02 + ErrMax= 1.52D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-03 BMatP= 4.54D-02 + IDIUse=3 WtCom= 8.48D-01 WtEn= 1.52D-01 + Coeff-Com: -0.586D+00 0.110D+01 0.487D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.497D+00 0.932D+00 0.565D+00 + Gap= 0.155 Goal= None Shift= 0.000 + RMSDP=1.75D-03 MaxDP=7.15D-02 DE=-1.19D-02 OVMax= 9.42D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -129.289954950471 Delta-E= -0.006810743997 Rises=F Damp=F + DIIS: error= 1.80D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -129.289954950471 IErMin= 4 ErrMin= 1.80D-03 + ErrMax= 1.80D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-04 BMatP= 6.07D-03 + IDIUse=3 WtCom= 9.82D-01 WtEn= 1.80D-02 + Coeff-Com: -0.181D+00 0.336D+00 0.148D+00 0.696D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.178D+00 0.330D+00 0.146D+00 0.702D+00 + Gap= 0.156 Goal= None Shift= 0.000 + RMSDP=3.07D-04 MaxDP=1.07D-02 DE=-6.81D-03 OVMax= 1.40D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -129.290255825350 Delta-E= -0.000300874880 Rises=F Damp=F + DIIS: error= 2.12D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -129.290255825350 IErMin= 4 ErrMin= 1.80D-03 + ErrMax= 2.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-04 BMatP= 1.26D-04 + IDIUse=3 WtCom= 9.79D-01 WtEn= 2.12D-02 + Coeff-Com: -0.882D-01 0.164D+00-0.211D-01 0.222D+00 0.723D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.863D-01 0.161D+00-0.207D-01 0.217D+00 0.729D+00 + Gap= 0.156 Goal= None Shift= 0.000 + RMSDP=1.16D-04 MaxDP=4.75D-03 DE=-3.01D-04 OVMax= 4.82D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -129.290372422370 Delta-E= -0.000116597020 Rises=F Damp=F + DIIS: error= 1.45D-03 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -129.290372422370 IErMin= 6 ErrMin= 1.45D-03 + ErrMax= 1.45D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-05 BMatP= 1.26D-04 + IDIUse=3 WtCom= 9.85D-01 WtEn= 1.45D-02 + Coeff-Com: 0.200D-01-0.349D-01-0.947D-01-0.424D-01-0.320D+00 0.147D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.197D-01-0.344D-01-0.933D-01-0.418D-01-0.315D+00 0.147D+01 + Gap= 0.156 Goal= None Shift= 0.000 + RMSDP=2.07D-04 MaxDP=8.28D-03 DE=-1.17D-04 OVMax= 1.20D-02 + + Cycle 7 Pass 1 IDiag 1: + E= -129.290494023541 Delta-E= -0.000121601171 Rises=F Damp=F + DIIS: error= 6.31D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -129.290494023541 IErMin= 7 ErrMin= 6.31D-04 + ErrMax= 6.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 4.61D-05 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.31D-03 + Coeff-Com: 0.399D-02-0.706D-02 0.137D-02 0.141D+00-0.355D+00 0.125D+00 + Coeff-Com: 0.109D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: 0.396D-02-0.701D-02 0.137D-02 0.140D+00-0.353D+00 0.124D+00 + Coeff: 0.109D+01 + Gap= 0.157 Goal= None Shift= 0.000 + RMSDP=5.30D-05 MaxDP=1.78D-03 DE=-1.22D-04 OVMax= 1.88D-03 + + Cycle 8 Pass 1 IDiag 1: + E= -129.290521229240 Delta-E= -0.000027205699 Rises=F Damp=F + DIIS: error= 4.25D-04 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -129.290521229240 IErMin= 8 ErrMin= 4.25D-04 + ErrMax= 4.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-06 BMatP= 1.05D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.25D-03 + Coeff-Com: -0.622D-02 0.117D-01-0.124D-01-0.328D-01 0.153D+00-0.103D+00 + Coeff-Com: -0.119D+01 0.218D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.619D-02 0.117D-01-0.123D-01-0.326D-01 0.152D+00-0.102D+00 + Coeff: -0.118D+01 0.217D+01 + Gap= 0.157 Goal= None Shift= 0.000 + RMSDP=4.08D-05 MaxDP=1.33D-03 DE=-2.72D-05 OVMax= 2.39D-03 + + Cycle 9 Pass 1 IDiag 1: + E= -129.290538165303 Delta-E= -0.000016936063 Rises=F Damp=F + DIIS: error= 1.32D-04 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -129.290538165303 IErMin= 9 ErrMin= 1.32D-04 + ErrMax= 1.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-07 BMatP= 3.16D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 + Coeff-Com: -0.268D-03 0.509D-03 0.565D-02-0.149D-01-0.241D-02 0.121D-01 + Coeff-Com: 0.424D+00-0.132D+01 0.189D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.267D-03 0.508D-03 0.564D-02-0.149D-01-0.241D-02 0.121D-01 + Coeff: 0.424D+00-0.132D+01 0.189D+01 + Gap= 0.157 Goal= None Shift= 0.000 + RMSDP=2.25D-05 MaxDP=7.38D-04 DE=-1.69D-05 OVMax= 1.44D-03 + + Cycle 10 Pass 1 IDiag 1: + E= -129.290540126714 Delta-E= -0.000001961410 Rises=F Damp=F + DIIS: error= 4.23D-05 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -129.290540126714 IErMin=10 ErrMin= 4.23D-05 + ErrMax= 4.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-08 BMatP= 1.85D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.332D-03 0.589D-03 0.831D-03 0.384D-02-0.238D-02-0.167D-02 + Coeff-Com: -0.144D-01 0.311D+00-0.694D+00 0.140D+01 + Coeff: -0.332D-03 0.589D-03 0.831D-03 0.384D-02-0.238D-02-0.167D-02 + Coeff: -0.144D-01 0.311D+00-0.694D+00 0.140D+01 + Gap= 0.157 Goal= None Shift= 0.000 + RMSDP=4.39D-06 MaxDP=1.35D-04 DE=-1.96D-06 OVMax= 1.28D-04 + + Cycle 11 Pass 1 IDiag 1: + E= -129.290540218182 Delta-E= -0.000000091469 Rises=F Damp=F + DIIS: error= 4.30D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -129.290540218182 IErMin=11 ErrMin= 4.30D-06 + ErrMax= 4.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.24D-10 BMatP= 5.53D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.121D-04 0.597D-05 0.225D-03 0.256D-02-0.194D-02-0.650D-02 + Coeff-Com: -0.150D-01 0.128D+00-0.254D+00 0.246D+00 0.901D+00 + Coeff: -0.121D-04 0.597D-05 0.225D-03 0.256D-02-0.194D-02-0.650D-02 + Coeff: -0.150D-01 0.128D+00-0.254D+00 0.246D+00 0.901D+00 + Gap= 0.157 Goal= None Shift= 0.000 + RMSDP=1.63D-06 MaxDP=5.84D-05 DE=-9.15D-08 OVMax= 5.10D-05 + + Cycle 12 Pass 1 IDiag 1: + E= -129.290540220041 Delta-E= -0.000000001859 Rises=F Damp=F + DIIS: error= 2.62D-06 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -129.290540220041 IErMin=12 ErrMin= 2.62D-06 + ErrMax= 2.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-10 BMatP= 8.24D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.694D-04-0.127D-03-0.938D-04 0.280D-03-0.103D-02 0.399D-03 + Coeff-Com: 0.406D-02-0.181D-01 0.254D-01-0.710D-01 0.854D-01 0.975D+00 + Coeff: 0.694D-04-0.127D-03-0.938D-04 0.280D-03-0.103D-02 0.399D-03 + Coeff: 0.406D-02-0.181D-01 0.254D-01-0.710D-01 0.854D-01 0.975D+00 + Gap= 0.157 Goal= None Shift= 0.000 + RMSDP=3.53D-07 MaxDP=1.13D-05 DE=-1.86D-09 OVMax= 2.11D-05 + + Cycle 13 Pass 1 IDiag 1: + E= -129.290540220440 Delta-E= -0.000000000399 Rises=F Damp=F + DIIS: error= 7.71D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -129.290540220440 IErMin=13 ErrMin= 7.71D-07 + ErrMax= 7.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-11 BMatP= 1.33D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.110D-04 0.217D-04-0.309D-04-0.158D-03 0.282D-03 0.565D-03 + Coeff-Com: -0.166D-02-0.543D-02 0.143D-01-0.974D-02-0.832D-01 0.371D-01 + Coeff-Com: 0.105D+01 + Coeff: -0.110D-04 0.217D-04-0.309D-04-0.158D-03 0.282D-03 0.565D-03 + Coeff: -0.166D-02-0.543D-02 0.143D-01-0.974D-02-0.832D-01 0.371D-01 + Coeff: 0.105D+01 + Gap= 0.157 Goal= None Shift= 0.000 + RMSDP=1.20D-07 MaxDP=3.18D-06 DE=-3.99D-10 OVMax= 5.99D-06 + + Cycle 14 Pass 1 IDiag 1: + E= -129.290540220505 Delta-E= -0.000000000065 Rises=F Damp=F + DIIS: error= 5.30D-08 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -129.290540220505 IErMin=14 ErrMin= 5.30D-08 + ErrMax= 5.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.39D-14 BMatP= 1.99D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.128D-05 0.225D-05 0.416D-05 0.178D-04-0.252D-04-0.688D-04 + Coeff-Com: 0.100D-03 0.116D-02-0.259D-02 0.363D-02 0.352D-02-0.219D-01 + Coeff-Com: -0.778D-01 0.109D+01 + Coeff: -0.128D-05 0.225D-05 0.416D-05 0.178D-04-0.252D-04-0.688D-04 + Coeff: 0.100D-03 0.116D-02-0.259D-02 0.363D-02 0.352D-02-0.219D-01 + Coeff: -0.778D-01 0.109D+01 + Gap= 0.157 Goal= None Shift= 0.000 + RMSDP=5.33D-09 MaxDP=1.78D-07 DE=-6.54D-11 OVMax= 3.48D-07 + + SCF Done: E(ROHF) = -129.290540221 A.U. after 14 cycles + NFock= 14 Conv=0.53D-08 -V/T= 2.0020 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 1.290378882961D+02 PE=-3.567266079452D+02 EE= 7.265702132855D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Fri Apr 5 08:38:03 2019, MaxMem= 13421772800 cpu: 24.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 4.91D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.86D-04 + Largest core mixing into a valence orbital is 3.27D-05 + Largest valence mixing into a core orbital is 2.10D-04 + Largest core mixing into a valence orbital is 4.35D-05 + Range of M.O.s used for correlation: 3 92 + NBasis= 92 NAE= 8 NBE= 7 NFC= 2 NFV= 0 + NROrb= 90 NOA= 6 NOB= 5 NVA= 84 NVB= 85 + + **** Warning!!: The largest alpha MO coefficient is 0.16361953D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.16357726D+02 + + Singles contribution to E2= -0.4687895264D-02 + Leave Link 801 at Fri Apr 5 08:38:03 2019, MaxMem= 13421772800 cpu: 8.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 6 LenV= 13421362541 + LASXX= 527923 LTotXX= 527923 LenRXX= 527923 + LTotAB= 552058 MaxLAS= 3296700 LenRXY= 3296700 + NonZer= 3455460 LenScr= 5767168 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 9591791 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 6. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 5 LenV= 13421362541 + LASXX= 444816 LTotXX= 444816 LenRXX= 2747250 + LTotAB= 404410 MaxLAS= 2747250 LenRXY= 404410 + NonZer= 2879550 LenScr= 4718592 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 7870252 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1389665561D-01 E2= -0.5433029604D-01 + alpha-beta T2 = 0.8323969336D-01 E2= -0.3046120780D+00 + beta-beta T2 = 0.1757445761D-01 E2= -0.5396121767D-01 + ANorm= 0.1056962877D+01 + E2 = -0.4175914870D+00 EUMP2 = -0.12970813170746D+03 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.12929054022D+03 E(PMP2)= -0.12970813171D+03 + Leave Link 804 at Fri Apr 5 08:38:06 2019, MaxMem= 13421772800 cpu: 66.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=11504248. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + MP4(R+Q)= -0.33400554D-03 + Maximum subspace dimension= 5 + Norm of the A-vectors is 8.5310196D-02 conv= 1.00D-05. + RLE energy= -0.4081686412 + E3= 0.98793654D-02 EROMP3= -0.12969825234D+03 + E4(SDQ)= -0.11299582D-01 ROMP4(SDQ)= -0.12970955192D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.40794623 E(Corr)= -129.69848645 + NORM(A)= 0.10535390D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 4.3319594D-01 conv= 1.00D-05. + RLE energy= -0.4057160939 + DE(Corr)= -0.39767584 E(CORR)= -129.68821606 Delta= 1.03D-02 + NORM(A)= 0.10526350D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 3.2511171D-01 conv= 1.00D-05. + RLE energy= -0.4110293163 + DE(Corr)= -0.40189332 E(CORR)= -129.69243354 Delta=-4.22D-03 + NORM(A)= 0.10553695D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 2.1575007D-01 conv= 1.00D-05. + RLE energy= -0.4161751354 + DE(Corr)= -0.40625260 E(CORR)= -129.69679282 Delta=-4.36D-03 + NORM(A)= 0.10642162D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 5.9885060D-02 conv= 1.00D-05. + RLE energy= -0.4159700542 + DE(Corr)= -0.41782831 E(CORR)= -129.70836853 Delta=-1.16D-02 + NORM(A)= 0.10634536D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 1.2316101D-02 conv= 1.00D-05. + RLE energy= -0.4157667818 + DE(Corr)= -0.41609183 E(CORR)= -129.70663205 Delta= 1.74D-03 + NORM(A)= 0.10633070D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 2.2539243D-03 conv= 1.00D-05. + RLE energy= -0.4157201461 + DE(Corr)= -0.41572649 E(CORR)= -129.70626671 Delta= 3.65D-04 + NORM(A)= 0.10633409D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 1.0760617D-03 conv= 1.00D-05. + RLE energy= -0.4157385724 + DE(Corr)= -0.41574717 E(CORR)= -129.70628739 Delta=-2.07D-05 + NORM(A)= 0.10633438D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 4.0754988D-04 conv= 1.00D-05. + RLE energy= -0.4157359572 + DE(Corr)= -0.41573090 E(CORR)= -129.70627112 Delta= 1.63D-05 + NORM(A)= 0.10633471D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 1.5445004D-04 conv= 1.00D-05. + RLE energy= -0.4157358434 + DE(Corr)= -0.41573589 E(CORR)= -129.70627611 Delta=-4.99D-06 + NORM(A)= 0.10633451D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 6.4962955D-05 conv= 1.00D-05. + RLE energy= -0.4157352854 + DE(Corr)= -0.41573478 E(CORR)= -129.70627500 Delta= 1.11D-06 + NORM(A)= 0.10633455D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 2.8265891D-05 conv= 1.00D-05. + RLE energy= -0.4157354549 + DE(Corr)= -0.41573551 E(CORR)= -129.70627573 Delta=-7.28D-07 + NORM(A)= 0.10633455D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 1.2844984D-05 conv= 1.00D-05. + RLE energy= -0.4157355061 + DE(Corr)= -0.41573538 E(CORR)= -129.70627560 Delta= 1.28D-07 + NORM(A)= 0.10633458D+01 + Iteration Nr. 14 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 6.4793315D-06 conv= 1.00D-05. + RLE energy= -0.4157355269 + DE(Corr)= -0.41573551 E(CORR)= -129.70627573 Delta=-1.29D-07 + NORM(A)= 0.10633459D+01 + Iteration Nr. 15 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 86 + NAB= 30 NAA= 15 NBB= 10. + Norm of the A-vectors is 3.2571995D-06 conv= 1.00D-05. + RLE energy= -0.4157355523 + DE(Corr)= -0.41573553 E(CORR)= -129.70627575 Delta=-2.38D-08 + NORM(A)= 0.10633460D+01 + CI/CC converged in 15 iterations to DelEn=-2.38D-08 Conv= 1.00D-07 ErrA1= 3.26D-06 Conv= 1.00D-05 + Largest amplitude= 7.65D-02 + Time for triples= 10560.58 seconds. + T4(CCSD)= -0.21478191D-01 + T5(CCSD)= 0.15213659D-02 + CCSD(T)= -0.12972623258D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 08:46:10 2019, MaxMem= 13421772800 cpu: 11155.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (SG) (?A) (?A) (?A) + Virtual (?A) (SG) (SG) (?A) (?A) (SG) (?A) (?A) (SG) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) (?A) (?A) (?B) (?B) + (?B) (?A) (?A) (SG) (SG) (PI) (PI) (?C) (PHI) + (PHI) (?C) (?C) (PI) (PI) (?D) (?D) (?D) (SG) + (PI) (PI) (PHI) (PHI) (DLTA) (DLTA) (SG) (PI) + (PI) (?E) (?E) (PI) (PI) (?E) (SG) (PI) (PI) (SG) + (PI) (PI) (PHI) (PHI) (DLTA) (DLTA) (?F) (?F) + (?F) (PI) (PI) (SG) (SG) (PI) (PI) (PHI) (PHI) + (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (PI) (PI) + (SG) (SG) (SG) (SG) + Unable to determine electronic state: an orbital has unidentified symmetry. + Alpha occ. eigenvalues -- -20.70333 -15.73829 -1.61558 -0.96570 -0.77787 + Alpha occ. eigenvalues -- -0.70250 -0.65894 -0.41292 + Alpha virt. eigenvalues -- 0.06928 0.08477 0.11790 0.12484 0.13672 + Alpha virt. eigenvalues -- 0.18546 0.19397 0.20448 0.31737 0.43482 + Alpha virt. eigenvalues -- 0.43489 0.50444 0.54713 0.55262 0.63309 + Alpha virt. eigenvalues -- 0.66714 0.68293 0.69186 0.74325 0.74338 + Alpha virt. eigenvalues -- 0.82494 0.85133 0.87837 1.04531 1.18385 + Alpha virt. eigenvalues -- 1.19738 1.40695 1.44943 1.44944 1.45459 + Alpha virt. eigenvalues -- 1.45545 1.58269 1.59037 1.64869 1.64889 + Alpha virt. eigenvalues -- 1.68489 1.90895 1.93957 1.93981 2.14918 + Alpha virt. eigenvalues -- 2.14918 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0.00001 0.00000 0.00000 0.00000 + 92 14F-3 0.00001 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 N 6.615816 0.229309 + 2 O 0.229309 7.925565 + Atomic-Atomic Spin Densities. + 1 2 + 1 N 0.960043 -0.202180 + 2 O -0.202180 0.444318 + Mulliken charges and spin densities: + 1 2 + 1 N 0.154875 0.757862 + 2 O -0.154875 0.242138 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 N 0.154875 0.757862 + 2 O -0.154875 0.242138 + Electronic spatial extent (au): = 41.2481 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -0.2896 Tot= 0.2896 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -9.7189 YY= -10.7104 ZZ= -11.2851 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.8526 YY= -0.1389 ZZ= -0.7136 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 2.4501 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.2876 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.6501 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -7.5728 YYYY= -8.7736 ZZZZ= -30.7252 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -2.7231 XXZZ= -5.9414 YYZZ= -6.9797 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.574115810010D+01 E-N=-3.567266092247D+02 KE= 1.290378882961D+02 + Symmetry A1 KE= 1.184097647183D+02 + Symmetry A2 KE= 3.684674434483D-36 + Symmetry B1 KE= 3.924808212541D+00 + Symmetry B2 KE= 6.703315365236D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -20.703334 29.195245 + 2 O -15.738294 22.137119 + 3 O -1.615580 2.811056 + 4 O -0.965697 2.811066 + 5 O -0.777873 2.250395 + 6 O -0.702501 2.137044 + 7 O -0.658944 1.962404 + 8 O -0.412920 2.429228 + 9 V 0.069279 1.348037 + 10 V 0.084773 0.162326 + 11 V 0.117904 0.235231 + 12 V 0.124836 0.200807 + 13 V 0.136722 0.560622 + 14 V 0.185464 0.241245 + 15 V 0.193967 0.276425 + 16 V 0.204477 0.615492 + 17 V 0.317368 0.613217 + 18 V 0.434817 0.514852 + 19 V 0.434892 0.514611 + 20 V 0.504442 0.866837 + 21 V 0.547133 0.694358 + 22 V 0.552622 0.740923 + 23 V 0.633092 1.842997 + 24 V 0.667141 1.220086 + 25 V 0.682931 1.253242 + 26 V 0.691860 1.024010 + 27 V 0.743246 0.821459 + 28 V 0.743376 0.823791 + 29 V 0.824937 1.310095 + 30 V 0.851334 1.546398 + 31 V 0.878365 2.683664 + 32 V 1.045310 2.675402 + 33 V 1.183846 2.016786 + 34 V 1.197376 2.068202 + 35 V 1.406948 2.294960 + 36 V 1.449435 1.574007 + 37 V 1.449436 1.574012 + 38 V 1.454595 1.940767 + 39 V 1.455452 1.946862 + 40 V 1.582688 1.955638 + 41 V 1.590373 1.958654 + 42 V 1.648686 1.815896 + 43 V 1.648887 1.804056 + 44 V 1.684889 2.325067 + 45 V 1.908947 2.937333 + 46 V 1.939575 2.433681 + 47 V 1.939810 2.422746 + 48 V 2.149182 2.288459 + 49 V 2.149182 2.288456 + 50 V 2.197063 2.708574 + 51 V 2.197170 2.708673 + 52 V 2.431448 3.272113 + 53 V 2.507965 2.985187 + 54 V 2.507973 2.993723 + 55 V 2.680079 2.970443 + 56 V 2.680538 2.955041 + 57 V 2.699357 4.432081 + 58 V 2.718674 4.487914 + 59 V 2.761871 4.534116 + 60 V 3.311031 6.266713 + 61 V 3.712077 7.412115 + 62 V 3.728941 7.358260 + 63 V 4.222868 7.630525 + 64 V 4.559701 8.286228 + 65 V 4.566440 8.242618 + 66 V 4.788891 5.595280 + 67 V 4.788891 5.595145 + 68 V 4.812109 5.900377 + 69 V 4.812124 5.897471 + 70 V 5.025816 8.535661 + 71 V 5.026472 6.670260 + 72 V 5.031835 6.729672 + 73 V 5.042866 6.793398 + 74 V 5.045447 6.790700 + 75 V 5.087645 8.657555 + 76 V 5.578412 8.714106 + 77 V 5.683815 7.661021 + 78 V 5.690509 7.632963 + 79 V 6.441521 7.459225 + 80 V 6.441521 7.459219 + 81 V 6.762720 7.845133 + 82 V 6.762723 7.845859 + 83 V 7.008551 9.658978 + 84 V 7.008596 9.659144 + 85 V 7.359137 9.582956 + 86 V 7.367405 9.618878 + 87 V 7.455639 9.392499 + 88 V 7.465273 9.350365 + 89 V 7.471258 10.622909 + 90 V 7.767587 11.535226 + 91 V 13.181055 32.650979 + 92 V 15.583451 39.879146 + Total kinetic energy from orbitals= 1.314671158059D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 N(14) 0.00000 0.00000 0.00000 0.00000 + 2 O(17) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -1.021834 2.021372 -0.999538 + 2 Atom -0.664151 1.229896 -0.565745 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -1.0218 -39.410 -14.062 -13.146 1.0000 0.0000 0.0000 + 1 N(14) Bbb -0.9995 -38.550 -13.756 -12.859 0.0000 0.0000 1.0000 + Bcc 2.0214 77.960 27.818 26.005 0.0000 1.0000 0.0000 + + Baa -0.6642 48.057 17.148 16.030 1.0000 0.0000 0.0000 + 2 O(17) Bbb -0.5657 40.937 14.607 13.655 0.0000 0.0000 1.0000 + Bcc 1.2299 -88.994 -31.755 -29.685 0.0000 1.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 08:46:11 2019, MaxMem= 13421772800 cpu: 9.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\N1O1(2)\LOOS\05-Apr-2 + 019\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,2\N\O,1,1.1512 + 2729\\Version=ES64L-G09RevD.01\HF=-129.2905402\MP2=-129.7081317\MP3=-1 + 29.6982523\PUHF=-129.2905402\PMP2-0=-129.7081317\MP4SDQ=-129.7095519\C + CSD=-129.7062758\CCSD(T)=-129.7262326\RMSD=5.325e-09\PG=C*V [C*(N1O1)] + \\@ + + + DISAPPOINTMENT IS THE NURSE OF WISDOM. + SIR BOYLE ROCHE + Job cpu time: 0 days 3 hours 8 minutes 6.9 seconds. + File lengths (MBytes): RWF= 169 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 08:46:11 2019. diff --git a/G09/Large_core/Molecules/avtz/Na2.out b/G09/Large_core/Molecules/avtz/Na2.out new file mode 100644 index 0000000..a771db1 --- /dev/null +++ b/G09/Large_core/Molecules/avtz/Na2.out @@ -0,0 +1,6313 @@ + Entering Gaussian System, Link 0=g09 + Input=Na2.inp + Output=Na2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-132004.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 132005. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 08:46:11 2019, MaxMem= 13421772800 cpu: 2.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Na + Na 1 R + Variables: + R 3.01496 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 23 23 + AtmWgt= 22.9897697 22.9897697 + NucSpn= 3 3 + AtZEff= 0.0000000 0.0000000 + NQMom= 10.4000000 10.4000000 + NMagM= 2.2175200 2.2175200 + AtZNuc= 11.0000000 11.0000000 + Leave Link 101 at Fri Apr 5 08:46:11 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 11 0 0.000000 0.000000 0.000000 + 2 11 0 0.000000 0.000000 3.014958 + --------------------------------------------------------------------- + Stoichiometry Na2 + Framework group D*H[C*(Na.Na)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 11 0 0.000000 0.000000 1.507479 + 2 11 0 0.000000 0.000000 -1.507479 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 4.8367086 4.8367086 + Leave Link 202 at Fri Apr 5 08:46:11 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 26 primitive shells out of 138 were deleted. + AO basis set (Overlap normalization): + Atom Na1 Shell 1 S 12 bf 1 - 1 0.000000000000 0.000000000000 2.848722839022 + 0.4230000000D+06 0.1806633663D-04 + 0.6334000000D+05 0.1404653610D-03 + 0.1441000000D+05 0.7386234306D-03 + 0.4077000000D+04 0.3112606613D-02 + 0.1328000000D+04 0.1121093439D-01 + 0.4786000000D+03 0.3529193050D-01 + 0.1862000000D+03 0.9601527433D-01 + 0.7692000000D+02 0.2137976842D+00 + 0.3332000000D+02 0.3488089869D+00 + 0.1500000000D+02 0.3247361511D+00 + 0.6869000000D+01 0.1126787738D+00 + 0.2683000000D+01 0.6708051710D-02 + Atom Na1 Shell 2 S 10 bf 2 - 2 0.000000000000 0.000000000000 2.848722839022 + 0.1441000000D+05 0.1412362109D-05 + 0.1328000000D+04 -0.1329351083D-05 + 0.4786000000D+03 -0.2421566066D-03 + 0.1862000000D+03 -0.1498404072D-02 + 0.7692000000D+02 -0.9903755099D-02 + 0.3332000000D+02 -0.3757682336D-01 + 0.1500000000D+02 -0.1008063813D+00 + 0.6869000000D+01 -0.1978746630D-01 + 0.2683000000D+01 0.4137681560D+00 + 0.1109000000D+01 0.6841266772D+00 + Atom Na1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 2.848722839022 + 0.1328000000D+04 0.3268366361D-05 + 0.4786000000D+03 -0.8866438771D-05 + 0.7692000000D+02 -0.2997176206D-03 + 0.3332000000D+02 -0.5982616368D-03 + 0.1500000000D+02 -0.2569340336D-02 + 0.6869000000D+01 0.9374788683D-03 + 0.2683000000D+01 -0.1634511811D-02 + 0.1109000000D+01 -0.2472541237D-01 + 0.6015000000D-01 0.1007247249D+01 + Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 2.848722839022 + 0.4540000000D+00 0.1000000000D+01 + Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 2.848722839022 + 0.2382000000D-01 0.1000000000D+01 + Atom Na1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 2.848722839022 + 0.7416600000D-02 0.1000000000D+01 + Atom Na1 Shell 7 P 7 bf 7 - 9 0.000000000000 0.000000000000 2.848722839022 + 0.2433000000D+03 0.2245300678D-02 + 0.5739000000D+02 0.1741063875D-01 + 0.1810000000D+02 0.7746117816D-01 + 0.6575000000D+01 0.2192470596D+00 + 0.2521000000D+01 0.3787666021D+00 + 0.9607000000D+00 0.3952199963D+00 + 0.3512000000D+00 0.1605649911D+00 + Atom Na1 Shell 8 P 7 bf 10 - 12 0.000000000000 0.000000000000 2.848722839022 + 0.5739000000D+02 -0.1016218231D-03 + 0.1810000000D+02 -0.4568732466D-03 + 0.6575000000D+01 -0.4473652440D-02 + 0.2521000000D+01 -0.5107454228D-02 + 0.9607000000D+00 -0.3275057616D-01 + 0.3512000000D+00 -0.1846024484D-01 + 0.9827000000D-01 0.1019243986D+01 + Atom Na1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 2.848722839022 + 0.3734000000D-01 0.1000000000D+01 + Atom Na1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 2.848722839022 + 0.1500000000D-01 0.1000000000D+01 + Atom Na1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 2.848722839022 + 0.7416600000D-02 0.1000000000D+01 + Atom Na1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 2.848722839022 + 0.1367000000D+00 0.1000000000D+01 + Atom Na1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 2.848722839022 + 0.6360000000D-01 0.1000000000D+01 + Atom Na1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 2.848722839022 + 0.2413344000D-01 0.1000000000D+01 + Atom Na1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 2.848722839022 + 0.1397000000D+00 0.1000000000D+01 + Atom Na1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 2.848722839022 + 0.7015854000D-01 0.1000000000D+01 + Atom Na2 Shell 17 S 12 bf 51 - 51 0.000000000000 0.000000000000 -2.848722839022 + 0.4230000000D+06 0.1806633663D-04 + 0.6334000000D+05 0.1404653610D-03 + 0.1441000000D+05 0.7386234306D-03 + 0.4077000000D+04 0.3112606613D-02 + 0.1328000000D+04 0.1121093439D-01 + 0.4786000000D+03 0.3529193050D-01 + 0.1862000000D+03 0.9601527433D-01 + 0.7692000000D+02 0.2137976842D+00 + 0.3332000000D+02 0.3488089869D+00 + 0.1500000000D+02 0.3247361511D+00 + 0.6869000000D+01 0.1126787738D+00 + 0.2683000000D+01 0.6708051710D-02 + Atom Na2 Shell 18 S 10 bf 52 - 52 0.000000000000 0.000000000000 -2.848722839022 + 0.1441000000D+05 0.1412362109D-05 + 0.1328000000D+04 -0.1329351083D-05 + 0.4786000000D+03 -0.2421566066D-03 + 0.1862000000D+03 -0.1498404072D-02 + 0.7692000000D+02 -0.9903755099D-02 + 0.3332000000D+02 -0.3757682336D-01 + 0.1500000000D+02 -0.1008063813D+00 + 0.6869000000D+01 -0.1978746630D-01 + 0.2683000000D+01 0.4137681560D+00 + 0.1109000000D+01 0.6841266772D+00 + Atom Na2 Shell 19 S 9 bf 53 - 53 0.000000000000 0.000000000000 -2.848722839022 + 0.1328000000D+04 0.3268366361D-05 + 0.4786000000D+03 -0.8866438771D-05 + 0.7692000000D+02 -0.2997176206D-03 + 0.3332000000D+02 -0.5982616368D-03 + 0.1500000000D+02 -0.2569340336D-02 + 0.6869000000D+01 0.9374788683D-03 + 0.2683000000D+01 -0.1634511811D-02 + 0.1109000000D+01 -0.2472541237D-01 + 0.6015000000D-01 0.1007247249D+01 + Atom Na2 Shell 20 S 1 bf 54 - 54 0.000000000000 0.000000000000 -2.848722839022 + 0.4540000000D+00 0.1000000000D+01 + Atom Na2 Shell 21 S 1 bf 55 - 55 0.000000000000 0.000000000000 -2.848722839022 + 0.2382000000D-01 0.1000000000D+01 + Atom Na2 Shell 22 S 1 bf 56 - 56 0.000000000000 0.000000000000 -2.848722839022 + 0.7416600000D-02 0.1000000000D+01 + Atom Na2 Shell 23 P 7 bf 57 - 59 0.000000000000 0.000000000000 -2.848722839022 + 0.2433000000D+03 0.2245300678D-02 + 0.5739000000D+02 0.1741063875D-01 + 0.1810000000D+02 0.7746117816D-01 + 0.6575000000D+01 0.2192470596D+00 + 0.2521000000D+01 0.3787666021D+00 + 0.9607000000D+00 0.3952199963D+00 + 0.3512000000D+00 0.1605649911D+00 + Atom Na2 Shell 24 P 7 bf 60 - 62 0.000000000000 0.000000000000 -2.848722839022 + 0.5739000000D+02 -0.1016218231D-03 + 0.1810000000D+02 -0.4568732466D-03 + 0.6575000000D+01 -0.4473652440D-02 + 0.2521000000D+01 -0.5107454228D-02 + 0.9607000000D+00 -0.3275057616D-01 + 0.3512000000D+00 -0.1846024484D-01 + 0.9827000000D-01 0.1019243986D+01 + Atom Na2 Shell 25 P 1 bf 63 - 65 0.000000000000 0.000000000000 -2.848722839022 + 0.3734000000D-01 0.1000000000D+01 + Atom Na2 Shell 26 P 1 bf 66 - 68 0.000000000000 0.000000000000 -2.848722839022 + 0.1500000000D-01 0.1000000000D+01 + Atom Na2 Shell 27 P 1 bf 69 - 71 0.000000000000 0.000000000000 -2.848722839022 + 0.7416600000D-02 0.1000000000D+01 + Atom Na2 Shell 28 D 1 bf 72 - 76 0.000000000000 0.000000000000 -2.848722839022 + 0.1367000000D+00 0.1000000000D+01 + Atom Na2 Shell 29 D 1 bf 77 - 81 0.000000000000 0.000000000000 -2.848722839022 + 0.6360000000D-01 0.1000000000D+01 + Atom Na2 Shell 30 D 1 bf 82 - 86 0.000000000000 0.000000000000 -2.848722839022 + 0.2413344000D-01 0.1000000000D+01 + Atom Na2 Shell 31 F 1 bf 87 - 93 0.000000000000 0.000000000000 -2.848722839022 + 0.1397000000D+00 0.1000000000D+01 + Atom Na2 Shell 32 F 1 bf 94 - 100 0.000000000000 0.000000000000 -2.848722839022 + 0.7015854000D-01 0.1000000000D+01 + There are 26 symmetry adapted cartesian basis functions of AG symmetry. + There are 5 symmetry adapted cartesian basis functions of B1G symmetry. + There are 14 symmetry adapted cartesian basis functions of B2G symmetry. + There are 14 symmetry adapted cartesian basis functions of B3G symmetry. + There are 5 symmetry adapted cartesian basis functions of AU symmetry. + There are 26 symmetry adapted cartesian basis functions of B1U symmetry. + There are 14 symmetry adapted cartesian basis functions of B2U symmetry. + There are 14 symmetry adapted cartesian basis functions of B3U symmetry. + There are 21 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of B1G symmetry. + There are 12 symmetry adapted basis functions of B2G symmetry. + There are 12 symmetry adapted basis functions of B3G symmetry. + There are 5 symmetry adapted basis functions of AU symmetry. + There are 21 symmetry adapted basis functions of B1U symmetry. + There are 12 symmetry adapted basis functions of B2U symmetry. + There are 12 symmetry adapted basis functions of B3U symmetry. + 100 basis functions, 246 primitive gaussians, 118 cartesian basis functions + 11 alpha electrons 11 beta electrons + nuclear repulsion energy 21.2375873045 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 08:46:12 2019, MaxMem= 13421772800 cpu: 1.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 100 RedAO= T EigKep= 8.37D-05 NBF= 21 5 12 12 5 21 12 12 + NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 21 5 12 12 5 21 12 12 + Leave Link 302 at Fri Apr 5 08:46:12 2019, MaxMem= 13421772800 cpu: 4.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 08:46:12 2019, MaxMem= 13421772800 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 7.42D-03 ExpMax= 4.23D+05 ExpMxC= 1.33D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -323.320188985719 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) (SGU) (SGG) + Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (SGU) + (PIU) (PIU) (DLTG) (DLTG) (SGG) (PIG) (PIG) (SGU) + (SGU) (PIU) (PIU) (SGG) (DLTU) (DLTU) (PIU) (PIU) + (SGG) (SGU) (PIG) (PIG) (PIG) (PIG) (SGG) (SGU) + (DLTG) (DLTG) (SGU) (PIU) (PIU) (DLTU) (DLTU) + (PHIU) (PHIU) (SGG) (DLTG) (DLTG) (PIG) (PIG) + (PIU) (PIU) (SGG) (PIG) (PIG) (PHIG) (PHIG) (SGU) + (SGU) (PIU) (PIU) (DLTU) (DLTU) (SGG) (SGU) (PIG) + (PIG) (PIU) (PIU) (DLTG) (DLTG) (SGG) (DLTU) (DLTU) + (PIG) (PIG) (DLTG) (DLTG) (PHIU) (PHIU) (SGU) + (PHIG) (PHIG) (PIU) (PIU) (SGG) (DLTU) (DLTU) + (PIG) (PIG) (SGU) (SGG) (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Fri Apr 5 08:46:12 2019, MaxMem= 13421772800 cpu: 4.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=14868812. + IVT= 64350 IEndB= 64350 NGot= 13421772800 MDV= 13418419357 + LenX= 13418419357 LenY= 13418404992 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -323.686312462631 + DIIS: error= 5.34D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -323.686312462631 IErMin= 1 ErrMin= 5.34D-02 + ErrMax= 5.34D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.88D-02 BMatP= 6.88D-02 + IDIUse=3 WtCom= 4.66D-01 WtEn= 5.34D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.183 Goal= None Shift= 0.000 + GapD= 0.183 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=4.56D-03 MaxDP=8.05D-02 OVMax= 6.98D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -323.699855623873 Delta-E= -0.013543161242 Rises=F Damp=T + DIIS: error= 2.64D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -323.699855623873 IErMin= 2 ErrMin= 2.64D-02 + ErrMax= 2.64D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-02 BMatP= 6.88D-02 + IDIUse=3 WtCom= 7.36D-01 WtEn= 2.64D-01 + Coeff-Com: -0.984D+00 0.198D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.724D+00 0.172D+01 + Gap= 0.166 Goal= None Shift= 0.000 + RMSDP=2.23D-03 MaxDP=4.70D-02 DE=-1.35D-02 OVMax= 2.36D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -323.714452950698 Delta-E= -0.014597326825 Rises=F Damp=F + DIIS: error= 8.81D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -323.714452950698 IErMin= 3 ErrMin= 8.81D-04 + ErrMax= 8.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-05 BMatP= 1.70D-02 + IDIUse=3 WtCom= 9.91D-01 WtEn= 8.81D-03 + Coeff-Com: 0.319D+00-0.648D+00 0.133D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.316D+00-0.643D+00 0.133D+01 + Gap= 0.168 Goal= None Shift= 0.000 + RMSDP=3.52D-04 MaxDP=1.28D-02 DE=-1.46D-02 OVMax= 1.47D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -323.714574051770 Delta-E= -0.000121101072 Rises=F Damp=F + DIIS: error= 1.63D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -323.714574051770 IErMin= 4 ErrMin= 1.63D-04 + ErrMax= 1.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-07 BMatP= 1.76D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.63D-03 + Coeff-Com: -0.822D-01 0.168D+00-0.450D+00 0.136D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.821D-01 0.168D+00-0.449D+00 0.136D+01 + Gap= 0.168 Goal= None Shift= 0.000 + RMSDP=9.08D-05 MaxDP=3.56D-03 DE=-1.21D-04 OVMax= 4.02D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -323.714580490976 Delta-E= -0.000006439206 Rises=F Damp=F + DIIS: error= 2.56D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -323.714580490976 IErMin= 5 ErrMin= 2.56D-05 + ErrMax= 2.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-08 BMatP= 7.19D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.110D-01-0.225D-01 0.652D-01-0.265D+00 0.121D+01 + Coeff: 0.110D-01-0.225D-01 0.652D-01-0.265D+00 0.121D+01 + Gap= 0.168 Goal= None Shift= 0.000 + RMSDP=9.86D-06 MaxDP=2.97D-04 DE=-6.44D-06 OVMax= 6.10D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -323.714580646489 Delta-E= -0.000000155513 Rises=F Damp=F + DIIS: error= 7.49D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -323.714580646489 IErMin= 6 ErrMin= 7.49D-06 + ErrMax= 7.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.19D-10 BMatP= 1.19D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.270D-02 0.552D-02-0.185D-01 0.922D-01-0.620D+00 0.154D+01 + Coeff: -0.270D-02 0.552D-02-0.185D-01 0.922D-01-0.620D+00 0.154D+01 + Gap= 0.168 Goal= None Shift= 0.000 + RMSDP=2.44D-06 MaxDP=3.79D-05 DE=-1.56D-07 OVMax= 2.02D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -323.714580657907 Delta-E= -0.000000011418 Rises=F Damp=F + DIIS: error= 8.90D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -323.714580657907 IErMin= 7 ErrMin= 8.90D-07 + ErrMax= 8.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.47D-12 BMatP= 9.19D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.557D-03-0.114D-02 0.380D-02-0.207D-01 0.154D+00-0.432D+00 + Coeff-Com: 0.130D+01 + Coeff: 0.557D-03-0.114D-02 0.380D-02-0.207D-01 0.154D+00-0.432D+00 + Coeff: 0.130D+01 + Gap= 0.168 Goal= None Shift= 0.000 + RMSDP=3.23D-07 MaxDP=6.31D-06 DE=-1.14D-08 OVMax= 1.55D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -323.714580657991 Delta-E= -0.000000000084 Rises=F Damp=F + DIIS: error= 1.28D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -323.714580657991 IErMin= 8 ErrMin= 1.28D-07 + ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-13 BMatP= 8.47D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.160D-03 0.326D-03-0.107D-02 0.584D-02-0.421D-01 0.119D+00 + Coeff-Com: -0.455D+00 0.137D+01 + Coeff: -0.160D-03 0.326D-03-0.107D-02 0.584D-02-0.421D-01 0.119D+00 + Coeff: -0.455D+00 0.137D+01 + Gap= 0.168 Goal= None Shift= 0.000 + RMSDP=5.95D-08 MaxDP=1.36D-06 DE=-8.37D-11 OVMax= 3.47D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -323.714580657996 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 1.69D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -323.714580657996 IErMin= 9 ErrMin= 1.69D-08 + ErrMax= 1.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-15 BMatP= 2.57D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.135D-04-0.274D-04 0.820D-04-0.448D-03 0.312D-02-0.932D-02 + Coeff-Com: 0.475D-01-0.288D+00 0.125D+01 + Coeff: 0.135D-04-0.274D-04 0.820D-04-0.448D-03 0.312D-02-0.932D-02 + Coeff: 0.475D-01-0.288D+00 0.125D+01 + Gap= 0.168 Goal= None Shift= 0.000 + RMSDP=9.26D-09 MaxDP=2.33D-07 DE=-4.77D-12 OVMax= 5.06D-07 + + SCF Done: E(ROHF) = -323.714580658 A.U. after 9 cycles + NFock= 9 Conv=0.93D-08 -V/T= 1.9999 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 3.237503954097D+02 PE=-8.222620388422D+02 EE= 1.535594754701D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 08:46:13 2019, MaxMem= 13421772800 cpu: 22.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 7.42D-03 ExpMax= 4.23D+05 ExpMxC= 1.33D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 2.39D-04 + Largest core mixing into a valence orbital is 7.70D-05 + Largest valence mixing into a core orbital is 2.39D-04 + Largest core mixing into a valence orbital is 7.70D-05 + Range of M.O.s used for correlation: 11 100 + NBasis= 100 NAE= 11 NBE= 11 NFC= 10 NFV= 0 + NROrb= 90 NOA= 1 NOB= 1 NVA= 89 NVB= 89 + + **** Warning!!: The largest alpha MO coefficient is 0.64079182D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.64079182D+02 + + Singles contribution to E2= -0.8302673374D-16 + Leave Link 801 at Fri Apr 5 08:46:14 2019, MaxMem= 13421772800 cpu: 11.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 1 LenV= 13421292885 + LASXX= 46404 LTotXX= 46404 LenRXX= 94974 + LTotAB= 48570 MaxLAS= 345510 LenRXY= 0 + NonZer= 141378 LenScr= 720896 LnRSAI= 345510 + LnScr1= 917504 LExtra= 0 Total= 2078884 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 1 LenV= 13421292885 + LASXX= 46404 LTotXX= 46404 LenRXX= 93792 + LTotAB= 47388 MaxLAS= 345510 LenRXY= 0 + NonZer= 140196 LenScr= 720896 LnRSAI= 345510 + LnScr1= 917504 LExtra= 0 Total= 2077702 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 1. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + alpha-beta T2 = 0.3384845179D-01 E2= -0.1937288524D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1016783385D+01 + E2 = -0.1937288524D-01 EUMP2 = -0.32373395354324D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.32371458066D+03 E(PMP2)= -0.32373395354D+03 + Leave Link 804 at Fri Apr 5 08:46:14 2019, MaxMem= 13421772800 cpu: 16.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 10 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=14711009. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + MP4(R+Q)= 0.48560650D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 7.4132545D-03 conv= 1.00D-05. + RLE energy= -0.0187386122 + E3= -0.42003228D-02 EROMP3= -0.32373815387D+03 + E4(SDQ)= -0.20258759D-02 ROMP4(SDQ)= -0.32374017974D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.18717143E-01 E(Corr)= -323.73329780 + NORM(A)= 0.10155662D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.8583254D-02 conv= 1.00D-05. + RLE energy= -0.0189999042 + DE(Corr)= -0.22778696E-01 E(CORR)= -323.73735935 Delta=-4.06D-03 + NORM(A)= 0.10161423D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.6485383D-02 conv= 1.00D-05. + RLE energy= -0.0207328115 + DE(Corr)= -0.22928332E-01 E(CORR)= -323.73750899 Delta=-1.50D-04 + NORM(A)= 0.10203727D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.3435080D-02 conv= 1.00D-05. + RLE energy= 0.0385405462 + DE(Corr)= -0.23820496E-01 E(CORR)= -323.73840115 Delta=-8.92D-04 + NORM(A)= 0.13196154D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 3.8827204D-01 conv= 1.00D-05. + RLE energy= -0.0210793897 + DE(Corr)= 0.15765174E-01 E(CORR)= -323.69881548 Delta= 3.96D-02 + NORM(A)= 0.10215557D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 5.0520676D-02 conv= 1.00D-05. + RLE energy= -0.0291328097 + DE(Corr)= -0.24010976E-01 E(CORR)= -323.73859163 Delta=-3.98D-02 + NORM(A)= 0.10543385D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.6285639D-02 conv= 1.00D-05. + RLE energy= -0.0278204726 + DE(Corr)= -0.28187416E-01 E(CORR)= -323.74276807 Delta=-4.18D-03 + NORM(A)= 0.10474212D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 4.5282310D-03 conv= 1.00D-05. + RLE energy= -0.0274496988 + DE(Corr)= -0.27555710E-01 E(CORR)= -323.74213637 Delta= 6.32D-04 + NORM(A)= 0.10455971D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 1.2020342D-03 conv= 1.00D-05. + RLE energy= -0.0273860747 + DE(Corr)= -0.27382359E-01 E(CORR)= -323.74196302 Delta= 1.73D-04 + NORM(A)= 0.10452760D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 6.0427682D-04 conv= 1.00D-05. + RLE energy= -0.0273190558 + DE(Corr)= -0.27351748E-01 E(CORR)= -323.74193241 Delta= 3.06D-05 + NORM(A)= 0.10449438D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 2 + NAB= 1 NAA= 0 NBB= 0. + Norm of the A-vectors is 2.2769211D-05 conv= 1.00D-05. + RLE energy= -0.0273190510 + DE(Corr)= -0.27319189E-01 E(CORR)= -323.74189985 Delta= 3.26D-05 + NORM(A)= 0.10449436D+01 + Iteration Nr. 12 + ********************** + 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-0.00001 -0.00001 -0.00001 0.00000 + 84 14D-1 -0.00001 -0.00001 -0.00001 0.00000 + 85 14D+2 0.00000 0.00000 0.00000 0.00000 + 86 14D-2 0.00000 0.00000 0.00000 0.00000 + 87 15F 0 0.00044 0.00022 0.00022 0.00000 + 88 15F+1 0.00009 0.00005 0.00005 0.00000 + 89 15F-1 0.00009 0.00005 0.00005 0.00000 + 90 15F+2 0.00000 0.00000 0.00000 0.00000 + 91 15F-2 0.00000 0.00000 0.00000 0.00000 + 92 15F+3 0.00000 0.00000 0.00000 0.00000 + 93 15F-3 0.00000 0.00000 0.00000 0.00000 + 94 16F 0 -0.00012 -0.00006 -0.00006 0.00000 + 95 16F+1 0.00008 0.00004 0.00004 0.00000 + 96 16F-1 0.00008 0.00004 0.00004 0.00000 + 97 16F+2 0.00000 0.00000 0.00000 0.00000 + 98 16F-2 0.00000 0.00000 0.00000 0.00000 + 99 16F+3 0.00000 0.00000 0.00000 0.00000 + 100 16F-3 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Na 10.610107 0.389893 + 2 Na 0.389893 10.610107 + Atomic-Atomic Spin Densities. + 1 2 + 1 Na 0.000000 0.000000 + 2 Na 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Na 0.000000 0.000000 + 2 Na 0.000000 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Na 0.000000 0.000000 + 2 Na 0.000000 0.000000 + Electronic spatial extent (au): = 222.9464 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -24.9264 YY= -24.9264 ZZ= -9.8822 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -5.0147 YY= -5.0147 ZZ= 10.0295 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -125.2517 YYYY= -125.2517 ZZZZ= -255.8255 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -41.7506 XXZZ= -70.4064 YYZZ= -70.4064 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.123758730448D+01 E-N=-8.222620393722D+02 KE= 3.237503954097D+02 + Symmetry AG KE= 1.385659409942D+02 + Symmetry B1G KE= 1.338874153752D-35 + Symmetry B2G KE= 1.178917506269D+01 + Symmetry B3G KE= 1.178917506269D+01 + Symmetry AU KE= 2.661995745557D-34 + Symmetry B1U KE= 1.380525846241D+02 + Symmetry B2U KE= 1.177675983300D+01 + Symmetry B3U KE= 1.177675983300D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGU)--O -40.464352 56.275072 + 2 (SGG)--O -40.464351 56.275068 + 3 (SGG)--O -2.784516 6.841544 + 4 (SGU)--O -2.784366 6.843738 + 5 (SGG)--O -1.506779 5.874251 + 6 (PIU)--O -1.505204 5.888380 + 7 (PIU)--O -1.505204 5.888380 + 8 (PIG)--O -1.504867 5.894588 + 9 (PIG)--O -1.504867 5.894588 + 10 (SGU)--O -1.504546 5.907482 + 11 (SGG)--O -0.167294 0.292107 + 12 (SGU)--V 0.000881 0.086036 + 13 (SGG)--V 0.011370 0.022933 + 14 (PIU)--V 0.012492 0.022337 + 15 (PIU)--V 0.012492 0.022337 + 16 (SGU)--V 0.019564 0.068706 + 17 (PIG)--V 0.020031 0.021303 + 18 (PIG)--V 0.020031 0.021303 + 19 (SGG)--V 0.028257 0.036032 + 20 (SGU)--V 0.033270 0.036883 + 21 (PIU)--V 0.037331 0.080950 + 22 (PIU)--V 0.037331 0.080950 + 23 (SGG)--V 0.045941 0.086426 + 24 (PIG)--V 0.056570 0.069305 + 25 (PIG)--V 0.056570 0.069305 + 26 (SGU)--V 0.068783 0.153773 + 27 (DLTG)--V 0.072156 0.073069 + 28 (DLTG)--V 0.072156 0.073069 + 29 (PIU)--V 0.089716 0.104516 + 30 (PIU)--V 0.089716 0.104516 + 31 (SGG)--V 0.093079 0.127876 + 32 (DLTU)--V 0.093254 0.095359 + 33 (DLTU)--V 0.093254 0.095359 + 34 (SGU)--V 0.097791 0.107361 + 35 (PIG)--V 0.109429 0.132013 + 36 (PIG)--V 0.109429 0.132013 + 37 (PIU)--V 0.111816 0.178430 + 38 (PIU)--V 0.111816 0.178430 + 39 (SGG)--V 0.114057 0.239625 + 40 (PIG)--V 0.148110 0.201002 + 41 (PIG)--V 0.148110 0.201002 + 42 (SGU)--V 0.173723 0.289069 + 43 (SGG)--V 0.185015 0.372273 + 44 (SGU)--V 0.220201 0.350404 + 45 (DLTG)--V 0.224428 0.245344 + 46 (DLTG)--V 0.224428 0.245344 + 47 (PIU)--V 0.234923 0.272915 + 48 (PIU)--V 0.234923 0.272915 + 49 (DLTU)--V 0.260842 0.283525 + 50 (DLTU)--V 0.260842 0.283525 + 51 (PHIU)--V 0.263363 0.266525 + 52 (PHIU)--V 0.263363 0.266525 + 53 (SGG)--V 0.278236 0.390264 + 54 (DLTG)--V 0.297395 0.307775 + 55 (DLTG)--V 0.297395 0.307775 + 56 (PIG)--V 0.300187 0.406979 + 57 (PIG)--V 0.300187 0.406979 + 58 (PHIG)--V 0.312962 0.319616 + 59 (PHIG)--V 0.312962 0.319616 + 60 (PIG)--V 0.314169 0.409939 + 61 (PIG)--V 0.314169 0.409939 + 62 (SGG)--V 0.322847 0.606271 + 63 (PIU)--V 0.327884 0.570121 + 64 (PIU)--V 0.327884 0.570121 + 65 (SGU)--V 0.345855 0.471838 + 66 (DLTU)--V 0.386388 0.397364 + 67 (DLTU)--V 0.386388 0.397364 + 68 (SGU)--V 0.395213 0.671253 + 69 (PIU)--V 0.401628 0.539994 + 70 (PIU)--V 0.401628 0.539994 + 71 (SGG)--V 0.410485 0.520814 + 72 (PIG)--V 0.525294 0.823495 + 73 (PIG)--V 0.525294 0.823495 + 74 (SGU)--V 0.546996 1.002362 + 75 (PIU)--V 0.571012 0.668107 + 76 (PIU)--V 0.571012 0.668107 + 77 (DLTG)--V 0.578017 0.677762 + 78 (DLTG)--V 0.578017 0.677762 + 79 (SGG)--V 0.594682 0.743080 + 80 (DLTU)--V 0.608724 0.715978 + 81 (DLTU)--V 0.608724 0.715978 + 82 (PIG)--V 0.653048 0.765453 + 83 (PIG)--V 0.653048 0.765453 + 84 (DLTG)--V 0.720242 0.784006 + 85 (DLTG)--V 0.720242 0.784006 + 86 (PHIU)--V 0.733807 0.790338 + 87 (PHIU)--V 0.733807 0.790338 + 88 (SGU)--V 0.745301 0.904882 + 89 (PHIG)--V 0.781497 0.841656 + 90 (PHIG)--V 0.781497 0.841656 + 91 (PIU)--V 0.797410 0.874341 + 92 (PIU)--V 0.797410 0.874341 + 93 (SGG)--V 0.817505 0.941547 + 94 (DLTU)--V 0.872015 0.941794 + 95 (DLTU)--V 0.872015 0.941794 + 96 (PIG)--V 0.993251 1.107835 + 97 (PIG)--V 0.993251 1.107835 + 98 (SGU)--V 1.066029 1.781967 + 99 (SGG)--V 1.912979 6.124332 + 100 (SGU)--V 2.392571 6.223995 + Total kinetic energy from orbitals= 3.237503954097D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Na(23) 0.00000 0.00000 0.00000 0.00000 + 2 Na(23) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Na(23) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 Na(23) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 08:46:20 2019, MaxMem= 13421772800 cpu: 6.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\Na2\LOOS\05-Apr-2019\ + 0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\Na\Na,1,3.014958 + 4\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-323.7145807\MP2=-323.73395 + 35\MP3=-323.7381539\PUHF=-323.7145807\PMP2-0=-323.7339535\MP4SDQ=-323. + 7401797\CCSD=-323.7418999\CCSD(T)=-323.7418999\RMSD=9.257e-09\PG=D*H [ + C*(Na1.Na1)]\\@ + + + Spring appears, and we are once more children. + -- Anonymous + Job cpu time: 0 days 0 hours 3 minutes 19.6 seconds. + File lengths (MBytes): RWF= 59 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 08:46:20 2019. diff --git a/G09/Large_core/Molecules/avtz/NaCl.out b/G09/Large_core/Molecules/avtz/NaCl.out new file mode 100644 index 0000000..0d332ab --- /dev/null +++ b/G09/Large_core/Molecules/avtz/NaCl.out @@ -0,0 +1,6303 @@ + Entering Gaussian System, Link 0=g09 + Input=NaCl.inp + Output=NaCl.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-132305.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 132306. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 08:46:20 2019, MaxMem= 13421772800 cpu: 2.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Na + Cl 1 NaCl + Variables: + NaCl 2.36076 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 23 35 + AtmWgt= 22.9897697 34.9688527 + NucSpn= 3 3 + AtZEff= 0.0000000 0.0000000 + NQMom= 10.4000000 -8.1650000 + NMagM= 2.2175200 0.8218740 + AtZNuc= 11.0000000 17.0000000 + Leave Link 101 at Fri Apr 5 08:46:20 2019, MaxMem= 13421772800 cpu: 1.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 11 0 0.000000 0.000000 0.000000 + 2 17 0 0.000000 0.000000 2.360764 + --------------------------------------------------------------------- + Stoichiometry ClNa + Framework group C*V[C*(NaCl)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 11 0 0.000000 0.000000 -1.433321 + 2 17 0 0.000000 0.000000 0.927443 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 6.5375350 6.5375350 + Leave Link 202 at Fri Apr 5 08:46:20 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 26 primitive shells out of 133 were deleted. + AO basis set (Overlap normalization): + Atom Na1 Shell 1 S 12 bf 1 - 1 0.000000000000 0.000000000000 -2.708584379981 + 0.4230000000D+06 0.1806633663D-04 + 0.6334000000D+05 0.1404653610D-03 + 0.1441000000D+05 0.7386234306D-03 + 0.4077000000D+04 0.3112606613D-02 + 0.1328000000D+04 0.1121093439D-01 + 0.4786000000D+03 0.3529193050D-01 + 0.1862000000D+03 0.9601527433D-01 + 0.7692000000D+02 0.2137976842D+00 + 0.3332000000D+02 0.3488089869D+00 + 0.1500000000D+02 0.3247361511D+00 + 0.6869000000D+01 0.1126787738D+00 + 0.2683000000D+01 0.6708051710D-02 + Atom Na1 Shell 2 S 10 bf 2 - 2 0.000000000000 0.000000000000 -2.708584379981 + 0.1441000000D+05 0.1412362109D-05 + 0.1328000000D+04 -0.1329351083D-05 + 0.4786000000D+03 -0.2421566066D-03 + 0.1862000000D+03 -0.1498404072D-02 + 0.7692000000D+02 -0.9903755099D-02 + 0.3332000000D+02 -0.3757682336D-01 + 0.1500000000D+02 -0.1008063813D+00 + 0.6869000000D+01 -0.1978746630D-01 + 0.2683000000D+01 0.4137681560D+00 + 0.1109000000D+01 0.6841266772D+00 + Atom Na1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 -2.708584379981 + 0.1328000000D+04 0.3268366361D-05 + 0.4786000000D+03 -0.8866438771D-05 + 0.7692000000D+02 -0.2997176206D-03 + 0.3332000000D+02 -0.5982616368D-03 + 0.1500000000D+02 -0.2569340336D-02 + 0.6869000000D+01 0.9374788683D-03 + 0.2683000000D+01 -0.1634511811D-02 + 0.1109000000D+01 -0.2472541237D-01 + 0.6015000000D-01 0.1007247249D+01 + Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -2.708584379981 + 0.4540000000D+00 0.1000000000D+01 + Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 -2.708584379981 + 0.2382000000D-01 0.1000000000D+01 + Atom Na1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 -2.708584379981 + 0.7416600000D-02 0.1000000000D+01 + Atom Na1 Shell 7 P 7 bf 7 - 9 0.000000000000 0.000000000000 -2.708584379981 + 0.2433000000D+03 0.2245300678D-02 + 0.5739000000D+02 0.1741063875D-01 + 0.1810000000D+02 0.7746117816D-01 + 0.6575000000D+01 0.2192470596D+00 + 0.2521000000D+01 0.3787666021D+00 + 0.9607000000D+00 0.3952199963D+00 + 0.3512000000D+00 0.1605649911D+00 + Atom Na1 Shell 8 P 7 bf 10 - 12 0.000000000000 0.000000000000 -2.708584379981 + 0.5739000000D+02 -0.1016218231D-03 + 0.1810000000D+02 -0.4568732466D-03 + 0.6575000000D+01 -0.4473652440D-02 + 0.2521000000D+01 -0.5107454228D-02 + 0.9607000000D+00 -0.3275057616D-01 + 0.3512000000D+00 -0.1846024484D-01 + 0.9827000000D-01 0.1019243986D+01 + Atom Na1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 -2.708584379981 + 0.3734000000D-01 0.1000000000D+01 + Atom Na1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 -2.708584379981 + 0.1500000000D-01 0.1000000000D+01 + Atom Na1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 -2.708584379981 + 0.7416600000D-02 0.1000000000D+01 + Atom Na1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 -2.708584379981 + 0.1367000000D+00 0.1000000000D+01 + Atom Na1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 -2.708584379981 + 0.6360000000D-01 0.1000000000D+01 + Atom Na1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 -2.708584379981 + 0.2413344000D-01 0.1000000000D+01 + Atom Na1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 -2.708584379981 + 0.1397000000D+00 0.1000000000D+01 + Atom Na1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 -2.708584379981 + 0.7015854000D-01 0.1000000000D+01 + Atom Cl2 Shell 17 S 11 bf 51 - 51 0.000000000000 0.000000000000 1.752613422340 + 0.4561000000D+06 0.4932294768D-04 + 0.6833000000D+05 0.3832079673D-03 + 0.1555000000D+05 0.2009478156D-02 + 0.4405000000D+04 0.8389501239D-02 + 0.1439000000D+04 0.2948439505D-01 + 0.5204000000D+03 0.8787599479D-01 + 0.2031000000D+03 0.2115897588D+00 + 0.8396000000D+02 0.3656115543D+00 + 0.3620000000D+02 0.3412463497D+00 + 0.1583000000D+02 0.1021625703D+00 + 0.6334000000D+01 0.2142499488D-02 + Atom Cl2 Shell 18 S 9 bf 52 - 52 0.000000000000 0.000000000000 1.752613422340 + 0.4405000000D+04 -0.2217479249D-05 + 0.1439000000D+04 -0.1711897081D-03 + 0.5204000000D+03 -0.1279228461D-02 + 0.2031000000D+03 -0.9329562653D-02 + 0.8396000000D+02 -0.3989100624D-01 + 0.3620000000D+02 -0.1055360847D+00 + 0.1583000000D+02 0.9362024461D-02 + 0.6334000000D+01 0.5105111402D+00 + 0.2694000000D+01 0.5731507365D+00 + Atom Cl2 Shell 19 S 8 bf 53 - 53 0.000000000000 0.000000000000 1.752613422340 + 0.1439000000D+04 0.4039492452D-05 + 0.2031000000D+03 0.2124817652D-03 + 0.8396000000D+02 0.8594844525D-03 + 0.3620000000D+02 0.4632481592D-02 + 0.1583000000D+02 0.4473434898D-03 + 0.6334000000D+01 -0.7384382448D-01 + 0.2694000000D+01 -0.3622719942D+00 + 0.4313000000D+00 0.1166203372D+01 + Atom Cl2 Shell 20 S 1 bf 54 - 54 0.000000000000 0.000000000000 1.752613422340 + 0.9768000000D+00 0.1000000000D+01 + Atom Cl2 Shell 21 S 1 bf 55 - 55 0.000000000000 0.000000000000 1.752613422340 + 0.1625000000D+00 0.1000000000D+01 + Atom Cl2 Shell 22 S 1 bf 56 - 56 0.000000000000 0.000000000000 1.752613422340 + 0.5910000000D-01 0.1000000000D+01 + Atom Cl2 Shell 23 P 6 bf 57 - 59 0.000000000000 0.000000000000 1.752613422340 + 0.6633000000D+03 0.2472064025D-02 + 0.1568000000D+03 0.1975502338D-01 + 0.4998000000D+02 0.9099173548D-01 + 0.1842000000D+02 0.2631878341D+00 + 0.7240000000D+01 0.4490780732D+00 + 0.2922000000D+01 0.3601830723D+00 + Atom Cl2 Shell 24 P 6 bf 60 - 62 0.000000000000 0.000000000000 1.752613422340 + 0.1568000000D+03 0.3034278089D-04 + 0.4998000000D+02 -0.1224758259D-02 + 0.1842000000D+02 -0.6014297716D-02 + 0.7240000000D+01 -0.2764013227D-01 + 0.2922000000D+01 0.4351056122D-03 + 0.3818000000D+00 0.1003072725D+01 + Atom Cl2 Shell 25 P 1 bf 63 - 65 0.000000000000 0.000000000000 1.752613422340 + 0.1022000000D+01 0.1000000000D+01 + Atom Cl2 Shell 26 P 1 bf 66 - 68 0.000000000000 0.000000000000 1.752613422340 + 0.1301000000D+00 0.1000000000D+01 + Atom Cl2 Shell 27 P 1 bf 69 - 71 0.000000000000 0.000000000000 1.752613422340 + 0.4190000000D-01 0.1000000000D+01 + Atom Cl2 Shell 28 D 1 bf 72 - 76 0.000000000000 0.000000000000 1.752613422340 + 0.1046000000D+01 0.1000000000D+01 + Atom Cl2 Shell 29 D 1 bf 77 - 81 0.000000000000 0.000000000000 1.752613422340 + 0.3440000000D+00 0.1000000000D+01 + Atom Cl2 Shell 30 D 1 bf 82 - 86 0.000000000000 0.000000000000 1.752613422340 + 0.1350000000D+00 0.1000000000D+01 + Atom Cl2 Shell 31 F 1 bf 87 - 93 0.000000000000 0.000000000000 1.752613422340 + 0.7060000000D+00 0.1000000000D+01 + Atom Cl2 Shell 32 F 1 bf 94 - 100 0.000000000000 0.000000000000 1.752613422340 + 0.3120000000D+00 0.1000000000D+01 + There are 52 symmetry adapted cartesian basis functions of A1 symmetry. + There are 10 symmetry adapted cartesian basis functions of A2 symmetry. + There are 28 symmetry adapted cartesian basis functions of B1 symmetry. + There are 28 symmetry adapted cartesian basis functions of B2 symmetry. + There are 42 symmetry adapted basis functions of A1 symmetry. + There are 10 symmetry adapted basis functions of A2 symmetry. + There are 24 symmetry adapted basis functions of B1 symmetry. + There are 24 symmetry adapted basis functions of B2 symmetry. + 100 basis functions, 237 primitive gaussians, 118 cartesian basis functions + 14 alpha electrons 14 beta electrons + nuclear repulsion energy 41.9169936609 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 08:46:20 2019, MaxMem= 13421772800 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 100 RedAO= T EigKep= 7.42D-04 NBF= 42 10 24 24 + NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 42 10 24 24 + Leave Link 302 at Fri Apr 5 08:46:21 2019, MaxMem= 13421772800 cpu: 4.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 08:46:21 2019, MaxMem= 13421772800 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 7.42D-03 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -620.825546689165 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (SG) (SG) (PI) (PI) + Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) + (PI) (PI) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) + (SG) (PHI) (PHI) (SG) (PI) (PI) (SG) (PI) (PI) + (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) + (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI) + (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) + (PHI) (PHI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) + (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) + (PHI) (PHI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) + The electronic state of the initial guess is 1-SG. + Leave Link 401 at Fri Apr 5 08:46:21 2019, MaxMem= 13421772800 cpu: 4.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=16101300. + IVT= 64106 IEndB= 64106 NGot= 13421772800 MDV= 13415155657 + LenX= 13415155657 LenY= 13415141292 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -621.401380888453 + DIIS: error= 5.82D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -621.401380888453 IErMin= 1 ErrMin= 5.82D-02 + ErrMax= 5.82D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-01 BMatP= 1.72D-01 + IDIUse=3 WtCom= 4.18D-01 WtEn= 5.82D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.294 Goal= None Shift= 0.000 + GapD= 0.294 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=3.59D-03 MaxDP=7.68D-02 OVMax= 7.18D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -621.429039202433 Delta-E= -0.027658313979 Rises=F Damp=T + DIIS: error= 3.03D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -621.429039202433 IErMin= 2 ErrMin= 3.03D-02 + ErrMax= 3.03D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-02 BMatP= 1.72D-01 + IDIUse=3 WtCom= 6.97D-01 WtEn= 3.03D-01 + Coeff-Com: -0.947D+00 0.195D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.659D+00 0.166D+01 + Gap= 0.340 Goal= None Shift= 0.000 + RMSDP=2.09D-03 MaxDP=5.88D-02 DE=-2.77D-02 OVMax= 2.27D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -621.454588697729 Delta-E= -0.025549495296 Rises=F Damp=F + DIIS: error= 1.32D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -621.454588697729 IErMin= 3 ErrMin= 1.32D-03 + ErrMax= 1.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-04 BMatP= 4.32D-02 + IDIUse=3 WtCom= 9.87D-01 WtEn= 1.32D-02 + Coeff-Com: -0.153D+00 0.305D+00 0.848D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.151D+00 0.301D+00 0.850D+00 + Gap= 0.333 Goal= None Shift= 0.000 + RMSDP=2.02D-04 MaxDP=7.34D-03 DE=-2.55D-02 OVMax= 2.62D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -621.454687167441 Delta-E= -0.000098469713 Rises=F Damp=F + DIIS: error= 1.58D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -621.454687167441 IErMin= 4 ErrMin= 1.58D-04 + ErrMax= 1.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-06 BMatP= 1.48D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.58D-03 + Coeff-Com: 0.126D-01-0.274D-01-0.960D-01 0.111D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.125D-01-0.274D-01-0.959D-01 0.111D+01 + Gap= 0.333 Goal= None Shift= 0.000 + RMSDP=2.73D-05 MaxDP=8.08D-04 DE=-9.85D-05 OVMax= 9.28D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -621.454689519438 Delta-E= -0.000002351996 Rises=F Damp=F + DIIS: error= 2.73D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -621.454689519438 IErMin= 5 ErrMin= 2.73D-05 + ErrMax= 2.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.00D-08 BMatP= 1.21D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.675D-03 0.207D-02 0.115D-01-0.301D+00 0.129D+01 + Coeff: -0.675D-03 0.207D-02 0.115D-01-0.301D+00 0.129D+01 + Gap= 0.333 Goal= None Shift= 0.000 + RMSDP=7.71D-06 MaxDP=2.87D-04 DE=-2.35D-06 OVMax= 3.95D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -621.454689755482 Delta-E= -0.000000236045 Rises=F Damp=F + DIIS: error= 1.28D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -621.454689755482 IErMin= 6 ErrMin= 1.28D-05 + ErrMax= 1.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-09 BMatP= 7.00D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.451D-03 0.104D-02 0.465D-02-0.581D-01 0.261D-01 0.103D+01 + Coeff: -0.451D-03 0.104D-02 0.465D-02-0.581D-01 0.261D-01 0.103D+01 + Gap= 0.333 Goal= None Shift= 0.000 + RMSDP=1.31D-06 MaxDP=3.76D-05 DE=-2.36D-07 OVMax= 9.55D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -621.454689767726 Delta-E= -0.000000012244 Rises=F Damp=F + DIIS: error= 2.26D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -621.454689767726 IErMin= 7 ErrMin= 2.26D-06 + ErrMax= 2.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-10 BMatP= 3.47D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.192D-03-0.461D-03-0.173D-02 0.324D-01-0.110D+00-0.121D+00 + Coeff-Com: 0.120D+01 + Coeff: 0.192D-03-0.461D-03-0.173D-02 0.324D-01-0.110D+00-0.121D+00 + Coeff: 0.120D+01 + Gap= 0.333 Goal= None Shift= 0.000 + RMSDP=3.93D-07 MaxDP=1.01D-05 DE=-1.22D-08 OVMax= 2.79D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -621.454689768662 Delta-E= -0.000000000936 Rises=F Damp=F + DIIS: error= 4.89D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -621.454689768662 IErMin= 8 ErrMin= 4.89D-07 + ErrMax= 4.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.80D-12 BMatP= 2.91D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.137D-04 0.379D-04 0.190D-03-0.427D-02 0.210D-01-0.124D-01 + Coeff-Com: -0.236D+00 0.123D+01 + Coeff: -0.137D-04 0.379D-04 0.190D-03-0.427D-02 0.210D-01-0.124D-01 + Coeff: -0.236D+00 0.123D+01 + Gap= 0.333 Goal= None Shift= 0.000 + RMSDP=6.05D-08 MaxDP=1.26D-06 DE=-9.36D-10 OVMax= 3.34D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -621.454689768680 Delta-E= -0.000000000018 Rises=F Damp=F + DIIS: error= 6.46D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -621.454689768680 IErMin= 9 ErrMin= 6.46D-08 + ErrMax= 6.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-13 BMatP= 5.80D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.120D-05-0.509D-05-0.430D-04 0.103D-02-0.582D-02 0.577D-02 + Coeff-Com: 0.732D-01-0.507D+00 0.143D+01 + Coeff: 0.120D-05-0.509D-05-0.430D-04 0.103D-02-0.582D-02 0.577D-02 + Coeff: 0.732D-01-0.507D+00 0.143D+01 + Gap= 0.333 Goal= None Shift= 0.000 + RMSDP=1.18D-08 MaxDP=2.35D-07 DE=-1.80D-11 OVMax= 7.22D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -621.454689768681 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 6.90D-09 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -621.454689768681 IErMin=10 ErrMin= 6.90D-09 + ErrMax= 6.90D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-15 BMatP= 1.86D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.865D-07 0.140D-06 0.550D-05-0.108D-03 0.709D-03-0.108D-02 + Coeff-Com: -0.906D-02 0.752D-01-0.320D+00 0.125D+01 + Coeff: 0.865D-07 0.140D-06 0.550D-05-0.108D-03 0.709D-03-0.108D-02 + Coeff: -0.906D-02 0.752D-01-0.320D+00 0.125D+01 + Gap= 0.333 Goal= None Shift= 0.000 + RMSDP=1.74D-09 MaxDP=3.97D-08 DE=-1.14D-12 OVMax= 9.91D-08 + + SCF Done: E(ROHF) = -621.454689769 A.U. after 10 cycles + NFock= 10 Conv=0.17D-08 -V/T= 1.9999 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 6.214886715873D+02 PE=-1.570658283801D+03 EE= 2.857979287841D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 08:46:22 2019, MaxMem= 13421772800 cpu: 25.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 7.42D-03 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 4.12D-04 + Largest core mixing into a valence orbital is 3.68D-04 + Largest valence mixing into a core orbital is 4.12D-04 + Largest core mixing into a valence orbital is 3.68D-04 + Range of M.O.s used for correlation: 11 100 + NBasis= 100 NAE= 14 NBE= 14 NFC= 10 NFV= 0 + NROrb= 90 NOA= 4 NOB= 4 NVA= 86 NVB= 86 + + **** Warning!!: The largest alpha MO coefficient is 0.13498789D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.13498789D+02 + + Singles contribution to E2= -0.2233212612D-15 + Leave Link 801 at Fri Apr 5 08:46:23 2019, MaxMem= 13421772800 cpu: 15.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 4 LenV= 13421298615 + LASXX= 356973 LTotXX= 356973 LenRXX= 356973 + LTotAB= 372389 MaxLAS= 2527560 LenRXY= 2527560 + NonZer= 2635200 LenScr= 4587520 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 7472053 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 4 LenV= 13421298615 + LASXX= 356973 LTotXX= 356973 LenRXX= 2527560 + LTotAB= 339707 MaxLAS= 2527560 LenRXY= 339707 + NonZer= 2635200 LenScr= 4587520 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 7454787 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1061952619D-01 E2= -0.2574977393D-01 + alpha-beta T2 = 0.5766541722D-01 E2= -0.1550791791D+00 + beta-beta T2 = 0.1061952619D-01 E2= -0.2574977393D-01 + ANorm= 0.1038703263D+01 + E2 = -0.2065787269D+00 EUMP2 = -0.62166126849560D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.62145468977D+03 E(PMP2)= -0.62166126850D+03 + Leave Link 804 at Fri Apr 5 08:46:26 2019, MaxMem= 13421772800 cpu: 66.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 10 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=16038700. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + MP4(R+Q)= 0.23038038D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 4.8590774D-02 conv= 1.00D-05. + RLE energy= -0.2008645936 + E3= -0.17161351D-01 EROMP3= -0.62167842985D+03 + E4(SDQ)= 0.15241177D-02 ROMP4(SDQ)= -0.62167690573D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.20070204 E(Corr)= -621.65539181 + NORM(A)= 0.10362067D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.6268914D-01 conv= 1.00D-05. + RLE energy= -0.2141941386 + DE(Corr)= -0.21773959 E(CORR)= -621.67242936 Delta=-1.70D-02 + NORM(A)= 0.10410318D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 6.4085691D-02 conv= 1.00D-05. + RLE energy= -0.2153931638 + DE(Corr)= -0.22030029 E(CORR)= -621.67499005 Delta=-2.56D-03 + NORM(A)= 0.10417125D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 5.3514648D-02 conv= 1.00D-05. + RLE energy= -0.2215563509 + DE(Corr)= -0.22049272 E(CORR)= -621.67518249 Delta=-1.92D-04 + NORM(A)= 0.10445005D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 6.2675535D-03 conv= 1.00D-05. + RLE energy= -0.2210444783 + DE(Corr)= -0.22175525 E(CORR)= -621.67644501 Delta=-1.26D-03 + NORM(A)= 0.10443336D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 6.2717350D-03 conv= 1.00D-05. + RLE energy= -0.2218123846 + DE(Corr)= -0.22166118 E(CORR)= -621.67635095 Delta= 9.41D-05 + NORM(A)= 0.10447151D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 8.0144095D-04 conv= 1.00D-05. + RLE energy= -0.2218096315 + DE(Corr)= -0.22180958 E(CORR)= -621.67649935 Delta=-1.48D-04 + NORM(A)= 0.10447211D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 3.3963931D-04 conv= 1.00D-05. + RLE energy= -0.2218087903 + DE(Corr)= -0.22180945 E(CORR)= -621.67649922 Delta= 1.36D-07 + NORM(A)= 0.10447227D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.2295045D-04 conv= 1.00D-05. + RLE energy= -0.2218095047 + DE(Corr)= -0.22180943 E(CORR)= -621.67649920 Delta= 2.15D-08 + NORM(A)= 0.10447228D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 5.6728362D-05 conv= 1.00D-05. + RLE energy= -0.2218093706 + DE(Corr)= -0.22180939 E(CORR)= -621.67649916 Delta= 3.70D-08 + NORM(A)= 0.10447229D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.9213837D-05 conv= 1.00D-05. + RLE energy= -0.2218094620 + DE(Corr)= -0.22180946 E(CORR)= -621.67649923 Delta=-6.69D-08 + NORM(A)= 0.10447228D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 9.5253163D-06 conv= 1.00D-05. + RLE energy= -0.2218094541 + DE(Corr)= -0.22180945 E(CORR)= -621.67649922 Delta= 7.68D-09 + NORM(A)= 0.10447228D+01 + CI/CC converged in 12 iterations to DelEn= 7.68D-09 Conv= 1.00D-07 ErrA1= 9.53D-06 Conv= 1.00D-05 + Largest amplitude= 2.26D-02 + Time for triples= 6289.86 seconds. + T4(CCSD)= -0.92740583D-02 + T5(CCSD)= 0.51001132D-04 + CCSD(T)= -0.62168572227D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 08:51:16 2019, MaxMem= 13421772800 cpu: 6705.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) + (SG) (SG) (PI) (PI) + Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) + (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (PHI) (PHI) + (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) + (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) + (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (PI) (PI) + (PI) (PI) (SG) (SG) (DLTA) (DLTA) (SG) (PI) (PI) + (PHI) (PHI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) + (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) + (PHI) (PHI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) + The electronic state is 1-SG. + Alpha occ. eigenvalues -- -104.70347 -40.49907 -10.42876 -7.89497 -7.89466 + Alpha occ. eigenvalues -- -7.89466 -2.82117 -1.54400 -1.54400 -1.54381 + Alpha occ. eigenvalues -- -0.94200 -0.36965 -0.35332 -0.35332 + Alpha virt. eigenvalues -- -0.02036 0.01018 0.01018 0.01308 0.02577 + Alpha virt. eigenvalues -- 0.03499 0.03499 0.04811 0.06639 0.06639 + Alpha virt. eigenvalues -- 0.07559 0.07559 0.08020 0.10818 0.10921 + Alpha virt. eigenvalues -- 0.10921 0.16394 0.19048 0.19810 0.19810 + Alpha virt. eigenvalues -- 0.21129 0.21129 0.22887 0.22887 0.24587 + Alpha virt. eigenvalues -- 0.25878 0.25878 0.26583 0.26583 0.29137 + Alpha virt. eigenvalues -- 0.32292 0.32292 0.34375 0.34375 0.35417 + Alpha virt. eigenvalues -- 0.46015 0.49537 0.49537 0.50483 0.50483 + Alpha virt. eigenvalues -- 0.53346 0.55371 0.55371 0.62934 0.62934 + Alpha virt. eigenvalues -- 0.63146 0.71806 0.71806 0.72303 0.72303 + Alpha virt. eigenvalues -- 0.78366 0.78366 0.87493 0.87493 0.87932 + Alpha virt. eigenvalues -- 1.00695 1.08663 1.08663 1.15801 1.17527 + Alpha virt. eigenvalues -- 1.17527 1.28684 1.28684 1.32130 1.38823 + Alpha virt. eigenvalues -- 1.38823 1.60269 1.60269 1.75952 2.17689 + Alpha virt. eigenvalues -- 2.67761 2.67761 2.73343 2.73343 2.76631 + Alpha virt. eigenvalues -- 2.91609 2.91609 3.05700 3.17831 3.17831 + Alpha virt. eigenvalues -- 3.23614 3.23614 3.29478 3.39245 3.39245 + Alpha virt. eigenvalues -- 6.49209 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -104.70347 -40.49907 -10.42876 -7.89497 -7.89466 + 1 1 Na 1S 0.00000 0.99974 -0.00001 0.00003 0.00000 + 2 2S 0.00001 0.00091 -0.00011 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0.00000 0.00000 + 91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 87 88 89 90 + 86 14D-2 0.00000 + 87 15F 0 0.00000 0.00001 + 88 15F+1 0.00000 0.00000 0.00000 + 89 15F-1 0.00000 0.00000 0.00000 0.00000 + 90 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 93 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 94 16F 0 0.00000 -0.00002 0.00000 0.00000 0.00000 + 95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 92 93 94 95 + 91 15F-2 0.00000 + 92 15F+3 0.00000 0.00000 + 93 15F-3 0.00000 0.00000 0.00000 + 94 16F 0 0.00000 0.00000 0.00000 0.00027 + 95 16F+1 0.00000 0.00000 0.00000 0.00000 0.00006 + 96 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 97 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 98 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 99 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 96 97 98 99 100 + 96 16F-1 0.00006 + 97 16F+2 0.00000 0.00000 + 98 16F-2 0.00000 0.00000 0.00000 + 99 16F+3 0.00000 0.00000 0.00000 0.00000 + 100 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 Na 1S 1.99999 0.99999 0.99999 0.00000 + 2 2S 1.57361 0.78681 0.78681 0.00000 + 3 3S 0.11479 0.05740 0.05740 0.00000 + 4 4S 0.41928 0.20964 0.20964 0.00000 + 5 5S -0.00803 -0.00402 -0.00402 0.00000 + 6 6S 0.00061 0.00030 0.00030 0.00000 + 7 7PX 1.99910 0.99955 0.99955 0.00000 + 8 7PY 1.99910 0.99955 0.99955 0.00000 + 9 7PZ 2.00014 1.00007 1.00007 0.00000 + 10 8PX 0.01516 0.00758 0.00758 0.00000 + 11 8PY 0.01516 0.00758 0.00758 0.00000 + 12 8PZ 0.05096 0.02548 0.02548 0.00000 + 13 9PX 0.00243 0.00121 0.00121 0.00000 + 14 9PY 0.00243 0.00121 0.00121 0.00000 + 15 9PZ 0.00382 0.00191 0.00191 0.00000 + 16 10PX -0.00105 -0.00052 -0.00052 0.00000 + 17 10PY -0.00105 -0.00052 -0.00052 0.00000 + 18 10PZ 0.00092 0.00046 0.00046 0.00000 + 19 11PX 0.00010 0.00005 0.00005 0.00000 + 20 11PY 0.00010 0.00005 0.00005 0.00000 + 21 11PZ -0.00042 -0.00021 -0.00021 0.00000 + 22 12D 0 0.02673 0.01336 0.01336 0.00000 + 23 12D+1 0.01573 0.00786 0.00786 0.00000 + 24 12D-1 0.01573 0.00786 0.00786 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00000 + 26 12D-2 0.00000 0.00000 0.00000 0.00000 + 27 13D 0 -0.00048 -0.00024 -0.00024 0.00000 + 28 13D+1 -0.00128 -0.00064 -0.00064 0.00000 + 29 13D-1 -0.00128 -0.00064 -0.00064 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 0.00000 + 31 13D-2 0.00000 0.00000 0.00000 0.00000 + 32 14D 0 0.00017 0.00008 0.00008 0.00000 + 33 14D+1 -0.00010 -0.00005 -0.00005 0.00000 + 34 14D-1 -0.00010 -0.00005 -0.00005 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00000 + 36 14D-2 0.00000 0.00000 0.00000 0.00000 + 37 15F 0 0.00604 0.00302 0.00302 0.00000 + 38 15F+1 0.00763 0.00381 0.00381 0.00000 + 39 15F-1 0.00763 0.00381 0.00381 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00000 + 41 15F-2 0.00000 0.00000 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00000 0.00000 0.00000 0.00000 + 44 16F 0 -0.00018 -0.00009 -0.00009 0.00000 + 45 16F+1 -0.00483 -0.00241 -0.00241 0.00000 + 46 16F-1 -0.00483 -0.00241 -0.00241 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 0.00000 + 48 16F-2 0.00000 0.00000 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00000 0.00000 0.00000 0.00000 + 51 2 Cl 1S 1.99999 0.99999 0.99999 0.00000 + 52 2S 1.90186 0.95093 0.95093 0.00000 + 53 3S 1.11334 0.55667 0.55667 0.00000 + 54 4S 0.18908 0.09454 0.09454 0.00000 + 55 5S 0.73545 0.36773 0.36773 0.00000 + 56 6S 0.02747 0.01374 0.01374 0.00000 + 57 7PX 1.96039 0.98019 0.98019 0.00000 + 58 7PY 1.96039 0.98019 0.98019 0.00000 + 59 7PZ 1.95989 0.97995 0.97995 0.00000 + 60 8PX 0.95635 0.47818 0.47818 0.00000 + 61 8PY 0.95635 0.47818 0.47818 0.00000 + 62 8PZ 0.93857 0.46928 0.46928 0.00000 + 63 9PX 0.36036 0.18018 0.18018 0.00000 + 64 9PY 0.36036 0.18018 0.18018 0.00000 + 65 9PZ 0.35499 0.17749 0.17749 0.00000 + 66 10PX 0.63504 0.31752 0.31752 0.00000 + 67 10PY 0.63504 0.31752 0.31752 0.00000 + 68 10PZ 0.56822 0.28411 0.28411 0.00000 + 69 11PX 0.05200 0.02600 0.02600 0.00000 + 70 11PY 0.05200 0.02600 0.02600 0.00000 + 71 11PZ 0.02229 0.01114 0.01114 0.00000 + 72 12D 0 0.00032 0.00016 0.00016 0.00000 + 73 12D+1 0.00017 0.00008 0.00008 0.00000 + 74 12D-1 0.00017 0.00008 0.00008 0.00000 + 75 12D+2 0.00000 0.00000 0.00000 0.00000 + 76 12D-2 0.00000 0.00000 0.00000 0.00000 + 77 13D 0 0.00149 0.00075 0.00075 0.00000 + 78 13D+1 0.00080 0.00040 0.00040 0.00000 + 79 13D-1 0.00080 0.00040 0.00040 0.00000 + 80 13D+2 0.00000 0.00000 0.00000 0.00000 + 81 13D-2 0.00000 0.00000 0.00000 0.00000 + 82 14D 0 -0.00005 -0.00003 -0.00003 0.00000 + 83 14D+1 0.00180 0.00090 0.00090 0.00000 + 84 14D-1 0.00180 0.00090 0.00090 0.00000 + 85 14D+2 0.00000 0.00000 0.00000 0.00000 + 86 14D-2 0.00000 0.00000 0.00000 0.00000 + 87 15F 0 0.00005 0.00003 0.00003 0.00000 + 88 15F+1 0.00001 0.00000 0.00000 0.00000 + 89 15F-1 0.00001 0.00000 0.00000 0.00000 + 90 15F+2 0.00000 0.00000 0.00000 0.00000 + 91 15F-2 0.00000 0.00000 0.00000 0.00000 + 92 15F+3 0.00000 0.00000 0.00000 0.00000 + 93 15F-3 0.00000 0.00000 0.00000 0.00000 + 94 16F 0 -0.00089 -0.00044 -0.00044 0.00000 + 95 16F+1 0.00020 0.00010 0.00010 0.00000 + 96 16F-1 0.00020 0.00010 0.00010 0.00000 + 97 16F+2 0.00000 0.00000 0.00000 0.00000 + 98 16F-2 0.00000 0.00000 0.00000 0.00000 + 99 16F+3 0.00000 0.00000 0.00000 0.00000 + 100 16F-3 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Na 10.083024 0.170690 + 2 Cl 0.170690 17.575597 + Atomic-Atomic Spin Densities. + 1 2 + 1 Na 0.000000 0.000000 + 2 Cl 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 Na 0.746287 0.000000 + 2 Cl -0.746287 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 Na 0.746287 0.000000 + 2 Cl -0.746287 0.000000 + Electronic spatial extent (au): = 169.6853 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -9.3308 Tot= 9.3308 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -19.2969 YY= -19.2969 ZZ= -10.8583 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -2.8129 YY= -2.8129 ZZ= 5.6258 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -43.3322 XYY= 0.0000 + XXY= 0.0000 XXZ= -9.5248 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -9.5248 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -25.1899 YYYY= -25.1899 ZZZZ= -114.5416 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -8.3966 XXZZ= -26.5168 YYZZ= -26.5168 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 4.191699366092D+01 E-N=-1.570658284049D+03 KE= 6.214886715873D+02 + Symmetry A1 KE= 5.072152878231D+02 + Symmetry A2 KE= 1.475356640460D-51 + Symmetry B1 KE= 5.713669188209D+01 + Symmetry B2 KE= 5.713669188209D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -104.703474 137.134350 + 2 O -40.499072 56.273994 + 3 O -10.428759 21.787828 + 4 O -7.894969 20.642007 + 5 O -7.894660 20.646278 + 6 O -7.894660 20.646278 + 7 O -2.821170 6.833487 + 8 O -1.544001 5.893783 + 9 O -1.544001 5.893783 + 10 O -1.543810 5.886150 + 11 O -0.942005 2.954264 + 12 O -0.369654 2.095564 + 13 O -0.353320 2.028285 + 14 O -0.353320 2.028285 + 15 V -0.020363 0.117900 + 16 V 0.010180 0.026638 + 17 V 0.010180 0.026638 + 18 V 0.013081 0.074683 + 19 V 0.025774 0.033608 + 20 V 0.034990 0.075005 + 21 V 0.034990 0.075005 + 22 V 0.048107 0.112833 + 23 V 0.066389 0.078689 + 24 V 0.066389 0.078689 + 25 V 0.075591 0.098457 + 26 V 0.075591 0.098457 + 27 V 0.080202 0.126490 + 28 V 0.108185 0.171264 + 29 V 0.109208 0.219071 + 30 V 0.109208 0.219071 + 31 V 0.163935 0.451459 + 32 V 0.190484 0.250856 + 33 V 0.198096 0.227482 + 34 V 0.198096 0.227482 + 35 V 0.211287 0.262109 + 36 V 0.211287 0.262109 + 37 V 0.228869 0.354348 + 38 V 0.228869 0.354348 + 39 V 0.245874 0.412827 + 40 V 0.258779 0.284096 + 41 V 0.258779 0.284096 + 42 V 0.265825 0.287849 + 43 V 0.265825 0.287849 + 44 V 0.291368 0.514532 + 45 V 0.322919 0.697400 + 46 V 0.322919 0.697400 + 47 V 0.343749 0.505214 + 48 V 0.343749 0.505214 + 49 V 0.354170 0.600946 + 50 V 0.460151 1.062608 + 51 V 0.495368 0.616240 + 52 V 0.495368 0.616240 + 53 V 0.504826 0.684016 + 54 V 0.504826 0.684016 + 55 V 0.533463 0.814483 + 56 V 0.553707 0.695740 + 57 V 0.553707 0.695740 + 58 V 0.629341 0.877836 + 59 V 0.629341 0.877836 + 60 V 0.631455 1.095740 + 61 V 0.718055 0.810916 + 62 V 0.718055 0.810916 + 63 V 0.723025 0.809570 + 64 V 0.723025 0.809570 + 65 V 0.783660 1.118223 + 66 V 0.783660 1.118223 + 67 V 0.874931 1.535123 + 68 V 0.874931 1.535123 + 69 V 0.879318 1.604178 + 70 V 1.006952 2.035741 + 71 V 1.086634 1.738703 + 72 V 1.086634 1.738703 + 73 V 1.158011 1.807225 + 74 V 1.175272 1.844656 + 75 V 1.175272 1.844656 + 76 V 1.286836 1.318222 + 77 V 1.286836 1.318222 + 78 V 1.321304 2.196601 + 79 V 1.388232 1.451279 + 80 V 1.388232 1.451279 + 81 V 1.602685 1.733381 + 82 V 1.602685 1.733381 + 83 V 1.759523 4.530408 + 84 V 2.176891 5.631841 + 85 V 2.677612 4.390711 + 86 V 2.677612 4.390711 + 87 V 2.733434 4.772985 + 88 V 2.733434 4.772985 + 89 V 2.766310 4.699478 + 90 V 2.916085 8.469619 + 91 V 2.916085 8.469619 + 92 V 3.056998 8.034740 + 93 V 3.178308 3.920889 + 94 V 3.178308 3.920889 + 95 V 3.236145 3.989359 + 96 V 3.236145 3.989359 + 97 V 3.294780 5.110930 + 98 V 3.392453 4.247200 + 99 V 3.392453 4.247200 + 100 V 6.492092 15.843260 + Total kinetic energy from orbitals= 6.214886715873D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Na(23) 0.00000 0.00000 0.00000 0.00000 + 2 Cl(35) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 Na(23) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 08:51:16 2019, MaxMem= 13421772800 cpu: 6.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\Cl1Na1\LOOS\05-Apr-20 + 19\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\Na\Cl,1,2.360 + 7642\\Version=ES64L-G09RevD.01\State=1-SG\HF=-621.4546898\MP2=-621.661 + 2685\MP3=-621.6784298\PUHF=-621.4546898\PMP2-0=-621.6612685\MP4SDQ=-62 + 1.6769057\CCSD=-621.6764992\CCSD(T)=-621.6857223\RMSD=1.736e-09\PG=C*V + [C*(Na1Cl1)]\\@ + + + EDUCATION WITHOUT COMMON SENSE IS A LOAD OF BOOKS ON THE BACK OF AN ASS. + Job cpu time: 0 days 1 hours 53 minutes 58.8 seconds. + File lengths (MBytes): RWF= 160 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 08:51:17 2019. diff --git a/G09/Large_core/Molecules/avtz/O2.out b/G09/Large_core/Molecules/avtz/O2.out new file mode 100644 index 0000000..91ef771 --- /dev/null +++ b/G09/Large_core/Molecules/avtz/O2.out @@ -0,0 +1,5524 @@ + Entering Gaussian System, Link 0=g09 + Input=O2.inp + Output=O2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-132624.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 132625. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 08:51:17 2019, MaxMem= 13421772800 cpu: 1.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + O + O 1 r + Variables: + r 1.20639 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 16 16 + AtmWgt= 15.9949146 15.9949146 + NucSpn= 0 0 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 + AtZNuc= 8.0000000 8.0000000 + Leave Link 101 at Fri Apr 5 08:51:17 2019, MaxMem= 13421772800 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + 2 8 0 0.000000 0.000000 1.206391 + --------------------------------------------------------------------- + Stoichiometry O2(3) + Framework group D*H[C*(O.O)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.603195 + 2 8 0 0.000000 0.000000 -0.603195 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 43.4199499 43.4199499 + Leave Link 202 at Fri Apr 5 08:51:17 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 6 primitive shells out of 60 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.139873997233 + 0.1533000000D+05 0.5198089434D-03 + 0.2299000000D+04 0.4020256215D-02 + 0.5224000000D+03 0.2071282673D-01 + 0.1473000000D+03 0.8101055358D-01 + 0.4755000000D+02 0.2359629851D+00 + 0.1676000000D+02 0.4426534455D+00 + 0.6207000000D+01 0.3570644227D+00 + Atom O1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 1.139873997233 + 0.5224000000D+03 -0.4421150084D-04 + 0.1473000000D+03 -0.1225910413D-02 + 0.4755000000D+02 -0.1055177248D-01 + 0.1676000000D+02 -0.6744526326D-01 + 0.6207000000D+01 -0.1711986073D+00 + 0.6882000000D+00 0.1073298561D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.139873997233 + 0.1752000000D+01 0.1000000000D+01 + Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.139873997233 + 0.2384000000D+00 0.1000000000D+01 + Atom O1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.139873997233 + 0.7376000000D-01 0.1000000000D+01 + Atom O1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 1.139873997233 + 0.3446000000D+02 0.4116348957D-01 + 0.7749000000D+01 0.2577628359D+00 + 0.2280000000D+01 0.8024192744D+00 + Atom O1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 1.139873997233 + 0.7156000000D+00 0.1000000000D+01 + Atom O1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 1.139873997233 + 0.2140000000D+00 0.1000000000D+01 + Atom O1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 1.139873997233 + 0.5974000000D-01 0.1000000000D+01 + Atom O1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 1.139873997233 + 0.2314000000D+01 0.1000000000D+01 + Atom O1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 1.139873997233 + 0.6450000000D+00 0.1000000000D+01 + Atom O1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 1.139873997233 + 0.2140000000D+00 0.1000000000D+01 + Atom O1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 1.139873997233 + 0.1428000000D+01 0.1000000000D+01 + Atom O1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 1.139873997233 + 0.5000000000D+00 0.1000000000D+01 + Atom O2 Shell 15 S 7 bf 47 - 47 0.000000000000 0.000000000000 -1.139873997233 + 0.1533000000D+05 0.5198089434D-03 + 0.2299000000D+04 0.4020256215D-02 + 0.5224000000D+03 0.2071282673D-01 + 0.1473000000D+03 0.8101055358D-01 + 0.4755000000D+02 0.2359629851D+00 + 0.1676000000D+02 0.4426534455D+00 + 0.6207000000D+01 0.3570644227D+00 + Atom O2 Shell 16 S 6 bf 48 - 48 0.000000000000 0.000000000000 -1.139873997233 + 0.5224000000D+03 -0.4421150084D-04 + 0.1473000000D+03 -0.1225910413D-02 + 0.4755000000D+02 -0.1055177248D-01 + 0.1676000000D+02 -0.6744526326D-01 + 0.6207000000D+01 -0.1711986073D+00 + 0.6882000000D+00 0.1073298561D+01 + Atom O2 Shell 17 S 1 bf 49 - 49 0.000000000000 0.000000000000 -1.139873997233 + 0.1752000000D+01 0.1000000000D+01 + Atom O2 Shell 18 S 1 bf 50 - 50 0.000000000000 0.000000000000 -1.139873997233 + 0.2384000000D+00 0.1000000000D+01 + Atom O2 Shell 19 S 1 bf 51 - 51 0.000000000000 0.000000000000 -1.139873997233 + 0.7376000000D-01 0.1000000000D+01 + Atom O2 Shell 20 P 3 bf 52 - 54 0.000000000000 0.000000000000 -1.139873997233 + 0.3446000000D+02 0.4116348957D-01 + 0.7749000000D+01 0.2577628359D+00 + 0.2280000000D+01 0.8024192744D+00 + Atom O2 Shell 21 P 1 bf 55 - 57 0.000000000000 0.000000000000 -1.139873997233 + 0.7156000000D+00 0.1000000000D+01 + Atom O2 Shell 22 P 1 bf 58 - 60 0.000000000000 0.000000000000 -1.139873997233 + 0.2140000000D+00 0.1000000000D+01 + Atom O2 Shell 23 P 1 bf 61 - 63 0.000000000000 0.000000000000 -1.139873997233 + 0.5974000000D-01 0.1000000000D+01 + Atom O2 Shell 24 D 1 bf 64 - 68 0.000000000000 0.000000000000 -1.139873997233 + 0.2314000000D+01 0.1000000000D+01 + Atom O2 Shell 25 D 1 bf 69 - 73 0.000000000000 0.000000000000 -1.139873997233 + 0.6450000000D+00 0.1000000000D+01 + Atom O2 Shell 26 D 1 bf 74 - 78 0.000000000000 0.000000000000 -1.139873997233 + 0.2140000000D+00 0.1000000000D+01 + Atom O2 Shell 27 F 1 bf 79 - 85 0.000000000000 0.000000000000 -1.139873997233 + 0.1428000000D+01 0.1000000000D+01 + Atom O2 Shell 28 F 1 bf 86 - 92 0.000000000000 0.000000000000 -1.139873997233 + 0.5000000000D+00 0.1000000000D+01 + There are 24 symmetry adapted cartesian basis functions of AG symmetry. + There are 5 symmetry adapted cartesian basis functions of B1G symmetry. + There are 13 symmetry adapted cartesian basis functions of B2G symmetry. + There are 13 symmetry adapted cartesian basis functions of B3G symmetry. + There are 5 symmetry adapted cartesian basis functions of AU symmetry. + There are 24 symmetry adapted cartesian basis functions of B1U symmetry. + There are 13 symmetry adapted cartesian basis functions of B2U symmetry. + There are 13 symmetry adapted cartesian basis functions of B3U symmetry. + There are 19 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of B1G symmetry. + There are 11 symmetry adapted basis functions of B2G symmetry. + There are 11 symmetry adapted basis functions of B3G symmetry. + There are 5 symmetry adapted basis functions of AU symmetry. + There are 19 symmetry adapted basis functions of B1U symmetry. + There are 11 symmetry adapted basis functions of B2U symmetry. + There are 11 symmetry adapted basis functions of B3U symmetry. + 92 basis functions, 144 primitive gaussians, 110 cartesian basis functions + 9 alpha electrons 7 beta electrons + nuclear repulsion energy 28.0732783428 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 08:51:17 2019, MaxMem= 13421772800 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 92 RedAO= T EigKep= 3.39D-04 NBF= 19 5 11 11 5 19 11 11 + NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 19 5 11 11 5 19 11 11 + Leave Link 302 at Fri Apr 5 08:51:17 2019, MaxMem= 13421772800 cpu: 4.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 08:51:17 2019, MaxMem= 13421772800 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 5.97D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -149.608261697733 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) + Virtual (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) + (SGU) (DLTG) (DLTG) (SGG) (PIU) (PIU) (DLTU) (DLTU) + (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (SGU) (PIG) + (PIG) (SGG) (DLTG) (DLTG) (PHIU) (PHIU) (PIU) + (PIU) (SGG) (DLTU) (DLTU) (DLTG) (DLTG) (PHIG) + (PHIG) (PIG) (PIG) (SGU) (SGU) (PIU) (PIU) (DLTU) + (DLTU) (SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (SGG) + (PIG) (PIG) (PIU) (PIU) (SGG) (DLTG) (DLTG) (SGU) + (PHIU) (PHIU) (PHIG) (PHIG) (SGU) (DLTG) (DLTG) + (DLTU) (DLTU) (DLTU) (DLTU) (PIU) (PIU) (PIG) + (PIG) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) + The electronic state of the initial guess is 3-SGG. + Leave Link 401 at Fri Apr 5 08:51:17 2019, MaxMem= 13421772800 cpu: 4.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11196471. + IVT= 58590 IEndB= 58590 NGot= 13421772800 MDV= 13419359273 + LenX= 13419359273 LenY= 13419346732 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -149.623136132719 + DIIS: error= 5.17D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -149.623136132719 IErMin= 1 ErrMin= 5.17D-02 + ErrMax= 5.17D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-01 BMatP= 1.79D-01 + IDIUse=3 WtCom= 4.83D-01 WtEn= 5.17D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.273 Goal= None Shift= 0.000 + GapD= 0.273 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=2.42D-03 MaxDP=3.59D-02 OVMax= 6.88D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -149.637933546518 Delta-E= -0.014797413799 Rises=F Damp=T + DIIS: error= 2.77D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -149.637933546518 IErMin= 2 ErrMin= 2.77D-02 + ErrMax= 2.77D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.79D-02 BMatP= 1.79D-01 + IDIUse=3 WtCom= 7.23D-01 WtEn= 2.77D-01 + Coeff-Com: -0.990D+00 0.199D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.715D+00 0.172D+01 + Gap= 0.234 Goal= None Shift= 0.000 + RMSDP=2.53D-03 MaxDP=5.02D-02 DE=-1.48D-02 OVMax= 9.13D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -149.649342693030 Delta-E= -0.011409146512 Rises=F Damp=F + DIIS: error= 1.04D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -149.649342693030 IErMin= 3 ErrMin= 1.04D-02 + ErrMax= 1.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-03 BMatP= 4.79D-02 + IDIUse=3 WtCom= 8.96D-01 WtEn= 1.04D-01 + Coeff-Com: -0.497D+00 0.944D+00 0.553D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.446D+00 0.847D+00 0.599D+00 + Gap= 0.244 Goal= None Shift= 0.000 + RMSDP=2.12D-03 MaxDP=4.42D-02 DE=-1.14D-02 OVMax= 5.82D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -149.654741497715 Delta-E= -0.005398804685 Rises=F Damp=F + DIIS: error= 2.46D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -149.654741497715 IErMin= 4 ErrMin= 2.46D-03 + ErrMax= 2.46D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-04 BMatP= 3.62D-03 + IDIUse=3 WtCom= 9.75D-01 WtEn= 2.46D-02 + Coeff-Com: -0.186D+00 0.348D+00 0.946D-01 0.743D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.181D+00 0.339D+00 0.923D-01 0.750D+00 + Gap= 0.241 Goal= None Shift= 0.000 + RMSDP=1.47D-04 MaxDP=2.22D-03 DE=-5.40D-03 OVMax= 5.00D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -149.654876522393 Delta-E= -0.000135024678 Rises=F Damp=F + DIIS: error= 1.24D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -149.654876522393 IErMin= 5 ErrMin= 1.24D-03 + ErrMax= 1.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-05 BMatP= 1.56D-04 + IDIUse=3 WtCom= 9.88D-01 WtEn= 1.24D-02 + Coeff-Com: -0.339D-01 0.645D-01-0.551D-01-0.184D+00 0.121D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.334D-01 0.637D-01-0.544D-01-0.181D+00 0.121D+01 + Gap= 0.241 Goal= None Shift= 0.000 + RMSDP=1.55D-04 MaxDP=3.24D-03 DE=-1.35D-04 OVMax= 5.36D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -149.654929975016 Delta-E= -0.000053452623 Rises=F Damp=F + DIIS: error= 2.11D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -149.654929975016 IErMin= 6 ErrMin= 2.11D-04 + ErrMax= 2.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-06 BMatP= 3.75D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.11D-03 + Coeff-Com: 0.443D-03-0.275D-03-0.119D-01-0.533D-01-0.188D-01 0.108D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.442D-03-0.274D-03-0.119D-01-0.532D-01-0.187D-01 0.108D+01 + Gap= 0.241 Goal= None Shift= 0.000 + RMSDP=5.27D-05 MaxDP=1.12D-03 DE=-5.35D-05 OVMax= 1.58D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -149.654932585189 Delta-E= -0.000002610174 Rises=F Damp=F + DIIS: error= 1.64D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -149.654932585189 IErMin= 7 ErrMin= 1.64D-05 + ErrMax= 1.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-09 BMatP= 1.55D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.618D-04-0.115D-03 0.200D-02 0.802D-02-0.511D-01 0.111D+00 + Coeff-Com: 0.930D+00 + Coeff: 0.618D-04-0.115D-03 0.200D-02 0.802D-02-0.511D-01 0.111D+00 + Coeff: 0.930D+00 + Gap= 0.241 Goal= None Shift= 0.000 + RMSDP=3.58D-06 MaxDP=7.48D-05 DE=-2.61D-06 OVMax= 8.11D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -149.654932595341 Delta-E= -0.000000010152 Rises=F Damp=F + DIIS: error= 2.82D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -149.654932595341 IErMin= 8 ErrMin= 2.82D-06 + ErrMax= 2.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-10 BMatP= 9.29D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.171D-04-0.456D-04 0.295D-04-0.212D-03 0.834D-02-0.429D-01 + Coeff-Com: -0.633D-01 0.110D+01 + Coeff: 0.171D-04-0.456D-04 0.295D-04-0.212D-03 0.834D-02-0.429D-01 + Coeff: -0.633D-01 0.110D+01 + Gap= 0.241 Goal= None Shift= 0.000 + RMSDP=2.89D-07 MaxDP=4.56D-06 DE=-1.02D-08 OVMax= 5.47D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -149.654932595501 Delta-E= -0.000000000160 Rises=F Damp=F + DIIS: error= 4.00D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -149.654932595501 IErMin= 9 ErrMin= 4.00D-07 + ErrMax= 4.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-12 BMatP= 1.51D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.116D-04 0.227D-04-0.163D-04-0.665D-04 0.304D-04 0.204D-02 + Coeff-Com: -0.117D-01-0.127D+00 0.114D+01 + Coeff: -0.116D-04 0.227D-04-0.163D-04-0.665D-04 0.304D-04 0.204D-02 + Coeff: -0.117D-01-0.127D+00 0.114D+01 + Gap= 0.241 Goal= None Shift= 0.000 + RMSDP=5.21D-08 MaxDP=1.04D-06 DE=-1.60D-10 OVMax= 1.37D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -149.654932595504 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 8.45D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -149.654932595504 IErMin=10 ErrMin= 8.45D-08 + ErrMax= 8.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-13 BMatP= 2.24D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.296D-06-0.339D-06-0.186D-05 0.585D-05-0.166D-03 0.449D-03 + Coeff-Com: 0.169D-02-0.341D-02-0.100D+00 0.110D+01 + Coeff: 0.296D-06-0.339D-06-0.186D-05 0.585D-05-0.166D-03 0.449D-03 + Coeff: 0.169D-02-0.341D-02-0.100D+00 0.110D+01 + Gap= 0.241 Goal= None Shift= 0.000 + RMSDP=1.55D-08 MaxDP=3.32D-07 DE=-3.01D-12 OVMax= 4.93D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -149.654932595504 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 3.28D-09 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -149.654932595504 IErMin=11 ErrMin= 3.28D-09 + ErrMax= 3.28D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-16 BMatP= 1.97D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.939D-07 0.143D-06 0.199D-06-0.136D-05 0.214D-04-0.560D-04 + Coeff-Com: -0.967D-04 0.133D-02-0.146D-02-0.105D+00 0.111D+01 + Coeff: -0.939D-07 0.143D-06 0.199D-06-0.136D-05 0.214D-04-0.560D-04 + Coeff: -0.967D-04 0.133D-02-0.146D-02-0.105D+00 0.111D+01 + Gap= 0.241 Goal= None Shift= 0.000 + RMSDP=6.02D-10 MaxDP=1.26D-08 DE=-2.27D-13 OVMax= 1.78D-08 + + SCF Done: E(ROHF) = -149.654932596 A.U. after 11 cycles + NFock= 11 Conv=0.60D-09 -V/T= 2.0021 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 1.493450397355D+02 PE=-4.109995725676D+02 EE= 8.392632189386D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Fri Apr 5 08:51:18 2019, MaxMem= 13421772800 cpu: 20.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 5.97D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.09D-04 + Largest core mixing into a valence orbital is 1.92D-05 + Largest valence mixing into a core orbital is 1.33D-04 + Largest core mixing into a valence orbital is 4.32D-05 + Range of M.O.s used for correlation: 3 92 + NBasis= 92 NAE= 9 NBE= 7 NFC= 2 NFV= 0 + NROrb= 90 NOA= 7 NOB= 5 NVA= 83 NVB= 85 + + **** Warning!!: The largest alpha MO coefficient is 0.17265899D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.17464079D+02 + + Singles contribution to E2= -0.1372629619D-01 + Leave Link 801 at Fri Apr 5 08:51:19 2019, MaxMem= 13421772800 cpu: 7.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 13421365732 + LASXX= 305061 LTotXX= 305061 LenRXX= 624239 + LTotAB= 319178 MaxLAS= 2125620 LenRXY= 0 + NonZer= 929300 LenScr= 1966080 LnRSAI= 2125620 + LnScr1= 3670016 LExtra= 0 Total= 8385955 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 5 LenV= 13421365732 + LASXX= 222501 LTotXX= 222501 LenRXX= 420089 + LTotAB= 197588 MaxLAS= 1518300 LenRXY= 0 + NonZer= 642590 LenScr= 1441792 LnRSAI= 1518300 + LnScr1= 2883584 LExtra= 0 Total= 6263765 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.1271682141D-01 E2= -0.6220113368D-01 + alpha-beta T2 = 0.8034849869D-01 E2= -0.3324734770D+00 + beta-beta T2 = 0.3029002273D-01 E2= -0.7507906235D-01 + ANorm= 0.1063571754D+01 + E2 = -0.4834799692D+00 EUMP2 = -0.15013841256470D+03 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.14965493260D+03 E(PMP2)= -0.15013841256D+03 + Leave Link 804 at Fri Apr 5 08:51:20 2019, MaxMem= 13421772800 cpu: 17.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 2 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=11107983. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + MP4(R+Q)= -0.15107176D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.0142088D-01 conv= 1.00D-05. + RLE energy= -0.4730944689 + E3= 0.25350929D-01 EROMP3= -0.15011306164D+03 + E4(SDQ)= -0.11653035D-01 ROMP4(SDQ)= -0.15012471467D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.47284886 E(Corr)= -150.12778145 + NORM(A)= 0.10597199D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 5.1484751D-01 conv= 1.00D-05. + RLE energy= -0.4656223400 + DE(Corr)= -0.44748020 E(CORR)= -150.10241279 Delta= 2.54D-02 + NORM(A)= 0.10567181D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 3.4796361D-01 conv= 1.00D-05. + RLE energy= -0.4670989178 + DE(Corr)= -0.45324182 E(CORR)= -150.10817442 Delta=-5.76D-03 + NORM(A)= 0.10572004D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.7876519D-01 conv= 1.00D-05. + RLE energy= -0.4651040973 + DE(Corr)= -0.45902976 E(CORR)= -150.11396235 Delta=-5.79D-03 + NORM(A)= 0.10577952D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.2941436D-02 conv= 1.00D-05. + RLE energy= -0.4655200447 + DE(Corr)= -0.46575191 E(CORR)= -150.12068451 Delta=-6.72D-03 + NORM(A)= 0.10580725D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 4.4370169D-03 conv= 1.00D-05. + RLE energy= -0.4655127265 + DE(Corr)= -0.46561791 E(CORR)= -150.12055051 Delta= 1.34D-04 + NORM(A)= 0.10580643D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 7.2499102D-04 conv= 1.00D-05. + RLE energy= -0.4654996557 + DE(Corr)= -0.46550311 E(CORR)= -150.12043570 Delta= 1.15D-04 + NORM(A)= 0.10580630D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 2.6274250D-04 conv= 1.00D-05. + RLE energy= -0.4655040484 + DE(Corr)= -0.46550554 E(CORR)= -150.12043813 Delta=-2.43D-06 + NORM(A)= 0.10580632D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 7.7679913D-05 conv= 1.00D-05. + RLE energy= -0.4655038661 + DE(Corr)= -0.46550313 E(CORR)= -150.12043572 Delta= 2.41D-06 + NORM(A)= 0.10580632D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.9494225D-05 conv= 1.00D-05. + RLE energy= -0.4655035804 + DE(Corr)= -0.46550346 E(CORR)= -150.12043606 Delta=-3.34D-07 + NORM(A)= 0.10580630D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 6.0717177D-06 conv= 1.00D-05. + RLE energy= -0.4655035257 + DE(Corr)= -0.46550350 E(CORR)= -150.12043610 Delta=-4.15D-08 + NORM(A)= 0.10580630D+01 + CI/CC converged in 11 iterations to DelEn=-4.15D-08 Conv= 1.00D-07 ErrA1= 6.07D-06 Conv= 1.00D-05 + Largest amplitude= 8.14D-02 + Time for triples= 15869.36 seconds. + T4(CCSD)= -0.20124790D-01 + T5(CCSD)= -0.68098683D-04 + CCSD(T)= -0.15014062899D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 09:03:10 2019, MaxMem= 13421772800 cpu: 16385.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) + Virtual (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) + (SGU) (DLTG) (DLTG) (SGG) (PIU) (PIU) (DLTU) (DLTU) + (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGU) (PIG) + (PIG) (SGG) (DLTG) (DLTG) (PHIU) (PHIU) (PIU) + (PIU) (DLTU) (DLTU) (SGG) (DLTG) (DLTG) (PHIG) + (PHIG) (PIG) (PIG) (SGU) (SGU) (PIU) (PIU) (DLTU) + (DLTU) (SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (SGG) + (PIG) (PIG) (PIU) (PIU) (SGG) (DLTG) (DLTG) (SGU) + (PHIU) (PHIU) (PHIG) (PHIG) (SGU) (DLTG) (DLTG) + (DLTU) (DLTU) (DLTU) (DLTU) (PIU) (PIU) (PIG) + (PIG) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) + The electronic state is 3-SGG. + Alpha occ. eigenvalues -- -20.75416 -20.75355 -1.70738 -1.19027 -0.82280 + Alpha occ. eigenvalues -- -0.82280 -0.76994 -0.53214 -0.53214 + Alpha virt. eigenvalues -- 0.09877 0.14128 0.15102 0.15102 0.19939 + Alpha virt. eigenvalues -- 0.19939 0.20300 0.32204 0.48272 0.56513 + Alpha virt. eigenvalues -- 0.56513 0.66620 0.75078 0.75078 0.78995 + Alpha virt. eigenvalues -- 0.78995 0.80167 0.80167 0.85094 0.87625 + Alpha virt. eigenvalues -- 0.87625 0.96375 0.98828 1.14405 1.14405 + Alpha virt. eigenvalues -- 1.56109 1.83974 1.83974 1.86232 1.86232 + Alpha virt. eigenvalues -- 1.89523 1.89523 2.15099 2.15099 2.17829 + Alpha virt. eigenvalues -- 2.19202 2.19202 2.24758 2.24758 2.30657 + Alpha virt. eigenvalues -- 2.30657 2.33452 2.65628 2.68193 2.68193 + Alpha virt. eigenvalues -- 2.82505 2.82505 2.88879 3.07973 3.07973 + Alpha virt. eigenvalues -- 3.48945 4.06989 4.06989 4.39438 4.91043 + Alpha virt. eigenvalues -- 4.91043 5.92691 5.92691 5.99679 6.06529 + Alpha virt. eigenvalues -- 6.06529 6.19555 6.28526 6.28526 6.47738 + Alpha virt. eigenvalues -- 6.47738 6.79873 6.84109 6.84109 6.91975 + Alpha virt. eigenvalues -- 6.91975 6.99998 6.99998 7.16264 7.16264 + Alpha virt. eigenvalues -- 7.43938 7.43938 7.76066 7.76066 7.96115 + Alpha virt. eigenvalues -- 8.28534 12.62097 14.37362 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O + Eigenvalues -- -20.75416 -20.75355 -1.70738 -1.19027 -0.82280 + 1 1 O 1S 0.69090 0.69073 -0.14660 -0.15411 -0.05035 + 2 2S -0.00605 -0.00759 0.35417 0.39556 0.13366 + 3 3S 0.03032 0.03085 0.09693 0.11497 0.04239 + 4 4S 0.00156 0.00011 0.15562 0.38127 0.19505 + 5 5S -0.00007 -0.00213 -0.00090 0.04087 0.02241 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 6PZ -0.00154 -0.00161 -0.08459 0.08387 0.25389 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 7PZ 0.00063 0.00315 -0.10703 0.09231 0.31922 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 8PZ -0.00104 0.00084 -0.02342 -0.01039 0.16892 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 9PZ -0.00011 0.00043 0.00307 -0.00453 0.00112 + 18 10D 0 0.00018 -0.00001 0.00997 -0.00427 -0.01249 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00007 -0.00161 0.02090 -0.00500 -0.02451 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00079 -0.00012 0.00180 0.01002 -0.01347 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00009 0.00015 -0.00605 0.00013 0.00672 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 -0.00016 0.00039 -0.00257 -0.00014 0.00139 + 41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 47 2 O 1S 0.69090 -0.69073 -0.14660 0.15411 -0.05035 + 48 2S -0.00605 0.00759 0.35417 -0.39556 0.13366 + 49 3S 0.03032 -0.03085 0.09693 -0.11497 0.04239 + 50 4S 0.00156 -0.00011 0.15562 -0.38127 0.19505 + 51 5S -0.00007 0.00213 -0.00090 -0.04087 0.02241 + 52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 54 6PZ 0.00154 -0.00161 0.08459 0.08387 -0.25389 + 55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 57 7PZ -0.00063 0.00315 0.10703 0.09231 -0.31922 + 58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 60 8PZ 0.00104 0.00084 0.02342 -0.01039 -0.16892 + 61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 9PZ 0.00011 0.00043 -0.00307 -0.00453 -0.00112 + 64 10D 0 0.00018 0.00001 0.00997 0.00427 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0.00000 0.00000 + 90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 81 82 83 84 85 + 81 13F-1 0.00007 + 82 13F+2 0.00000 0.00000 + 83 13F-2 0.00000 0.00000 0.00000 + 84 13F+3 0.00000 0.00000 0.00000 0.00000 + 85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 88 14F-1 0.00003 0.00000 0.00000 0.00000 0.00000 + 89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 86 87 88 89 90 + 86 14F 0 0.00002 + 87 14F+1 0.00000 0.00004 + 88 14F-1 0.00000 0.00000 0.00004 + 89 14F+2 0.00000 0.00000 0.00000 0.00000 + 90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 + 91 92 + 91 14F+3 0.00000 + 92 14F-3 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 O 1S 1.96303 0.98151 0.98151 0.00000 + 2 2S 1.04564 0.52282 0.52282 0.00000 + 3 3S 0.25183 0.12592 0.12592 0.00000 + 4 4S 0.66537 0.33269 0.33269 0.00000 + 5 5S 0.02566 0.01283 0.01283 0.00000 + 6 6PX 0.42114 0.29439 0.12676 0.16763 + 7 6PY 0.42114 0.29439 0.12676 0.16763 + 8 6PZ 0.33651 0.16826 0.16826 0.00000 + 9 7PX 0.69658 0.46515 0.23143 0.23372 + 10 7PY 0.69658 0.46515 0.23143 0.23372 + 11 7PZ 0.59214 0.29607 0.29607 0.00000 + 12 8PX 0.35359 0.22459 0.12900 0.09559 + 13 8PY 0.35359 0.22459 0.12900 0.09559 + 14 8PZ 0.11333 0.05666 0.05666 0.00000 + 15 9PX 0.00628 0.00423 0.00205 0.00218 + 16 9PY 0.00628 0.00423 0.00205 0.00218 + 17 9PZ -0.00470 -0.00235 -0.00235 0.00000 + 18 10D 0 0.00354 0.00177 0.00177 0.00000 + 19 10D+1 0.00131 0.00070 0.00061 0.00010 + 20 10D-1 0.00131 0.00070 0.00061 0.00010 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.01685 0.00843 0.00843 0.00000 + 24 11D+1 0.01614 0.00944 0.00671 0.00273 + 25 11D-1 0.01614 0.00944 0.00671 0.00273 + 26 11D+2 0.00000 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 -0.01195 -0.00598 -0.00598 0.00000 + 29 12D+1 0.00076 -0.00120 0.00196 -0.00316 + 30 12D-1 0.00076 -0.00120 0.00196 -0.00316 + 31 12D+2 0.00000 0.00000 0.00000 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00193 0.00097 0.00097 0.00000 + 34 13F+1 0.00122 0.00070 0.00052 0.00018 + 35 13F-1 0.00122 0.00070 0.00052 0.00018 + 36 13F+2 0.00000 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00000 0.00000 0.00000 0.00000 + 39 13F-3 0.00000 0.00000 0.00000 0.00000 + 40 14F 0 0.00081 0.00040 0.00040 0.00000 + 41 14F+1 0.00297 0.00200 0.00097 0.00103 + 42 14F-1 0.00297 0.00200 0.00097 0.00103 + 43 14F+2 0.00000 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00000 0.00000 0.00000 0.00000 + 46 14F-3 0.00000 0.00000 0.00000 0.00000 + 47 2 O 1S 1.96303 0.98151 0.98151 0.00000 + 48 2S 1.04564 0.52282 0.52282 0.00000 + 49 3S 0.25183 0.12592 0.12592 0.00000 + 50 4S 0.66537 0.33269 0.33269 0.00000 + 51 5S 0.02566 0.01283 0.01283 0.00000 + 52 6PX 0.42114 0.29439 0.12676 0.16763 + 53 6PY 0.42114 0.29439 0.12676 0.16763 + 54 6PZ 0.33651 0.16826 0.16826 0.00000 + 55 7PX 0.69658 0.46515 0.23143 0.23372 + 56 7PY 0.69658 0.46515 0.23143 0.23372 + 57 7PZ 0.59214 0.29607 0.29607 0.00000 + 58 8PX 0.35359 0.22459 0.12900 0.09559 + 59 8PY 0.35359 0.22459 0.12900 0.09559 + 60 8PZ 0.11333 0.05666 0.05666 0.00000 + 61 9PX 0.00628 0.00423 0.00205 0.00218 + 62 9PY 0.00628 0.00423 0.00205 0.00218 + 63 9PZ -0.00470 -0.00235 -0.00235 0.00000 + 64 10D 0 0.00354 0.00177 0.00177 0.00000 + 65 10D+1 0.00131 0.00070 0.00061 0.00010 + 66 10D-1 0.00131 0.00070 0.00061 0.00010 + 67 10D+2 0.00000 0.00000 0.00000 0.00000 + 68 10D-2 0.00000 0.00000 0.00000 0.00000 + 69 11D 0 0.01685 0.00843 0.00843 0.00000 + 70 11D+1 0.01614 0.00944 0.00671 0.00273 + 71 11D-1 0.01614 0.00944 0.00671 0.00273 + 72 11D+2 0.00000 0.00000 0.00000 0.00000 + 73 11D-2 0.00000 0.00000 0.00000 0.00000 + 74 12D 0 -0.01195 -0.00598 -0.00598 0.00000 + 75 12D+1 0.00076 -0.00120 0.00196 -0.00316 + 76 12D-1 0.00076 -0.00120 0.00196 -0.00316 + 77 12D+2 0.00000 0.00000 0.00000 0.00000 + 78 12D-2 0.00000 0.00000 0.00000 0.00000 + 79 13F 0 0.00193 0.00097 0.00097 0.00000 + 80 13F+1 0.00122 0.00070 0.00052 0.00018 + 81 13F-1 0.00122 0.00070 0.00052 0.00018 + 82 13F+2 0.00000 0.00000 0.00000 0.00000 + 83 13F-2 0.00000 0.00000 0.00000 0.00000 + 84 13F+3 0.00000 0.00000 0.00000 0.00000 + 85 13F-3 0.00000 0.00000 0.00000 0.00000 + 86 14F 0 0.00081 0.00040 0.00040 0.00000 + 87 14F+1 0.00297 0.00200 0.00097 0.00103 + 88 14F-1 0.00297 0.00200 0.00097 0.00103 + 89 14F+2 0.00000 0.00000 0.00000 0.00000 + 90 14F-2 0.00000 0.00000 0.00000 0.00000 + 91 14F+3 0.00000 0.00000 0.00000 0.00000 + 92 14F-3 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 O 8.075516 -0.075516 + 2 O -0.075516 8.075516 + Atomic-Atomic Spin Densities. + 1 2 + 1 O 1.348720 -0.348720 + 2 O -0.348720 1.348720 + Mulliken charges and spin densities: + 1 2 + 1 O 0.000000 1.000000 + 2 O 0.000000 1.000000 + Sum of Mulliken charges = 0.00000 2.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O 0.000000 1.000000 + 2 O 0.000000 1.000000 + Electronic spatial extent (au): = 43.3918 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -10.0262 YY= -10.0262 ZZ= -10.3491 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.1076 YY= 0.1076 ZZ= -0.2152 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -7.1743 YYYY= -7.1743 ZZZZ= -28.1809 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -2.3914 XXZZ= -6.1601 YYZZ= -6.1601 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 2.807327834277D+01 E-N=-4.109995725236D+02 KE= 1.493450397355D+02 + Symmetry AG KE= 6.945562522300D+01 + Symmetry B1G KE= 1.055013133999D-33 + Symmetry B2G KE= 3.013562030161D+00 + Symmetry B3G KE= 3.013562030161D+00 + Symmetry AU KE= 2.047885033684D-32 + Symmetry B1U KE= 6.505338153949D+01 + Symmetry B2U KE= 4.404454456325D+00 + Symmetry B3U KE= 4.404454456325D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -20.754155 29.206520 + 2 (SGU)--O -20.753554 29.209250 + 3 (SGG)--O -1.707383 2.871157 + 4 (SGU)--O -1.190272 3.317441 + 5 (SGG)--O -0.822798 2.650136 + 6 (PIU)--O -0.822798 2.202227 + 7 (PIU)--O -0.769937 2.202227 + 8 (PIG)--O -0.532140 3.013562 + 9 (PIG)--O -0.532140 3.013562 + 10 (SGU)--V 0.098771 0.173387 + 11 (SGG)--V 0.141278 0.348222 + 12 (PIU)--V 0.151019 0.270414 + 13 (PIU)--V 0.151019 0.270414 + 14 (PIG)--V 0.199392 0.271119 + 15 (PIG)--V 0.199392 0.271119 + 16 (SGG)--V 0.203001 0.288965 + 17 (SGU)--V 0.322040 0.795497 + 18 (SGU)--V 0.482722 2.932735 + 19 (DLTG)--V 0.565132 0.684072 + 20 (DLTG)--V 0.565132 0.684072 + 21 (SGG)--V 0.666197 0.972979 + 22 (PIU)--V 0.750779 0.903499 + 23 (PIU)--V 0.750779 0.903499 + 24 (DLTU)--V 0.789953 0.864011 + 25 (DLTU)--V 0.789953 0.864011 + 26 (PIG)--V 0.801669 1.263691 + 27 (PIG)--V 0.801669 1.263691 + 28 (SGU)--V 0.850945 1.759725 + 29 (PIU)--V 0.876254 1.974559 + 30 (PIU)--V 0.876254 1.974559 + 31 (SGG)--V 0.963754 2.078966 + 32 (SGU)--V 0.988281 2.480073 + 33 (PIG)--V 1.144052 1.624781 + 34 (PIG)--V 1.144052 1.624781 + 35 (SGG)--V 1.561089 2.417509 + 36 (DLTG)--V 1.839739 2.379762 + 37 (DLTG)--V 1.839739 2.379762 + 38 (PHIU)--V 1.862320 2.023854 + 39 (PHIU)--V 1.862320 2.023854 + 40 (PIU)--V 1.895235 2.786016 + 41 (PIU)--V 1.895235 2.786016 + 42 (DLTU)--V 2.150986 2.709467 + 43 (DLTU)--V 2.150986 2.709467 + 44 (SGG)--V 2.178289 2.802827 + 45 (DLTG)--V 2.192020 2.506852 + 46 (DLTG)--V 2.192020 2.506852 + 47 (PHIG)--V 2.247579 2.392590 + 48 (PHIG)--V 2.247579 2.392590 + 49 (PIG)--V 2.306565 2.650179 + 50 (PIG)--V 2.306565 2.650179 + 51 (SGU)--V 2.334522 3.661487 + 52 (SGU)--V 2.656281 4.378902 + 53 (PIU)--V 2.681931 3.062297 + 54 (PIU)--V 2.681931 3.062297 + 55 (DLTU)--V 2.825053 3.121534 + 56 (DLTU)--V 2.825053 3.121534 + 57 (SGU)--V 2.888788 4.167766 + 58 (PIG)--V 3.079734 4.715052 + 59 (PIG)--V 3.079734 4.715052 + 60 (SGG)--V 3.489451 6.288267 + 61 (PIU)--V 4.069885 9.387017 + 62 (PIU)--V 4.069885 9.387017 + 63 (SGG)--V 4.394378 10.089605 + 64 (PIG)--V 4.910429 9.319176 + 65 (PIG)--V 4.910429 9.319176 + 66 (PIU)--V 5.926911 7.157086 + 67 (PIU)--V 5.926911 7.157086 + 68 (SGG)--V 5.996791 7.952326 + 69 (DLTG)--V 6.065290 7.116556 + 70 (DLTG)--V 6.065290 7.116556 + 71 (SGU)--V 6.195554 8.951053 + 72 (PHIU)--V 6.285257 7.322767 + 73 (PHIU)--V 6.285257 7.322767 + 74 (PHIG)--V 6.477380 7.529466 + 75 (PHIG)--V 6.477380 7.529466 + 76 (SGU)--V 6.798732 10.999128 + 77 (DLTG)--V 6.841086 9.555907 + 78 (DLTG)--V 6.841086 9.555907 + 79 (DLTU)--V 6.919749 8.050062 + 80 (DLTU)--V 6.919749 8.050062 + 81 (DLTU)--V 6.999979 9.669541 + 82 (DLTU)--V 6.999979 9.669541 + 83 (PIU)--V 7.162642 9.750216 + 84 (PIU)--V 7.162642 9.750216 + 85 (PIG)--V 7.439379 10.232703 + 86 (PIG)--V 7.439379 10.232703 + 87 (PIG)--V 7.760663 9.088943 + 88 (PIG)--V 7.760663 9.088943 + 89 (SGG)--V 7.961155 11.548382 + 90 (SGU)--V 8.285344 12.858759 + 91 (SGG)--V 12.620974 34.106457 + 92 (SGU)--V 14.373623 37.970754 + Total kinetic energy from orbitals= 1.553721637958D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + 2 O(17) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 1.101294 1.101294 -2.202587 + 2 Atom 1.101294 1.101294 -2.202587 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -2.2026 159.378 56.870 53.163 0.0000 0.0000 1.0000 + 1 O(17) Bbb 1.1013 -79.689 -28.435 -26.581 1.0000 0.0000 0.0000 + Bcc 1.1013 -79.689 -28.435 -26.581 0.0000 1.0000 0.0000 + + Baa -2.2026 159.378 56.870 53.163 0.0000 0.0000 1.0000 + 2 O(17) Bbb 1.1013 -79.689 -28.435 -26.581 1.0000 0.0000 0.0000 + Bcc 1.1013 -79.689 -28.435 -26.581 0.0000 1.0000 0.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 09:03:10 2019, MaxMem= 13421772800 cpu: 9.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\O2(3)\LOOS\05-Apr-201 + 9\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,3\O\O,1,1.206390 + 68\\Version=ES64L-G09RevD.01\State=3-SGG\HF=-149.6549326\MP2=-150.1384 + 126\MP3=-150.1130616\PUHF=-149.6549326\PMP2-0=-150.1384126\MP4SDQ=-150 + .1247147\CCSD=-150.1204361\CCSD(T)=-150.140629\RMSD=6.016e-10\PG=D*H [ + C*(O1.O1)]\\@ + + + HEAVEN'S NET CASTS WIDE. + THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. + + -- LAO-TSU + Job cpu time: 0 days 4 hours 34 minutes 20.6 seconds. + File lengths (MBytes): RWF= 107 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 09:03:10 2019. diff --git a/G09/Large_core/Molecules/avtz/OH.out b/G09/Large_core/Molecules/avtz/OH.out new file mode 100644 index 0000000..fe104fd --- /dev/null +++ b/G09/Large_core/Molecules/avtz/OH.out @@ -0,0 +1,3495 @@ + Entering Gaussian System, Link 0=g09 + Input=OH.inp + Output=OH.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-133007.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 133008. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 09:03:10 2019, MaxMem= 13421772800 cpu: 1.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + O + H 1 ROH + Variables: + ROH 0.97613 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 16 1 + AtmWgt= 15.9949146 1.0078250 + NucSpn= 0 1 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 + AtZNuc= 8.0000000 1.0000000 + Leave Link 101 at Fri Apr 5 09:03:11 2019, MaxMem= 13421772800 cpu: 1.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.000000 + 2 1 0 0.000000 0.000000 0.976133 + --------------------------------------------------------------------- + Stoichiometry HO(2) + Framework group C*V[C*(HO)] + Deg. of freedom 1 + Full point group C*V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 8 0 0.000000 0.000000 0.108459 + 2 1 0 0.000000 0.000000 -0.867674 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 559.4364579 559.4364579 + Leave Link 202 at Fri Apr 5 09:03:11 2019, MaxMem= 13421772800 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 3 primitive shells out of 41 were deleted. + AO basis set (Overlap normalization): + Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.204958291676 + 0.1533000000D+05 0.5198089434D-03 + 0.2299000000D+04 0.4020256215D-02 + 0.5224000000D+03 0.2071282673D-01 + 0.1473000000D+03 0.8101055358D-01 + 0.4755000000D+02 0.2359629851D+00 + 0.1676000000D+02 0.4426534455D+00 + 0.6207000000D+01 0.3570644227D+00 + Atom O1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.204958291676 + 0.5224000000D+03 -0.4421150084D-04 + 0.1473000000D+03 -0.1225910413D-02 + 0.4755000000D+02 -0.1055177248D-01 + 0.1676000000D+02 -0.6744526326D-01 + 0.6207000000D+01 -0.1711986073D+00 + 0.6882000000D+00 0.1073298561D+01 + Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.204958291676 + 0.1752000000D+01 0.1000000000D+01 + Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.204958291676 + 0.2384000000D+00 0.1000000000D+01 + Atom O1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.204958291676 + 0.7376000000D-01 0.1000000000D+01 + Atom O1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.204958291676 + 0.3446000000D+02 0.4116348957D-01 + 0.7749000000D+01 0.2577628359D+00 + 0.2280000000D+01 0.8024192744D+00 + Atom O1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.204958291676 + 0.7156000000D+00 0.1000000000D+01 + Atom O1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.204958291676 + 0.2140000000D+00 0.1000000000D+01 + Atom O1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.204958291676 + 0.5974000000D-01 0.1000000000D+01 + Atom O1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.204958291676 + 0.2314000000D+01 0.1000000000D+01 + Atom O1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.204958291676 + 0.6450000000D+00 0.1000000000D+01 + Atom O1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.204958291676 + 0.2140000000D+00 0.1000000000D+01 + Atom O1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.204958291676 + 0.1428000000D+01 0.1000000000D+01 + Atom O1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.204958291676 + 0.5000000000D+00 0.1000000000D+01 + Atom H2 Shell 15 S 3 bf 47 - 47 0.000000000000 0.000000000000 -1.639666333411 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H2 Shell 16 S 1 bf 48 - 48 0.000000000000 0.000000000000 -1.639666333411 + 0.3258000000D+00 0.1000000000D+01 + Atom H2 Shell 17 S 1 bf 49 - 49 0.000000000000 0.000000000000 -1.639666333411 + 0.1027000000D+00 0.1000000000D+01 + Atom H2 Shell 18 S 1 bf 50 - 50 0.000000000000 0.000000000000 -1.639666333411 + 0.2526000000D-01 0.1000000000D+01 + Atom H2 Shell 19 P 1 bf 51 - 53 0.000000000000 0.000000000000 -1.639666333411 + 0.1407000000D+01 0.1000000000D+01 + Atom H2 Shell 20 P 1 bf 54 - 56 0.000000000000 0.000000000000 -1.639666333411 + 0.3880000000D+00 0.1000000000D+01 + Atom H2 Shell 21 P 1 bf 57 - 59 0.000000000000 0.000000000000 -1.639666333411 + 0.1020000000D+00 0.1000000000D+01 + Atom H2 Shell 22 D 1 bf 60 - 64 0.000000000000 0.000000000000 -1.639666333411 + 0.1057000000D+01 0.1000000000D+01 + Atom H2 Shell 23 D 1 bf 65 - 69 0.000000000000 0.000000000000 -1.639666333411 + 0.2470000000D+00 0.1000000000D+01 + There are 37 symmetry adapted cartesian basis functions of A1 symmetry. + There are 7 symmetry adapted cartesian basis functions of A2 symmetry. + There are 18 symmetry adapted cartesian basis functions of B1 symmetry. + There are 18 symmetry adapted cartesian basis functions of B2 symmetry. + There are 30 symmetry adapted basis functions of A1 symmetry. + There are 7 symmetry adapted basis functions of A2 symmetry. + There are 16 symmetry adapted basis functions of B1 symmetry. + There are 16 symmetry adapted basis functions of B2 symmetry. + 69 basis functions, 99 primitive gaussians, 80 cartesian basis functions + 5 alpha electrons 4 beta electrons + nuclear repulsion energy 4.3369257307 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 09:03:11 2019, MaxMem= 13421772800 cpu: 0.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 69 RedAO= T EigKep= 1.02D-03 NBF= 30 7 16 16 + NBsUse= 69 1.00D-06 EigRej= -1.00D+00 NBFU= 30 7 16 16 + Leave Link 302 at Fri Apr 5 09:03:11 2019, MaxMem= 13421772800 cpu: 3.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 09:03:11 2019, MaxMem= 13421772800 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -75.3693902100686 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) + (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) + (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PHI) + (PHI) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) + (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (PI) + (PI) (SG) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) + (DLTA) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) + (SG) (SG) + Leave Link 401 at Fri Apr 5 09:03:11 2019, MaxMem= 13421772800 cpu: 4.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=4925458. + IVT= 40327 IEndB= 40327 NGot= 13421772800 MDV= 13420219505 + LenX= 13420219505 LenY= 13420212664 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2415 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -75.3940632211622 + DIIS: error= 3.70D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -75.3940632211622 IErMin= 1 ErrMin= 3.70D-02 + ErrMax= 3.70D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.75D-02 BMatP= 9.75D-02 + IDIUse=3 WtCom= 6.30D-01 WtEn= 3.70D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.205 Goal= None Shift= 0.000 + GapD= 0.205 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=1.45D-03 MaxDP=2.63D-02 OVMax= 5.40D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -75.4050925047970 Delta-E= -0.011029283635 Rises=F Damp=T + DIIS: error= 2.19D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -75.4050925047970 IErMin= 2 ErrMin= 2.19D-02 + ErrMax= 2.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-02 BMatP= 9.75D-02 + IDIUse=3 WtCom= 7.81D-01 WtEn= 2.19D-01 + Coeff-Com: -0.786D+00 0.179D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.614D+00 0.161D+01 + Gap= 0.206 Goal= None Shift= 0.000 + RMSDP=9.55D-04 MaxDP=2.45D-02 DE=-1.10D-02 OVMax= 3.91D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -75.4158786771027 Delta-E= -0.010786172306 Rises=F Damp=F + DIIS: error= 3.76D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -75.4158786771027 IErMin= 3 ErrMin= 3.76D-03 + ErrMax= 3.76D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-04 BMatP= 2.39D-02 + IDIUse=3 WtCom= 9.62D-01 WtEn= 3.76D-02 + Coeff-Com: -0.235D+00 0.418D+00 0.817D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.226D+00 0.402D+00 0.824D+00 + Gap= 0.194 Goal= None Shift= 0.000 + RMSDP=3.50D-04 MaxDP=1.19D-02 DE=-1.08D-02 OVMax= 1.43D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -75.4163656207634 Delta-E= -0.000486943661 Rises=F Damp=F + DIIS: error= 5.25D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -75.4163656207634 IErMin= 4 ErrMin= 5.25D-04 + ErrMax= 5.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-05 BMatP= 7.34D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.25D-03 + Coeff-Com: -0.673D-02 0.674D-02 0.421D-01 0.958D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.670D-02 0.671D-02 0.419D-01 0.958D+00 + Gap= 0.194 Goal= None Shift= 0.000 + RMSDP=1.58D-04 MaxDP=5.56D-03 DE=-4.87D-04 OVMax= 4.29D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -75.4163785783472 Delta-E= -0.000012957584 Rises=F Damp=F + DIIS: error= 2.56D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -75.4163785783472 IErMin= 5 ErrMin= 2.56D-04 + ErrMax= 2.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-06 BMatP= 1.07D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.56D-03 + Coeff-Com: 0.269D-01-0.493D-01-0.868D-01 0.192D+00 0.917D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.268D-01-0.492D-01-0.866D-01 0.191D+00 0.918D+00 + Gap= 0.194 Goal= None Shift= 0.000 + RMSDP=7.40D-05 MaxDP=2.44D-03 DE=-1.30D-05 OVMax= 2.08D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -75.4163818011768 Delta-E= -0.000003222830 Rises=F Damp=F + DIIS: error= 6.38D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -75.4163818011768 IErMin= 6 ErrMin= 6.38D-05 + ErrMax= 6.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-07 BMatP= 1.99D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.376D-02-0.662D-02-0.939D-02-0.357D-01 0.167D+00 0.881D+00 + Coeff: 0.376D-02-0.662D-02-0.939D-02-0.357D-01 0.167D+00 0.881D+00 + Gap= 0.194 Goal= None Shift= 0.000 + RMSDP=1.63D-05 MaxDP=6.09D-04 DE=-3.22D-06 OVMax= 7.00D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -75.4163821425558 Delta-E= -0.000000341379 Rises=F Damp=F + DIIS: error= 3.21D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -75.4163821425558 IErMin= 7 ErrMin= 3.21D-05 + ErrMax= 3.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-08 BMatP= 2.15D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.942D-03-0.164D-02-0.769D-04-0.161D-01-0.458D-01 0.124D+00 + Coeff-Com: 0.939D+00 + Coeff: 0.942D-03-0.164D-02-0.769D-04-0.161D-01-0.458D-01 0.124D+00 + Coeff: 0.939D+00 + Gap= 0.194 Goal= None Shift= 0.000 + RMSDP=4.24D-06 MaxDP=1.41D-04 DE=-3.41D-07 OVMax= 2.79D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -75.4163821971897 Delta-E= -0.000000054634 Rises=F Damp=F + DIIS: error= 1.39D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -75.4163821971897 IErMin= 8 ErrMin= 1.39D-05 + ErrMax= 1.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-09 BMatP= 3.41D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.236D-03 0.411D-03 0.805D-03 0.301D-02-0.335D-01-0.116D+00 + Coeff-Com: 0.249D+00 0.896D+00 + Coeff: -0.236D-03 0.411D-03 0.805D-03 0.301D-02-0.335D-01-0.116D+00 + Coeff: 0.249D+00 0.896D+00 + Gap= 0.194 Goal= None Shift= 0.000 + RMSDP=1.92D-06 MaxDP=7.06D-05 DE=-5.46D-08 OVMax= 9.87D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -75.4163822062008 Delta-E= -0.000000009011 Rises=F Damp=F + DIIS: error= 1.73D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -75.4163822062008 IErMin= 9 ErrMin= 1.73D-06 + ErrMax= 1.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-10 BMatP= 5.15D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.995D-04 0.185D-03 0.358D-04 0.295D-03 0.322D-02-0.782D-03 + Coeff-Com: -0.635D-01-0.260D-01 0.109D+01 + Coeff: -0.995D-04 0.185D-03 0.358D-04 0.295D-03 0.322D-02-0.782D-03 + Coeff: -0.635D-01-0.260D-01 0.109D+01 + Gap= 0.194 Goal= None Shift= 0.000 + RMSDP=2.50D-07 MaxDP=8.91D-06 DE=-9.01D-09 OVMax= 7.93D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -75.4163822064158 Delta-E= -0.000000000215 Rises=F Damp=F + DIIS: error= 3.77D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -75.4163822064158 IErMin=10 ErrMin= 3.77D-07 + ErrMax= 3.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-12 BMatP= 1.23D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.287D-04 0.542D-04 0.564D-04-0.452D-03 0.583D-03 0.668D-02 + Coeff-Com: -0.846D-02-0.345D-01-0.727D-01 0.111D+01 + Coeff: -0.287D-04 0.542D-04 0.564D-04-0.452D-03 0.583D-03 0.668D-02 + Coeff: -0.846D-02-0.345D-01-0.727D-01 0.111D+01 + Gap= 0.194 Goal= None Shift= 0.000 + RMSDP=3.82D-08 MaxDP=6.70D-07 DE=-2.15D-10 OVMax= 1.54D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -75.4163822064252 Delta-E= -0.000000000009 Rises=F Damp=F + DIIS: error= 1.14D-07 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -75.4163822064252 IErMin=11 ErrMin= 1.14D-07 + ErrMax= 1.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-13 BMatP= 6.04D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.112D-05 0.194D-05 0.720D-05-0.213D-04-0.196D-03-0.974D-04 + Coeff-Com: 0.197D-02 0.621D-02-0.256D-01-0.173D+00 0.119D+01 + Coeff: -0.112D-05 0.194D-05 0.720D-05-0.213D-04-0.196D-03-0.974D-04 + Coeff: 0.197D-02 0.621D-02-0.256D-01-0.173D+00 0.119D+01 + Gap= 0.194 Goal= None Shift= 0.000 + RMSDP=1.01D-08 MaxDP=2.57D-07 DE=-9.35D-12 OVMax= 4.29D-07 + + Cycle 12 Pass 1 IDiag 1: + E= -75.4163822064256 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 6.61D-09 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -75.4163822064256 IErMin=12 ErrMin= 6.61D-09 + ErrMax= 6.61D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-15 BMatP= 2.92D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.110D-06 0.183D-06-0.316D-06 0.368D-05-0.288D-05-0.669D-04 + Coeff-Com: -0.220D-04 0.215D-03 0.263D-02-0.348D-02-0.768D-01 0.108D+01 + Coeff: -0.110D-06 0.183D-06-0.316D-06 0.368D-05-0.288D-05-0.669D-04 + Coeff: -0.220D-04 0.215D-03 0.263D-02-0.348D-02-0.768D-01 0.108D+01 + Gap= 0.194 Goal= None Shift= 0.000 + RMSDP=8.19D-10 MaxDP=2.57D-08 DE=-3.98D-13 OVMax= 2.24D-08 + + SCF Done: E(ROHF) = -75.4163822064 A.U. after 12 cycles + NFock= 12 Conv=0.82D-09 -V/T= 2.0011 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 7.533339705903D+01 PE=-1.879402955153D+02 EE= 3.285359051916D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Fri Apr 5 09:03:12 2019, MaxMem= 13421772800 cpu: 15.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 1.07D-04 + Largest core mixing into a valence orbital is 1.50D-05 + Largest valence mixing into a core orbital is 1.25D-04 + Largest core mixing into a valence orbital is 3.04D-05 + Range of M.O.s used for correlation: 2 69 + NBasis= 69 NAE= 5 NBE= 4 NFC= 1 NFV= 0 + NROrb= 68 NOA= 4 NOB= 3 NVA= 64 NVB= 65 + + **** Warning!!: The largest alpha MO coefficient is 0.13407040D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.13516450D+02 + + Singles contribution to E2= -0.3367241213D-02 + Leave Link 801 at Fri Apr 5 09:03:12 2019, MaxMem= 13421772800 cpu: 7.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 4 LenV= 13421462418 + LASXX= 152996 LTotXX= 152996 LenRXX= 152996 + LTotAB= 162102 MaxLAS= 881280 LenRXY= 881280 + NonZer= 931872 LenScr= 1966080 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 3000356 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 2 MOrb= 3 LenV= 13421462418 + LASXX= 116724 LTotXX= 116724 LenRXX= 660960 + LTotAB= 109558 MaxLAS= 660960 LenRXY= 109558 + NonZer= 698904 LenScr= 1441792 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2212310 + MaxDsk= -1 SrtSym= F ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.7514428459D-02 E2= -0.3283895298D-01 + alpha-beta T2 = 0.3512705050D-01 E2= -0.1587222865D+00 + beta-beta T2 = 0.3693273062D-02 E2= -0.1535475915D-01 + ANorm= 0.1023500229D+01 + E2 = -0.2102832398D+00 EUMP2 = -0.75626665446225D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.75416382206D+02 E(PMP2)= -0.75626665446D+02 + Leave Link 804 at Fri Apr 5 09:03:13 2019, MaxMem= 13421772800 cpu: 18.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 1 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=4865973. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 2415 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + MP4(R+Q)= 0.14835502D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 2.1604701D-02 conv= 1.00D-05. + RLE energy= -0.2069649488 + E3= -0.11478208D-01 EROMP3= -0.75638143654D+02 + E4(SDQ)= -0.11843546D-02 ROMP4(SDQ)= -0.75639328008D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.20691021 E(Corr)= -75.623292415 + NORM(A)= 0.10225417D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.2014695D-01 conv= 1.00D-05. + RLE energy= -0.2092255371 + DE(Corr)= -0.21817520 E(CORR)= -75.634557410 Delta=-1.13D-02 + NORM(A)= 0.10230851D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.0205663D-01 conv= 1.00D-05. + RLE energy= -0.2135373381 + DE(Corr)= -0.21892219 E(CORR)= -75.635304399 Delta=-7.47D-04 + NORM(A)= 0.10244584D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 7.4370424D-02 conv= 1.00D-05. + RLE energy= -0.2306022147 + DE(Corr)= -0.22009396 E(CORR)= -75.636476166 Delta=-1.17D-03 + NORM(A)= 0.10323042D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 5.6456746D-02 conv= 1.00D-05. + RLE energy= -0.2223554289 + DE(Corr)= -0.22544633 E(CORR)= -75.641828539 Delta=-5.35D-03 + NORM(A)= 0.10281925D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 7.1398119D-03 conv= 1.00D-05. + RLE energy= -0.2231949332 + DE(Corr)= -0.22291537 E(CORR)= -75.639297579 Delta= 2.53D-03 + NORM(A)= 0.10286330D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 8.5709622D-04 conv= 1.00D-05. + RLE energy= -0.2231857997 + DE(Corr)= -0.22318913 E(CORR)= -75.639571335 Delta=-2.74D-04 + NORM(A)= 0.10286307D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 3.3247969D-04 conv= 1.00D-05. + RLE energy= -0.2231873955 + DE(Corr)= -0.22318895 E(CORR)= -75.639571153 Delta= 1.82D-07 + NORM(A)= 0.10286273D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.2729036D-04 conv= 1.00D-05. + RLE energy= -0.2231876486 + DE(Corr)= -0.22318697 E(CORR)= -75.639569178 Delta= 1.98D-06 + NORM(A)= 0.10286271D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 5.0436309D-05 conv= 1.00D-05. + RLE energy= -0.2231877050 + DE(Corr)= -0.22318756 E(CORR)= -75.639569766 Delta=-5.89D-07 + NORM(A)= 0.10286271D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.9066621D-05 conv= 1.00D-05. + RLE energy= -0.2231876596 + DE(Corr)= -0.22318759 E(CORR)= -75.639569792 Delta=-2.56D-08 + NORM(A)= 0.10286272D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 7.9214078D-06 conv= 1.00D-05. + RLE energy= -0.2231877285 + DE(Corr)= -0.22318771 E(CORR)= -75.639569912 Delta=-1.20D-07 + NORM(A)= 0.10286273D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 3.3854485D-06 conv= 1.00D-05. + RLE energy= -0.2231877226 + DE(Corr)= -0.22318771 E(CORR)= -75.639569917 Delta=-4.95D-09 + NORM(A)= 0.10286274D+01 + CI/CC converged in 13 iterations to DelEn=-4.95D-09 Conv= 1.00D-07 ErrA1= 3.39D-06 Conv= 1.00D-05 + Largest amplitude= 2.27D-02 + Time for triples= 3156.20 seconds. + T4(CCSD)= -0.61560963D-02 + T5(CCSD)= 0.17910744D-03 + CCSD(T)= -0.75645546905D+02 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 09:05:41 2019, MaxMem= 13421772800 cpu: 3411.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SG) (SG) (SG) (PI) (PI) + Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (?A) + (?A) (?A) (PI) (PI) (PI) (?B) (PI) (?B) (?B) (?B) + (PI) (SG) (PI) (PI) (PI) (SG) (?C) (PHI) (PHI) + (DLTA) (DLTA) (PI) (PI) (?C) (?C) (?C) (?C) (PI) + (PI) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) + (SG) (PI) (PI) (?D) (PHI) (PHI) (?D) (?D) (DLTA) + (DLTA) (PI) (PI) (PI) (PI) (SG) (SG) (SG) + Unable to determine electronic state: partially filled degenerate orbitals. + Alpha occ. eigenvalues -- -20.63955 -1.37752 -0.67985 -0.64678 -0.55669 + Alpha virt. eigenvalues -- 0.02972 0.13654 0.15324 0.16251 0.18323 + Alpha virt. eigenvalues -- 0.26181 0.26825 0.27445 0.42570 0.62740 + Alpha virt. eigenvalues -- 0.63775 0.64613 0.71385 0.72715 0.85572 + Alpha virt. eigenvalues -- 0.87328 0.88218 0.92845 0.93684 0.93780 + Alpha virt. eigenvalues -- 0.98090 0.99814 1.00740 1.49245 1.51016 + Alpha virt. eigenvalues -- 1.69832 2.02153 2.04297 2.04298 2.09878 + Alpha virt. eigenvalues -- 2.10019 2.25130 2.28622 2.31781 2.31900 + Alpha virt. eigenvalues -- 2.45257 2.48142 2.72874 2.76518 3.56691 + Alpha virt. eigenvalues -- 4.01943 4.02348 4.02363 4.07648 4.29519 + Alpha virt. eigenvalues -- 4.30713 4.62929 5.09397 5.23773 5.27549 + Alpha virt. eigenvalues -- 6.13825 6.43384 6.43386 6.59292 6.59406 + Alpha virt. eigenvalues -- 6.96901 6.97001 7.12204 7.16389 7.17059 + Alpha virt. eigenvalues -- 7.22713 7.35360 7.67817 12.78959 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O O O + Eigenvalues -- -20.63955 -1.37752 -0.67985 -0.64678 -0.55669 + 1 1 O 1S 0.97690 -0.20792 -0.06360 0.00000 0.00000 + 2 2S -0.00945 0.51293 0.17538 0.00000 0.00000 + 3 3S 0.04328 0.14337 0.05258 0.00000 0.00000 + 4 4S 0.00239 0.32791 0.26256 0.00000 0.00000 + 5 5S 0.00027 0.03055 0.04667 0.00000 0.00000 + 6 6PX 0.00000 0.00000 0.00000 0.00000 0.38042 + 7 6PY 0.00000 0.00000 0.00000 0.36637 0.00000 + 8 6PZ -0.00164 -0.04659 0.30187 0.00000 0.00000 + 9 7PX 0.00000 0.00000 0.00000 0.00000 0.49034 + 10 7PY 0.00000 0.00000 0.00000 0.46489 0.00000 + 11 7PZ 0.00175 -0.06457 0.36836 0.00000 0.00000 + 12 8PX 0.00000 0.00000 0.00000 0.00000 0.30820 + 13 8PY 0.00000 0.00000 0.00000 0.33761 0.00000 + 14 8PZ -0.00088 -0.02659 0.19217 0.00000 0.00000 + 15 9PX 0.00000 0.00000 0.00000 0.00000 0.01536 + 16 9PY 0.00000 0.00000 0.00000 0.03268 0.00000 + 17 9PZ -0.00028 -0.00459 0.00891 0.00000 0.00000 + 18 10D 0 0.00008 0.00454 -0.01028 0.00000 0.00000 + 19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00518 + 20 10D-1 0.00000 0.00000 0.00000 -0.00494 0.00000 + 21 10D+2 -0.00014 -0.00059 -0.00005 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 -0.00052 0.01207 -0.01909 0.00000 0.00000 + 24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.01324 + 25 11D-1 0.00000 0.00000 0.00000 -0.01248 0.00000 + 26 11D+2 -0.00017 -0.00096 0.00010 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 0.00051 0.00243 0.00209 0.00000 0.00000 + 29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00583 + 30 12D-1 0.00000 0.00000 0.00000 -0.00554 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V V V V + Eigenvalues -- 0.02972 0.13654 0.15324 0.16251 0.18323 + 1 1 O 1S -0.02048 0.00672 0.00000 0.00000 0.05141 + 2 2S 0.05438 -0.05763 0.00000 0.00000 -0.12157 + 3 3S 0.01266 -0.01577 0.00000 0.00000 -0.05441 + 4 4S 0.51595 1.28917 0.00000 0.00000 0.74430 + 5 5S 1.89896 5.01892 0.00000 0.00000 3.31106 + 6 6PX 0.00000 0.00000 -0.08232 0.00000 0.00000 + 7 6PY 0.00000 0.00000 0.00000 -0.09537 0.00000 + 8 6PZ -0.03045 0.09776 0.00000 0.00000 0.03390 + 9 7PX 0.00000 0.00000 -0.05913 0.00000 0.00000 + 10 7PY 0.00000 0.00000 0.00000 -0.07157 0.00000 + 11 7PZ -0.07139 0.02766 0.00000 0.00000 -0.02429 + 12 8PX 0.00000 0.00000 -0.21265 0.00000 0.00000 + 13 8PY 0.00000 0.00000 0.00000 -0.22144 0.00000 + 14 8PZ -0.41022 -0.47211 0.00000 0.00000 -0.76142 + 15 9PX 0.00000 0.00000 1.45512 0.00000 0.00000 + 16 9PY 0.00000 0.00000 0.00000 1.46454 0.00000 + 17 9PZ -0.37950 -2.03920 0.00000 0.00000 0.56091 + 18 10D 0 -0.00112 -0.00040 0.00000 0.00000 -0.00364 + 19 10D+1 0.00000 0.00000 -0.00190 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+ 57 7PX 0.00001 0.00000 0.00000 0.00011 0.00000 + 58 7PY 0.00000 0.00006 0.00000 0.00000 0.00056 + 59 7PZ 0.00000 0.00000 -0.00006 0.00000 0.00000 + 60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 56 57 58 59 60 + 56 6PZ 0.00337 + 57 7PX 0.00000 0.00006 + 58 7PY 0.00000 0.00000 0.00052 + 59 7PZ -0.00023 0.00000 0.00000 0.00020 + 60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00010 + 61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 + 67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 61 62 63 64 65 + 61 8D+1 0.00002 + 62 8D-1 0.00000 0.00005 + 63 8D+2 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 9D+1 0.00001 0.00000 0.00000 0.00000 0.00000 + 67 9D-1 0.00000 0.00003 0.00000 0.00000 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 66 67 68 69 + 66 9D+1 0.00005 + 67 9D-1 0.00000 0.00010 + 68 9D+2 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 + Gross orbital populations: + Total Alpha Beta Spin + 1 1 O 1S 1.96291 0.98146 0.98146 0.00000 + 2 2S 1.04407 0.52203 0.52203 0.00000 + 3 3S 0.24729 0.12365 0.12365 0.00000 + 4 4S 0.67184 0.33592 0.33592 0.00000 + 5 5S 0.04364 0.02182 0.02182 0.00000 + 6 6PX 0.28313 0.28313 0.00000 0.28313 + 7 6PY 0.52968 0.26484 0.26484 0.00000 + 8 6PZ 0.38809 0.19405 0.19405 0.00000 + 9 7PX 0.46129 0.46129 0.00000 0.46129 + 10 7PY 0.86807 0.43404 0.43404 0.00000 + 11 7PZ 0.67130 0.33565 0.33565 0.00000 + 12 8PX 0.22816 0.22816 0.00000 0.22816 + 13 8PY 0.51938 0.25969 0.25969 0.00000 + 14 8PZ 0.30793 0.15397 0.15397 0.00000 + 15 9PX 0.00527 0.00527 0.00000 0.00527 + 16 9PY 0.02489 0.01244 0.01244 0.00000 + 17 9PZ 0.00762 0.00381 0.00381 0.00000 + 18 10D 0 0.00151 0.00075 0.00075 0.00000 + 19 10D+1 0.00009 0.00009 0.00000 0.00009 + 20 10D-1 0.00018 0.00009 0.00009 0.00000 + 21 10D+2 0.00000 0.00000 0.00000 0.00000 + 22 10D-2 0.00000 0.00000 0.00000 0.00000 + 23 11D 0 0.00844 0.00422 0.00422 0.00000 + 24 11D+1 0.00050 0.00050 0.00000 0.00050 + 25 11D-1 0.00099 0.00050 0.00050 0.00000 + 26 11D+2 0.00001 0.00000 0.00000 0.00000 + 27 11D-2 0.00000 0.00000 0.00000 0.00000 + 28 12D 0 -0.00035 -0.00017 -0.00017 0.00000 + 29 12D+1 0.00020 0.00020 0.00000 0.00020 + 30 12D-1 0.00044 0.00022 0.00022 0.00000 + 31 12D+2 0.00002 0.00001 0.00001 0.00000 + 32 12D-2 0.00000 0.00000 0.00000 0.00000 + 33 13F 0 0.00035 0.00018 0.00018 0.00000 + 34 13F+1 0.00000 0.00000 0.00000 0.00000 + 35 13F-1 0.00005 0.00003 0.00003 0.00000 + 36 13F+2 0.00001 0.00000 0.00000 0.00000 + 37 13F-2 0.00000 0.00000 0.00000 0.00000 + 38 13F+3 0.00004 0.00004 0.00000 0.00004 + 39 13F-3 0.00002 0.00001 0.00001 0.00000 + 40 14F 0 0.00035 0.00017 0.00017 0.00000 + 41 14F+1 -0.00002 -0.00002 0.00000 -0.00002 + 42 14F-1 0.00003 0.00001 0.00001 0.00000 + 43 14F+2 0.00001 0.00000 0.00000 0.00000 + 44 14F-2 0.00000 0.00000 0.00000 0.00000 + 45 14F+3 0.00004 0.00004 0.00000 0.00004 + 46 14F-3 0.00002 0.00001 0.00001 0.00000 + 47 2 H 1S 0.24506 0.12253 0.12253 0.00000 + 48 2S 0.38358 0.19179 0.19179 0.00000 + 49 3S 0.00293 0.00147 0.00147 0.00000 + 50 4S -0.00127 -0.00064 -0.00064 0.00000 + 51 5PX 0.00189 0.00189 0.00000 0.00189 + 52 5PY 0.00431 0.00215 0.00215 0.00000 + 53 5PZ 0.01246 0.00623 0.00623 0.00000 + 54 6PX 0.01124 0.01124 0.00000 0.01124 + 55 6PY 0.02759 0.01379 0.01379 0.00000 + 56 6PZ 0.00685 0.00343 0.00343 0.00000 + 57 7PX 0.00310 0.00310 0.00000 0.00310 + 58 7PY 0.01406 0.00703 0.00703 0.00000 + 59 7PZ -0.00676 -0.00338 -0.00338 0.00000 + 60 8D 0 0.00227 0.00113 0.00113 0.00000 + 61 8D+1 0.00131 0.00131 0.00000 0.00131 + 62 8D-1 0.00282 0.00141 0.00141 0.00000 + 63 8D+2 0.00000 0.00000 0.00000 0.00000 + 64 8D-2 0.00000 0.00000 0.00000 0.00000 + 65 9D 0 -0.00017 -0.00009 -0.00009 0.00000 + 66 9D+1 0.00376 0.00376 0.00000 0.00376 + 67 9D-1 0.00748 0.00374 0.00374 0.00000 + 68 9D+2 0.00000 0.00000 0.00000 0.00000 + 69 9D-2 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 O 8.038529 0.238965 + 2 H 0.238965 0.483541 + Atomic-Atomic Spin Densities. + 1 2 + 1 O 0.958824 0.019878 + 2 H 0.019878 0.001421 + Mulliken charges and spin densities: + 1 2 + 1 O -0.277494 0.978702 + 2 H 0.277494 0.021298 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 O 0.000000 1.000000 + Electronic spatial extent (au): = 15.4236 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -1.7663 Tot= 1.7663 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -5.4370 YY= -6.7263 ZZ= -4.5139 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.1221 YY= -1.1672 ZZ= 1.0452 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -2.0780 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.1639 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.2297 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -3.8226 YYYY= -5.8245 ZZZZ= -5.3496 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -1.6082 XXZZ= -1.7860 YYZZ= -2.1438 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 4.336925730687D+00 E-N=-1.879402954887D+02 KE= 7.533339705903D+01 + Symmetry A1 KE= 6.815789903626D+01 + Symmetry A2 KE= 3.342716029025D-36 + Symmetry B1 KE= 2.493750081862D+00 + Symmetry B2 KE= 4.681747940909D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -20.639554 29.203811 + 2 O -1.377519 2.784153 + 3 O -0.679854 2.090985 + 4 O -0.646776 2.340874 + 5 O -0.556688 2.493750 + 6 V 0.029716 0.089426 + 7 V 0.136539 0.299782 + 8 V 0.153245 0.245199 + 9 V 0.162511 0.280083 + 10 V 0.183232 0.391980 + 11 V 0.261810 0.408784 + 12 V 0.268249 0.335450 + 13 V 0.274446 0.346604 + 14 V 0.425697 1.049118 + 15 V 0.627399 0.890300 + 16 V 0.637749 0.715605 + 17 V 0.646133 0.803393 + 18 V 0.713847 0.831545 + 19 V 0.727148 0.832731 + 20 V 0.855718 1.404903 + 21 V 0.873275 1.098617 + 22 V 0.882178 1.427748 + 23 V 0.928452 1.635605 + 24 V 0.936840 0.983536 + 25 V 0.937798 1.015916 + 26 V 0.980896 1.506780 + 27 V 0.998140 1.788952 + 28 V 1.007401 1.585275 + 29 V 1.492447 1.814268 + 30 V 1.510158 1.817560 + 31 V 1.698317 2.604425 + 32 V 2.021532 3.172874 + 33 V 2.042973 2.154481 + 34 V 2.042983 2.154455 + 35 V 2.098775 2.683155 + 36 V 2.100192 2.682506 + 37 V 2.251299 2.652537 + 38 V 2.286225 2.652196 + 39 V 2.317811 2.483069 + 40 V 2.318998 2.473006 + 41 V 2.452567 3.365556 + 42 V 2.481420 3.472395 + 43 V 2.728735 3.170122 + 44 V 2.765183 3.168069 + 45 V 3.566913 4.639006 + 46 V 4.019427 4.359773 + 47 V 4.023484 4.359824 + 48 V 4.023632 8.158649 + 49 V 4.076481 8.120058 + 50 V 4.295186 5.012937 + 51 V 4.307126 5.032337 + 52 V 4.629285 7.755169 + 53 V 5.093975 6.761099 + 54 V 5.237730 6.825445 + 55 V 5.275487 6.847399 + 56 V 6.138246 9.084130 + 57 V 6.433840 7.405502 + 58 V 6.433864 7.405696 + 59 V 6.592919 7.618521 + 60 V 6.594063 7.626704 + 61 V 6.969010 9.553338 + 62 V 6.970009 9.552796 + 63 V 7.122040 8.202168 + 64 V 7.163893 8.201778 + 65 V 7.170594 9.781650 + 66 V 7.227126 9.782524 + 67 V 7.353604 10.194651 + 68 V 7.678172 11.455454 + 69 V 12.789593 32.522293 + Total kinetic energy from orbitals= 7.782714714089D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 O(17) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 3.805544 -1.908783 -1.896761 + 2 Atom -0.029322 -0.118373 0.147695 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -1.9088 138.118 49.284 46.071 0.0000 1.0000 0.0000 + 1 O(17) Bbb -1.8968 137.248 48.974 45.781 0.0000 0.0000 1.0000 + Bcc 3.8055 -275.366 -98.258 -91.852 1.0000 0.0000 0.0000 + + Baa -0.1184 -63.158 -22.536 -21.067 0.0000 1.0000 0.0000 + 2 H(1) Bbb -0.0293 -15.645 -5.582 -5.219 1.0000 0.0000 0.0000 + Bcc 0.1477 78.803 28.119 26.286 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 09:05:41 2019, MaxMem= 13421772800 cpu: 8.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\H1O1(2)\LOOS\05-Apr-2 + 019\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,2\O\H,1,0.9761 + 3331\\Version=ES64L-G09RevD.01\HF=-75.4163822\MP2=-75.6266654\MP3=-75. + 6381437\PUHF=-75.4163822\PMP2-0=-75.6266654\MP4SDQ=-75.639328\CCSD=-75 + .6395699\CCSD(T)=-75.6455469\RMSD=8.192e-10\PG=C*V [C*(H1O1)]\\@ + + + In the race for quality, there is no finish line. + -- David T. Kearns + Job cpu time: 0 days 0 hours 57 minutes 57.7 seconds. + File lengths (MBytes): RWF= 99 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 09:05:41 2019. diff --git a/G09/Large_core/Molecules/avtz/P2.out b/G09/Large_core/Molecules/avtz/P2.out new file mode 100644 index 0000000..ff1277a --- /dev/null +++ b/G09/Large_core/Molecules/avtz/P2.out @@ -0,0 +1,6331 @@ + Entering Gaussian System, Link 0=g09 + Input=P2.inp + Output=P2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-133312.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 133313. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 09:05:42 2019, MaxMem= 13421772800 cpu: 1.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + P + P 1 PP + Variables: + PP 1.89532 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 31 31 + AtmWgt= 30.9737634 30.9737634 + NucSpn= 1 1 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 1.1316000 1.1316000 + AtZNuc= 15.0000000 15.0000000 + Leave Link 101 at Fri Apr 5 09:05:42 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 15 0 0.000000 0.000000 0.000000 + 2 15 0 0.000000 0.000000 1.895316 + --------------------------------------------------------------------- + Stoichiometry P2 + Framework group D*H[C*(P.P)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 15 0 0.000000 0.000000 0.947658 + 2 15 0 0.000000 0.000000 -0.947658 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 9.0842665 9.0842665 + Leave Link 202 at Fri Apr 5 09:05:42 2019, MaxMem= 13421772800 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 24 primitive shells out of 128 were deleted. + AO basis set (Overlap normalization): + Atom P1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 1.790814276611 + 0.3124000000D+06 0.5764091004D-04 + 0.4680000000D+05 0.4478410293D-03 + 0.1065000000D+05 0.2346978532D-02 + 0.3018000000D+04 0.9772573146D-02 + 0.9868000000D+03 0.3411096726D-01 + 0.3574000000D+03 0.1000955474D+00 + 0.1396000000D+03 0.2340950740D+00 + 0.5763000000D+02 0.3818858240D+00 + 0.2460000000D+02 0.3174111914D+00 + 0.1012000000D+02 0.7089576183D-01 + 0.1805000000D+01 0.4038263680D-02 + Atom P1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 1.790814276611 + 0.3018000000D+04 -0.1081317431D-04 + 0.9868000000D+03 -0.2023738393D-03 + 0.3574000000D+03 -0.1662574110D-02 + 0.1396000000D+03 -0.1076395590D-01 + 0.5763000000D+02 -0.4608972279D-01 + 0.2460000000D+02 -0.1034635888D+00 + 0.1012000000D+02 0.5591776592D-01 + 0.4283000000D+01 0.5310306353D+00 + 0.1805000000D+01 0.5202543715D+00 + Atom P1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 1.790814276611 + 0.3018000000D+04 -0.1892550663D-05 + 0.9868000000D+03 0.5428187278D-05 + 0.1396000000D+03 0.2660144015D-03 + 0.5763000000D+02 0.9877977341D-03 + 0.2460000000D+02 0.4720659090D-02 + 0.1012000000D+02 -0.3298171869D-02 + 0.4283000000D+01 -0.7260629942D-01 + 0.1805000000D+01 -0.3366220404D+00 + 0.2782000000D+00 0.1153296401D+01 + Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.790814276611 + 0.6158000000D+00 0.1000000000D+01 + Atom P1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.790814276611 + 0.1055000000D+00 0.1000000000D+01 + Atom P1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 1.790814276611 + 0.4090000000D-01 0.1000000000D+01 + Atom P1 Shell 7 P 6 bf 7 - 9 0.000000000000 0.000000000000 1.790814276611 + 0.5049000000D+03 0.2432259834D-02 + 0.1194000000D+03 0.1929407536D-01 + 0.3796000000D+02 0.8841910987D-01 + 0.1395000000D+02 0.2545303458D+00 + 0.5457000000D+01 0.4398877607D+00 + 0.2177000000D+01 0.3832874854D+00 + Atom P1 Shell 8 P 6 bf 10 - 12 0.000000000000 0.000000000000 1.790814276611 + 0.1194000000D+03 -0.9580976701D-04 + 0.3796000000D+02 -0.7898985479D-03 + 0.1395000000D+02 -0.6425118319D-02 + 0.5457000000D+01 -0.1491216401D-01 + 0.2177000000D+01 -0.3173538774D-01 + 0.2877000000D+00 0.1011555363D+01 + Atom P1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 1.790814276611 + 0.8010000000D+00 0.1000000000D+01 + Atom P1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 1.790814276611 + 0.9714000000D-01 0.1000000000D+01 + Atom P1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 1.790814276611 + 0.3070000000D-01 0.1000000000D+01 + Atom P1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 1.790814276611 + 0.2160000000D+00 0.1000000000D+01 + Atom P1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 1.790814276611 + 0.6520000000D+00 0.1000000000D+01 + Atom P1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 1.790814276611 + 0.7750000000D-01 0.1000000000D+01 + Atom P1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 1.790814276611 + 0.4520000000D+00 0.1000000000D+01 + Atom P1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 1.790814276611 + 0.1650000000D+00 0.1000000000D+01 + Atom P2 Shell 17 S 11 bf 51 - 51 0.000000000000 0.000000000000 -1.790814276611 + 0.3124000000D+06 0.5764091004D-04 + 0.4680000000D+05 0.4478410293D-03 + 0.1065000000D+05 0.2346978532D-02 + 0.3018000000D+04 0.9772573146D-02 + 0.9868000000D+03 0.3411096726D-01 + 0.3574000000D+03 0.1000955474D+00 + 0.1396000000D+03 0.2340950740D+00 + 0.5763000000D+02 0.3818858240D+00 + 0.2460000000D+02 0.3174111914D+00 + 0.1012000000D+02 0.7089576183D-01 + 0.1805000000D+01 0.4038263680D-02 + Atom P2 Shell 18 S 9 bf 52 - 52 0.000000000000 0.000000000000 -1.790814276611 + 0.3018000000D+04 -0.1081317431D-04 + 0.9868000000D+03 -0.2023738393D-03 + 0.3574000000D+03 -0.1662574110D-02 + 0.1396000000D+03 -0.1076395590D-01 + 0.5763000000D+02 -0.4608972279D-01 + 0.2460000000D+02 -0.1034635888D+00 + 0.1012000000D+02 0.5591776592D-01 + 0.4283000000D+01 0.5310306353D+00 + 0.1805000000D+01 0.5202543715D+00 + Atom P2 Shell 19 S 9 bf 53 - 53 0.000000000000 0.000000000000 -1.790814276611 + 0.3018000000D+04 -0.1892550663D-05 + 0.9868000000D+03 0.5428187278D-05 + 0.1396000000D+03 0.2660144015D-03 + 0.5763000000D+02 0.9877977341D-03 + 0.2460000000D+02 0.4720659090D-02 + 0.1012000000D+02 -0.3298171869D-02 + 0.4283000000D+01 -0.7260629942D-01 + 0.1805000000D+01 -0.3366220404D+00 + 0.2782000000D+00 0.1153296401D+01 + Atom P2 Shell 20 S 1 bf 54 - 54 0.000000000000 0.000000000000 -1.790814276611 + 0.6158000000D+00 0.1000000000D+01 + Atom P2 Shell 21 S 1 bf 55 - 55 0.000000000000 0.000000000000 -1.790814276611 + 0.1055000000D+00 0.1000000000D+01 + Atom P2 Shell 22 S 1 bf 56 - 56 0.000000000000 0.000000000000 -1.790814276611 + 0.4090000000D-01 0.1000000000D+01 + Atom P2 Shell 23 P 6 bf 57 - 59 0.000000000000 0.000000000000 -1.790814276611 + 0.5049000000D+03 0.2432259834D-02 + 0.1194000000D+03 0.1929407536D-01 + 0.3796000000D+02 0.8841910987D-01 + 0.1395000000D+02 0.2545303458D+00 + 0.5457000000D+01 0.4398877607D+00 + 0.2177000000D+01 0.3832874854D+00 + Atom P2 Shell 24 P 6 bf 60 - 62 0.000000000000 0.000000000000 -1.790814276611 + 0.1194000000D+03 -0.9580976701D-04 + 0.3796000000D+02 -0.7898985479D-03 + 0.1395000000D+02 -0.6425118319D-02 + 0.5457000000D+01 -0.1491216401D-01 + 0.2177000000D+01 -0.3173538774D-01 + 0.2877000000D+00 0.1011555363D+01 + Atom P2 Shell 25 P 1 bf 63 - 65 0.000000000000 0.000000000000 -1.790814276611 + 0.8010000000D+00 0.1000000000D+01 + Atom P2 Shell 26 P 1 bf 66 - 68 0.000000000000 0.000000000000 -1.790814276611 + 0.9714000000D-01 0.1000000000D+01 + Atom P2 Shell 27 P 1 bf 69 - 71 0.000000000000 0.000000000000 -1.790814276611 + 0.3070000000D-01 0.1000000000D+01 + Atom P2 Shell 28 D 1 bf 72 - 76 0.000000000000 0.000000000000 -1.790814276611 + 0.2160000000D+00 0.1000000000D+01 + Atom P2 Shell 29 D 1 bf 77 - 81 0.000000000000 0.000000000000 -1.790814276611 + 0.6520000000D+00 0.1000000000D+01 + Atom P2 Shell 30 D 1 bf 82 - 86 0.000000000000 0.000000000000 -1.790814276611 + 0.7750000000D-01 0.1000000000D+01 + Atom P2 Shell 31 F 1 bf 87 - 93 0.000000000000 0.000000000000 -1.790814276611 + 0.4520000000D+00 0.1000000000D+01 + Atom P2 Shell 32 F 1 bf 94 - 100 0.000000000000 0.000000000000 -1.790814276611 + 0.1650000000D+00 0.1000000000D+01 + There are 26 symmetry adapted cartesian basis functions of AG symmetry. + There are 5 symmetry adapted cartesian basis functions of B1G symmetry. + There are 14 symmetry adapted cartesian basis functions of B2G symmetry. + There are 14 symmetry adapted cartesian basis functions of B3G symmetry. + There are 5 symmetry adapted cartesian basis functions of AU symmetry. + There are 26 symmetry adapted cartesian basis functions of B1U symmetry. + There are 14 symmetry adapted cartesian basis functions of B2U symmetry. + There are 14 symmetry adapted cartesian basis functions of B3U symmetry. + There are 21 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of B1G symmetry. + There are 12 symmetry adapted basis functions of B2G symmetry. + There are 12 symmetry adapted basis functions of B3G symmetry. + There are 5 symmetry adapted basis functions of AU symmetry. + There are 21 symmetry adapted basis functions of B1U symmetry. + There are 12 symmetry adapted basis functions of B2U symmetry. + There are 12 symmetry adapted basis functions of B3U symmetry. + 100 basis functions, 230 primitive gaussians, 118 cartesian basis functions + 15 alpha electrons 15 beta electrons + nuclear repulsion energy 62.8205847303 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 09:05:42 2019, MaxMem= 13421772800 cpu: 1.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 100 RedAO= T EigKep= 2.16D-04 NBF= 21 5 12 12 5 21 12 12 + NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 21 5 12 12 5 21 12 12 + Leave Link 302 at Fri Apr 5 09:05:42 2019, MaxMem= 13421772800 cpu: 4.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 09:05:42 2019, MaxMem= 13421772800 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 3.07D-02 ExpMax= 3.12D+05 ExpMxC= 9.87D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -680.815743906120 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) + (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) + Virtual (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (DLTG) + (DLTG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) + (DLTU) (DLTU) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) + (DLTG) (SGG) (PIU) (PIU) (SGG) (PHIU) (PHIU) (DLTU) + (DLTU) (SGU) (PIG) (PIG) (SGG) (PIG) (PIG) (DLTG) + (DLTG) (PHIG) (PHIG) (SGU) (PIU) (PIU) (DLTU) + (DLTU) (SGU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) + (DLTG) (DLTG) (SGG) (DLTU) (DLTU) (DLTG) (DLTG) + (SGU) (PHIU) (PHIU) (PIG) (PIG) (PIU) (PIU) (PHIG) + (PHIG) (SGG) (DLTU) (DLTU) (PIU) (PIU) (PIG) (PIG) + (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Fri Apr 5 09:05:42 2019, MaxMem= 13421772800 cpu: 5.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=14858675. + IVT= 64350 IEndB= 64350 NGot= 13421772800 MDV= 13418419357 + LenX= 13418419357 LenY= 13418404992 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -681.433751402141 + DIIS: error= 4.58D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -681.433751402141 IErMin= 1 ErrMin= 4.58D-02 + ErrMax= 4.58D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-01 BMatP= 1.83D-01 + IDIUse=3 WtCom= 5.42D-01 WtEn= 4.58D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.382 Goal= None Shift= 0.000 + GapD= 0.382 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=3.13D-03 MaxDP=6.86D-02 OVMax= 7.21D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -681.462321624734 Delta-E= -0.028570222593 Rises=F Damp=T + DIIS: error= 2.21D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -681.462321624734 IErMin= 2 ErrMin= 2.21D-02 + ErrMax= 2.21D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-02 BMatP= 1.83D-01 + IDIUse=3 WtCom= 7.79D-01 WtEn= 2.21D-01 + Coeff-Com: -0.938D+00 0.194D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.731D+00 0.173D+01 + Gap= 0.388 Goal= None Shift= 0.000 + RMSDP=1.59D-03 MaxDP=3.33D-02 DE=-2.86D-02 OVMax= 2.15D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -681.490501816236 Delta-E= -0.028180191502 Rises=F Damp=F + DIIS: error= 2.22D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -681.490501816236 IErMin= 3 ErrMin= 2.22D-03 + ErrMax= 2.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.78D-05 BMatP= 4.45D-02 + IDIUse=3 WtCom= 9.78D-01 WtEn= 2.22D-02 + Coeff-Com: -0.534D-01 0.968D-01 0.957D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.522D-01 0.946D-01 0.958D+00 + Gap= 0.385 Goal= None Shift= 0.000 + RMSDP=1.76D-04 MaxDP=2.63D-03 DE=-2.82D-02 OVMax= 6.64D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -681.490681794671 Delta-E= -0.000179978434 Rises=F Damp=F + DIIS: error= 5.20D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -681.490681794671 IErMin= 4 ErrMin= 5.20D-04 + ErrMax= 5.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.22D-06 BMatP= 9.78D-05 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.20D-03 + Coeff-Com: 0.381D-01-0.806D-01-0.636D-01 0.111D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.379D-01-0.801D-01-0.632D-01 0.111D+01 + Gap= 0.386 Goal= None Shift= 0.000 + RMSDP=4.56D-05 MaxDP=7.44D-04 DE=-1.80D-04 OVMax= 2.23D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -681.490707701769 Delta-E= -0.000025907098 Rises=F Damp=F + DIIS: error= 1.51D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -681.490707701769 IErMin= 5 ErrMin= 1.51D-04 + ErrMax= 1.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-07 BMatP= 9.22D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03 + Coeff-Com: -0.284D-02 0.795D-02-0.486D-01-0.250D+00 0.129D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.283D-02 0.794D-02-0.485D-01-0.250D+00 0.129D+01 + Gap= 0.386 Goal= None Shift= 0.000 + RMSDP=1.64D-05 MaxDP=2.72D-04 DE=-2.59D-05 OVMax= 9.93D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -681.490710182095 Delta-E= -0.000002480326 Rises=F Damp=F + DIIS: error= 3.14D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -681.490710182095 IErMin= 6 ErrMin= 3.14D-05 + ErrMax= 3.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-08 BMatP= 6.63D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.209D-03-0.205D-05 0.138D-01 0.186D-01-0.248D+00 0.122D+01 + Coeff: -0.209D-03-0.205D-05 0.138D-01 0.186D-01-0.248D+00 0.122D+01 + Gap= 0.386 Goal= None Shift= 0.000 + RMSDP=1.80D-06 MaxDP=1.85D-05 DE=-2.48D-06 OVMax= 1.72D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -681.490710239461 Delta-E= -0.000000057366 Rises=F Damp=F + DIIS: error= 8.72D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -681.490710239461 IErMin= 7 ErrMin= 8.72D-06 + ErrMax= 8.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.16D-10 BMatP= 1.47D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.271D-03-0.529D-03-0.213D-02 0.932D-02 0.372D-02-0.396D+00 + Coeff-Com: 0.139D+01 + Coeff: 0.271D-03-0.529D-03-0.213D-02 0.932D-02 0.372D-02-0.396D+00 + Coeff: 0.139D+01 + Gap= 0.386 Goal= None Shift= 0.000 + RMSDP=5.86D-07 MaxDP=7.74D-06 DE=-5.74D-08 OVMax= 5.75D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -681.490710243324 Delta-E= -0.000000003863 Rises=F Damp=F + DIIS: error= 3.72D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -681.490710243324 IErMin= 8 ErrMin= 3.72D-07 + ErrMax= 3.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-12 BMatP= 9.16D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.633D-04 0.125D-03 0.403D-03-0.216D-02 0.534D-03 0.865D-01 + Coeff-Com: -0.342D+00 0.126D+01 + Coeff: -0.633D-04 0.125D-03 0.403D-03-0.216D-02 0.534D-03 0.865D-01 + Coeff: -0.342D+00 0.126D+01 + Gap= 0.386 Goal= None Shift= 0.000 + RMSDP=9.08D-08 MaxDP=2.57D-06 DE=-3.86D-09 OVMax= 2.83D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -681.490710243339 Delta-E= -0.000000000015 Rises=F Damp=F + DIIS: error= 5.36D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -681.490710243339 IErMin= 9 ErrMin= 5.36D-08 + ErrMax= 5.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-13 BMatP= 4.86D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.137D-04-0.268D-04-0.889D-04 0.483D-03-0.149D-03-0.195D-01 + Coeff-Com: 0.808D-01-0.380D+00 0.132D+01 + Coeff: 0.137D-04-0.268D-04-0.889D-04 0.483D-03-0.149D-03-0.195D-01 + Coeff: 0.808D-01-0.380D+00 0.132D+01 + Gap= 0.386 Goal= None Shift= 0.000 + RMSDP=1.12D-08 MaxDP=1.52D-07 DE=-1.52D-11 OVMax= 4.32D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -681.490710243342 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 7.01D-09 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -681.490710243342 IErMin=10 ErrMin= 7.01D-09 + ErrMax= 7.01D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-15 BMatP= 1.04D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.271D-05 0.535D-05 0.127D-04-0.819D-04 0.502D-04 0.314D-02 + Coeff-Com: -0.138D-01 0.716D-01-0.325D+00 0.126D+01 + Coeff: -0.271D-05 0.535D-05 0.127D-04-0.819D-04 0.502D-04 0.314D-02 + Coeff: -0.138D-01 0.716D-01-0.325D+00 0.126D+01 + Gap= 0.386 Goal= None Shift= 0.000 + RMSDP=2.08D-09 MaxDP=4.56D-08 DE=-3.07D-12 OVMax= 4.92D-08 + + SCF Done: E(ROHF) = -681.490710243 A.U. after 10 cycles + NFock= 10 Conv=0.21D-08 -V/T= 2.0002 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 6.813546908963D+02 PE=-1.749745320151D+03 EE= 3.240793342816D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 09:05:43 2019, MaxMem= 13421772800 cpu: 24.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 3.07D-02 ExpMax= 3.12D+05 ExpMxC= 9.87D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 5.43D-04 + Largest core mixing into a valence orbital is 2.25D-04 + Largest valence mixing into a core orbital is 5.43D-04 + Largest core mixing into a valence orbital is 2.25D-04 + Range of M.O.s used for correlation: 11 100 + NBasis= 100 NAE= 15 NBE= 15 NFC= 10 NFV= 0 + NROrb= 90 NOA= 5 NOB= 5 NVA= 85 NVB= 85 + + **** Warning!!: The largest alpha MO coefficient is 0.24837253D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.24837253D+02 + + Singles contribution to E2= -0.3645254092D-16 + Leave Link 801 at Fri Apr 5 09:05:44 2019, MaxMem= 13421772800 cpu: 10.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 5 LenV= 13421307586 + LASXX= 222501 LTotXX= 222501 LenRXX= 455049 + LTotAB= 232548 MaxLAS= 1728000 LenRXY= 0 + NonZer= 677550 LenScr= 1441792 LnRSAI= 1728000 + LnScr1= 2949120 LExtra= 0 Total= 6573961 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 5 LenV= 13421307586 + LASXX= 222501 LTotXX= 222501 LenRXX= 429401 + LTotAB= 206900 MaxLAS= 1728000 LenRXY= 0 + NonZer= 651902 LenScr= 1441792 LnRSAI= 1728000 + LnScr1= 2949120 LExtra= 0 Total= 6548313 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.2239197666D-01 E2= -0.3434445146D-01 + alpha-beta T2 = 0.1287598873D+00 E2= -0.2150250098D+00 + beta-beta T2 = 0.2239197666D-01 E2= -0.3434445146D-01 + ANorm= 0.1083302285D+01 + E2 = -0.2837139127D+00 EUMP2 = -0.68177442415609D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.68149071024D+03 E(PMP2)= -0.68177442416D+03 + Leave Link 804 at Fri Apr 5 09:05:45 2019, MaxMem= 13421772800 cpu: 21.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 10 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=14711009. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + MP4(R+Q)= 0.31437904D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.6036697D-01 conv= 1.00D-05. + RLE energy= -0.2695003176 + E3= -0.16474676D-01 EROMP3= -0.68179089883D+03 + E4(SDQ)= 0.84677572D-03 ROMP4(SDQ)= -0.68179005206D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.26875068 E(Corr)= -681.75946093 + NORM(A)= 0.10735770D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 4.4941209D-01 conv= 1.00D-05. + RLE energy= -0.2785174938 + DE(Corr)= -0.28588944 E(CORR)= -681.77659968 Delta=-1.71D-02 + NORM(A)= 0.10786626D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.5831335D-01 conv= 1.00D-05. + RLE energy= -0.2868386466 + DE(Corr)= -0.29182327 E(CORR)= -681.78253351 Delta=-5.93D-03 + NORM(A)= 0.10849879D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.0383397D-01 conv= 1.00D-05. + RLE energy= -0.2974916034 + DE(Corr)= -0.29307761 E(CORR)= -681.78378786 Delta=-1.25D-03 + NORM(A)= 0.10961651D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.7813296D-02 conv= 1.00D-05. + RLE energy= -0.2985257644 + DE(Corr)= -0.29850254 E(CORR)= -681.78921279 Delta=-5.42D-03 + NORM(A)= 0.10977732D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.2707500D-02 conv= 1.00D-05. + RLE energy= -0.2992319273 + DE(Corr)= -0.29887996 E(CORR)= -681.78959020 Delta=-3.77D-04 + NORM(A)= 0.10987029D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.5857857D-03 conv= 1.00D-05. + RLE energy= -0.2992174896 + DE(Corr)= -0.29922052 E(CORR)= -681.78993077 Delta=-3.41D-04 + NORM(A)= 0.10987112D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 5.8816000D-04 conv= 1.00D-05. + RLE energy= -0.2992222874 + DE(Corr)= -0.29922199 E(CORR)= -681.78993224 Delta=-1.47D-06 + NORM(A)= 0.10987103D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.8088440D-04 conv= 1.00D-05. + RLE energy= -0.2992203852 + DE(Corr)= -0.29922013 E(CORR)= -681.78993038 Delta= 1.86D-06 + NORM(A)= 0.10987100D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 6.4443415D-05 conv= 1.00D-05. + RLE energy= -0.2992214270 + DE(Corr)= -0.29922126 E(CORR)= -681.78993150 Delta=-1.12D-06 + NORM(A)= 0.10987101D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 1.9295590D-05 conv= 1.00D-05. + RLE energy= -0.2992213245 + DE(Corr)= -0.29922120 E(CORR)= -681.78993144 Delta= 5.73D-08 + NORM(A)= 0.10987102D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 5.3795577D-06 conv= 1.00D-05. + RLE energy= -0.2992213599 + DE(Corr)= -0.29922134 E(CORR)= -681.78993158 Delta=-1.40D-07 + NORM(A)= 0.10987102D+01 + Iteration Nr. 13 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 70 + NAB= 25 NAA= 10 NBB= 10. + Norm of the A-vectors is 2.3619292D-06 conv= 1.00D-05. + RLE energy= -0.2992213605 + DE(Corr)= -0.29922134 E(CORR)= -681.78993159 Delta=-3.42D-09 + NORM(A)= 0.10987103D+01 + CI/CC converged in 13 iterations to DelEn=-3.42D-09 Conv= 1.00D-07 ErrA1= 2.36D-06 Conv= 1.00D-05 + Dominant configurations: + *********************** + Spin Case I J A B Value + ABAB 14 14 17 17 -0.101098D+00 + ABAB 15 15 16 16 -0.101098D+00 + Largest amplitude= 1.01D-01 + Time for triples= 13741.17 seconds. + T4(CCSD)= -0.22894633D-01 + T5(CCSD)= 0.56479523D-03 + CCSD(T)= -0.68181226142D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 09:16:04 2019, MaxMem= 13421772800 cpu: 14273.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) + Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) + (PIG) (SGU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (SGG) + (DLTU) (DLTU) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) + (DLTG) (DLTG) (SGG) (PIU) (PIU) (SGU) (PHIU) (PHIU) + (PIG) (PIG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (DLTG) + (DLTG) (PHIG) (PHIG) (SGU) (PIU) (PIU) (DLTU) + (DLTU) (SGU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) + (DLTG) (DLTG) (SGG) (DLTU) (DLTU) (DLTG) (DLTG) + (SGU) (PHIU) (PHIU) (PIG) (PIG) (PHIG) (PHIG) + (PIU) (PIU) (SGG) (DLTU) (DLTU) (PIG) (PIG) (PIU) + (PIU) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) + The electronic state is 1-SGG. + Alpha occ. eigenvalues -- -79.97718 -79.97717 -7.51948 -7.51879 -5.41142 + Alpha occ. eigenvalues -- -5.41035 -5.41035 -5.41009 -5.41009 -5.40911 + Alpha occ. eigenvalues -- -0.90216 -0.60809 -0.40863 -0.37154 -0.37154 + Alpha virt. eigenvalues -- 0.01455 0.01455 0.04865 0.07852 0.08379 + Alpha virt. eigenvalues -- 0.08379 0.09535 0.11102 0.11102 0.16762 + Alpha virt. eigenvalues -- 0.18317 0.18317 0.22614 0.25414 0.25414 + Alpha virt. eigenvalues -- 0.25834 0.27720 0.27720 0.31853 0.31853 + Alpha virt. eigenvalues -- 0.36298 0.46196 0.46196 0.51970 0.53634 + Alpha virt. eigenvalues -- 0.53634 0.55421 0.56807 0.56807 0.59507 + Alpha virt. eigenvalues -- 0.60398 0.60398 0.63392 0.63392 0.64987 + Alpha virt. eigenvalues -- 0.64987 0.67503 0.71064 0.71064 0.71372 + Alpha virt. eigenvalues -- 0.71372 0.74132 0.74132 0.80440 0.91742 + Alpha virt. eigenvalues -- 0.91742 0.92962 0.92962 1.04901 1.15845 + Alpha virt. eigenvalues -- 1.15845 1.28823 1.36270 1.59445 1.59445 + Alpha virt. eigenvalues -- 1.64214 1.64214 1.68156 1.72240 1.72240 + Alpha virt. eigenvalues -- 1.76223 1.76223 1.81378 1.83655 1.83655 + Alpha virt. eigenvalues -- 1.87803 1.87803 1.93528 1.93528 1.95767 + Alpha virt. eigenvalues -- 1.95767 2.04355 2.14154 2.14154 2.29673 + Alpha virt. eigenvalues -- 2.29673 2.32732 2.32732 2.38697 2.72747 + Alpha virt. eigenvalues -- 2.72747 2.93565 3.32682 4.36530 5.02431 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O + Eigenvalues -- -79.97718 -79.97717 -7.51948 -7.51879 -5.41142 + 1 1 P 1S 0.70783 0.70783 -0.19270 -0.19277 -0.00035 + 2 2S -0.00233 -0.00231 0.70251 0.70264 0.00143 + 3 3S 0.00037 0.00043 -0.00696 -0.00752 -0.00130 + 4 4S -0.00063 -0.00068 0.04336 0.04371 -0.00060 + 5 5S -0.00010 -0.00001 0.00229 0.00572 0.00151 + 6 6S 0.00000 0.00018 -0.00019 -0.00014 -0.00067 + 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 9 7PZ -0.00004 -0.00004 -0.00033 -0.00026 0.67938 + 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 12 8PZ -0.00005 -0.00016 0.00012 0.00066 -0.00184 + 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 15 9PZ 0.00004 0.00005 -0.00035 -0.00031 0.05418 + 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 + 18 10PZ 0.00009 -0.00009 -0.00096 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0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -44.7888 YYYY= -44.7888 ZZZZ= -187.2391 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -14.9296 XXZZ= -36.1181 YYZZ= -36.1181 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 6.282058473027D+01 E-N=-1.749745319952D+03 KE= 6.813546908963D+02 + Symmetry AG KE= 2.807928895684D+02 + Symmetry B1G KE= 2.715770177969D-34 + Symmetry B2G KE= 2.953946856115D+01 + Symmetry B3G KE= 2.953946856115D+01 + Symmetry AU KE= 8.093947600245D-33 + Symmetry B1U KE= 2.776901316518D+02 + Symmetry B2U KE= 3.189636627691D+01 + Symmetry B3U KE= 3.189636627691D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (SGG)--O -79.977175 106.214934 + 2 (SGU)--O -79.977169 106.214943 + 3 (SGG)--O -7.519481 15.859416 + 4 (SGU)--O -7.518787 15.872249 + 5 (SGG)--O -5.411424 14.766412 + 6 (PIU)--O -5.410346 14.766775 + 7 (PIU)--O -5.410346 14.766775 + 8 (PIG)--O -5.410089 14.769734 + 9 (PIG)--O -5.410089 14.769734 + 10 (SGU)--O -5.409113 14.806497 + 11 (SGG)--O -0.902160 1.885578 + 12 (SGU)--O -0.608094 1.951377 + 13 (SGG)--O -0.408634 1.670105 + 14 (PIU)--O -0.371536 1.181408 + 15 (PIU)--O -0.371536 1.181408 + 16 (PIG)--V 0.014549 0.977606 + 17 (PIG)--V 0.014549 0.977606 + 18 (SGU)--V 0.048654 0.107304 + 19 (SGG)--V 0.078518 0.214484 + 20 (PIU)--V 0.083789 0.168957 + 21 (PIU)--V 0.083789 0.168957 + 22 (SGG)--V 0.095347 0.211560 + 23 (PIG)--V 0.111015 0.372654 + 24 (PIG)--V 0.111015 0.372654 + 25 (SGU)--V 0.167623 0.583851 + 26 (DLTG)--V 0.183173 0.282632 + 27 (DLTG)--V 0.183173 0.282632 + 28 (SGU)--V 0.226136 0.541753 + 29 (PIU)--V 0.254139 0.387199 + 30 (PIU)--V 0.254139 0.387199 + 31 (SGG)--V 0.258335 0.466174 + 32 (DLTU)--V 0.277202 0.324855 + 33 (DLTU)--V 0.277202 0.324855 + 34 (PIG)--V 0.318530 0.602130 + 35 (PIG)--V 0.318530 0.602130 + 36 (SGU)--V 0.362976 1.158665 + 37 (PIU)--V 0.461956 0.942158 + 38 (PIU)--V 0.461956 0.942158 + 39 (SGG)--V 0.519700 1.179175 + 40 (DLTG)--V 0.536337 0.891968 + 41 (DLTG)--V 0.536337 0.891968 + 42 (SGG)--V 0.554210 1.191851 + 43 (PIU)--V 0.568066 1.263076 + 44 (PIU)--V 0.568066 1.263076 + 45 (SGU)--V 0.595071 1.444078 + 46 (PHIU)--V 0.603976 0.668716 + 47 (PHIU)--V 0.603976 0.668716 + 48 (PIG)--V 0.633915 1.339441 + 49 (PIG)--V 0.633915 1.339441 + 50 (DLTU)--V 0.649866 1.012707 + 51 (DLTU)--V 0.649866 1.012707 + 52 (SGG)--V 0.675033 0.983016 + 53 (PIG)--V 0.710640 1.012656 + 54 (PIG)--V 0.710640 1.012656 + 55 (DLTG)--V 0.713722 0.820205 + 56 (DLTG)--V 0.713722 0.820205 + 57 (PHIG)--V 0.741323 0.800456 + 58 (PHIG)--V 0.741323 0.800456 + 59 (SGU)--V 0.804395 1.527546 + 60 (PIU)--V 0.917424 1.118667 + 61 (PIU)--V 0.917424 1.118667 + 62 (DLTU)--V 0.929615 1.078008 + 63 (DLTU)--V 0.929615 1.078008 + 64 (SGU)--V 1.049011 2.377511 + 65 (PIG)--V 1.158451 1.769127 + 66 (PIG)--V 1.158451 1.769127 + 67 (SGG)--V 1.288230 2.625752 + 68 (SGU)--V 1.362703 2.833919 + 69 (PIU)--V 1.594451 2.412302 + 70 (PIU)--V 1.594451 2.412302 + 71 (DLTG)--V 1.642136 2.697316 + 72 (DLTG)--V 1.642136 2.697316 + 73 (SGG)--V 1.681563 2.684874 + 74 (DLTU)--V 1.722403 2.783277 + 75 (DLTU)--V 1.722403 2.783277 + 76 (DLTG)--V 1.762232 2.302729 + 77 (DLTG)--V 1.762232 2.302729 + 78 (SGU)--V 1.813784 2.804608 + 79 (PHIU)--V 1.836553 2.320337 + 80 (PHIU)--V 1.836553 2.320337 + 81 (PIG)--V 1.878031 3.265128 + 82 (PIG)--V 1.878031 3.265128 + 83 (PHIG)--V 1.935276 2.432484 + 84 (PHIG)--V 1.935276 2.432484 + 85 (PIU)--V 1.957670 2.807038 + 86 (PIU)--V 1.957670 2.807038 + 87 (SGG)--V 2.043546 4.617131 + 88 (DLTU)--V 2.141543 2.676547 + 89 (DLTU)--V 2.141543 2.676547 + 90 (PIG)--V 2.296727 4.012907 + 91 (PIG)--V 2.296727 4.012907 + 92 (PIU)--V 2.327321 7.786690 + 93 (PIU)--V 2.327321 7.786690 + 94 (SGU)--V 2.386967 4.154630 + 95 (PIG)--V 2.727473 6.772080 + 96 (PIG)--V 2.727473 6.772080 + 97 (SGG)--V 2.935652 7.560315 + 98 (SGU)--V 3.326823 9.372025 + 99 (SGG)--V 4.365303 10.779811 + 100 (SGU)--V 5.024314 11.794243 + Total kinetic energy from orbitals= 6.813546908963D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 P(31) 0.00000 0.00000 0.00000 0.00000 + 2 P(31) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 P(31) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 P(31) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 09:16:04 2019, MaxMem= 13421772800 cpu: 6.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\P2\LOOS\05-Apr-2019\0 + \\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\P\P,1,1.8953162\\ + Version=ES64L-G09RevD.01\State=1-SGG\HF=-681.4907102\MP2=-681.7744242\ + MP3=-681.7908988\PUHF=-681.4907102\PMP2-0=-681.7744242\MP4SDQ=-681.790 + 0521\CCSD=-681.7899316\CCSD(T)=-681.8122614\RMSD=2.076e-09\PG=D*H [C*( + P1.P1)]\\@ + + + HEAVEN'S NET CASTS WIDE. + THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. + + -- LAO-TSU + Job cpu time: 0 days 3 hours 59 minutes 15.8 seconds. + File lengths (MBytes): RWF= 93 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 09:16:04 2019. diff --git a/G09/Large_core/Molecules/avtz/PH2.out b/G09/Large_core/Molecules/avtz/PH2.out new file mode 100644 index 0000000..f5f8539 --- /dev/null +++ b/G09/Large_core/Molecules/avtz/PH2.out @@ -0,0 +1,5978 @@ + Entering Gaussian System, Link 0=g09 + Input=PH2.inp + Output=PH2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-133674.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 133675. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 09:16:04 2019, MaxMem= 13421772800 cpu: 1.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + P + X 1 1. + H 1 R 2 A + H 1 R 2 A 3 180. 0 + Variables: + R 1.42692 + A 45.79312 + + NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 + IAtWgt= 31 1 1 + AtmWgt= 30.9737634 1.0078250 1.0078250 + NucSpn= 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 + NMagM= 1.1316000 2.7928460 2.7928460 + AtZNuc= 15.0000000 1.0000000 1.0000000 + Leave Link 101 at Fri Apr 5 09:16:04 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 15 0 0.000000 0.000000 0.000000 + 2 1 0 1.022856 0.000000 0.994923 + 3 1 0 -1.022856 0.000000 0.994923 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 + 1 P 0.000000 + 2 H 1.426922 0.000000 + 3 H 1.426922 2.045712 0.000000 + Stoichiometry H2P(2) + Framework group C2V[C2(P),SGV(H2)] + Deg. of freedom 2 + Full point group C2V NOp 4 + Largest Abelian subgroup C2V NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 15 0 0.000000 0.000000 0.117050 + 2 1 0 0.000000 1.022856 -0.877873 + 3 1 0 0.000000 -1.022856 -0.877873 + --------------------------------------------------------------------- + Rotational constants (GHZ): 269.7763343 239.6476930 126.9105356 + Leave Link 202 at Fri Apr 5 09:16:04 2019, MaxMem= 13421772800 cpu: 0.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 86 were deleted. + AO basis set (Overlap normalization): + Atom P1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.221191969699 + 0.3124000000D+06 0.5764091004D-04 + 0.4680000000D+05 0.4478410293D-03 + 0.1065000000D+05 0.2346978532D-02 + 0.3018000000D+04 0.9772573146D-02 + 0.9868000000D+03 0.3411096726D-01 + 0.3574000000D+03 0.1000955474D+00 + 0.1396000000D+03 0.2340950740D+00 + 0.5763000000D+02 0.3818858240D+00 + 0.2460000000D+02 0.3174111914D+00 + 0.1012000000D+02 0.7089576183D-01 + 0.1805000000D+01 0.4038263680D-02 + Atom P1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.221191969699 + 0.3018000000D+04 -0.1081317431D-04 + 0.9868000000D+03 -0.2023738393D-03 + 0.3574000000D+03 -0.1662574110D-02 + 0.1396000000D+03 -0.1076395590D-01 + 0.5763000000D+02 -0.4608972279D-01 + 0.2460000000D+02 -0.1034635888D+00 + 0.1012000000D+02 0.5591776592D-01 + 0.4283000000D+01 0.5310306353D+00 + 0.1805000000D+01 0.5202543715D+00 + Atom P1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 0.221191969699 + 0.3018000000D+04 -0.1892550663D-05 + 0.9868000000D+03 0.5428187278D-05 + 0.1396000000D+03 0.2660144015D-03 + 0.5763000000D+02 0.9877977341D-03 + 0.2460000000D+02 0.4720659090D-02 + 0.1012000000D+02 -0.3298171869D-02 + 0.4283000000D+01 -0.7260629942D-01 + 0.1805000000D+01 -0.3366220404D+00 + 0.2782000000D+00 0.1153296401D+01 + Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.221191969699 + 0.6158000000D+00 0.1000000000D+01 + Atom P1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.221191969699 + 0.1055000000D+00 0.1000000000D+01 + Atom P1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.221191969699 + 0.4090000000D-01 0.1000000000D+01 + Atom P1 Shell 7 P 6 bf 7 - 9 0.000000000000 0.000000000000 0.221191969699 + 0.5049000000D+03 0.2432259834D-02 + 0.1194000000D+03 0.1929407536D-01 + 0.3796000000D+02 0.8841910987D-01 + 0.1395000000D+02 0.2545303458D+00 + 0.5457000000D+01 0.4398877607D+00 + 0.2177000000D+01 0.3832874854D+00 + Atom P1 Shell 8 P 6 bf 10 - 12 0.000000000000 0.000000000000 0.221191969699 + 0.1194000000D+03 -0.9580976701D-04 + 0.3796000000D+02 -0.7898985479D-03 + 0.1395000000D+02 -0.6425118319D-02 + 0.5457000000D+01 -0.1491216401D-01 + 0.2177000000D+01 -0.3173538774D-01 + 0.2877000000D+00 0.1011555363D+01 + Atom P1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.221191969699 + 0.8010000000D+00 0.1000000000D+01 + Atom P1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.221191969699 + 0.9714000000D-01 0.1000000000D+01 + Atom P1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.221191969699 + 0.3070000000D-01 0.1000000000D+01 + Atom P1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.221191969699 + 0.2160000000D+00 0.1000000000D+01 + Atom P1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.221191969699 + 0.6520000000D+00 0.1000000000D+01 + Atom P1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.221191969699 + 0.7750000000D-01 0.1000000000D+01 + Atom P1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.221191969699 + 0.4520000000D+00 0.1000000000D+01 + Atom P1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.221191969699 + 0.1650000000D+00 0.1000000000D+01 + Atom H2 Shell 17 S 3 bf 51 - 51 0.000000000000 1.932917291972 -1.658939772743 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H2 Shell 18 S 1 bf 52 - 52 0.000000000000 1.932917291972 -1.658939772743 + 0.3258000000D+00 0.1000000000D+01 + Atom H2 Shell 19 S 1 bf 53 - 53 0.000000000000 1.932917291972 -1.658939772743 + 0.1027000000D+00 0.1000000000D+01 + Atom H2 Shell 20 S 1 bf 54 - 54 0.000000000000 1.932917291972 -1.658939772743 + 0.2526000000D-01 0.1000000000D+01 + Atom H2 Shell 21 P 1 bf 55 - 57 0.000000000000 1.932917291972 -1.658939772743 + 0.1407000000D+01 0.1000000000D+01 + Atom H2 Shell 22 P 1 bf 58 - 60 0.000000000000 1.932917291972 -1.658939772743 + 0.3880000000D+00 0.1000000000D+01 + Atom H2 Shell 23 P 1 bf 61 - 63 0.000000000000 1.932917291972 -1.658939772743 + 0.1020000000D+00 0.1000000000D+01 + Atom H2 Shell 24 D 1 bf 64 - 68 0.000000000000 1.932917291972 -1.658939772743 + 0.1057000000D+01 0.1000000000D+01 + Atom H2 Shell 25 D 1 bf 69 - 73 0.000000000000 1.932917291972 -1.658939772743 + 0.2470000000D+00 0.1000000000D+01 + Atom H3 Shell 26 S 3 bf 74 - 74 0.000000000000 -1.932917291972 -1.658939772743 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H3 Shell 27 S 1 bf 75 - 75 0.000000000000 -1.932917291972 -1.658939772743 + 0.3258000000D+00 0.1000000000D+01 + Atom H3 Shell 28 S 1 bf 76 - 76 0.000000000000 -1.932917291972 -1.658939772743 + 0.1027000000D+00 0.1000000000D+01 + Atom H3 Shell 29 S 1 bf 77 - 77 0.000000000000 -1.932917291972 -1.658939772743 + 0.2526000000D-01 0.1000000000D+01 + Atom H3 Shell 30 P 1 bf 78 - 80 0.000000000000 -1.932917291972 -1.658939772743 + 0.1407000000D+01 0.1000000000D+01 + Atom H3 Shell 31 P 1 bf 81 - 83 0.000000000000 -1.932917291972 -1.658939772743 + 0.3880000000D+00 0.1000000000D+01 + Atom H3 Shell 32 P 1 bf 84 - 86 0.000000000000 -1.932917291972 -1.658939772743 + 0.1020000000D+00 0.1000000000D+01 + Atom H3 Shell 33 D 1 bf 87 - 91 0.000000000000 -1.932917291972 -1.658939772743 + 0.1057000000D+01 0.1000000000D+01 + Atom H3 Shell 34 D 1 bf 92 - 96 0.000000000000 -1.932917291972 -1.658939772743 + 0.2470000000D+00 0.1000000000D+01 + There are 44 symmetry adapted cartesian basis functions of A1 symmetry. + There are 12 symmetry adapted cartesian basis functions of A2 symmetry. + There are 21 symmetry adapted cartesian basis functions of B1 symmetry. + There are 32 symmetry adapted cartesian basis functions of B2 symmetry. + There are 37 symmetry adapted basis functions of A1 symmetry. + There are 12 symmetry adapted basis functions of A2 symmetry. + There are 19 symmetry adapted basis functions of B1 symmetry. + There are 28 symmetry adapted basis functions of B2 symmetry. + 96 basis functions, 169 primitive gaussians, 109 cartesian basis functions + 9 alpha electrons 8 beta electrons + nuclear repulsion energy 11.3842458882 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 09:16:04 2019, MaxMem= 13421772800 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 96 RedAO= T EigKep= 3.32D-04 NBF= 37 12 19 28 + NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 37 12 19 28 + Leave Link 302 at Fri Apr 5 09:16:05 2019, MaxMem= 13421772800 cpu: 4.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 09:16:05 2019, MaxMem= 13421772800 cpu: 0.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.53D-02 ExpMax= 3.12D+05 ExpMxC= 9.87D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -341.552825278732 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) + Virtual (B2) (A1) (B2) (A1) (A1) (B1) (A1) (A2) (B1) (B2) + (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) + (B1) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (B2) + (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) + (A1) (A2) (B1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) + (A1) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (B1) + (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) + (A2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B1) (A1) + (A2) (B2) (A1) (B2) (A1) (B2) (A1) + The electronic state of the initial guess is 2-B1. + Leave Link 401 at Fri Apr 5 09:16:05 2019, MaxMem= 13421772800 cpu: 5.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=13676626. + IVT= 57809 IEndB= 57809 NGot= 13421772800 MDV= 13416172478 + LenX= 13416172478 LenY= 13416160156 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -341.857305211149 + DIIS: error= 3.55D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -341.857305211149 IErMin= 1 ErrMin= 3.55D-02 + ErrMax= 3.55D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.47D-02 BMatP= 9.47D-02 + IDIUse=3 WtCom= 6.45D-01 WtEn= 3.55D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.188 Goal= None Shift= 0.000 + GapD= 0.188 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=2.74D-03 MaxDP=7.75D-02 OVMax= 5.67D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -341.868938005243 Delta-E= -0.011632794094 Rises=F Damp=T + DIIS: error= 1.75D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -341.868938005243 IErMin= 2 ErrMin= 1.75D-02 + ErrMax= 1.75D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-02 BMatP= 9.47D-02 + IDIUse=3 WtCom= 8.25D-01 WtEn= 1.75D-01 + Coeff-Com: -0.963D+00 0.196D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.794D+00 0.179D+01 + Gap= 0.134 Goal= None Shift= 0.000 + RMSDP=1.62D-03 MaxDP=3.72D-02 DE=-1.16D-02 OVMax= 4.12D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -341.881246742257 Delta-E= -0.012308737014 Rises=F Damp=F + DIIS: error= 4.33D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -341.881246742257 IErMin= 3 ErrMin= 4.33D-03 + ErrMax= 4.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-04 BMatP= 2.34D-02 + IDIUse=3 WtCom= 9.57D-01 WtEn= 4.33D-02 + Coeff-Com: -0.294D+00 0.576D+00 0.718D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.281D+00 0.551D+00 0.730D+00 + Gap= 0.137 Goal= None Shift= 0.000 + RMSDP=4.08D-04 MaxDP=2.51D-02 DE=-1.23D-02 OVMax= 3.35D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -341.881768806338 Delta-E= -0.000522064080 Rises=F Damp=F + DIIS: error= 1.29D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -341.881768806338 IErMin= 4 ErrMin= 1.29D-03 + ErrMax= 1.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-05 BMatP= 2.31D-04 + IDIUse=3 WtCom= 9.87D-01 WtEn= 1.29D-02 + Coeff-Com: -0.675D-02 0.826D-02-0.108D+00 0.111D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.667D-02 0.815D-02-0.107D+00 0.111D+01 + Gap= 0.136 Goal= None Shift= 0.000 + RMSDP=1.01D-04 MaxDP=4.36D-03 DE=-5.22D-04 OVMax= 8.73D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -341.881815497735 Delta-E= -0.000046691397 Rises=F Damp=F + DIIS: error= 3.93D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -341.881815497735 IErMin= 5 ErrMin= 3.93D-04 + ErrMax= 3.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-06 BMatP= 2.13D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.93D-03 + Coeff-Com: 0.565D-03-0.183D-02-0.714D-01 0.107D+00 0.965D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.563D-03-0.182D-02-0.711D-01 0.107D+00 0.966D+00 + Gap= 0.136 Goal= None Shift= 0.000 + RMSDP=5.08D-05 MaxDP=2.95D-03 DE=-4.67D-05 OVMax= 4.20D-03 + + Cycle 6 Pass 1 IDiag 1: + E= -341.881822527801 Delta-E= -0.000007030067 Rises=F Damp=F + DIIS: error= 1.12D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -341.881822527801 IErMin= 6 ErrMin= 1.12D-04 + ErrMax= 1.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-07 BMatP= 2.82D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 + Coeff-Com: -0.550D-03 0.171D-02 0.826D-02-0.965D-01 0.338D-01 0.105D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.549D-03 0.170D-02 0.825D-02-0.964D-01 0.338D-01 0.105D+01 + Gap= 0.136 Goal= None Shift= 0.000 + RMSDP=1.38D-05 MaxDP=7.24D-04 DE=-7.03D-06 OVMax= 1.12D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -341.881823213687 Delta-E= -0.000000685886 Rises=F Damp=F + DIIS: error= 2.34D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -341.881823213687 IErMin= 7 ErrMin= 2.34D-05 + ErrMax= 2.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-08 BMatP= 2.42D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.941D-03-0.184D-02-0.694D-03 0.435D-02-0.517D-01-0.259D-01 + Coeff-Com: 0.107D+01 + Coeff: 0.941D-03-0.184D-02-0.694D-03 0.435D-02-0.517D-01-0.259D-01 + Coeff: 0.107D+01 + Gap= 0.136 Goal= None Shift= 0.000 + RMSDP=2.93D-06 MaxDP=1.55D-04 DE=-6.86D-07 OVMax= 2.18D-04 + + Cycle 8 Pass 1 IDiag 1: + E= -341.881823249086 Delta-E= -0.000000035399 Rises=F Damp=F + DIIS: error= 5.48D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -341.881823249086 IErMin= 8 ErrMin= 5.48D-06 + ErrMax= 5.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.79D-10 BMatP= 1.04D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.352D-04 0.891D-05 0.446D-03 0.432D-02-0.182D-02-0.424D-01 + Coeff-Com: -0.313D-01 0.107D+01 + Coeff: -0.352D-04 0.891D-05 0.446D-03 0.432D-02-0.182D-02-0.424D-01 + Coeff: -0.313D-01 0.107D+01 + Gap= 0.136 Goal= None Shift= 0.000 + RMSDP=6.22D-07 MaxDP=3.76D-05 DE=-3.54D-08 OVMax= 3.97D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -341.881823250703 Delta-E= -0.000000001617 Rises=F Damp=F + DIIS: error= 1.50D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -341.881823250703 IErMin= 9 ErrMin= 1.50D-06 + ErrMax= 1.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-11 BMatP= 5.79D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.241D-04-0.385D-04-0.165D-03-0.397D-03 0.321D-02 0.592D-02 + Coeff-Com: -0.623D-01-0.992D-01 0.115D+01 + Coeff: 0.241D-04-0.385D-04-0.165D-03-0.397D-03 0.321D-02 0.592D-02 + Coeff: -0.623D-01-0.992D-01 0.115D+01 + Gap= 0.136 Goal= None Shift= 0.000 + RMSDP=1.17D-07 MaxDP=4.95D-06 DE=-1.62D-09 OVMax= 7.45D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -341.881823250799 Delta-E= -0.000000000096 Rises=F Damp=F + DIIS: error= 2.09D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -341.881823250799 IErMin=10 ErrMin= 2.09D-07 + ErrMax= 2.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.99D-13 BMatP= 2.78D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.113D-04-0.215D-04 0.140D-04-0.128D-03-0.352D-03 0.112D-02 + Coeff-Com: 0.984D-02-0.367D-01-0.120D+00 0.115D+01 + Coeff: 0.113D-04-0.215D-04 0.140D-04-0.128D-03-0.352D-03 0.112D-02 + Coeff: 0.984D-02-0.367D-01-0.120D+00 0.115D+01 + Gap= 0.136 Goal= None Shift= 0.000 + RMSDP=2.16D-08 MaxDP=7.16D-07 DE=-9.56D-11 OVMax= 1.34D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -341.881823250801 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 6.09D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -341.881823250801 IErMin=11 ErrMin= 6.09D-08 + ErrMax= 6.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-14 BMatP= 9.99D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.182D-05-0.394D-05 0.974D-05 0.255D-04-0.103D-03-0.176D-03 + Coeff-Com: 0.166D-02 0.275D-02-0.273D-01-0.662D-01 0.109D+01 + Coeff: 0.182D-05-0.394D-05 0.974D-05 0.255D-04-0.103D-03-0.176D-03 + Coeff: 0.166D-02 0.275D-02-0.273D-01-0.662D-01 0.109D+01 + Gap= 0.136 Goal= None Shift= 0.000 + RMSDP=8.38D-09 MaxDP=5.71D-07 DE=-2.27D-12 OVMax= 4.12D-07 + + SCF Done: E(ROHF) = -341.881823251 A.U. after 11 cycles + NFock= 11 Conv=0.84D-08 -V/T= 2.0001 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 3.418327352573D+02 PE=-8.372137388178D+02 EE= 1.421149344215D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Fri Apr 5 09:16:06 2019, MaxMem= 13421772800 cpu: 25.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + ExpMin= 2.53D-02 ExpMax= 3.12D+05 ExpMxC= 9.87D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 5.18D-04 + Largest core mixing into a valence orbital is 1.48D-04 + Largest valence mixing into a core orbital is 5.42D-04 + Largest core mixing into a valence orbital is 1.55D-04 + Range of M.O.s used for correlation: 6 96 + NBasis= 96 NAE= 9 NBE= 8 NFC= 5 NFV= 0 + NROrb= 91 NOA= 4 NOB= 3 NVA= 87 NVB= 88 + + **** Warning!!: The largest alpha MO coefficient is 0.18186279D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.18670526D+02 + + Singles contribution to E2= -0.3004489267D-02 + Leave Link 801 at Fri Apr 5 09:16:07 2019, MaxMem= 13421772800 cpu: 10.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 13421330928 + LASXX= 368428 LTotXX= 368428 LenRXX= 752096 + LTotAB= 383668 MaxLAS= 1500772 LenRXY= 0 + NonZer= 1120524 LenScr= 2162688 LnRSAI= 1500772 + LnScr1= 2883584 LExtra= 0 Total= 7299140 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 3 LenV= 13421330928 + LASXX= 282662 LTotXX= 282662 LenRXX= 551878 + LTotAB= 269216 MaxLAS= 1125579 LenRXY= 0 + NonZer= 834540 LenScr= 1769472 LnRSAI= 1125579 + LnScr1= 2162688 LExtra= 0 Total= 5609617 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 3. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.9003479520D-02 E2= -0.1769657809D-01 + alpha-beta T2 = 0.5115807167D-01 E2= -0.1188549781D+00 + beta-beta T2 = 0.3369588757D-02 E2= -0.7010277350D-02 + ANorm= 0.1032578771D+01 + E2 = -0.1465663228D+00 EUMP2 = -0.34202838957363D+03 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.34188182325D+03 E(PMP2)= -0.34202838957D+03 + Leave Link 804 at Fri Apr 5 09:16:07 2019, MaxMem= 13421772800 cpu: 15.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=13620323. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + MP4(R+Q)= 0.26886284D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 3.8449469D-02 conv= 1.00D-05. + RLE energy= -0.1425303698 + E3= -0.22774162D-01 EROMP3= -0.34205116374D+03 + E4(SDQ)= -0.25377341D-02 ROMP4(SDQ)= -0.34205370147D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.14241258 E(Corr)= -342.02423583 + NORM(A)= 0.10304365D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 2.0983080D-01 conv= 1.00D-05. + RLE energy= -0.1475697427 + DE(Corr)= -0.16465148 E(CORR)= -342.04647473 Delta=-2.22D-02 + NORM(A)= 0.10329188D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.7530639D-01 conv= 1.00D-05. + RLE energy= -0.1601980413 + DE(Corr)= -0.16581864 E(CORR)= -342.04764189 Delta=-1.17D-03 + NORM(A)= 0.10403212D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 8.5975974D-02 conv= 1.00D-05. + RLE energy= -0.1721393687 + DE(Corr)= -0.16894302 E(CORR)= -342.05076627 Delta=-3.12D-03 + NORM(A)= 0.10488854D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 4.8817707D-03 conv= 1.00D-05. + RLE energy= -0.1718181277 + DE(Corr)= -0.17197598 E(CORR)= -342.05379923 Delta=-3.03D-03 + NORM(A)= 0.10487396D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.6537495D-03 conv= 1.00D-05. + RLE energy= -0.1719391937 + DE(Corr)= -0.17190665 E(CORR)= -342.05372990 Delta= 6.93D-05 + NORM(A)= 0.10488547D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 4.6499530D-04 conv= 1.00D-05. + RLE energy= -0.1719420690 + DE(Corr)= -0.17193956 E(CORR)= -342.05376281 Delta=-3.29D-05 + NORM(A)= 0.10488601D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 1.6826719D-04 conv= 1.00D-05. + RLE energy= -0.1719397171 + DE(Corr)= -0.17194059 E(CORR)= -342.05376384 Delta=-1.03D-06 + NORM(A)= 0.10488569D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 6.6745035D-05 conv= 1.00D-05. + RLE energy= -0.1719393131 + DE(Corr)= -0.17193954 E(CORR)= -342.05376279 Delta= 1.04D-06 + NORM(A)= 0.10488565D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 2.8102661D-05 conv= 1.00D-05. + RLE energy= -0.1719397207 + DE(Corr)= -0.17193954 E(CORR)= -342.05376279 Delta=-3.73D-10 + NORM(A)= 0.10488569D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 8.1422146D-06 conv= 1.00D-05. + RLE energy= -0.1719397540 + DE(Corr)= -0.17193970 E(CORR)= -342.05376295 Delta=-1.58D-07 + NORM(A)= 0.10488570D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 34 + NAB= 12 NAA= 6 NBB= 3. + Norm of the A-vectors is 2.9447154D-06 conv= 1.00D-05. + RLE energy= -0.1719397700 + DE(Corr)= -0.17193976 E(CORR)= -342.05376301 Delta=-5.82D-08 + NORM(A)= 0.10488570D+01 + CI/CC converged in 12 iterations to DelEn=-5.82D-08 Conv= 1.00D-07 ErrA1= 2.94D-06 Conv= 1.00D-05 + Largest amplitude= 3.60D-02 + Time for triples= 6179.92 seconds. + T4(CCSD)= -0.61611615D-02 + T5(CCSD)= 0.48361105D-04 + CCSD(T)= -0.34205987581D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 09:20:51 2019, MaxMem= 13421772800 cpu: 6531.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) + Virtual (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A2) + (B1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) + (A1) (B2) (A1) (A2) (A1) (B1) (B1) (B2) (A1) (B2) + (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A2) (B1) + (A1) (A2) (B1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) + (A1) (A1) (B2) (A2) (B1) (A1) (B1) (A1) (B2) (B1) + (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) + (A2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B1) (A2) + (A1) (B2) (A1) (B2) (A1) (B2) (A1) + The electronic state is 2-B1. + Alpha occ. eigenvalues -- -79.96151 -7.50357 -5.40738 -5.39379 -5.39306 + Alpha occ. eigenvalues -- -0.85176 -0.52670 -0.43603 -0.36554 + Alpha virt. eigenvalues -- 0.02977 0.05344 0.08128 0.08535 0.09107 + Alpha virt. eigenvalues -- 0.13921 0.16520 0.16810 0.19653 0.19925 + Alpha virt. eigenvalues -- 0.19935 0.27928 0.30237 0.31470 0.31746 + Alpha virt. eigenvalues -- 0.33183 0.33344 0.35603 0.35943 0.51118 + Alpha virt. eigenvalues -- 0.51822 0.53723 0.55051 0.56166 0.56796 + Alpha virt. eigenvalues -- 0.57291 0.64599 0.69375 0.69581 0.73761 + Alpha virt. eigenvalues -- 0.75351 0.75561 0.76263 0.76573 0.86488 + Alpha virt. eigenvalues -- 0.94407 0.96140 0.99797 1.01206 1.01329 + Alpha virt. eigenvalues -- 1.02086 1.07648 1.08736 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86 7PZ -0.00329 -0.00165 -0.00165 0.00000 + 87 8D 0 0.00021 0.00010 0.00010 0.00000 + 88 8D+1 0.00011 0.00011 0.00000 0.00011 + 89 8D-1 0.00036 0.00018 0.00018 0.00000 + 90 8D+2 0.00024 0.00012 0.00012 0.00000 + 91 8D-2 0.00012 0.00012 0.00000 0.00012 + 92 9D 0 0.00055 0.00028 0.00028 0.00000 + 93 9D+1 0.00052 0.00049 0.00003 0.00045 + 94 9D-1 0.00053 0.00026 0.00026 0.00000 + 95 9D+2 -0.00035 -0.00017 -0.00017 0.00000 + 96 9D-2 0.00037 0.00033 0.00004 0.00028 + Condensed to atoms (all electrons): + 1 2 3 + 1 P 14.373330 0.360590 0.360590 + 2 H 0.360590 0.607251 -0.015096 + 3 H 0.360590 -0.015096 0.607251 + Atomic-Atomic Spin Densities. + 1 2 3 + 1 P 0.971186 0.006985 0.006985 + 2 H 0.006985 0.000408 0.000029 + 3 H 0.006985 0.000029 0.000408 + Mulliken charges and spin densities: + 1 2 + 1 P -0.094510 0.985155 + 2 H 0.047255 0.007422 + 3 H 0.047255 0.007422 + Sum of Mulliken charges = 0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 P 0.000000 1.000000 + Electronic spatial extent (au): = 47.3541 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -0.6368 Tot= 0.6368 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -15.3578 YY= -14.1206 ZZ= -15.7734 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.2738 YY= 0.9633 ZZ= -0.6895 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2021 XYY= 0.0000 + XXY= 0.0000 XXZ= -0.4335 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.1360 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -24.2674 YYYY= -30.8068 ZZZZ= -34.7494 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -9.4089 XXZZ= -10.0148 YYZZ= -10.0722 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.138424588818D+01 E-N=-8.372137383982D+02 KE= 3.418327352573D+02 + Symmetry A1 KE= 2.794139866022D+02 + Symmetry A2 KE= 3.948765170000D-32 + Symmetry B1 KE= 3.083777553814D+01 + Symmetry B2 KE= 3.158097311694D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -79.961515 106.215066 + 2 (A1)--O -7.503569 15.863634 + 3 (B2)--O -5.407376 14.768986 + 4 (A1)--O -5.393791 14.786010 + 5 (B1)--O -5.393065 14.766442 + 6 (A1)--O -0.851759 1.503682 + 7 (B2)--O -0.526700 1.021500 + 8 (A1)--O -0.436032 1.338602 + 9 (B1)--O -0.365543 1.304891 + 10 (A1)--V 0.029769 0.084465 + 11 (B2)--V 0.053439 0.076805 + 12 (A1)--V 0.081283 0.142891 + 13 (B1)--V 0.085355 0.170719 + 14 (B2)--V 0.091069 0.176668 + 15 (A1)--V 0.139211 0.407106 + 16 (B2)--V 0.165202 0.623304 + 17 (A1)--V 0.168102 0.373435 + 18 (A1)--V 0.196534 0.290938 + 19 (A2)--V 0.199253 0.286740 + 20 (B1)--V 0.199348 0.287389 + 21 (B2)--V 0.279281 0.422204 + 22 (A1)--V 0.302366 0.423258 + 23 (B2)--V 0.314699 0.414737 + 24 (A1)--V 0.317456 0.441364 + 25 (A2)--V 0.331831 0.350747 + 26 (B1)--V 0.333436 0.420496 + 27 (B2)--V 0.356026 0.565125 + 28 (A1)--V 0.359428 0.929967 + 29 (B1)--V 0.511183 1.181967 + 30 (A1)--V 0.518217 0.783361 + 31 (B2)--V 0.537232 1.015682 + 32 (A1)--V 0.550507 1.117632 + 33 (A2)--V 0.561655 0.960919 + 34 (A1)--V 0.567956 1.057608 + 35 (B1)--V 0.572906 0.971714 + 36 (B1)--V 0.645989 0.712635 + 37 (B2)--V 0.693754 0.912573 + 38 (A1)--V 0.695807 0.962859 + 39 (B2)--V 0.737614 0.866982 + 40 (A1)--V 0.753506 0.910459 + 41 (B1)--V 0.755614 0.865008 + 42 (A2)--V 0.762631 0.852562 + 43 (B2)--V 0.765726 1.211882 + 44 (A1)--V 0.864883 1.718968 + 45 (A1)--V 0.944070 1.381901 + 46 (B2)--V 0.961403 1.127880 + 47 (B2)--V 0.997972 1.071650 + 48 (A2)--V 1.012059 1.071996 + 49 (B1)--V 1.013289 1.075968 + 50 (A1)--V 1.020858 1.130497 + 51 (A2)--V 1.076479 1.177187 + 52 (B1)--V 1.087365 1.193577 + 53 (A1)--V 1.121953 1.261449 + 54 (B2)--V 1.215495 1.502997 + 55 (B2)--V 1.238582 1.670398 + 56 (A1)--V 1.414935 2.439394 + 57 (B2)--V 1.504007 1.819371 + 58 (A2)--V 1.504875 1.742805 + 59 (B1)--V 1.512708 2.047753 + 60 (A1)--V 1.564897 2.044186 + 61 (A1)--V 1.613313 2.449596 + 62 (B2)--V 1.651767 2.384815 + 63 (A2)--V 1.668245 2.733045 + 64 (B1)--V 1.674851 2.741800 + 65 (A1)--V 1.701790 2.665554 + 66 (B1)--V 1.872991 2.360365 + 67 (A1)--V 1.875322 2.678404 + 68 (B2)--V 1.883977 2.622028 + 69 (B1)--V 1.985617 3.161818 + 70 (A1)--V 2.090806 3.743544 + 71 (B2)--V 2.129063 2.727644 + 72 (A2)--V 2.186866 2.657225 + 73 (A1)--V 2.305554 3.061163 + 74 (B2)--V 2.352100 3.781299 + 75 (B1)--V 2.530330 7.182951 + 76 (A1)--V 2.693674 6.964698 + 77 (B2)--V 2.889084 6.326889 + 78 (A1)--V 3.324564 5.388593 + 79 (B2)--V 3.465610 6.064380 + 80 (A2)--V 3.898809 4.177306 + 81 (B2)--V 3.948298 4.252481 + 82 (A1)--V 3.969154 4.321060 + 83 (B1)--V 4.027341 4.314315 + 84 (B2)--V 4.146944 4.495516 + 85 (B1)--V 4.213590 4.624025 + 86 (A2)--V 4.236625 4.614012 + 87 (A1)--V 4.415076 5.053119 + 88 (B1)--V 4.418927 5.008606 + 89 (A2)--V 4.464850 5.033368 + 90 (A1)--V 4.468178 5.992459 + 91 (B2)--V 4.488574 5.080563 + 92 (A1)--V 4.565160 5.071975 + 93 (B2)--V 4.738286 5.487106 + 94 (A1)--V 4.744472 6.826910 + 95 (B2)--V 5.242399 6.039337 + 96 (A1)--V 6.661037 11.317502 + Total kinetic energy from orbitals= 3.431376261894D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 P(31) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 2.519086 -1.259254 -1.259832 + 2 Atom 0.006098 -0.001520 -0.004578 + 3 Atom 0.006098 -0.001520 -0.004578 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 -0.026640 + 3 Atom 0.000000 0.000000 0.026640 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -1.2598 -272.355 -97.183 -90.848 0.0000 0.0000 1.0000 + 1 P(31) Bbb -1.2593 -272.230 -97.139 -90.806 0.0000 1.0000 0.0000 + Bcc 2.5191 544.586 194.322 181.654 1.0000 0.0000 0.0000 + + Baa -0.0297 -15.864 -5.661 -5.292 0.0000 0.6865 0.7271 + 2 H(1) Bbb 0.0061 3.254 1.161 1.085 1.0000 0.0000 0.0000 + Bcc 0.0236 12.610 4.500 4.206 0.0000 0.7271 -0.6865 + + Baa -0.0297 -15.864 -5.661 -5.292 0.0000 -0.6865 0.7271 + 3 H(1) Bbb 0.0061 3.254 1.161 1.085 1.0000 0.0000 0.0000 + Bcc 0.0236 12.610 4.500 4.206 0.0000 0.7271 0.6865 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 09:20:51 2019, MaxMem= 13421772800 cpu: 9.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\H2P1(2)\LOOS\05-Apr-2 + 019\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,2\P\X,1,1.\H,1 + ,1.42692167,2,45.79311753\H,1,1.42692167,2,45.79311753,3,180.,0\\Versi + on=ES64L-G09RevD.01\State=2-B1\HF=-341.8818233\MP2=-342.0283896\MP3=-3 + 42.0511637\PUHF=-341.8818233\PMP2-0=-342.0283896\MP4SDQ=-342.0537015\C + CSD=-342.053763\CCSD(T)=-342.0598758\RMSD=8.378e-09\PG=C02V [C2(P1),SG + V(H2)]\\@ + + + IF NO USE IS MADE OF THE LABOR OF PAST AGES, + THE WORLD MUST REMAIN ALWAYS IN THE INFANCY OF KNOWLEDGE. + + -- CICERO + Job cpu time: 0 days 1 hours 50 minutes 11.2 seconds. + File lengths (MBytes): RWF= 98 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 09:20:51 2019. diff --git a/G09/Large_core/Molecules/avtz/PH3.out b/G09/Large_core/Molecules/avtz/PH3.out new file mode 100644 index 0000000..faaf854 --- /dev/null +++ b/G09/Large_core/Molecules/avtz/PH3.out @@ -0,0 +1,8498 @@ + Entering Gaussian System, Link 0=g09 + Input=PH3.inp + Output=PH3.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-133993.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 133994. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 09:20:51 2019, MaxMem= 13421772800 cpu: 1.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + P + X 1 1. + H 1 R 2 BETA + H 1 R 2 BETA 3 120. 0 + H 1 R 2 BETA 3 -120. 0 + Variables: + R 1.42206 + BETA 122.94861 + + NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 + IAtWgt= 31 1 1 1 + AtmWgt= 30.9737634 1.0078250 1.0078250 1.0078250 + NucSpn= 1 1 1 1 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 1.1316000 2.7928460 2.7928460 2.7928460 + AtZNuc= 15.0000000 1.0000000 1.0000000 1.0000000 + Leave Link 101 at Fri Apr 5 09:20:51 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 15 0 0.000000 0.000000 0.000000 + 2 1 0 1.193330 0.000000 -0.773437 + 3 1 0 -0.596665 -1.033455 -0.773437 + 4 1 0 -0.596665 1.033455 -0.773437 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 + 1 P 0.000000 + 2 H 1.422056 0.000000 + 3 H 1.422056 2.066909 0.000000 + 4 H 1.422056 2.066909 2.066909 0.000000 + Stoichiometry H3P + Framework group C3V[C3(P),3SGV(H)] + Deg. of freedom 2 + Full point group C3V NOp 6 + Largest Abelian subgroup CS NOp 2 + Largest concise Abelian subgroup CS NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 15 0 0.000000 0.000000 0.128906 + 2 1 0 0.000000 1.193330 -0.644531 + 3 1 0 1.033455 -0.596665 -0.644531 + 4 1 0 -1.033455 -0.596665 -0.644531 + --------------------------------------------------------------------- + Rotational constants (GHZ): 132.9742016 132.9742016 117.3787103 + Leave Link 202 at Fri Apr 5 09:20:51 2019, MaxMem= 13421772800 cpu: 0.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 12 primitive shells out of 97 were deleted. + AO basis set (Overlap normalization): + Atom P1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.243597362076 + 0.3124000000D+06 0.5764091004D-04 + 0.4680000000D+05 0.4478410293D-03 + 0.1065000000D+05 0.2346978532D-02 + 0.3018000000D+04 0.9772573146D-02 + 0.9868000000D+03 0.3411096726D-01 + 0.3574000000D+03 0.1000955474D+00 + 0.1396000000D+03 0.2340950740D+00 + 0.5763000000D+02 0.3818858240D+00 + 0.2460000000D+02 0.3174111914D+00 + 0.1012000000D+02 0.7089576183D-01 + 0.1805000000D+01 0.4038263680D-02 + Atom P1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.243597362076 + 0.3018000000D+04 -0.1081317431D-04 + 0.9868000000D+03 -0.2023738393D-03 + 0.3574000000D+03 -0.1662574110D-02 + 0.1396000000D+03 -0.1076395590D-01 + 0.5763000000D+02 -0.4608972279D-01 + 0.2460000000D+02 -0.1034635888D+00 + 0.1012000000D+02 0.5591776592D-01 + 0.4283000000D+01 0.5310306353D+00 + 0.1805000000D+01 0.5202543715D+00 + Atom P1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 0.243597362076 + 0.3018000000D+04 -0.1892550663D-05 + 0.9868000000D+03 0.5428187278D-05 + 0.1396000000D+03 0.2660144015D-03 + 0.5763000000D+02 0.9877977341D-03 + 0.2460000000D+02 0.4720659090D-02 + 0.1012000000D+02 -0.3298171869D-02 + 0.4283000000D+01 -0.7260629942D-01 + 0.1805000000D+01 -0.3366220404D+00 + 0.2782000000D+00 0.1153296401D+01 + Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.243597362076 + 0.6158000000D+00 0.1000000000D+01 + Atom P1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.243597362076 + 0.1055000000D+00 0.1000000000D+01 + Atom P1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.243597362076 + 0.4090000000D-01 0.1000000000D+01 + Atom P1 Shell 7 P 6 bf 7 - 9 0.000000000000 0.000000000000 0.243597362076 + 0.5049000000D+03 0.2432259834D-02 + 0.1194000000D+03 0.1929407536D-01 + 0.3796000000D+02 0.8841910987D-01 + 0.1395000000D+02 0.2545303458D+00 + 0.5457000000D+01 0.4398877607D+00 + 0.2177000000D+01 0.3832874854D+00 + Atom P1 Shell 8 P 6 bf 10 - 12 0.000000000000 0.000000000000 0.243597362076 + 0.1194000000D+03 -0.9580976701D-04 + 0.3796000000D+02 -0.7898985479D-03 + 0.1395000000D+02 -0.6425118319D-02 + 0.5457000000D+01 -0.1491216401D-01 + 0.2177000000D+01 -0.3173538774D-01 + 0.2877000000D+00 0.1011555363D+01 + Atom P1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.243597362076 + 0.8010000000D+00 0.1000000000D+01 + Atom P1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.243597362076 + 0.9714000000D-01 0.1000000000D+01 + Atom P1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.243597362076 + 0.3070000000D-01 0.1000000000D+01 + Atom P1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.243597362076 + 0.2160000000D+00 0.1000000000D+01 + Atom P1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.243597362076 + 0.6520000000D+00 0.1000000000D+01 + Atom P1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.243597362076 + 0.7750000000D-01 0.1000000000D+01 + Atom P1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.243597362076 + 0.4520000000D+00 0.1000000000D+01 + Atom P1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.243597362076 + 0.1650000000D+00 0.1000000000D+01 + Atom H2 Shell 17 S 3 bf 51 - 51 0.000000000000 2.255067787720 -1.217986810379 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H2 Shell 18 S 1 bf 52 - 52 0.000000000000 2.255067787720 -1.217986810379 + 0.3258000000D+00 0.1000000000D+01 + Atom H2 Shell 19 S 1 bf 53 - 53 0.000000000000 2.255067787720 -1.217986810379 + 0.1027000000D+00 0.1000000000D+01 + Atom H2 Shell 20 S 1 bf 54 - 54 0.000000000000 2.255067787720 -1.217986810379 + 0.2526000000D-01 0.1000000000D+01 + Atom H2 Shell 21 P 1 bf 55 - 57 0.000000000000 2.255067787720 -1.217986810379 + 0.1407000000D+01 0.1000000000D+01 + Atom H2 Shell 22 P 1 bf 58 - 60 0.000000000000 2.255067787720 -1.217986810379 + 0.3880000000D+00 0.1000000000D+01 + Atom H2 Shell 23 P 1 bf 61 - 63 0.000000000000 2.255067787720 -1.217986810379 + 0.1020000000D+00 0.1000000000D+01 + Atom H2 Shell 24 D 1 bf 64 - 68 0.000000000000 2.255067787720 -1.217986810379 + 0.1057000000D+01 0.1000000000D+01 + Atom H2 Shell 25 D 1 bf 69 - 73 0.000000000000 2.255067787720 -1.217986810379 + 0.2470000000D+00 0.1000000000D+01 + Atom H3 Shell 26 S 3 bf 74 - 74 1.952945991421 -1.127533893860 -1.217986810379 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H3 Shell 27 S 1 bf 75 - 75 1.952945991421 -1.127533893860 -1.217986810379 + 0.3258000000D+00 0.1000000000D+01 + Atom H3 Shell 28 S 1 bf 76 - 76 1.952945991421 -1.127533893860 -1.217986810379 + 0.1027000000D+00 0.1000000000D+01 + Atom H3 Shell 29 S 1 bf 77 - 77 1.952945991421 -1.127533893860 -1.217986810379 + 0.2526000000D-01 0.1000000000D+01 + Atom H3 Shell 30 P 1 bf 78 - 80 1.952945991421 -1.127533893860 -1.217986810379 + 0.1407000000D+01 0.1000000000D+01 + Atom H3 Shell 31 P 1 bf 81 - 83 1.952945991421 -1.127533893860 -1.217986810379 + 0.3880000000D+00 0.1000000000D+01 + Atom H3 Shell 32 P 1 bf 84 - 86 1.952945991421 -1.127533893860 -1.217986810379 + 0.1020000000D+00 0.1000000000D+01 + Atom H3 Shell 33 D 1 bf 87 - 91 1.952945991421 -1.127533893860 -1.217986810379 + 0.1057000000D+01 0.1000000000D+01 + Atom H3 Shell 34 D 1 bf 92 - 96 1.952945991421 -1.127533893860 -1.217986810379 + 0.2470000000D+00 0.1000000000D+01 + Atom H4 Shell 35 S 3 bf 97 - 97 -1.952945991421 -1.127533893860 -1.217986810379 + 0.3387000000D+02 0.2549486323D-01 + 0.5095000000D+01 0.1903627659D+00 + 0.1159000000D+01 0.8521620222D+00 + Atom H4 Shell 36 S 1 bf 98 - 98 -1.952945991421 -1.127533893860 -1.217986810379 + 0.3258000000D+00 0.1000000000D+01 + Atom H4 Shell 37 S 1 bf 99 - 99 -1.952945991421 -1.127533893860 -1.217986810379 + 0.1027000000D+00 0.1000000000D+01 + Atom H4 Shell 38 S 1 bf 100 - 100 -1.952945991421 -1.127533893860 -1.217986810379 + 0.2526000000D-01 0.1000000000D+01 + Atom H4 Shell 39 P 1 bf 101 - 103 -1.952945991421 -1.127533893860 -1.217986810379 + 0.1407000000D+01 0.1000000000D+01 + Atom H4 Shell 40 P 1 bf 104 - 106 -1.952945991421 -1.127533893860 -1.217986810379 + 0.3880000000D+00 0.1000000000D+01 + Atom H4 Shell 41 P 1 bf 107 - 109 -1.952945991421 -1.127533893860 -1.217986810379 + 0.1020000000D+00 0.1000000000D+01 + Atom H4 Shell 42 D 1 bf 110 - 114 -1.952945991421 -1.127533893860 -1.217986810379 + 0.1057000000D+01 0.1000000000D+01 + Atom H4 Shell 43 D 1 bf 115 - 119 -1.952945991421 -1.127533893860 -1.217986810379 + 0.2470000000D+00 0.1000000000D+01 + There are 83 symmetry adapted cartesian basis functions of A' symmetry. + There are 51 symmetry adapted cartesian basis functions of A" symmetry. + There are 72 symmetry adapted basis functions of A' symmetry. + There are 47 symmetry adapted basis functions of A" symmetry. + 119 basis functions, 196 primitive gaussians, 134 cartesian basis functions + 9 alpha electrons 9 beta electrons + nuclear repulsion energy 17.5135284332 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 09:20:52 2019, MaxMem= 13421772800 cpu: 1.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 119 RedAO= T EigKep= 2.05D-04 NBF= 72 47 + NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 72 47 + Leave Link 302 at Fri Apr 5 09:20:52 2019, MaxMem= 13421772800 cpu: 4.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 09:20:52 2019, MaxMem= 13421772800 cpu: 0.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 2.53D-02 ExpMax= 3.12D+05 ExpMxC= 9.87D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -342.218978717576 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) + Virtual (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) + (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) + (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) + (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) + (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) + (E) (A2) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) + (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) + (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) + (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) + (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) + The electronic state of the initial guess is 1-A1. + Leave Link 401 at Fri Apr 5 09:20:52 2019, MaxMem= 13421772800 cpu: 5.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=38441814. + IVT= 76946 IEndB= 76946 NGot= 13421772800 MDV= 13396114172 + LenX= 13396114172 LenY= 13396095775 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7140 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -342.456450179788 + DIIS: error= 3.44D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -342.456450179788 IErMin= 1 ErrMin= 3.44D-02 + ErrMax= 3.44D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-01 BMatP= 1.04D-01 + IDIUse=3 WtCom= 6.56D-01 WtEn= 3.44D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.532 Goal= None Shift= 0.000 + GapD= 0.532 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=2.50D-03 MaxDP=9.11D-02 OVMax= 4.56D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -342.486700833829 Delta-E= -0.030250654041 Rises=F Damp=F + DIIS: error= 2.36D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -342.486700833829 IErMin= 2 ErrMin= 2.36D-03 + ErrMax= 2.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.02D-04 BMatP= 1.04D-01 + IDIUse=3 WtCom= 9.76D-01 WtEn= 2.36D-02 + Coeff-Com: -0.352D-02 0.100D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.344D-02 0.100D+01 + Gap= 0.420 Goal= None Shift= 0.000 + RMSDP=6.15D-04 MaxDP=2.65D-02 DE=-3.03D-02 OVMax= 1.00D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -342.487471149215 Delta-E= -0.000770315386 Rises=F Damp=F + DIIS: error= 8.08D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -342.487471149215 IErMin= 3 ErrMin= 8.08D-04 + ErrMax= 8.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-05 BMatP= 6.02D-04 + IDIUse=3 WtCom= 9.92D-01 WtEn= 8.08D-03 + Coeff-Com: -0.468D-02-0.987D-01 0.110D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.464D-02-0.979D-01 0.110D+01 + Gap= 0.417 Goal= None Shift= 0.000 + RMSDP=9.02D-05 MaxDP=3.27D-03 DE=-7.70D-04 OVMax= 3.92D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -342.487559977140 Delta-E= -0.000088827925 Rises=F Damp=F + DIIS: error= 2.86D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -342.487559977140 IErMin= 4 ErrMin= 2.86D-04 + ErrMax= 2.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-06 BMatP= 3.06D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.86D-03 + Coeff-Com: -0.485D-03-0.267D-01-0.118D+00 0.115D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.483D-03-0.266D-01-0.118D+00 0.114D+01 + Gap= 0.418 Goal= None Shift= 0.000 + RMSDP=2.72D-05 MaxDP=1.07D-03 DE=-8.88D-05 OVMax= 1.77D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -342.487571073341 Delta-E= -0.000011096201 Rises=F Damp=F + DIIS: error= 8.19D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -342.487571073341 IErMin= 5 ErrMin= 8.19D-05 + ErrMax= 8.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-07 BMatP= 3.48D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.824D-03 0.441D-02-0.902D-01-0.268D-01 0.111D+01 + Coeff: 0.824D-03 0.441D-02-0.902D-01-0.268D-01 0.111D+01 + Gap= 0.418 Goal= None Shift= 0.000 + RMSDP=8.14D-06 MaxDP=2.23D-04 DE=-1.11D-05 OVMax= 5.66D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -342.487571976501 Delta-E= -0.000000903160 Rises=F Damp=F + DIIS: error= 1.18D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -342.487571976501 IErMin= 6 ErrMin= 1.18D-05 + ErrMax= 1.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-09 BMatP= 2.47D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.206D-03-0.224D-03 0.255D-01-0.328D-01-0.253D+00 0.126D+01 + Coeff: -0.206D-03-0.224D-03 0.255D-01-0.328D-01-0.253D+00 0.126D+01 + Gap= 0.418 Goal= None Shift= 0.000 + RMSDP=1.43D-06 MaxDP=4.17D-05 DE=-9.03D-07 OVMax= 1.04D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -342.487571998030 Delta-E= -0.000000021529 Rises=F Damp=F + DIIS: error= 1.49D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -342.487571998030 IErMin= 7 ErrMin= 1.49D-06 + ErrMax= 1.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-10 BMatP= 6.66D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.105D-04-0.182D-03 0.104D-02 0.396D-02-0.181D-01-0.857D-01 + Coeff-Com: 0.110D+01 + Coeff: -0.105D-04-0.182D-03 0.104D-02 0.396D-02-0.181D-01-0.857D-01 + Coeff: 0.110D+01 + Gap= 0.418 Goal= None Shift= 0.000 + RMSDP=1.58D-07 MaxDP=3.42D-06 DE=-2.15D-08 OVMax= 9.67D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -342.487571998373 Delta-E= -0.000000000343 Rises=F Damp=F + DIIS: error= 3.31D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -342.487571998373 IErMin= 8 ErrMin= 3.31D-07 + ErrMax= 3.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-12 BMatP= 1.19D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.525D-05 0.283D-04-0.613D-03 0.158D-03 0.726D-02-0.202D-01 + Coeff-Com: -0.103D+00 0.112D+01 + Coeff: 0.525D-05 0.283D-04-0.613D-03 0.158D-03 0.726D-02-0.202D-01 + Coeff: -0.103D+00 0.112D+01 + Gap= 0.418 Goal= None Shift= 0.000 + RMSDP=2.34D-08 MaxDP=6.35D-07 DE=-3.43D-10 OVMax= 2.05D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -342.487571998385 Delta-E= -0.000000000012 Rises=F Damp=F + DIIS: error= 9.93D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -342.487571998385 IErMin= 9 ErrMin= 9.93D-08 + ErrMax= 9.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-13 BMatP= 3.21D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.124D-05-0.790D-06 0.153D-03-0.230D-03-0.164D-02 0.118D-01 + Coeff-Com: -0.307D-01-0.277D+00 0.130D+01 + Coeff: -0.124D-05-0.790D-06 0.153D-03-0.230D-03-0.164D-02 0.118D-01 + Coeff: -0.307D-01-0.277D+00 0.130D+01 + Gap= 0.418 Goal= None Shift= 0.000 + RMSDP=7.31D-09 MaxDP=2.11D-07 DE=-1.23D-11 OVMax= 4.31D-07 + + SCF Done: E(ROHF) = -342.487571998 A.U. after 9 cycles + NFock= 9 Conv=0.73D-08 -V/T= 2.0002 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 3.424279455498D+02 PE=-8.506940546319D+02 EE= 1.482650086504D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Fri Apr 5 09:20:54 2019, MaxMem= 13421772800 cpu: 32.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + ExpMin= 2.53D-02 ExpMax= 3.12D+05 ExpMxC= 9.87D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 5.17D-04 + Largest core mixing into a valence orbital is 1.39D-04 + Largest valence mixing into a core orbital is 5.17D-04 + Largest core mixing into a valence orbital is 1.39D-04 + Range of M.O.s used for correlation: 6 119 + NBasis= 119 NAE= 9 NBE= 9 NFC= 5 NFV= 0 + NROrb= 114 NOA= 4 NOB= 4 NVA= 110 NVB= 110 + + **** Warning!!: The largest alpha MO coefficient is 0.23892889D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.23892889D+02 + + Singles contribution to E2= -0.4311822602D-14 + Leave Link 801 at Fri Apr 5 09:20:54 2019, MaxMem= 13421772800 cpu: 9.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 4 LenV= 13421196955 + LASXX= 1438717 LTotXX= 1438717 LenRXX= 2920170 + LTotAB= 1481453 MaxLAS= 3003672 LenRXY= 0 + NonZer= 4358887 LenScr= 7208960 LnRSAI= 3003672 + LnScr1= 5046272 LExtra= 0 Total= 18179074 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 4 LenV= 13421196955 + LASXX= 1438717 LTotXX= 1438717 LenRXX= 2817952 + LTotAB= 1379235 MaxLAS= 3003672 LenRXY= 0 + NonZer= 4256669 LenScr= 6815744 LnRSAI= 3003672 + LnScr1= 5046272 LExtra= 0 Total= 17683640 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 4. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.6841591684D-02 E2= -0.1413710864D-01 + alpha-beta T2 = 0.6002756848D-01 E2= -0.1453295770D+00 + beta-beta T2 = 0.6841591684D-02 E2= -0.1413710864D-01 + ANorm= 0.1036200150D+01 + E2 = -0.1736037943D+00 EUMP2 = -0.34266117579267D+03 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.34248757200D+03 E(PMP2)= -0.34266117579D+03 + Leave Link 804 at Fri Apr 5 09:20:55 2019, MaxMem= 13421772800 cpu: 28.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 5 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=38366542. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 7140 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + MP4(R+Q)= 0.29725512D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 4.6389844D-02 conv= 1.00D-05. + RLE energy= -0.1689221067 + E3= -0.24914071D-01 EROMP3= -0.34268608986D+03 + E4(SDQ)= -0.28391441D-02 ROMP4(SDQ)= -0.34268892901D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.16879235 E(Corr)= -342.65636435 + NORM(A)= 0.10338960D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.4338194D-01 conv= 1.00D-05. + RLE energy= -0.1747326673 + DE(Corr)= -0.19319076 E(CORR)= -342.68076276 Delta=-2.44D-02 + NORM(A)= 0.10366144D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.0169173D-01 conv= 1.00D-05. + RLE energy= -0.1865340773 + DE(Corr)= -0.19460127 E(CORR)= -342.68217327 Delta=-1.41D-03 + NORM(A)= 0.10432147D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.1465781D-01 conv= 1.00D-05. + RLE energy= -0.2014755689 + DE(Corr)= -0.19759773 E(CORR)= -342.68516973 Delta=-3.00D-03 + NORM(A)= 0.10534945D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 5.7261447D-03 conv= 1.00D-05. + RLE energy= -0.2012969990 + DE(Corr)= -0.20152321 E(CORR)= -342.68909520 Delta=-3.93D-03 + NORM(A)= 0.10535034D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 2.4841452D-03 conv= 1.00D-05. + RLE energy= -0.2015576509 + DE(Corr)= -0.20148810 E(CORR)= -342.68906010 Delta= 3.51D-05 + NORM(A)= 0.10537314D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 4.6879195D-04 conv= 1.00D-05. + RLE energy= -0.2015584218 + DE(Corr)= -0.20155720 E(CORR)= -342.68912920 Delta=-6.91D-05 + NORM(A)= 0.10537386D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.5587113D-04 conv= 1.00D-05. + RLE energy= -0.2015574606 + DE(Corr)= -0.20155832 E(CORR)= -342.68913031 Delta=-1.12D-06 + NORM(A)= 0.10537368D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 4.9377348D-05 conv= 1.00D-05. + RLE energy= -0.2015571679 + DE(Corr)= -0.20155723 E(CORR)= -342.68912923 Delta= 1.08D-06 + NORM(A)= 0.10537367D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 1.8409500D-05 conv= 1.00D-05. + RLE energy= -0.2015574011 + DE(Corr)= -0.20155730 E(CORR)= -342.68912930 Delta=-7.24D-08 + NORM(A)= 0.10537369D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 44 + NAB= 16 NAA= 6 NBB= 6. + Norm of the A-vectors is 6.0013581D-06 conv= 1.00D-05. + RLE energy= -0.2015574083 + DE(Corr)= -0.20155738 E(CORR)= -342.68912938 Delta=-7.64D-08 + NORM(A)= 0.10537370D+01 + CI/CC converged in 11 iterations to DelEn=-7.64D-08 Conv= 1.00D-07 ErrA1= 6.00D-06 Conv= 1.00D-05 + Largest amplitude= 2.95D-02 + Time for triples= 7375.41 seconds. + T4(CCSD)= -0.73344820D-02 + T5(CCSD)= 0.17753654D-03 + CCSD(T)= -0.34269628632D+03 + Discarding MO integrals. + Leave Link 913 at Fri Apr 5 09:26:44 2019, MaxMem= 13421772800 cpu: 8063.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) + Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) + (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) + (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) + (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) + (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) + (E) (A2) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) + (E) (E) (A1) (A1) (A1) (E) (E) (A2) (E) (E) (A1) + (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) + (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) + (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) + The electronic state is 1-A1. + Alpha occ. eigenvalues -- -79.94724 -7.48972 -5.38311 -5.38311 -5.38221 + Alpha occ. eigenvalues -- -0.85425 -0.51974 -0.51974 -0.38894 + Alpha virt. eigenvalues -- 0.02923 0.05376 0.05376 0.08179 0.09025 + Alpha virt. eigenvalues -- 0.09025 0.13761 0.16739 0.16739 0.19981 + Alpha virt. eigenvalues -- 0.19981 0.20168 0.27599 0.27599 0.29160 + Alpha virt. eigenvalues -- 0.30810 0.30810 0.32460 0.32659 0.32659 + Alpha virt. eigenvalues -- 0.33287 0.38021 0.38021 0.38367 0.56725 + Alpha virt. eigenvalues -- 0.56725 0.56873 0.60142 0.60142 0.63142 + Alpha virt. eigenvalues -- 0.65789 0.66653 0.72992 0.72992 0.74858 + Alpha virt. eigenvalues -- 0.76544 0.76544 0.78328 0.78328 0.86002 + Alpha virt. eigenvalues -- 0.93218 0.93218 0.96696 0.97676 1.00552 + Alpha virt. eigenvalues -- 1.00552 1.02776 1.02776 1.03371 1.14926 + Alpha virt. eigenvalues -- 1.14926 1.17182 1.19890 1.19890 1.26179 + Alpha virt. eigenvalues -- 1.26179 1.27255 1.47020 1.50305 1.50305 + Alpha virt. eigenvalues -- 1.51072 1.62601 1.62601 1.64282 1.67694 + Alpha virt. eigenvalues -- 1.67694 1.78859 1.78859 1.79497 1.88653 + Alpha virt. eigenvalues -- 1.99101 2.15559 2.15559 2.16839 2.26899 + Alpha virt. eigenvalues -- 2.26899 2.31369 2.41620 2.41620 2.69630 + Alpha virt. eigenvalues -- 2.90923 2.90923 3.45478 3.58496 3.58496 + Alpha virt. eigenvalues -- 3.90534 3.90534 3.92181 3.98972 3.98972 + Alpha virt. eigenvalues -- 4.11552 4.12959 4.12959 4.19877 4.31446 + Alpha virt. eigenvalues -- 4.43957 4.43957 4.47545 4.52181 4.52181 + Alpha virt. eigenvalues -- 4.54178 4.67001 4.74411 4.74411 4.80969 + Alpha virt. eigenvalues -- 4.80969 4.86221 5.33968 5.33968 8.41415 + Molecular Orbital Coefficients: + 1 2 3 4 5 + (A1)--O (A1)--O (E)--O (E)--O (A1)--O + Eigenvalues -- -79.94724 -7.48972 -5.38311 -5.38311 -5.38221 + 1 1 P 1S 1.00103 -0.27253 0.00000 0.00000 -0.00156 + 2 2S -0.00319 0.99294 0.00000 0.00000 0.00723 + 3 3S 0.00075 -0.01055 0.00000 0.00000 0.00049 + 4 4S -0.00099 0.06263 0.00000 0.00000 -0.00245 + 5 5S -0.00084 0.00831 0.00000 0.00000 0.00343 + 6 6S -0.00010 0.00017 0.00000 0.00000 -0.00084 + 7 7PX 0.00000 0.00000 0.96032 0.00000 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.96032 0.00000 + 9 7PZ -0.00009 -0.00453 0.00000 0.00000 0.96135 + 10 8PX 0.00000 0.00000 -0.00732 0.00000 0.00000 + 11 8PY 0.00000 0.00000 0.00000 -0.00732 0.00000 + 12 8PZ -0.00017 0.00144 0.00000 0.00000 -0.00575 + 13 9PX 0.00000 0.00000 0.07895 0.00000 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.07895 0.00000 + 15 9PZ 0.00008 -0.00182 0.00000 0.00000 0.07664 + 16 10PX 0.00000 0.00000 -0.00096 0.00000 0.00000 + 17 10PY 0.00000 0.00000 0.00000 -0.00096 0.00000 + 18 10PZ 0.00029 -0.00198 0.00000 0.00000 0.00051 + 19 11PX 0.00000 0.00000 -0.00035 0.00000 0.00000 + 20 11PY 0.00000 0.00000 0.00000 -0.00035 0.00000 + 21 11PZ 0.00001 0.00001 0.00000 0.00000 -0.00008 + 22 12D 0 0.00003 0.00006 0.00000 0.00000 0.00226 + 23 12D+1 0.00000 0.00000 0.00377 0.00000 0.00000 + 24 12D-1 0.00000 0.00000 0.00000 0.00377 0.00000 + 25 12D+2 0.00000 0.00000 0.00000 0.00094 0.00000 + 26 12D-2 0.00000 0.00000 0.00094 0.00000 0.00000 + 27 13D 0 -0.00001 -0.00035 0.00000 0.00000 -0.00100 + 28 13D+1 0.00000 0.00000 -0.00114 0.00000 0.00000 + 29 13D-1 0.00000 0.00000 0.00000 -0.00114 0.00000 + 30 13D+2 0.00000 0.00000 0.00000 -0.00016 0.00000 + 31 13D-2 0.00000 0.00000 -0.00016 0.00000 0.00000 + 32 14D 0 -0.00002 0.00008 0.00000 0.00000 -0.00050 + 33 14D+1 0.00000 0.00000 0.00021 0.00000 0.00000 + 34 14D-1 0.00000 0.00000 0.00000 0.00021 0.00000 + 35 14D+2 0.00000 0.00000 0.00000 0.00029 0.00000 + 36 14D-2 0.00000 0.00000 0.00029 0.00000 0.00000 + 37 15F 0 0.00001 0.00008 0.00000 0.00000 -0.00028 + 38 15F+1 0.00000 0.00000 -0.00018 0.00000 0.00000 + 39 15F-1 0.00000 0.00000 0.00000 -0.00018 0.00000 + 40 15F+2 0.00000 0.00000 0.00000 0.00004 0.00000 + 41 15F-2 0.00000 0.00000 0.00004 0.00000 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 -0.00001 -0.00010 0.00000 0.00000 0.00019 + 44 16F 0 -0.00001 -0.00008 0.00000 0.00000 -0.00004 + 45 16F+1 0.00000 0.00000 -0.00071 0.00000 0.00000 + 46 16F-1 0.00000 0.00000 0.00000 -0.00071 0.00000 + 47 16F+2 0.00000 0.00000 0.00000 -0.00064 0.00000 + 48 16F-2 0.00000 0.00000 -0.00064 0.00000 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 0.00001 0.00005 0.00000 0.00000 -0.00019 + 51 2 H 1S 0.00000 0.00022 0.00000 0.00042 -0.00028 + 52 2S -0.00004 0.00084 0.00000 0.00431 -0.00124 + 53 3S 0.00025 -0.00214 0.00000 0.00088 -0.00038 + 54 4S 0.00001 -0.00001 0.00000 0.00033 0.00009 + 55 5PX 0.00000 0.00000 -0.00007 0.00000 0.00000 + 56 5PY 0.00000 -0.00002 0.00000 0.00002 -0.00005 + 57 5PZ 0.00000 0.00002 0.00000 0.00001 -0.00004 + 58 6PX 0.00000 0.00000 0.00088 0.00000 0.00000 + 59 6PY 0.00004 -0.00032 0.00000 -0.00095 0.00082 + 60 6PZ -0.00001 0.00008 0.00000 0.00053 0.00039 + 61 7PX 0.00000 0.00000 0.00027 0.00000 0.00000 + 62 7PY -0.00005 0.00064 0.00000 0.00004 0.00021 + 63 7PZ 0.00002 -0.00032 0.00000 -0.00005 -0.00009 + 64 8D 0 0.00000 -0.00003 0.00000 0.00000 -0.00004 + 65 8D+1 0.00000 0.00000 -0.00003 0.00000 0.00000 + 66 8D-1 -0.00001 0.00001 0.00000 0.00018 -0.00002 + 67 8D+2 0.00000 -0.00003 0.00000 0.00012 -0.00005 + 68 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 + 69 9D 0 0.00001 -0.00008 0.00000 0.00015 0.00031 + 70 9D+1 0.00000 0.00000 0.00004 0.00000 0.00000 + 71 9D-1 0.00001 0.00008 0.00000 0.00009 -0.00032 + 72 9D+2 0.00002 0.00000 0.00000 0.00030 0.00028 + 73 9D-2 0.00000 0.00000 -0.00075 0.00000 0.00000 + 74 3 H 1S 0.00000 0.00022 0.00037 -0.00021 -0.00028 + 75 2S -0.00004 0.00084 0.00373 -0.00215 -0.00124 + 76 3S 0.00025 -0.00214 0.00076 -0.00044 -0.00038 + 77 4S 0.00001 -0.00001 0.00028 -0.00016 0.00009 + 78 5PX 0.00000 -0.00002 0.00000 -0.00004 -0.00005 + 79 5PY 0.00000 0.00001 -0.00004 -0.00005 0.00003 + 80 5PZ 0.00000 0.00002 0.00001 -0.00001 -0.00004 + 81 6PX 0.00003 -0.00028 -0.00049 0.00079 0.00071 + 82 6PY -0.00002 0.00016 0.00079 0.00043 -0.00041 + 83 6PZ -0.00001 0.00008 0.00046 -0.00026 0.00039 + 84 7PX -0.00004 0.00055 0.00010 0.00010 0.00018 + 85 7PY 0.00003 -0.00032 0.00010 0.00021 -0.00010 + 86 7PZ 0.00002 -0.00032 -0.00004 0.00002 -0.00009 + 87 8D 0 0.00000 -0.00003 0.00000 0.00000 -0.00004 + 88 8D+1 -0.00001 0.00001 0.00012 -0.00009 -0.00002 + 89 8D-1 0.00000 -0.00001 -0.00009 0.00002 0.00001 + 90 8D+2 0.00000 0.00002 -0.00005 0.00003 0.00002 + 91 8D-2 0.00000 -0.00003 0.00009 -0.00005 -0.00004 + 92 9D 0 0.00001 -0.00008 0.00013 -0.00008 0.00031 + 93 9D+1 0.00001 0.00007 0.00008 -0.00002 -0.00028 + 94 9D-1 0.00000 -0.00004 -0.00002 0.00005 0.00016 + 95 9D+2 -0.00001 0.00000 -0.00045 -0.00049 -0.00014 + 96 9D-2 0.00001 0.00000 0.00003 -0.00045 0.00024 + 97 4 H 1S 0.00000 0.00022 -0.00037 -0.00021 -0.00028 + 98 2S -0.00004 0.00084 -0.00373 -0.00215 -0.00124 + 99 3S 0.00025 -0.00214 -0.00076 -0.00044 -0.00038 + 100 4S 0.00001 -0.00001 -0.00028 -0.00016 0.00009 + 101 5PX 0.00000 0.00002 0.00000 0.00004 0.00005 + 102 5PY 0.00000 0.00001 0.00004 -0.00005 0.00003 + 103 5PZ 0.00000 0.00002 -0.00001 -0.00001 -0.00004 + 104 6PX -0.00003 0.00028 -0.00049 -0.00079 -0.00071 + 105 6PY -0.00002 0.00016 -0.00079 0.00043 -0.00041 + 106 6PZ -0.00001 0.00008 -0.00046 -0.00026 0.00039 + 107 7PX 0.00004 -0.00055 0.00010 -0.00010 -0.00018 + 108 7PY 0.00003 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0.51206 0.00000 + 4 4S 0.15495 0.07748 0.07748 0.00000 + 5 5S 0.50518 0.25259 0.25259 0.00000 + 6 6S -0.03438 -0.01719 -0.01719 0.00000 + 7 7PX 1.92768 0.96384 0.96384 0.00000 + 8 7PY 1.92768 0.96384 0.96384 0.00000 + 9 7PZ 1.93380 0.96690 0.96690 0.00000 + 10 8PX 0.57924 0.28962 0.28962 0.00000 + 11 8PY 0.57924 0.28962 0.28962 0.00000 + 12 8PZ 0.77050 0.38525 0.38525 0.00000 + 13 9PX 0.17086 0.08543 0.08543 0.00000 + 14 9PY 0.17086 0.08543 0.08543 0.00000 + 15 9PZ 0.21266 0.10633 0.10633 0.00000 + 16 10PX 0.29814 0.14907 0.14907 0.00000 + 17 10PY 0.29814 0.14907 0.14907 0.00000 + 18 10PZ 0.50728 0.25364 0.25364 0.00000 + 19 11PX -0.00032 -0.00016 -0.00016 0.00000 + 20 11PY -0.00032 -0.00016 -0.00016 0.00000 + 21 11PZ 0.01860 0.00930 0.00930 0.00000 + 22 12D 0 0.00001 0.00001 0.00001 0.00000 + 23 12D+1 0.04840 0.02420 0.02420 0.00000 + 24 12D-1 0.04840 0.02420 0.02420 0.00000 + 25 12D+2 0.02731 0.01366 0.01366 0.00000 + 26 12D-2 0.02731 0.01366 0.01366 0.00000 + 27 13D 0 0.00006 0.00003 0.00003 0.00000 + 28 13D+1 0.02361 0.01181 0.01181 0.00000 + 29 13D-1 0.02361 0.01181 0.01181 0.00000 + 30 13D+2 0.01357 0.00679 0.00679 0.00000 + 31 13D-2 0.01357 0.00679 0.00679 0.00000 + 32 14D 0 0.00000 0.00000 0.00000 0.00000 + 33 14D+1 0.01128 0.00564 0.00564 0.00000 + 34 14D-1 0.01128 0.00564 0.00564 0.00000 + 35 14D+2 0.00209 0.00104 0.00104 0.00000 + 36 14D-2 0.00209 0.00104 0.00104 0.00000 + 37 15F 0 0.00217 0.00108 0.00108 0.00000 + 38 15F+1 0.00046 0.00023 0.00023 0.00000 + 39 15F-1 0.00046 0.00023 0.00023 0.00000 + 40 15F+2 0.00535 0.00268 0.00268 0.00000 + 41 15F-2 0.00535 0.00268 0.00268 0.00000 + 42 15F+3 0.00000 0.00000 0.00000 0.00000 + 43 15F-3 0.00217 0.00108 0.00108 0.00000 + 44 16F 0 -0.00013 -0.00006 -0.00006 0.00000 + 45 16F+1 0.00050 0.00025 0.00025 0.00000 + 46 16F-1 0.00050 0.00025 0.00025 0.00000 + 47 16F+2 0.00108 0.00054 0.00054 0.00000 + 48 16F-2 0.00108 0.00054 0.00054 0.00000 + 49 16F+3 0.00000 0.00000 0.00000 0.00000 + 50 16F-3 -0.00049 -0.00024 -0.00024 0.00000 + 51 2 H 1S 0.23925 0.11963 0.11963 0.00000 + 52 2S 0.50315 0.25158 0.25158 0.00000 + 53 3S 0.16324 0.08162 0.08162 0.00000 + 54 4S 0.00501 0.00250 0.00250 0.00000 + 55 5PX 0.00036 0.00018 0.00018 0.00000 + 56 5PY 0.00285 0.00142 0.00142 0.00000 + 57 5PZ 0.00171 0.00085 0.00085 0.00000 + 58 6PX 0.00372 0.00186 0.00186 0.00000 + 59 6PY 0.00835 0.00417 0.00417 0.00000 + 60 6PZ 0.00718 0.00359 0.00359 0.00000 + 61 7PX -0.01006 -0.00503 -0.00503 0.00000 + 62 7PY -0.00110 -0.00055 -0.00055 0.00000 + 63 7PZ -0.00430 -0.00215 -0.00215 0.00000 + 64 8D 0 0.00023 0.00012 0.00012 0.00000 + 65 8D+1 0.00004 0.00002 0.00002 0.00000 + 66 8D-1 0.00030 0.00015 0.00015 0.00000 + 67 8D+2 0.00029 0.00015 0.00015 0.00000 + 68 8D-2 0.00024 0.00012 0.00012 0.00000 + 69 9D 0 0.00009 0.00004 0.00004 0.00000 + 70 9D+1 0.00042 0.00021 0.00021 0.00000 + 71 9D-1 0.00022 0.00011 0.00011 0.00000 + 72 9D+2 -0.00011 -0.00006 -0.00006 0.00000 + 73 9D-2 -0.00132 -0.00066 -0.00066 0.00000 + 74 3 H 1S 0.23925 0.11963 0.11963 0.00000 + 75 2S 0.50315 0.25158 0.25158 0.00000 + 76 3S 0.16324 0.08162 0.08162 0.00000 + 77 4S 0.00501 0.00250 0.00250 0.00000 + 78 5PX 0.00223 0.00111 0.00111 0.00000 + 79 5PY 0.00098 0.00049 0.00049 0.00000 + 80 5PZ 0.00171 0.00085 0.00085 0.00000 + 81 6PX 0.00719 0.00360 0.00360 0.00000 + 82 6PY 0.00488 0.00244 0.00244 0.00000 + 83 6PZ 0.00718 0.00359 0.00359 0.00000 + 84 7PX -0.00334 -0.00167 -0.00167 0.00000 + 85 7PY -0.00782 -0.00391 -0.00391 0.00000 + 86 7PZ -0.00430 -0.00215 -0.00215 0.00000 + 87 8D 0 0.00023 0.00012 0.00012 0.00000 + 88 8D+1 0.00024 0.00012 0.00012 0.00000 + 89 8D-1 0.00011 0.00005 0.00005 0.00000 + 90 8D+2 0.00026 0.00013 0.00013 0.00000 + 91 8D-2 0.00028 0.00014 0.00014 0.00000 + 92 9D 0 0.00009 0.00004 0.00004 0.00000 + 93 9D+1 0.00027 0.00013 0.00013 0.00000 + 94 9D-1 0.00037 0.00018 0.00018 0.00000 + 95 9D+2 -0.00102 -0.00051 -0.00051 0.00000 + 96 9D-2 -0.00041 -0.00021 -0.00021 0.00000 + 97 4 H 1S 0.23925 0.11963 0.11963 0.00000 + 98 2S 0.50315 0.25158 0.25158 0.00000 + 99 3S 0.16324 0.08162 0.08162 0.00000 + 100 4S 0.00501 0.00250 0.00250 0.00000 + 101 5PX 0.00223 0.00111 0.00111 0.00000 + 102 5PY 0.00098 0.00049 0.00049 0.00000 + 103 5PZ 0.00171 0.00085 0.00085 0.00000 + 104 6PX 0.00719 0.00360 0.00360 0.00000 + 105 6PY 0.00488 0.00244 0.00244 0.00000 + 106 6PZ 0.00718 0.00359 0.00359 0.00000 + 107 7PX -0.00334 -0.00167 -0.00167 0.00000 + 108 7PY -0.00782 -0.00391 -0.00391 0.00000 + 109 7PZ -0.00430 -0.00215 -0.00215 0.00000 + 110 8D 0 0.00023 0.00012 0.00012 0.00000 + 111 8D+1 0.00024 0.00012 0.00012 0.00000 + 112 8D-1 0.00011 0.00005 0.00005 0.00000 + 113 8D+2 0.00026 0.00013 0.00013 0.00000 + 114 8D-2 0.00028 0.00014 0.00014 0.00000 + 115 9D 0 0.00009 0.00004 0.00004 0.00000 + 116 9D+1 0.00027 0.00013 0.00013 0.00000 + 117 9D-1 0.00037 0.00018 0.00018 0.00000 + 118 9D+2 -0.00102 -0.00051 -0.00051 0.00000 + 119 9D-2 -0.00041 -0.00021 -0.00021 0.00000 + Condensed to atoms (all electrons): + 1 2 3 4 + 1 P 14.117137 0.374533 0.374533 0.374533 + 2 H 0.374533 0.552543 -0.003660 -0.003660 + 3 H 0.374533 -0.003660 0.552543 -0.003660 + 4 H 0.374533 -0.003660 -0.003660 0.552543 + Atomic-Atomic Spin Densities. + 1 2 3 4 + 1 P 0.000000 0.000000 0.000000 0.000000 + 2 H 0.000000 0.000000 0.000000 0.000000 + 3 H 0.000000 0.000000 0.000000 0.000000 + 4 H 0.000000 0.000000 0.000000 0.000000 + Mulliken charges and spin densities: + 1 2 + 1 P -0.240735 0.000000 + 2 H 0.080245 0.000000 + 3 H 0.080245 0.000000 + 4 H 0.080245 0.000000 + Sum of Mulliken charges = 0.00000 0.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 P 0.000000 0.000000 + Electronic spatial extent (au): = 55.6197 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= -0.6719 Tot= 0.6719 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -14.9036 YY= -14.9036 ZZ= -17.3000 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 0.7988 YY= 0.7988 ZZ= -1.5976 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= -0.1184 ZZZ= -1.7204 XYY= 0.0000 + XXY= 0.1184 XXZ= -0.2351 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -0.2351 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -31.5263 YYYY= -31.5263 ZZZZ= -37.2666 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.6098 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -10.5088 XXZZ= -11.0236 YYZZ= -11.0236 + XXYZ= 0.6098 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.751352843320D+01 E-N=-8.506940537358D+02 KE= 3.424279455498D+02 + Symmetry A' KE= 3.108607799317D+02 + Symmetry A" KE= 3.156716561812D+01 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 (A1)--O -79.947241 106.213618 + 2 (A1)--O -7.489719 15.857853 + 3 (E)--O -5.383110 14.764826 + 4 (E)--O -5.383110 14.764826 + 5 (A1)--O -5.382208 14.788444 + 6 (A1)--O -0.854250 1.455545 + 7 (E)--O -0.519735 1.018757 + 8 (E)--O -0.519735 1.018757 + 9 (A1)--O -0.388938 1.331347 + 10 (A1)--V 0.029233 0.084930 + 11 (E)--V 0.053760 0.075639 + 12 (E)--V 0.053760 0.075639 + 13 (A1)--V 0.081786 0.145602 + 14 (E)--V 0.090249 0.160347 + 15 (E)--V 0.090249 0.160347 + 16 (A1)--V 0.137606 0.389663 + 17 (E)--V 0.167388 0.601683 + 18 (E)--V 0.167388 0.601683 + 19 (E)--V 0.199811 0.286093 + 20 (E)--V 0.199811 0.286093 + 21 (A1)--V 0.201679 0.291678 + 22 (E)--V 0.275990 0.412706 + 23 (E)--V 0.275990 0.412706 + 24 (A1)--V 0.291601 0.442879 + 25 (E)--V 0.308105 0.366790 + 26 (E)--V 0.308105 0.366790 + 27 (A1)--V 0.324601 0.549220 + 28 (E)--V 0.326588 0.355910 + 29 (E)--V 0.326588 0.355910 + 30 (A2)--V 0.332868 0.353059 + 31 (E)--V 0.380208 0.767527 + 32 (E)--V 0.380208 0.767527 + 33 (A1)--V 0.383666 0.980931 + 34 (E)--V 0.567248 0.938574 + 35 (E)--V 0.567248 0.938574 + 36 (A1)--V 0.568726 0.964305 + 37 (E)--V 0.601423 0.921025 + 38 (E)--V 0.601423 0.921025 + 39 (A1)--V 0.631420 0.925186 + 40 (A1)--V 0.657895 0.971939 + 41 (A1)--V 0.666533 0.997486 + 42 (E)--V 0.729923 0.882637 + 43 (E)--V 0.729923 0.882637 + 44 (A2)--V 0.748576 0.841111 + 45 (E)--V 0.765436 1.141896 + 46 (E)--V 0.765436 1.141896 + 47 (E)--V 0.783275 1.103392 + 48 (E)--V 0.783275 1.103392 + 49 (A1)--V 0.860021 1.664453 + 50 (E)--V 0.932180 1.054726 + 51 (E)--V 0.932180 1.054726 + 52 (A1)--V 0.966964 1.384918 + 53 (A2)--V 0.976763 1.045083 + 54 (E)--V 1.005524 1.121414 + 55 (E)--V 1.005524 1.121414 + 56 (E)--V 1.027760 1.113440 + 57 (E)--V 1.027760 1.113440 + 58 (A1)--V 1.033712 1.097783 + 59 (E)--V 1.149260 1.307047 + 60 (E)--V 1.149260 1.307047 + 61 (A1)--V 1.171815 1.347477 + 62 (E)--V 1.198899 1.281485 + 63 (E)--V 1.198899 1.281485 + 64 (E)--V 1.261792 1.893916 + 65 (E)--V 1.261792 1.893916 + 66 (A2)--V 1.272554 1.314532 + 67 (A1)--V 1.470200 2.158944 + 68 (E)--V 1.503049 1.827883 + 69 (E)--V 1.503049 1.827883 + 70 (A2)--V 1.510724 1.747995 + 71 (E)--V 1.626011 2.035921 + 72 (E)--V 1.626011 2.035921 + 73 (A1)--V 1.642824 2.577316 + 74 (E)--V 1.676937 2.576003 + 75 (E)--V 1.676937 2.576003 + 76 (E)--V 1.788589 2.632237 + 77 (E)--V 1.788589 2.632237 + 78 (A1)--V 1.794970 2.714708 + 79 (A1)--V 1.886532 2.368690 + 80 (A1)--V 1.991015 4.008976 + 81 (E)--V 2.155590 2.870582 + 82 (E)--V 2.155590 2.870582 + 83 (A2)--V 2.168386 2.629769 + 84 (E)--V 2.268986 2.810248 + 85 (E)--V 2.268986 2.810248 + 86 (A1)--V 2.313694 3.000116 + 87 (E)--V 2.416197 3.574405 + 88 (E)--V 2.416197 3.574405 + 89 (A1)--V 2.696298 7.056179 + 90 (E)--V 2.909229 6.050666 + 91 (E)--V 2.909229 6.050666 + 92 (A1)--V 3.454775 5.332736 + 93 (E)--V 3.584962 6.504824 + 94 (E)--V 3.584962 6.504824 + 95 (E)--V 3.905341 4.180846 + 96 (E)--V 3.905341 4.180846 + 97 (A2)--V 3.921808 4.225611 + 98 (E)--V 3.989717 4.424793 + 99 (E)--V 3.989717 4.424793 + 100 (A1)--V 4.115521 4.407554 + 101 (E)--V 4.129594 4.512716 + 102 (E)--V 4.129594 4.512716 + 103 (A2)--V 4.198774 4.526797 + 104 (A1)--V 4.314462 4.934942 + 105 (E)--V 4.439566 4.980070 + 106 (E)--V 4.439566 4.980070 + 107 (A1)--V 4.475446 5.473504 + 108 (E)--V 4.521805 5.085006 + 109 (E)--V 4.521805 5.085006 + 110 (A2)--V 4.541777 5.096889 + 111 (A1)--V 4.670007 5.237650 + 112 (E)--V 4.744111 5.304288 + 113 (E)--V 4.744111 5.304288 + 114 (E)--V 4.809686 5.501725 + 115 (E)--V 4.809686 5.501725 + 116 (A1)--V 4.862206 6.735623 + 117 (E)--V 5.339682 6.186590 + 118 (E)--V 5.339682 6.186590 + 119 (A1)--V 8.414155 14.844467 + Total kinetic energy from orbitals= 3.424279455498D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 P(31) 0.00000 0.00000 0.00000 0.00000 + 2 H(1) 0.00000 0.00000 0.00000 0.00000 + 3 H(1) 0.00000 0.00000 0.00000 0.00000 + 4 H(1) 0.00000 0.00000 0.00000 0.00000 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom 0.000000 0.000000 0.000000 + 2 Atom 0.000000 0.000000 0.000000 + 3 Atom 0.000000 0.000000 0.000000 + 4 Atom 0.000000 0.000000 0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 1 P(31) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 + 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 + Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Fri Apr 5 09:26:45 2019, MaxMem= 13421772800 cpu: 7.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\H3P1\LOOS\05-Apr-2019 + \0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\P\X,1,1.\H,1,1. + 42205572,2,122.9486097\H,1,1.42205572,2,122.9486097,3,120.,0\H,1,1.422 + 05572,2,122.9486097,3,-120.,0\\Version=ES64L-G09RevD.01\State=1-A1\HF= + -342.487572\MP2=-342.6611758\MP3=-342.6860899\PUHF=-342.487572\PMP2-0= + -342.6611758\MP4SDQ=-342.688929\CCSD=-342.6891294\CCSD(T)=-342.6962863 + \RMSD=7.312e-09\PG=C03V [C3(P1),3SGV(H1)]\\@ + + + TERRY FORSTER, PORTLY ATLANTA BRAVES RELIEVER, + ANNOUNCING THAT HE WAS GOING TO A FAT FARM: + "A WAIST IS A TERRIBLE THING TO MIND." + Job cpu time: 0 days 2 hours 16 minutes 1.8 seconds. + File lengths (MBytes): RWF= 248 Int= 0 D2E= 0 Chk= 2 Scr= 1 + Normal termination of Gaussian 09 at Fri Apr 5 09:26:45 2019. diff --git a/G09/Large_core/Molecules/avtz/S2.out b/G09/Large_core/Molecules/avtz/S2.out new file mode 100644 index 0000000..d152370 --- /dev/null +++ b/G09/Large_core/Molecules/avtz/S2.out @@ -0,0 +1,703 @@ + Entering Gaussian System, Link 0=g09 + Input=S2.inp + Output=S2.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-134306.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 134307. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 5-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ----------------------------------------- + #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint + ----------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; + 4//1; + 5/5=2,38=5/2; + 8/5=-1,6=4,9=120000,10=1/1,4; + 9/5=7,14=2/13; + 6/7=3/1; + 99/5=1,9=1/99; + Leave Link 1 at Fri Apr 5 09:26:45 2019, MaxMem= 13421772800 cpu: 1.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 3 + S + S 1 R + Variables: + R 1.91216 + + NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 + IAtWgt= 32 32 + AtmWgt= 31.9720718 31.9720718 + NucSpn= 0 0 + AtZEff= 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 + NMagM= 0.0000000 0.0000000 + AtZNuc= 16.0000000 16.0000000 + Leave Link 101 at Fri Apr 5 09:26:45 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 0.000000 0.000000 0.000000 + 2 16 0 0.000000 0.000000 1.912155 + --------------------------------------------------------------------- + Stoichiometry S2(3) + Framework group D*H[C*(S.S)] + Deg. of freedom 1 + Full point group D*H NOp 8 + Largest Abelian subgroup D2H NOp 8 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 16 0 0.000000 0.000000 0.956078 + 2 16 0 0.000000 0.000000 -0.956078 + --------------------------------------------------------------------- + Rotational constants (GHZ): 0.0000000 8.6462951 8.6462951 + Leave Link 202 at Fri Apr 5 09:26:45 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: Aug-CC-pVTZ (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 26 primitive shells out of 128 were deleted. + AO basis set (Overlap normalization): + Atom S1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 1.806724995862 + 0.3741000000D+06 0.5425113228D-04 + 0.5605000000D+05 0.4211790315D-03 + 0.1276000000D+05 0.2208660086D-02 + 0.3615000000D+04 0.9199598750D-02 + 0.1183000000D+04 0.3213735190D-01 + 0.4288000000D+03 0.9474510879D-01 + 0.1678000000D+03 0.2238325198D+00 + 0.6947000000D+02 0.3748153925D+00 + 0.2984000000D+02 0.3296923919D+00 + 0.1272000000D+02 0.8466651172D-01 + 0.5244000000D+01 -0.1203631365D-02 + Atom S1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 1.806724995862 + 0.3615000000D+04 -0.6417861173D-05 + 0.1183000000D+04 -0.1906784738D-03 + 0.4288000000D+03 -0.1488973130D-02 + 0.1678000000D+03 -0.1015373592D-01 + 0.6947000000D+02 -0.4321086128D-01 + 0.2984000000D+02 -0.1051992395D+00 + 0.1272000000D+02 0.3204684289D-01 + 0.5244000000D+01 0.5225213045D+00 + 0.2219000000D+01 0.5465588535D+00 + Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 1.806724995862 + 0.1183000000D+04 0.4301058736D-05 + 0.1678000000D+03 0.2119665796D-03 + 0.6947000000D+02 0.8527390273D-03 + 0.2984000000D+02 0.4419341710D-02 + 0.1272000000D+02 -0.1086181378D-02 + 0.5244000000D+01 -0.7362011711D-01 + 0.2219000000D+01 -0.3499851706D+00 + 0.3490000000D+00 0.1160022394D+01 + Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.806724995862 + 0.7767000000D+00 0.1000000000D+01 + Atom S1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.806724995862 + 0.1322000000D+00 0.1000000000D+01 + Atom S1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 1.806724995862 + 0.4970000000D-01 0.1000000000D+01 + Atom S1 Shell 7 P 6 bf 7 - 9 0.000000000000 0.000000000000 1.806724995862 + 0.5744000000D+03 0.2495012134D-02 + 0.1358000000D+03 0.1985550782D-01 + 0.4319000000D+02 0.9117959218D-01 + 0.1587000000D+02 0.2622309055D+00 + 0.6208000000D+01 0.4468316811D+00 + 0.2483000000D+01 0.3655010168D+00 + Atom S1 Shell 8 P 6 bf 10 - 12 0.000000000000 0.000000000000 1.806724995862 + 0.1358000000D+03 -0.7091748681D-05 + 0.4319000000D+02 -0.1065836619D-02 + 0.1587000000D+02 -0.5910788532D-02 + 0.6208000000D+01 -0.2268816359D-01 + 0.2483000000D+01 -0.1079400613D-01 + 0.3229000000D+00 0.1005933734D+01 + Atom S1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 1.806724995862 + 0.8688000000D+00 0.1000000000D+01 + Atom S1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 1.806724995862 + 0.1098000000D+00 0.1000000000D+01 + Atom S1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 1.806724995862 + 0.3510000000D-01 0.1000000000D+01 + Atom S1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 1.806724995862 + 0.2690000000D+00 0.1000000000D+01 + Atom S1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 1.806724995862 + 0.8190000000D+00 0.1000000000D+01 + Atom S1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 1.806724995862 + 0.1010000000D+00 0.1000000000D+01 + Atom S1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 1.806724995862 + 0.5570000000D+00 0.1000000000D+01 + Atom S1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 1.806724995862 + 0.2180000000D+00 0.1000000000D+01 + Atom S2 Shell 17 S 11 bf 51 - 51 0.000000000000 0.000000000000 -1.806724995862 + 0.3741000000D+06 0.5425113228D-04 + 0.5605000000D+05 0.4211790315D-03 + 0.1276000000D+05 0.2208660086D-02 + 0.3615000000D+04 0.9199598750D-02 + 0.1183000000D+04 0.3213735190D-01 + 0.4288000000D+03 0.9474510879D-01 + 0.1678000000D+03 0.2238325198D+00 + 0.6947000000D+02 0.3748153925D+00 + 0.2984000000D+02 0.3296923919D+00 + 0.1272000000D+02 0.8466651172D-01 + 0.5244000000D+01 -0.1203631365D-02 + Atom S2 Shell 18 S 9 bf 52 - 52 0.000000000000 0.000000000000 -1.806724995862 + 0.3615000000D+04 -0.6417861173D-05 + 0.1183000000D+04 -0.1906784738D-03 + 0.4288000000D+03 -0.1488973130D-02 + 0.1678000000D+03 -0.1015373592D-01 + 0.6947000000D+02 -0.4321086128D-01 + 0.2984000000D+02 -0.1051992395D+00 + 0.1272000000D+02 0.3204684289D-01 + 0.5244000000D+01 0.5225213045D+00 + 0.2219000000D+01 0.5465588535D+00 + Atom S2 Shell 19 S 8 bf 53 - 53 0.000000000000 0.000000000000 -1.806724995862 + 0.1183000000D+04 0.4301058736D-05 + 0.1678000000D+03 0.2119665796D-03 + 0.6947000000D+02 0.8527390273D-03 + 0.2984000000D+02 0.4419341710D-02 + 0.1272000000D+02 -0.1086181378D-02 + 0.5244000000D+01 -0.7362011711D-01 + 0.2219000000D+01 -0.3499851706D+00 + 0.3490000000D+00 0.1160022394D+01 + Atom S2 Shell 20 S 1 bf 54 - 54 0.000000000000 0.000000000000 -1.806724995862 + 0.7767000000D+00 0.1000000000D+01 + Atom S2 Shell 21 S 1 bf 55 - 55 0.000000000000 0.000000000000 -1.806724995862 + 0.1322000000D+00 0.1000000000D+01 + Atom S2 Shell 22 S 1 bf 56 - 56 0.000000000000 0.000000000000 -1.806724995862 + 0.4970000000D-01 0.1000000000D+01 + Atom S2 Shell 23 P 6 bf 57 - 59 0.000000000000 0.000000000000 -1.806724995862 + 0.5744000000D+03 0.2495012134D-02 + 0.1358000000D+03 0.1985550782D-01 + 0.4319000000D+02 0.9117959218D-01 + 0.1587000000D+02 0.2622309055D+00 + 0.6208000000D+01 0.4468316811D+00 + 0.2483000000D+01 0.3655010168D+00 + Atom S2 Shell 24 P 6 bf 60 - 62 0.000000000000 0.000000000000 -1.806724995862 + 0.1358000000D+03 -0.7091748681D-05 + 0.4319000000D+02 -0.1065836619D-02 + 0.1587000000D+02 -0.5910788532D-02 + 0.6208000000D+01 -0.2268816359D-01 + 0.2483000000D+01 -0.1079400613D-01 + 0.3229000000D+00 0.1005933734D+01 + Atom S2 Shell 25 P 1 bf 63 - 65 0.000000000000 0.000000000000 -1.806724995862 + 0.8688000000D+00 0.1000000000D+01 + Atom S2 Shell 26 P 1 bf 66 - 68 0.000000000000 0.000000000000 -1.806724995862 + 0.1098000000D+00 0.1000000000D+01 + Atom S2 Shell 27 P 1 bf 69 - 71 0.000000000000 0.000000000000 -1.806724995862 + 0.3510000000D-01 0.1000000000D+01 + Atom S2 Shell 28 D 1 bf 72 - 76 0.000000000000 0.000000000000 -1.806724995862 + 0.2690000000D+00 0.1000000000D+01 + Atom S2 Shell 29 D 1 bf 77 - 81 0.000000000000 0.000000000000 -1.806724995862 + 0.8190000000D+00 0.1000000000D+01 + Atom S2 Shell 30 D 1 bf 82 - 86 0.000000000000 0.000000000000 -1.806724995862 + 0.1010000000D+00 0.1000000000D+01 + Atom S2 Shell 31 F 1 bf 87 - 93 0.000000000000 0.000000000000 -1.806724995862 + 0.5570000000D+00 0.1000000000D+01 + Atom S2 Shell 32 F 1 bf 94 - 100 0.000000000000 0.000000000000 -1.806724995862 + 0.2180000000D+00 0.1000000000D+01 + There are 26 symmetry adapted cartesian basis functions of AG symmetry. + There are 5 symmetry adapted cartesian basis functions of B1G symmetry. + There are 14 symmetry adapted cartesian basis functions of B2G symmetry. + There are 14 symmetry adapted cartesian basis functions of B3G symmetry. + There are 5 symmetry adapted cartesian basis functions of AU symmetry. + There are 26 symmetry adapted cartesian basis functions of B1U symmetry. + There are 14 symmetry adapted cartesian basis functions of B2U symmetry. + There are 14 symmetry adapted cartesian basis functions of B3U symmetry. + There are 21 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of B1G symmetry. + There are 12 symmetry adapted basis functions of B2G symmetry. + There are 12 symmetry adapted basis functions of B3G symmetry. + There are 5 symmetry adapted basis functions of AU symmetry. + There are 21 symmetry adapted basis functions of B1U symmetry. + There are 12 symmetry adapted basis functions of B2U symmetry. + There are 12 symmetry adapted basis functions of B3U symmetry. + 100 basis functions, 228 primitive gaussians, 118 cartesian basis functions + 17 alpha electrons 15 beta electrons + nuclear repulsion energy 70.8464211727 Hartrees. + IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Leave Link 301 at Fri Apr 5 09:26:45 2019, MaxMem= 13421772800 cpu: 1.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + One-electron integral symmetry used in STVInt + NBasis= 100 RedAO= T EigKep= 3.16D-04 NBF= 21 5 12 12 5 21 12 12 + NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 21 5 12 12 5 21 12 12 + Leave Link 302 at Fri Apr 5 09:26:46 2019, MaxMem= 13421772800 cpu: 4.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Apr 5 09:26:46 2019, MaxMem= 13421772800 cpu: 0.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 3.51D-02 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Harris En= -794.270106446390 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) + (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) + (PIG) + Virtual (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) + (DLTG) (DLTG) (PIU) (PIU) (SGU) (SGG) (DLTU) (DLTU) + (SGU) (PIG) (PIG) (PIU) (PIU) (PIU) (PIU) (DLTG) + (DLTG) (SGG) (SGG) (SGU) (PIG) (PIG) (DLTU) (DLTU) + (SGG) (PHIU) (PHIU) (PIG) (PIG) (DLTG) (DLTG) + (PHIG) (PHIG) (SGU) (PIU) (PIU) (DLTU) (DLTU) + (SGU) (PIG) (PIG) (SGG) (SGU) (DLTG) (DLTG) (PIU) + (PIU) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGG) + (DLTG) (DLTG) (PIU) (PIU) (PIU) (PIU) (PHIU) (PHIU) + (PHIG) (PHIG) (DLTU) (DLTU) (PIG) (PIG) (SGU) + (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) + The electronic state of the initial guess is 3-SGG. + Leave Link 401 at Fri Apr 5 09:26:46 2019, MaxMem= 13421772800 cpu: 5.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) + Restricted open shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=14854884. + IVT= 64350 IEndB= 64350 NGot= 13421772800 MDV= 13418419357 + LenX= 13418419357 LenY= 13418404992 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -795.049069508506 + DIIS: error= 5.05D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -795.049069508506 IErMin= 1 ErrMin= 5.05D-02 + ErrMax= 5.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-01 BMatP= 1.89D-01 + IDIUse=3 WtCom= 4.95D-01 WtEn= 5.05D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.222 Goal= None Shift= 0.000 + GapD= 0.222 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=2.69D-03 MaxDP=7.08D-02 OVMax= 2.80D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -795.065019062716 Delta-E= -0.015949554210 Rises=F Damp=T + DIIS: error= 2.48D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -795.065019062716 IErMin= 2 ErrMin= 2.48D-02 + ErrMax= 2.48D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-02 BMatP= 1.89D-01 + IDIUse=3 WtCom= 7.52D-01 WtEn= 2.48D-01 + Coeff-Com: -0.971D+00 0.197D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.730D+00 0.173D+01 + Gap= 0.173 Goal= None Shift= 0.000 + RMSDP=1.50D-03 MaxDP=3.37D-02 DE=-1.59D-02 OVMax= 2.88D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -795.081423483399 Delta-E= -0.016404420683 Rises=F Damp=F + DIIS: error= 2.74D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -795.081423483399 IErMin= 3 ErrMin= 2.74D-03 + ErrMax= 2.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-04 BMatP= 4.64D-02 + IDIUse=3 WtCom= 9.73D-01 WtEn= 2.74D-02 + Coeff-Com: -0.217D+00 0.428D+00 0.788D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.211D+00 0.417D+00 0.794D+00 + Gap= 0.175 Goal= None Shift= 0.000 + RMSDP=8.42D-04 MaxDP=2.09D-02 DE=-1.64D-02 OVMax= 2.62D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -795.081860394615 Delta-E= -0.000436911216 Rises=F Damp=F + DIIS: error= 5.75D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -795.081860394615 IErMin= 4 ErrMin= 5.75D-04 + ErrMax= 5.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 1.82D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.75D-03 + Coeff-Com: 0.374D-01-0.795D-01 0.627D-01 0.979D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.372D-01-0.791D-01 0.623D-01 0.980D+00 + Gap= 0.174 Goal= None Shift= 0.000 + RMSDP=1.25D-04 MaxDP=2.79D-03 DE=-4.37D-04 OVMax= 2.60D-03 + + Cycle 5 Pass 1 IDiag 1: + E= -795.081877645879 Delta-E= -0.000017251264 Rises=F Damp=F + DIIS: error= 1.76D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -795.081877645879 IErMin= 5 ErrMin= 1.76D-04 + ErrMax= 1.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.41D-07 BMatP= 1.06D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.76D-03 + Coeff-Com: 0.156D-01-0.322D-01 0.490D-02 0.155D+00 0.857D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.155D-01-0.321D-01 0.489D-02 0.155D+00 0.857D+00 + Gap= 0.174 Goal= None Shift= 0.000 + RMSDP=1.28D-05 MaxDP=3.16D-04 DE=-1.73D-05 OVMax= 4.70D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -795.081878628393 Delta-E= -0.000000982514 Rises=F Damp=F + DIIS: error= 3.54D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -795.081878628393 IErMin= 6 ErrMin= 3.54D-05 + ErrMax= 3.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.32D-08 BMatP= 9.41D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.262D-03-0.218D-03 0.447D-02-0.473D-01-0.824D-02 0.105D+01 + Coeff: 0.262D-03-0.218D-03 0.447D-02-0.473D-01-0.824D-02 0.105D+01 + Gap= 0.174 Goal= None Shift= 0.000 + RMSDP=6.30D-06 MaxDP=1.17D-04 DE=-9.83D-07 OVMax= 2.45D-04 + + Cycle 7 Pass 1 IDiag 1: + E= -795.081878752071 Delta-E= -0.000000123678 Rises=F Damp=F + DIIS: error= 1.30D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -795.081878752071 IErMin= 7 ErrMin= 1.30D-05 + ErrMax= 1.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-09 BMatP= 6.32D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.154D-03 0.351D-03-0.688D-03-0.637D-02-0.464D-01 0.251D-01 + Coeff-Com: 0.103D+01 + Coeff: -0.154D-03 0.351D-03-0.688D-03-0.637D-02-0.464D-01 0.251D-01 + Coeff: 0.103D+01 + Gap= 0.174 Goal= None Shift= 0.000 + RMSDP=1.78D-06 MaxDP=2.76D-05 DE=-1.24D-07 OVMax= 4.82D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -795.081878757507 Delta-E= -0.000000005436 Rises=F Damp=F + DIIS: error= 1.21D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -795.081878757507 IErMin= 8 ErrMin= 1.21D-06 + ErrMax= 1.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.52D-11 BMatP= 2.81D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.206D-04-0.483D-04-0.398D-03 0.144D-02 0.722D-02-0.329D-01 + Coeff-Com: -0.577D-01 0.108D+01 + Coeff: 0.206D-04-0.483D-04-0.398D-03 0.144D-02 0.722D-02-0.329D-01 + Coeff: -0.577D-01 0.108D+01 + Gap= 0.174 Goal= None Shift= 0.000 + RMSDP=3.85D-07 MaxDP=8.17D-06 DE=-5.44D-09 OVMax= 7.92D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -795.081878757682 Delta-E= -0.000000000176 Rises=F Damp=F + DIIS: error= 3.87D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -795.081878757682 IErMin= 9 ErrMin= 3.87D-07 + ErrMax= 3.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-12 BMatP= 8.52D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.102D-04 0.191D-04 0.966D-04 0.243D-04 0.816D-03 0.257D-02 + Coeff-Com: -0.292D-01-0.134D+00 0.116D+01 + Coeff: -0.102D-04 0.191D-04 0.966D-04 0.243D-04 0.816D-03 0.257D-02 + Coeff: -0.292D-01-0.134D+00 0.116D+01 + Gap= 0.174 Goal= None Shift= 0.000 + RMSDP=5.25D-08 MaxDP=9.79D-07 DE=-1.76D-10 OVMax= 1.70D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -795.081878757689 Delta-E= -0.000000000007 Rises=F Damp=F + DIIS: error= 8.50D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -795.081878757689 IErMin=10 ErrMin= 8.50D-08 + ErrMax= 8.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-13 BMatP= 2.81D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.345D-05-0.614D-05-0.144D-04-0.531D-04-0.438D-03 0.803D-03 + Coeff-Com: 0.792D-02-0.116D-01-0.247D+00 0.125D+01 + Coeff: 0.345D-05-0.614D-05-0.144D-04-0.531D-04-0.438D-03 0.803D-03 + Coeff: 0.792D-02-0.116D-01-0.247D+00 0.125D+01 + Gap= 0.174 Goal= None Shift= 0.000 + RMSDP=1.06D-08 MaxDP=2.34D-07 DE=-7.39D-12 OVMax= 3.81D-07 + + Cycle 11 Pass 1 IDiag 1: + E= -795.081878757688 Delta-E= 0.000000000001 Rises=F Damp=F + DIIS: error= 1.14D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=10 EnMin= -795.081878757689 IErMin=11 ErrMin= 1.14D-08 + ErrMax= 1.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-15 BMatP= 1.29D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.264D-06 0.456D-06 0.868D-06 0.402D-05-0.365D-05-0.194D-03 + Coeff-Com: 0.432D-03 0.553D-02-0.241D-01-0.885D-01 0.111D+01 + Coeff: -0.264D-06 0.456D-06 0.868D-06 0.402D-05-0.365D-05-0.194D-03 + Coeff: 0.432D-03 0.553D-02-0.241D-01-0.885D-01 0.111D+01 + Gap= 0.174 Goal= None Shift= 0.000 + RMSDP=2.72D-09 MaxDP=5.91D-08 DE= 1.48D-12 OVMax= 7.70D-08 + + SCF Done: E(ROHF) = -795.081878758 A.U. after 11 cycles + NFock= 11 Conv=0.27D-08 -V/T= 2.0002 + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + = 0.000000000000E+00 + KE= 7.949230751981D+02 PE=-2.034873211690D+03 EE= 3.740218365613D+02 + Annihilation of the first spin contaminant: + S**2 before annihilation 2.0000, after 2.0000 + Leave Link 502 at Fri Apr 5 09:26:47 2019, MaxMem= 13421772800 cpu: 25.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 + ExpMin= 3.51D-02 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 + ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Largest valence mixing into a core orbital is 4.88D-04 + Largest core mixing into a valence orbital is 1.94D-04 + Largest valence mixing into a core orbital is 5.16D-04 + Largest core mixing into a valence orbital is 2.31D-04 + Range of M.O.s used for correlation: 11 100 + NBasis= 100 NAE= 17 NBE= 15 NFC= 10 NFV= 0 + NROrb= 90 NOA= 7 NOB= 5 NVA= 83 NVB= 85 + + **** Warning!!: The largest alpha MO coefficient is 0.19099600D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.19072719D+02 + + Singles contribution to E2= -0.8001348910D-02 + Leave Link 801 at Fri Apr 5 09:26:48 2019, MaxMem= 13421772800 cpu: 10.7 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 7 LenV= 13421311765 + LASXX= 305061 LTotXX= 305061 LenRXX= 624239 + LTotAB= 319178 MaxLAS= 2418570 LenRXY= 0 + NonZer= 929300 LenScr= 1966080 LnRSAI= 2418570 + LnScr1= 4325376 LExtra= 0 Total= 9334265 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=1 Pass 1: I= 1 to 7. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + ModeAB= 4 MOrb= 5 LenV= 13421311765 + LASXX= 222501 LTotXX= 222501 LenRXX= 420089 + LTotAB= 197588 MaxLAS= 1727550 LenRXY= 0 + NonZer= 642590 LenScr= 1441792 LnRSAI= 1727550 + LnScr1= 2949120 LExtra= 0 Total= 6538551 + MaxDsk= -1 SrtSym= T ITran= 4 + DoSDTr: NPSUse= 24 + JobTyp=2 Pass 1: I= 1 to 5. + (rs|ai) integrals will be sorted in core. + Complete sort for first half transformation. + First half transformation complete. + Complete sort for second half transformation. + Second half transformation complete. + Spin components of T(2) and E(2): + alpha-alpha T2 = 0.2123094979D-01 E2= -0.4748816940D-01 + alpha-beta T2 = 0.1111290004D+00 E2= -0.2461280457D+00 + beta-beta T2 = 0.2803855619D-01 E2= -0.4278721694D-01 + ANorm= 0.1080885361D+01 + E2 = -0.3444047810D+00 EUMP2 = -0.79542628353866D+03 + (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 + E(PUHF)= -0.79508187876D+03 E(PMP2)= -0.79542628354D+03 + Leave Link 804 at Fri Apr 5 09:26:49 2019, MaxMem= 13421772800 cpu: 31.1 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 13421772800. + Frozen-core window: NFC= 10 NFV= 0. + IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 + Using original routines for 1st iteration, S=T. + Using DD4UQ or CC4UQ for 2nd and later iterations. + Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=14711009. + FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + CCSD(T) + ======= + Iterations= 50 Convergence= 0.100D-06 + Iteration Nr. 1 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + MP4(R+Q)= 0.32729503D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.5391913D-01 conv= 1.00D-05. + RLE energy= -0.3302910623 + E3= -0.18289965D-01 EROMP3= -0.79544457350D+03 + E4(SDQ)= 0.19730402D-02 ROMP4(SDQ)= -0.79544260046D+03 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.32966614 E(Corr)= -795.41154490 + NORM(A)= 0.10729547D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 4.9265835D-01 conv= 1.00D-05. + RLE energy= -0.3403689568 + DE(Corr)= -0.34821644 E(CORR)= -795.43009520 Delta=-1.86D-02 + NORM(A)= 0.10763966D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 2.5324186D-01 conv= 1.00D-05. + RLE energy= -0.3496359698 + DE(Corr)= -0.35399356 E(CORR)= -795.43587231 Delta=-5.78D-03 + NORM(A)= 0.10813254D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 1.8146653D-01 conv= 1.00D-05. + RLE energy= -0.3580264406 + DE(Corr)= -0.35533170 E(CORR)= -795.43721046 Delta=-1.34D-03 + NORM(A)= 0.10863341D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 2.5715402D-02 conv= 1.00D-05. + RLE energy= -0.3593484954 + DE(Corr)= -0.35897225 E(CORR)= -795.44085101 Delta=-3.64D-03 + NORM(A)= 0.10872854D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 3.9627082D-03 conv= 1.00D-05. + RLE energy= -0.3595438547 + DE(Corr)= -0.35946379 E(CORR)= -795.44134255 Delta=-4.92D-04 + NORM(A)= 0.10874328D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 7.9278463D-04 conv= 1.00D-05. + RLE energy= -0.3595346321 + DE(Corr)= -0.35953469 E(CORR)= -795.44141345 Delta=-7.09D-05 + NORM(A)= 0.10874324D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 2.5381361D-04 conv= 1.00D-05. + RLE energy= -0.3595363913 + DE(Corr)= -0.35953634 E(CORR)= -795.44141510 Delta=-1.65D-06 + NORM(A)= 0.10874329D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 7.0298718D-05 conv= 1.00D-05. + RLE energy= -0.3595357243 + DE(Corr)= -0.35953564 E(CORR)= -795.44141440 Delta= 7.05D-07 + NORM(A)= 0.10874326D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 2.0884670D-05 conv= 1.00D-05. + RLE energy= -0.3595359606 + DE(Corr)= -0.35953603 E(CORR)= -795.44141479 Delta=-3.91D-07 + NORM(A)= 0.10874327D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 6.8291056D-06 conv= 1.00D-05. + RLE energy= -0.3595359222 + DE(Corr)= -0.35953590 E(CORR)= -795.44141466 Delta= 1.31D-07 + NORM(A)= 0.10874327D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 102 + NAB= 35 NAA= 21 NBB= 10. + Norm of the A-vectors is 2.2197270D-06 conv= 1.00D-05. + RLE energy= -0.3595359396 + DE(Corr)= -0.35953594 E(CORR)= -795.44141470 Delta=-3.95D-08 + NORM(A)= 0.10874327D+01 + CI/CC converged in 12 iterations to DelEn=-3.95D-08 Conv= 1.00D-07 ErrA1= 2.22D-06 Conv= 1.00D-05 + Largest amplitude= 7.77D-02 diff --git a/G09/Large_core/Molecules/avtz/slurm-42959.out b/G09/Large_core/Molecules/avtz/slurm-42959.out new file mode 100644 index 0000000..e69de29