diff --git a/G09/Large_core/Atoms/v5z/Be.g09_zmat b/G09/Large_core/Atoms/v5z/Be.g09_zmat new file mode 100644 index 0000000..2f075c2 --- /dev/null +++ b/G09/Large_core/Atoms/v5z/Be.g09_zmat @@ -0,0 +1,2 @@ +0,1 +Be diff --git a/G09/Large_core/Atoms/v5z/Be.inp b/G09/Large_core/Atoms/v5z/Be.inp new file mode 100644 index 0000000..1957481 --- /dev/null +++ b/G09/Large_core/Atoms/v5z/Be.inp @@ -0,0 +1,10 @@ +%mem=100GB +%nproc=24 +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,1 +Be + + diff --git a/G09/Large_core/Atoms/v5z/Be.out b/G09/Large_core/Atoms/v5z/Be.out new file mode 100644 index 0000000..bd56e63 --- /dev/null +++ b/G09/Large_core/Atoms/v5z/Be.out @@ -0,0 +1,439 @@ + Entering Gaussian System, Link 0=g09 + Input=Be.inp + Output=Be.out + Initial command: + /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42443/Gau-61995.inp" -scrdir="/mnt/beegfs/tmpdir/42443/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 61996. + + 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 + 1-Apr-2019 + ****************************************** + %mem=100GB + %nproc=24 + Will use up to 24 processors via shared memory. + ------------------------------------- + #p ROCCSD(T) cc-pV5Z pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=3,11=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 Mon Apr 1 13:37:59 2019, MaxMem= 13421772800 cpu: 2.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) + -- + G2 + -- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + Be + + NAtoms= 1 NQM= 1 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 + IAtWgt= 9 + AtmWgt= 9.0121825 + NucSpn= 3 + AtZEff= 0.0000000 + NQMom= 5.2880000 + NMagM= -1.1779000 + AtZNuc= 4.0000000 + Leave Link 101 at Mon Apr 1 13:37:59 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 4 0 0.000000 0.000000 0.000000 + --------------------------------------------------------------------- + Stoichiometry Be + Framework group OH[O(Be)] + Deg. of freedom 0 + Full point group OH NOp 48 + Largest Abelian subgroup D2H NOp 8 + 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 0.000000 + --------------------------------------------------------------------- + Leave Link 202 at Mon Apr 1 13:37:59 2019, MaxMem= 13421772800 cpu: 0.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pV5Z (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 42 were deleted. + AO basis set (Overlap normalization): + Atom Be1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 + 0.5462000000D+05 0.3965424952D-04 + 0.8180000000D+04 0.2800072074D-03 + 0.1862000000D+04 0.1466733318D-02 + 0.5273000000D+03 0.6076734959D-02 + 0.1720000000D+03 0.2198973524D-01 + 0.6210000000D+02 0.6660654073D-01 + 0.2421000000D+02 0.1766726585D+00 + 0.9993000000D+01 0.3471968820D+00 + 0.4305000000D+01 0.4933554283D+00 + Atom Be1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 + 0.1862000000D+04 0.2417052975D-04 + 0.1720000000D+03 0.2048571547D-03 + 0.6210000000D+02 -0.1665383543D-02 + 0.2421000000D+02 -0.6521590207D-02 + 0.9993000000D+01 -0.5889855625D-01 + 0.4305000000D+01 -0.1898516949D+00 + 0.1921000000D+01 -0.7823501817D+00 + Atom Be1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 + 0.8663000000D+00 0.1000000000D+01 + Atom Be1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 + 0.2475000000D+00 0.1000000000D+01 + Atom Be1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 + 0.1009000000D+00 0.1000000000D+01 + Atom Be1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000 + 0.4129000000D-01 0.1000000000D+01 + Atom Be1 Shell 7 P 4 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000 + 0.4375000000D+02 0.7374777917D-02 + 0.1033000000D+02 0.5601569072D-01 + 0.3226000000D+01 0.2391501837D+00 + 0.1127000000D+01 0.7900915312D+00 + Atom Be1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000 + 0.4334000000D+00 0.1000000000D+01 + Atom Be1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000 + 0.1808000000D+00 0.1000000000D+01 + Atom Be1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000 + 0.7827000000D-01 0.1000000000D+01 + Atom Be1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000 + 0.3372000000D-01 0.1000000000D+01 + Atom Be1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000 + 0.1635000000D+01 0.1000000000D+01 + Atom Be1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000 + 0.7410000000D+00 0.1000000000D+01 + Atom Be1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000 + 0.3350000000D+00 0.1000000000D+01 + Atom Be1 Shell 15 D 1 bf 37 - 41 0.000000000000 0.000000000000 0.000000000000 + 0.1519000000D+00 0.1000000000D+01 + Atom Be1 Shell 16 F 1 bf 42 - 48 0.000000000000 0.000000000000 0.000000000000 + 0.6860000000D+00 0.1000000000D+01 + Atom Be1 Shell 17 F 1 bf 49 - 55 0.000000000000 0.000000000000 0.000000000000 + 0.4010000000D+00 0.1000000000D+01 + Atom Be1 Shell 18 F 1 bf 56 - 62 0.000000000000 0.000000000000 0.000000000000 + 0.2350000000D+00 0.1000000000D+01 + Atom Be1 Shell 19 G 1 bf 63 - 71 0.000000000000 0.000000000000 0.000000000000 + 0.6030000000D+00 0.1000000000D+01 + Atom Be1 Shell 20 G 1 bf 72 - 80 0.000000000000 0.000000000000 0.000000000000 + 0.3240000000D+00 0.1000000000D+01 + Atom Be1 Shell 21 H 1 bf 81 - 91 0.000000000000 0.000000000000 0.000000000000 + 0.5100000000D+00 0.1000000000D+01 + There are 30 symmetry adapted cartesian basis functions of AG symmetry. + There are 10 symmetry adapted cartesian basis functions of B1G symmetry. + There are 10 symmetry adapted cartesian basis functions of B2G symmetry. + There are 10 symmetry adapted cartesian basis functions of B3G symmetry. + There are 6 symmetry adapted cartesian basis functions of AU symmetry. + There are 20 symmetry adapted cartesian basis functions of B1U symmetry. + There are 20 symmetry adapted cartesian basis functions of B2U symmetry. + There are 20 symmetry adapted cartesian basis functions of B3U symmetry. + There are 20 symmetry adapted basis functions of AG symmetry. + There are 8 symmetry adapted basis functions of B1G symmetry. + There are 8 symmetry adapted basis functions of B2G symmetry. + There are 8 symmetry adapted basis functions of B3G symmetry. + There are 5 symmetry adapted basis functions of AU symmetry. + There are 14 symmetry adapted basis functions of B1U symmetry. + There are 14 symmetry adapted basis functions of B2U symmetry. + There are 14 symmetry adapted basis functions of B3U symmetry. + 91 basis functions, 149 primitive gaussians, 126 cartesian basis functions + 2 alpha electrons 2 beta electrons + nuclear repulsion energy 0.0000000000 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= 1 NActive= 1 NUniq= 1 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 Mon Apr 1 13:37:59 2019, MaxMem= 13421772800 cpu: 1.5 + (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= 91 RedAO= T EigKep= 3.44D-02 NBF= 20 8 8 8 5 14 14 14 + NBsUse= 91 1.00D-06 EigRej= -1.00D+00 NBFU= 20 8 8 8 5 14 14 14 + Leave Link 302 at Mon Apr 1 13:37:59 2019, MaxMem= 13421772800 cpu: 6.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Apr 1 13:38:00 2019, MaxMem= 13421772800 cpu: 1.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 3.37D-02 ExpMax= 5.46D+04 ExpMxC= 1.72D+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= -14.5160776946844 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (A1G) (A1G) + Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) + (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) + (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T1U) + (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1G) + (T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG) (A1G) + (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (A1G) + (T2G) (T2G) (T2G) (EG) (EG) (EU) (EU) (T2U) (T2U) + (T2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) + (T1U) (T1U) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) + (EG) (EG) (A1G) (T2U) (T2U) (T2U) (A2U) (T1U) + (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) + The electronic state of the initial guess is 1-A1G. + Leave Link 401 at Mon Apr 1 13:38:01 2019, MaxMem= 13421772800 cpu: 20.9 + (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=25333951. + IVT= 71087 IEndB= 71087 NGot= 13421772800 MDV= 13419461675 + LenX= 13419461675 LenY= 13419445358 + 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= 4186 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -14.5669916524007 + DIIS: error= 4.92D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -14.5669916524007 IErMin= 1 ErrMin= 4.92D-02 + ErrMax= 4.92D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-02 BMatP= 1.87D-02 + IDIUse=3 WtCom= 5.08D-01 WtEn= 4.92D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.373 Goal= None Shift= 0.000 + GapD= 0.373 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=6.29D-04 MaxDP=2.81D-02 OVMax= 1.94D-02 + + Cycle 2 Pass 1 IDiag 1: + E= -14.5698522105833 Delta-E= -0.002860558183 Rises=F Damp=T + DIIS: error= 2.63D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -14.5698522105833 IErMin= 2 ErrMin= 2.63D-02 + ErrMax= 2.63D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-03 BMatP= 1.87D-02 + IDIUse=3 WtCom= 7.37D-01 WtEn= 2.63D-01 + Coeff-Com: -0.114D+01 0.214D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.837D+00 0.184D+01 + Gap= 0.348 Goal= None Shift= 0.000 + RMSDP=4.68D-04 MaxDP=2.61D-02 DE=-2.86D-03 OVMax= 4.29D-03 + + Cycle 3 Pass 1 IDiag 1: + E= -14.5730059509022 Delta-E= -0.003153740319 Rises=F Damp=F + DIIS: error= 5.30D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -14.5730059509022 IErMin= 3 ErrMin= 5.30D-04 + ErrMax= 5.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-06 BMatP= 5.33D-03 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.30D-03 + Coeff-Com: 0.271D+00-0.533D+00 0.126D+01 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.269D+00-0.530D+00 0.126D+01 + Gap= 0.347 Goal= None Shift= 0.000 + RMSDP=8.71D-05 MaxDP=6.40D-03 DE=-3.15D-03 OVMax= 2.02D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -14.5730108133743 Delta-E= -0.000004862472 Rises=F Damp=F + DIIS: error= 3.90D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -14.5730108133743 IErMin= 4 ErrMin= 3.90D-05 + ErrMax= 3.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-08 BMatP= 4.12D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.922D-01 0.182D+00-0.462D+00 0.137D+01 + Coeff: -0.922D-01 0.182D+00-0.462D+00 0.137D+01 + Gap= 0.347 Goal= None Shift= 0.000 + RMSDP=1.96D-05 MaxDP=1.45D-03 DE=-4.86D-06 OVMax= 4.27D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -14.5730109352971 Delta-E= -0.000000121923 Rises=F Damp=F + DIIS: error= 1.24D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -14.5730109352971 IErMin= 5 ErrMin= 1.24D-06 + ErrMax= 1.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-11 BMatP= 2.01D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.527D-02-0.104D-01 0.260D-01-0.109D+00 0.109D+01 + Coeff: 0.527D-02-0.104D-01 0.260D-01-0.109D+00 0.109D+01 + Gap= 0.347 Goal= None Shift= 0.000 + RMSDP=7.43D-07 MaxDP=5.41D-05 DE=-1.22D-07 OVMax= 1.76D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -14.5730109354965 Delta-E= -0.000000000199 Rises=F Damp=F + DIIS: error= 1.28D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -14.5730109354965 IErMin= 6 ErrMin= 1.28D-07 + ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.94D-14 BMatP= 3.23D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.241D-03 0.477D-03-0.115D-02 0.632D-02-0.112D+00 0.111D+01 + Coeff: -0.241D-03 0.477D-03-0.115D-02 0.632D-02-0.112D+00 0.111D+01 + Gap= 0.347 Goal= None Shift= 0.000 + RMSDP=1.24D-08 MaxDP=4.94D-07 DE=-1.99D-10 OVMax= 5.86D-07 + + Cycle 7 Pass 1 IDiag 1: + E= -14.5730109354968 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 5.58D-09 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -14.5730109354968 IErMin= 7 ErrMin= 5.58D-09 + ErrMax= 5.58D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-16 BMatP= 9.94D-14 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.318D-04-0.630D-04 0.146D-03-0.845D-03 0.167D-01-0.211D+00 + Coeff-Com: 0.119D+01 + Coeff: 0.318D-04-0.630D-04 0.146D-03-0.845D-03 0.167D-01-0.211D+00 + Coeff: 0.119D+01 + Gap= 0.347 Goal= None Shift= 0.000 + RMSDP=1.50D-09 MaxDP=8.36D-08 DE=-3.23D-13 OVMax= 4.02D-08 + + SCF Done: E(ROHF) = -14.5730109355 A.U. after 7 cycles + NFock= 7 Conv=0.15D-08 -V/T= 2.0000 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 1.457303145161D+01 PE=-3.363519926614D+01 EE= 4.489156879037D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Apr 1 13:38:11 2019, MaxMem= 13421772800 cpu: 258.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) + Windowed orbitals will be sorted by symmetry type. + GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 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= 3.37D-02 ExpMax= 5.46D+04 ExpMxC= 1.72D+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-04 + Largest core mixing into a valence orbital is 2.10D-04 + Largest valence mixing into a core orbital is 6.31D-04 + Largest core mixing into a valence orbital is 2.10D-04 + Range of M.O.s used for correlation: 2 91 + NBasis= 91 NAE= 2 NBE= 2 NFC= 1 NFV= 0 + NROrb= 90 NOA= 1 NOB= 1 NVA= 89 NVB= 89 + Singles contribution to E2= -0.6205670098D-19 + Leave Link 801 at Mon Apr 1 13:38:18 2019, MaxMem= 13421772800 cpu: 144.6 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 1 LenV= 13421241475 + LASXX= 45667 LTotXX= 45667 LenRXX= 45667 + LTotAB= 47915 MaxLAS= 720090 LenRXY= 720090 + NonZer= 776790 LenScr= 1572864 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2338621 + 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= 13421241475 + LASXX= 45667 LTotXX= 45667 LenRXX= 45667 + LTotAB= 46749 MaxLAS= 720090 LenRXY= 720090 + NonZer= 776790 LenScr= 1572864 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 2338621 + 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 = 0.2892213089D-01 E2= -0.2988604990D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1014357990D+01 + E2 = -0.2988604990D-01 EUMP2 = -0.14602896985400D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.14573010935D+02 E(PMP2)= -0.14602896985D+02 + Leave Link 804 at Mon Apr 1 13:38:21 2019, MaxMem= 13421772800 cpu: 77.7 diff --git a/G09/Large_core/Atoms/v5z/C.g09_zmat b/G09/Large_core/Atoms/v5z/C.g09_zmat new file mode 100644 index 0000000..0094d54 --- /dev/null +++ b/G09/Large_core/Atoms/v5z/C.g09_zmat @@ -0,0 +1,2 @@ +0,3 +C diff --git a/G09/Large_core/Atoms/v5z/C.inp b/G09/Large_core/Atoms/v5z/C.inp new file mode 100644 index 0000000..0e35d58 --- /dev/null +++ b/G09/Large_core/Atoms/v5z/C.inp @@ -0,0 +1,10 @@ +%mem=100GB +%nproc=24 +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,3 +C + + diff --git a/G09/Large_core/Atoms/v5z/Cl.g09_zmat b/G09/Large_core/Atoms/v5z/Cl.g09_zmat new file mode 100644 index 0000000..7d2160b --- /dev/null +++ b/G09/Large_core/Atoms/v5z/Cl.g09_zmat @@ -0,0 +1,2 @@ +0,2 +Cl diff --git a/G09/Large_core/Atoms/v5z/Cl.inp b/G09/Large_core/Atoms/v5z/Cl.inp new file mode 100644 index 0000000..415a654 --- /dev/null +++ b/G09/Large_core/Atoms/v5z/Cl.inp @@ -0,0 +1,10 @@ +%mem=100GB +%nproc=24 +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,2 +Cl + + diff --git a/G09/Large_core/Atoms/v5z/F.g09_zmat b/G09/Large_core/Atoms/v5z/F.g09_zmat new file mode 100644 index 0000000..d50f310 --- /dev/null +++ b/G09/Large_core/Atoms/v5z/F.g09_zmat @@ -0,0 +1,2 @@ +0,2 +F diff --git a/G09/Large_core/Atoms/v5z/F.inp b/G09/Large_core/Atoms/v5z/F.inp new file mode 100644 index 0000000..53614e0 --- /dev/null +++ b/G09/Large_core/Atoms/v5z/F.inp @@ -0,0 +1,10 @@ +%mem=100GB +%nproc=24 +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,2 +F + + diff --git a/G09/Large_core/Atoms/v5z/H.g09_zmat b/G09/Large_core/Atoms/v5z/H.g09_zmat new file mode 100644 index 0000000..a89c19f --- /dev/null +++ b/G09/Large_core/Atoms/v5z/H.g09_zmat @@ -0,0 +1,2 @@ +0,2 +H diff --git a/G09/Large_core/Atoms/v5z/H.inp b/G09/Large_core/Atoms/v5z/H.inp new file mode 100644 index 0000000..3f8aca0 --- /dev/null +++ b/G09/Large_core/Atoms/v5z/H.inp @@ -0,0 +1,10 @@ +%mem=100GB +%nproc=24 +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,2 +H + + diff --git a/G09/Large_core/Atoms/v5z/Li.g09_zmat b/G09/Large_core/Atoms/v5z/Li.g09_zmat new file mode 100644 index 0000000..e965a72 --- /dev/null +++ b/G09/Large_core/Atoms/v5z/Li.g09_zmat @@ -0,0 +1,2 @@ +0,2 +Li diff --git a/G09/Large_core/Atoms/v5z/Li.inp b/G09/Large_core/Atoms/v5z/Li.inp new file mode 100644 index 0000000..d1e4a33 --- /dev/null +++ b/G09/Large_core/Atoms/v5z/Li.inp @@ -0,0 +1,10 @@ +%mem=100GB +%nproc=24 +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,2 +Li + + diff --git a/G09/Large_core/Atoms/v5z/Mg.g09_zmat b/G09/Large_core/Atoms/v5z/Mg.g09_zmat new file mode 100644 index 0000000..2d715bb --- /dev/null +++ b/G09/Large_core/Atoms/v5z/Mg.g09_zmat @@ -0,0 +1,2 @@ +0,1 +Mg diff --git a/G09/Large_core/Atoms/v5z/Mg.inp b/G09/Large_core/Atoms/v5z/Mg.inp new file mode 100644 index 0000000..8b9fbd7 --- /dev/null +++ b/G09/Large_core/Atoms/v5z/Mg.inp @@ -0,0 +1,10 @@ +%mem=100GB +%nproc=24 +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,1 +Mg + + diff --git a/G09/Large_core/Atoms/v5z/N.g09_zmat b/G09/Large_core/Atoms/v5z/N.g09_zmat new file mode 100644 index 0000000..738dbeb --- /dev/null +++ b/G09/Large_core/Atoms/v5z/N.g09_zmat @@ -0,0 +1,2 @@ +0,4 +N diff --git a/G09/Large_core/Atoms/v5z/N.inp b/G09/Large_core/Atoms/v5z/N.inp new file mode 100644 index 0000000..029cf81 --- /dev/null +++ b/G09/Large_core/Atoms/v5z/N.inp @@ -0,0 +1,10 @@ +%mem=100GB +%nproc=24 +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,4 +N + + diff --git a/G09/Large_core/Atoms/v5z/Na.g09_zmat b/G09/Large_core/Atoms/v5z/Na.g09_zmat new file mode 100644 index 0000000..5da4012 --- /dev/null +++ b/G09/Large_core/Atoms/v5z/Na.g09_zmat @@ -0,0 +1,2 @@ +0,2 +Na diff --git a/G09/Large_core/Atoms/v5z/Na.inp b/G09/Large_core/Atoms/v5z/Na.inp new file mode 100644 index 0000000..603c901 --- /dev/null +++ b/G09/Large_core/Atoms/v5z/Na.inp @@ -0,0 +1,10 @@ +%mem=100GB +%nproc=24 +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,2 +Na + + diff --git a/G09/Large_core/Atoms/v5z/O.g09_zmat b/G09/Large_core/Atoms/v5z/O.g09_zmat new file mode 100644 index 0000000..3386c80 --- /dev/null +++ b/G09/Large_core/Atoms/v5z/O.g09_zmat @@ -0,0 +1,2 @@ +0,3 +O diff --git a/G09/Large_core/Atoms/v5z/O.inp b/G09/Large_core/Atoms/v5z/O.inp new file mode 100644 index 0000000..b28e728 --- /dev/null +++ b/G09/Large_core/Atoms/v5z/O.inp @@ -0,0 +1,10 @@ +%mem=100GB +%nproc=24 +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,3 +O + + diff --git a/G09/Large_core/Atoms/v5z/P.g09_zmat b/G09/Large_core/Atoms/v5z/P.g09_zmat new file mode 100644 index 0000000..cf585a3 --- /dev/null +++ b/G09/Large_core/Atoms/v5z/P.g09_zmat @@ -0,0 +1,2 @@ +0,4 +P diff --git a/G09/Large_core/Atoms/v5z/P.inp b/G09/Large_core/Atoms/v5z/P.inp new file mode 100644 index 0000000..ec32c0a --- /dev/null +++ b/G09/Large_core/Atoms/v5z/P.inp @@ -0,0 +1,10 @@ +%mem=100GB +%nproc=24 +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,4 +P + + diff --git a/G09/Large_core/Atoms/v5z/S.g09_zmat b/G09/Large_core/Atoms/v5z/S.g09_zmat new file mode 100644 index 0000000..e217193 --- /dev/null +++ b/G09/Large_core/Atoms/v5z/S.g09_zmat @@ -0,0 +1,2 @@ +0,3 +S diff --git a/G09/Large_core/Atoms/v5z/S.inp b/G09/Large_core/Atoms/v5z/S.inp new file mode 100644 index 0000000..feec235 --- /dev/null +++ b/G09/Large_core/Atoms/v5z/S.inp @@ -0,0 +1,10 @@ +%mem=100GB +%nproc=24 +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,3 +S + + diff --git a/G09/Large_core/Atoms/v5z/Si.g09_zmat b/G09/Large_core/Atoms/v5z/Si.g09_zmat new file mode 100644 index 0000000..b3efce4 --- /dev/null +++ b/G09/Large_core/Atoms/v5z/Si.g09_zmat @@ -0,0 +1,2 @@ +0,3 +Si diff --git a/G09/Large_core/Atoms/v5z/Si.inp b/G09/Large_core/Atoms/v5z/Si.inp new file mode 100644 index 0000000..6fca06c --- /dev/null +++ b/G09/Large_core/Atoms/v5z/Si.inp @@ -0,0 +1,10 @@ +%mem=100GB +%nproc=24 +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,3 +Si + + diff --git a/G09/Large_core/Atoms/v5z/ccsdt_fc_v5z.template b/G09/Large_core/Atoms/v5z/ccsdt_fc_v5z.template new file mode 100644 index 0000000..765448c --- /dev/null +++ b/G09/Large_core/Atoms/v5z/ccsdt_fc_v5z.template @@ -0,0 +1,6 @@ +%mem=100GB +%nproc=24 +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + diff --git a/G09/Large_core/Atoms/v5z/create_ezfio.sh b/G09/Large_core/Atoms/v5z/create_ezfio.sh new file mode 100755 index 0000000..4c045b2 --- /dev/null +++ b/G09/Large_core/Atoms/v5z/create_ezfio.sh @@ -0,0 +1,8 @@ +#! /bin/bash + +for OUT in $( ls *.out ); do + MOL=${OUT%.*} + qp_convert_output_to_ezfio -o ${MOL} ${MOL}.out +done + + diff --git a/G09/Large_core/Atoms/v5z/create_input.sh b/G09/Large_core/Atoms/v5z/create_input.sh new file mode 100755 index 0000000..f3508ce --- /dev/null +++ b/G09/Large_core/Atoms/v5z/create_input.sh @@ -0,0 +1,19 @@ +#! /bin/bash + +if [ $# != 1 ] +then + echo "Please provide template file" +fi + +if [ $# = 1 ] +then + + for XYZ in $( ls *.g09_zmat ); do + MOL=${XYZ%.*} + cat $1 ${MOL}.g09_zmat > ${MOL}.inp + echo >> ${MOL}.inp + echo >> ${MOL}.inp + done + +fi + diff --git a/G09/Large_core/Atoms/v5z/list_atoms b/G09/Large_core/Atoms/v5z/list_atoms new file mode 100644 index 0000000..2c01c8f --- /dev/null +++ b/G09/Large_core/Atoms/v5z/list_atoms @@ -0,0 +1,15 @@ +list_atom=" +Be +Cl +C +F +H +Li +Mg +Na +N +O +P +Si +S +" diff --git a/G09/Large_core/Atoms/v5z/run_g09.sh b/G09/Large_core/Atoms/v5z/run_g09.sh new file mode 100755 index 0000000..5935b37 --- /dev/null +++ b/G09/Large_core/Atoms/v5z/run_g09.sh @@ -0,0 +1,10 @@ +#! /bin/bash +#SBATCH -p xeonv3 -c 24 -n 1 -N 1 + +module load g09/d01 + +for INP in $( ls *.inp ); do + MOL=${INP%.*} + g09 ${MOL}.inp ${MOL}.out +done + diff --git a/G09/Large_core/Atoms/v5z/slurm-42443.out b/G09/Large_core/Atoms/v5z/slurm-42443.out new file mode 100644 index 0000000..e69de29 diff --git a/G09/Large_core/Large_core.tar b/G09/Large_core/Large_core.tar deleted file mode 100644 index 8b5051a..0000000 Binary files a/G09/Large_core/Large_core.tar and /dev/null differ diff --git a/G09/Large_core/Molecules/v5z/BeH.inp b/G09/Large_core/Molecules/v5z/BeH.inp new file mode 100644 index 0000000..d65add0 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/BeH.inp @@ -0,0 +1,11 @@ +%nproc=24 +%mem=100GB +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,2 +Be +H,1,RBEH + +RBEH=1.34380733 diff --git a/G09/Large_core/Molecules/v5z/BeH.out b/G09/Large_core/Molecules/v5z/BeH.out new file mode 100644 index 0000000..31e4280 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/BeH.out @@ -0,0 +1,12302 @@ + 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/42440/Gau-110068.inp" -scrdir="/mnt/beegfs/tmpdir/42440/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 110069. + + 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 + 1-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ------------------------------------- + #p ROCCSD(T) cc-pV5Z pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=3,11=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 Mon Apr 1 13:34:15 2019, MaxMem= 13421772800 cpu: 2.9 + (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 Mon Apr 1 13:34:15 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 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 Mon Apr 1 13:34:16 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pV5Z (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 4 primitive shells out of 60 were deleted. + AO basis set (Overlap normalization): + Atom Be1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.507885565813 + 0.5462000000D+05 0.3965424952D-04 + 0.8180000000D+04 0.2800072074D-03 + 0.1862000000D+04 0.1466733318D-02 + 0.5273000000D+03 0.6076734959D-02 + 0.1720000000D+03 0.2198973524D-01 + 0.6210000000D+02 0.6660654073D-01 + 0.2421000000D+02 0.1766726585D+00 + 0.9993000000D+01 0.3471968820D+00 + 0.4305000000D+01 0.4933554283D+00 + Atom Be1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.507885565813 + 0.1862000000D+04 0.2417052975D-04 + 0.1720000000D+03 0.2048571547D-03 + 0.6210000000D+02 -0.1665383543D-02 + 0.2421000000D+02 -0.6521590207D-02 + 0.9993000000D+01 -0.5889855625D-01 + 0.4305000000D+01 -0.1898516949D+00 + 0.1921000000D+01 -0.7823501817D+00 + Atom Be1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.507885565813 + 0.8663000000D+00 0.1000000000D+01 + Atom Be1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.507885565813 + 0.2475000000D+00 0.1000000000D+01 + Atom Be1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.507885565813 + 0.1009000000D+00 0.1000000000D+01 + Atom Be1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.507885565813 + 0.4129000000D-01 0.1000000000D+01 + Atom Be1 Shell 7 P 4 bf 7 - 9 0.000000000000 0.000000000000 0.507885565813 + 0.4375000000D+02 0.7374777917D-02 + 0.1033000000D+02 0.5601569072D-01 + 0.3226000000D+01 0.2391501837D+00 + 0.1127000000D+01 0.7900915312D+00 + Atom Be1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 0.507885565813 + 0.4334000000D+00 0.1000000000D+01 + Atom Be1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.507885565813 + 0.1808000000D+00 0.1000000000D+01 + Atom Be1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.507885565813 + 0.7827000000D-01 0.1000000000D+01 + Atom Be1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.507885565813 + 0.3372000000D-01 0.1000000000D+01 + Atom Be1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.507885565813 + 0.1635000000D+01 0.1000000000D+01 + Atom Be1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.507885565813 + 0.7410000000D+00 0.1000000000D+01 + Atom Be1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.507885565813 + 0.3350000000D+00 0.1000000000D+01 + Atom Be1 Shell 15 D 1 bf 37 - 41 0.000000000000 0.000000000000 0.507885565813 + 0.1519000000D+00 0.1000000000D+01 + Atom Be1 Shell 16 F 1 bf 42 - 48 0.000000000000 0.000000000000 0.507885565813 + 0.6860000000D+00 0.1000000000D+01 + Atom Be1 Shell 17 F 1 bf 49 - 55 0.000000000000 0.000000000000 0.507885565813 + 0.4010000000D+00 0.1000000000D+01 + Atom Be1 Shell 18 F 1 bf 56 - 62 0.000000000000 0.000000000000 0.507885565813 + 0.2350000000D+00 0.1000000000D+01 + Atom Be1 Shell 19 G 1 bf 63 - 71 0.000000000000 0.000000000000 0.507885565813 + 0.6030000000D+00 0.1000000000D+01 + Atom Be1 Shell 20 G 1 bf 72 - 80 0.000000000000 0.000000000000 0.507885565813 + 0.3240000000D+00 0.1000000000D+01 + Atom Be1 Shell 21 H 1 bf 81 - 91 0.000000000000 0.000000000000 0.507885565813 + 0.5100000000D+00 0.1000000000D+01 + Atom H2 Shell 22 S 4 bf 92 - 92 0.000000000000 0.000000000000 -2.031542263251 + 0.4020000000D+03 0.5088104278D-02 + 0.6024000000D+02 0.3948295972D-01 + 0.1373000000D+02 0.2042718854D+00 + 0.3905000000D+01 0.8184370745D+00 + Atom H2 Shell 23 S 1 bf 93 - 93 0.000000000000 0.000000000000 -2.031542263251 + 0.1283000000D+01 0.1000000000D+01 + Atom H2 Shell 24 S 1 bf 94 - 94 0.000000000000 0.000000000000 -2.031542263251 + 0.4655000000D+00 0.1000000000D+01 + Atom H2 Shell 25 S 1 bf 95 - 95 0.000000000000 0.000000000000 -2.031542263251 + 0.1811000000D+00 0.1000000000D+01 + Atom H2 Shell 26 S 1 bf 96 - 96 0.000000000000 0.000000000000 -2.031542263251 + 0.7279000000D-01 0.1000000000D+01 + Atom H2 Shell 27 P 1 bf 97 - 99 0.000000000000 0.000000000000 -2.031542263251 + 0.4516000000D+01 0.1000000000D+01 + Atom H2 Shell 28 P 1 bf 100 - 102 0.000000000000 0.000000000000 -2.031542263251 + 0.1712000000D+01 0.1000000000D+01 + Atom H2 Shell 29 P 1 bf 103 - 105 0.000000000000 0.000000000000 -2.031542263251 + 0.6490000000D+00 0.1000000000D+01 + Atom H2 Shell 30 P 1 bf 106 - 108 0.000000000000 0.000000000000 -2.031542263251 + 0.2460000000D+00 0.1000000000D+01 + Atom H2 Shell 31 D 1 bf 109 - 113 0.000000000000 0.000000000000 -2.031542263251 + 0.2950000000D+01 0.1000000000D+01 + Atom H2 Shell 32 D 1 bf 114 - 118 0.000000000000 0.000000000000 -2.031542263251 + 0.1206000000D+01 0.1000000000D+01 + Atom H2 Shell 33 D 1 bf 119 - 123 0.000000000000 0.000000000000 -2.031542263251 + 0.4930000000D+00 0.1000000000D+01 + Atom H2 Shell 34 F 1 bf 124 - 130 0.000000000000 0.000000000000 -2.031542263251 + 0.2506000000D+01 0.1000000000D+01 + Atom H2 Shell 35 F 1 bf 131 - 137 0.000000000000 0.000000000000 -2.031542263251 + 0.8750000000D+00 0.1000000000D+01 + Atom H2 Shell 36 G 1 bf 138 - 146 0.000000000000 0.000000000000 -2.031542263251 + 0.2358000000D+01 0.1000000000D+01 + There are 80 symmetry adapted cartesian basis functions of A1 symmetry. + There are 24 symmetry adapted cartesian basis functions of A2 symmetry. + There are 46 symmetry adapted cartesian basis functions of B1 symmetry. + There are 46 symmetry adapted cartesian basis functions of B2 symmetry. + There are 56 symmetry adapted basis functions of A1 symmetry. + There are 20 symmetry adapted basis functions of A2 symmetry. + There are 35 symmetry adapted basis functions of B1 symmetry. + There are 35 symmetry adapted basis functions of B2 symmetry. + 146 basis functions, 222 primitive gaussians, 196 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 Mon Apr 1 13:34:16 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= 146 RedAO= T EigKep= 3.50D-04 NBF= 56 20 35 35 + NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 56 20 35 35 + Leave Link 302 at Mon Apr 1 13:34:16 2019, MaxMem= 13421772800 cpu: 6.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Apr 1 13:34:16 2019, MaxMem= 13421772800 cpu: 0.9 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 3.37D-02 ExpMax= 5.46D+04 ExpMxC= 1.72D+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= -15.1171785637497 + 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) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (DLTA) (DLTA) (PHI) (PHI) (SG) (SG) (PI) (PI) + (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (SG) + (DLTA) (DLTA) (PHI) (PHI) (?A) (?A) (PI) (PI) + (SG) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (PI) + (PI) (SG) (DLTA) (DLTA) (PHI) (PHI) (?A) (?A) + (?B) (?B) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (DLTA) + (DLTA) (PI) (PI) (PHI) (PHI) (?A) (?A) (SG) (SG) + (PHI) (PHI) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI) + (PI) (PI) (SG) (SG) (DLTA) (DLTA) (SG) (PI) (PI) + (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (DLTA) + (DLTA) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) + (DLTA) (PI) (PI) (?A) (?A) (SG) (PHI) (PHI) (SG) + (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) + (PI) (SG) (PI) (PI) (SG) (SG) + The electronic state of the initial guess is 2-SG. + Leave Link 401 at Mon Apr 1 13:34:17 2019, MaxMem= 13421772800 cpu: 11.4 + (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=74248634. + IVT= 139984 IEndB= 139984 NGot= 13421772800 MDV= 13392544933 + LenX= 13392544933 LenY= 13392506076 + 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -15.1333841274853 + DIIS: error= 2.97D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -15.1333841274853 IErMin= 1 ErrMin= 2.97D-02 + ErrMax= 2.97D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-02 BMatP= 2.85D-02 + IDIUse=3 WtCom= 7.03D-01 WtEn= 2.97D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.157 Goal= None Shift= 0.000 + GapD= 0.157 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=1.96D-03 MaxDP=1.40D-01 OVMax= 1.48D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -15.1417300532430 Delta-E= -0.008345925758 Rises=F Damp=T + DIIS: error= 1.72D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -15.1417300532430 IErMin= 2 ErrMin= 1.72D-02 + ErrMax= 1.72D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-03 BMatP= 2.85D-02 + IDIUse=3 WtCom= 8.28D-01 WtEn= 1.72D-01 + Coeff-Com: -0.901D+00 0.190D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.746D+00 0.175D+01 + Gap= 0.107 Goal= None Shift= 0.000 + RMSDP=2.86D-03 MaxDP=2.32D-01 DE=-8.35D-03 OVMax= 1.30D-01 + + Cycle 3 Pass 1 IDiag 1: + E= -15.1490905178610 Delta-E= -0.007360464618 Rises=F Damp=F + DIIS: error= 6.47D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -15.1490905178610 IErMin= 3 ErrMin= 6.47D-03 + ErrMax= 6.47D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-03 BMatP= 7.40D-03 + IDIUse=3 WtCom= 9.35D-01 WtEn= 6.47D-02 + Coeff-Com: -0.514D+00 0.953D+00 0.561D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.481D+00 0.892D+00 0.589D+00 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=2.40D-03 MaxDP=2.30D-01 DE=-7.36D-03 OVMax= 7.88D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -15.1525445464816 Delta-E= -0.003454028621 Rises=F Damp=F + DIIS: error= 2.88D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -15.1525445464816 IErMin= 4 ErrMin= 2.88D-03 + ErrMax= 2.88D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-04 BMatP= 1.14D-03 + IDIUse=3 WtCom= 9.71D-01 WtEn= 2.88D-02 + Coeff-Com: -0.316D+00 0.588D+00 0.108D+00 0.621D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.307D+00 0.571D+00 0.104D+00 0.632D+00 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=2.48D-04 MaxDP=1.64D-02 DE=-3.45D-03 OVMax= 1.62D-02 + + Cycle 5 Pass 1 IDiag 1: + E= -15.1529092122781 Delta-E= -0.000364665797 Rises=F Damp=F + DIIS: error= 1.85D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -15.1529092122781 IErMin= 5 ErrMin= 1.85D-03 + ErrMax= 1.85D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.58D-05 BMatP= 1.95D-04 + IDIUse=3 WtCom= 9.81D-01 WtEn= 1.85D-02 + Coeff-Com: 0.127D-01-0.191D-01-0.133D+00-0.136D+01 0.250D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.125D-01-0.187D-01-0.131D+00-0.134D+01 0.247D+01 + Gap= 0.113 Goal= None Shift= 0.000 + RMSDP=6.50D-04 MaxDP=4.15D-02 DE=-3.65D-04 OVMax= 3.58D-02 + + Cycle 6 Pass 1 IDiag 1: + E= -15.1531996448354 Delta-E= -0.000290432557 Rises=F Damp=F + DIIS: error= 1.41D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -15.1531996448354 IErMin= 6 ErrMin= 1.41D-04 + ErrMax= 1.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-06 BMatP= 8.58D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03 + Coeff-Com: 0.948D-02-0.180D-01 0.166D-01-0.432D+00 0.614D+00 0.810D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.947D-02-0.179D-01 0.166D-01-0.431D+00 0.613D+00 0.810D+00 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=1.32D-04 MaxDP=1.31D-02 DE=-2.90D-04 OVMax= 4.23D-03 + + Cycle 7 Pass 1 IDiag 1: + E= -15.1532044338569 Delta-E= -0.000004789021 Rises=F Damp=F + DIIS: error= 5.63D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -15.1532044338569 IErMin= 7 ErrMin= 5.63D-05 + ErrMax= 5.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.94D-08 BMatP= 1.44D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.568D-03-0.141D-02 0.968D-02 0.585D-01-0.901D-01 0.813D-01 + Coeff-Com: 0.941D+00 + Coeff: 0.568D-03-0.141D-02 0.968D-02 0.585D-01-0.901D-01 0.813D-01 + Coeff: 0.941D+00 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=2.07D-05 MaxDP=1.26D-03 DE=-4.79D-06 OVMax= 1.13D-03 + + Cycle 8 Pass 1 IDiag 1: + E= -15.1532047599204 Delta-E= -0.000000326063 Rises=F Damp=F + DIIS: error= 3.46D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -15.1532047599204 IErMin= 8 ErrMin= 3.46D-06 + ErrMax= 3.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.26D-10 BMatP= 9.94D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.299D-03-0.487D-03-0.128D-02 0.115D-01-0.138D-01-0.878D-02 + Coeff-Com: 0.640D-01 0.949D+00 + Coeff: 0.299D-03-0.487D-03-0.128D-02 0.115D-01-0.138D-01-0.878D-02 + Coeff: 0.640D-01 0.949D+00 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=4.02D-06 MaxDP=3.95D-04 DE=-3.26D-07 OVMax= 1.21D-04 + + Cycle 9 Pass 1 IDiag 1: + E= -15.1532047625471 Delta-E= -0.000000002627 Rises=F Damp=F + DIIS: error= 1.27D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -15.1532047625471 IErMin= 9 ErrMin= 1.27D-06 + ErrMax= 1.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.89D-11 BMatP= 7.26D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.961D-04 0.159D-03 0.414D-03-0.433D-02 0.537D-02-0.606D-04 + Coeff-Com: -0.463D-01-0.210D+00 0.125D+01 + Coeff: -0.961D-04 0.159D-03 0.414D-03-0.433D-02 0.537D-02-0.606D-04 + Coeff: -0.463D-01-0.210D+00 0.125D+01 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=1.05D-06 MaxDP=1.01D-04 DE=-2.63D-09 OVMax= 3.96D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -15.1532047628819 Delta-E= -0.000000000335 Rises=F Damp=F + DIIS: error= 4.83D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -15.1532047628819 IErMin=10 ErrMin= 4.83D-07 + ErrMax= 4.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-12 BMatP= 9.89D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.113D-04 0.193D-04 0.334D-04-0.229D-03 0.323D-04 0.531D-03 + Coeff-Com: -0.750D-03-0.347D-01 0.316D-02 0.103D+01 + Coeff: -0.113D-04 0.193D-04 0.334D-04-0.229D-03 0.323D-04 0.531D-03 + Coeff: -0.750D-03-0.347D-01 0.316D-02 0.103D+01 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=2.14D-07 MaxDP=2.29D-05 DE=-3.35D-10 OVMax= 9.64D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -15.1532047629115 Delta-E= -0.000000000030 Rises=F Damp=F + DIIS: error= 4.64D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -15.1532047629115 IErMin=11 ErrMin= 4.64D-08 + ErrMax= 4.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-13 BMatP= 7.97D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.224D-05-0.366D-05-0.954D-05 0.109D-03-0.176D-03 0.842D-04 + Coeff-Com: 0.153D-02 0.283D-02-0.363D-01 0.918D-01 0.940D+00 + Coeff: 0.224D-05-0.366D-05-0.954D-05 0.109D-03-0.176D-03 0.842D-04 + Coeff: 0.153D-02 0.283D-02-0.363D-01 0.918D-01 0.940D+00 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=3.05D-08 MaxDP=2.25D-06 DE=-2.96D-11 OVMax= 1.26D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -15.1532047629118 Delta-E= 0.000000000000 Rises=F Damp=F + DIIS: error= 1.55D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -15.1532047629118 IErMin=12 ErrMin= 1.55D-08 + ErrMax= 1.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-15 BMatP= 1.08D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.192D-06-0.390D-06 0.101D-05-0.152D-04 0.410D-04-0.400D-04 + Coeff-Com: -0.255D-03 0.712D-03 0.659D-02-0.490D-01-0.160D+00 0.120D+01 + Coeff: 0.192D-06-0.390D-06 0.101D-05-0.152D-04 0.410D-04-0.400D-04 + Coeff: -0.255D-03 0.712D-03 0.659D-02-0.490D-01-0.160D+00 0.120D+01 + Gap= 0.114 Goal= None Shift= 0.000 + RMSDP=6.11D-09 MaxDP=3.64D-07 DE=-3.30D-13 OVMax= 2.63D-07 + + SCF Done: E(ROHF) = -15.1532047629 A.U. after 12 cycles + NFock= 12 Conv=0.61D-08 -V/T= 2.0003 + = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + = 0.000000000000E+00 + KE= 1.514890586714D+01 PE=-3.793450004595D+01 EE= 6.057231439675D+00 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7500, after 0.7500 + Leave Link 502 at Mon Apr 1 13:34:25 2019, MaxMem= 13421772800 cpu: 188.9 + (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= 3.37D-02 ExpMax= 5.46D+04 ExpMxC= 1.72D+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 5.24D-04 + Largest core mixing into a valence orbital is 7.31D-05 + Largest valence mixing into a core orbital is 5.49D-04 + Largest core mixing into a valence orbital is 6.34D-05 + Range of M.O.s used for correlation: 2 146 + NBasis= 146 NAE= 3 NBE= 2 NFC= 1 NFV= 0 + NROrb= 145 NOA= 2 NOB= 1 NVA= 143 NVB= 144 + + **** Warning!!: The largest alpha MO coefficient is 0.18308129D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.18299248D+02 + + Singles contribution to E2= -0.1449469978D-03 + Leave Link 801 at Mon Apr 1 13:34:31 2019, MaxMem= 13421772800 cpu: 149.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 2 MOrb= 2 LenV= 13420875732 + LASXX= 766949 LTotXX= 766949 LenRXX= 766949 + LTotAB= 788590 MaxLAS= 5598740 LenRXY= 5598740 + NonZer= 5854520 LenScr= 9371648 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 15737337 + 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= 13420875732 + LASXX= 384960 LTotXX= 384960 LenRXX= 2799370 + LTotAB= 384105 MaxLAS= 2799370 LenRXY= 384105 + NonZer= 2927260 LenScr= 5046272 LnRSAI= 0 + LnScr1= 0 LExtra= 0 Total= 8229747 + 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 = 0.9422573372D-03 E2= -0.1629130500D-02 + alpha-beta T2 = 0.1455768827D-01 E2= -0.3409853777D-01 + beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 + ANorm= 0.1007804156D+01 + E2 = -0.3587261527D-01 EUMP2 = -0.15189077378182D+02 + (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 + E(PUHF)= -0.15153204763D+02 E(PMP2)= -0.15189077378D+02 + Leave Link 804 at Mon Apr 1 13:34:40 2019, MaxMem= 13421772800 cpu: 200.2 + (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=74059814. + 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= 10731 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)= 0.64907741D-02 + Maximum subspace dimension= 5 + Norm of the A-vectors is 4.4047752D-03 conv= 1.00D-05. + RLE energy= -0.0353261019 + E3= -0.59334560D-02 EROMP3= -0.15195010834D+02 + E4(SDQ)= -0.18713152D-02 ROMP4(SDQ)= -0.15196882149D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.35317470E-01 E(Corr)= -15.188522233 + NORM(A)= 0.10074971D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 5.6543035D-02 conv= 1.00D-05. + RLE energy= -0.0356741768 + DE(Corr)= -0.41141999E-01 E(CORR)= -15.194346762 Delta=-5.82D-03 + NORM(A)= 0.10077118D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 5.4558224D-02 conv= 1.00D-05. + RLE energy= -0.0378975080 + DE(Corr)= -0.41272270E-01 E(CORR)= -15.194477033 Delta=-1.30D-04 + NORM(A)= 0.10092382D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 4.1922450D-02 conv= 1.00D-05. + RLE energy= -0.0452199963 + DE(Corr)= -0.42093027E-01 E(CORR)= -15.195297790 Delta=-8.21D-04 + NORM(A)= 0.10168943D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 4.0066590D-03 conv= 1.00D-05. + RLE energy= -0.0447181463 + DE(Corr)= -0.44957541E-01 E(CORR)= -15.198162304 Delta=-2.86D-03 + NORM(A)= 0.10166042D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 1.1080382D-03 conv= 1.00D-05. + RLE energy= -0.0448582046 + DE(Corr)= -0.44795753E-01 E(CORR)= -15.198000516 Delta= 1.62D-04 + NORM(A)= 0.10168577D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 2.8751211D-04 conv= 1.00D-05. + RLE energy= -0.0448565977 + DE(Corr)= -0.44855785E-01 E(CORR)= -15.198060547 Delta=-6.00D-05 + NORM(A)= 0.10168575D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 1.1812237D-04 conv= 1.00D-05. + RLE energy= -0.0448547753 + DE(Corr)= -0.44855104E-01 E(CORR)= -15.198059867 Delta= 6.80D-07 + NORM(A)= 0.10168536D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 4.4828443D-05 conv= 1.00D-05. + RLE energy= -0.0448544609 + DE(Corr)= -0.44854590E-01 E(CORR)= -15.198059353 Delta= 5.14D-07 + NORM(A)= 0.10168539D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 1.6138418D-05 conv= 1.00D-05. + RLE energy= -0.0448549710 + DE(Corr)= -0.44854596E-01 E(CORR)= -15.198059359 Delta=-5.52D-09 + NORM(A)= 0.10168554D+01 + Iteration Nr. 11 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 3.3219366D-06 conv= 1.00D-05. + RLE energy= -0.0448549325 + DE(Corr)= -0.44854913E-01 E(CORR)= -15.198059676 Delta=-3.17D-07 + NORM(A)= 0.10168555D+01 + Iteration Nr. 12 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 6 + NAB= 2 NAA= 1 NBB= 0. + Norm of the A-vectors is 1.4279949D-06 conv= 1.00D-05. + RLE energy= -0.0448549263 + DE(Corr)= -0.44854928E-01 E(CORR)= -15.198059691 Delta=-1.49D-08 + NORM(A)= 0.10168555D+01 + CI/CC converged in 12 iterations to DelEn=-1.49D-08 Conv= 1.00D-07 ErrA1= 1.43D-06 Conv= 1.00D-05 + Largest amplitude= 3.11D-02 + Time for triples= 3201.19 seconds. + T4(CCSD)= -0.59080767D-03 + T5(CCSD)= -0.16112679D-05 + CCSD(T)= -0.15198652110D+02 + Discarding MO integrals. + Leave Link 913 at Mon Apr 1 13:37:19 2019, MaxMem= 13421772800 cpu: 3666.1 + (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) + Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) + (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (PI) (PI) + (PHI) (PHI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) + (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) + (DLTA) (?A) (?A) (SG) (PHI) (PHI) (PI) (PI) (SG) + (PI) (PI) (DLTA) (DLTA) (PHI) (PHI) (DLTA) (DLTA) + (SG) (PI) (PI) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) + (DLTA) (SG) (PHI) (PHI) (?B) (?B) (?A) (?A) (SG) + (PI) (PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (?A) + (?A) (PHI) (PHI) (PI) (PI) (SG) (PHI) (PHI) (PI) + (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (PI) (PI) + (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) + (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) + (PI) (PI) (SG) (PHI) (PHI) (?A) (?A) (DLTA) (DLTA) + (PI) (PI) (SG) (PHI) (PHI) (SG) (DLTA) (DLTA) + (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) + (PI) (SG) (SG) + The electronic state is 2-SG. + Alpha occ. eigenvalues -- -4.71539 -0.48355 -0.31035 + Alpha virt. eigenvalues -- 0.03267 0.03267 0.08217 0.10284 0.13695 + Alpha virt. eigenvalues -- 0.13695 0.19173 0.32545 0.37160 0.37160 + Alpha virt. eigenvalues -- 0.38619 0.38619 0.44141 0.44141 0.44203 + Alpha virt. eigenvalues -- 0.48734 0.60291 0.66976 0.66976 0.79472 + Alpha virt. eigenvalues -- 0.79472 0.80126 0.80126 0.93337 1.00211 + Alpha virt. eigenvalues -- 1.00211 1.03620 1.09663 1.16057 1.16057 + Alpha virt. eigenvalues -- 1.17900 1.17900 1.18308 1.18308 1.19372 + Alpha virt. eigenvalues -- 1.51475 1.51475 1.52055 1.52055 1.52436 + Alpha virt. eigenvalues -- 1.53178 1.53178 1.62418 1.62418 1.78173 + Alpha virt. eigenvalues -- 1.96061 1.96061 2.01029 2.01029 2.02386 + Alpha virt. eigenvalues -- 2.02386 2.12333 2.12333 2.17155 2.26077 + Alpha virt. eigenvalues -- 2.26077 2.30244 2.54275 2.82678 2.82678 + Alpha virt. eigenvalues -- 2.99865 2.99865 3.00536 3.00536 3.08003 + Alpha virt. eigenvalues -- 3.12849 3.12849 3.14521 3.14521 3.15933 + Alpha virt. eigenvalues -- 3.15933 3.26827 3.44038 3.44038 3.52640 + Alpha virt. eigenvalues -- 3.52640 3.56742 3.81727 3.81727 3.85446 + Alpha virt. eigenvalues -- 3.85446 3.85965 3.85965 3.88976 3.88976 + Alpha virt. eigenvalues -- 4.00053 4.26024 4.26024 4.30424 4.30424 + Alpha virt. eigenvalues -- 4.30989 4.32581 4.32581 4.33166 4.33166 + Alpha virt. eigenvalues -- 4.50699 4.50699 4.73315 5.17548 5.29083 + Alpha virt. eigenvalues -- 5.29083 5.33945 5.33945 5.36627 5.36627 + Alpha virt. eigenvalues -- 5.37149 6.08948 6.08948 6.67263 7.07501 + Alpha virt. eigenvalues -- 7.07501 7.29849 7.29849 7.67838 7.83538 + Alpha virt. eigenvalues -- 7.83538 9.03333 12.71333 12.71333 12.77416 + Alpha virt. eigenvalues -- 12.77416 12.80607 12.80607 12.83871 12.83871 + Alpha virt. eigenvalues -- 12.91354 13.04805 13.04805 13.67146 13.76382 + Alpha virt. eigenvalues -- 13.76382 13.94382 13.94382 14.03417 14.03417 + Alpha virt. eigenvalues -- 14.16969 14.78670 14.78670 15.38551 17.68741 + Alpha virt. eigenvalues -- 17.68741 17.99048 19.50418 + Molecular Orbital Coefficients: + 1 2 3 4 5 + O O O V V + Eigenvalues -- -4.71539 -0.48355 -0.31035 0.03267 0.03267 + 1 1 Be 1S 0.49990 -0.06158 -0.06489 0.00000 0.00000 + 2 2S -0.43396 0.09871 0.10584 0.00000 0.00000 + 3 3S 0.14397 -0.05358 -0.06881 0.00000 0.00000 + 4 4S 0.01089 0.15931 0.20298 0.00000 0.00000 + 5 5S 0.00104 0.20294 0.48589 0.00000 0.00000 + 6 6S -0.00008 0.01873 0.19208 0.00000 0.00000 + 7 7PX 0.00000 0.00000 0.00000 0.03763 0.00000 + 8 7PY 0.00000 0.00000 0.00000 0.00000 0.03763 + 9 7PZ 0.00190 -0.04213 0.05845 0.00000 0.00000 + 10 8PX 0.00000 0.00000 0.00000 0.03698 0.00000 + 11 8PY 0.00000 0.00000 0.00000 0.00000 0.03698 + 12 8PZ -0.00149 -0.08201 0.13069 0.00000 0.00000 + 13 9PX 0.00000 0.00000 0.00000 0.31097 0.00000 + 14 9PY 0.00000 0.00000 0.00000 0.00000 0.31097 + 15 9PZ -0.00423 -0.10376 0.25096 0.00000 0.00000 + 16 10PX 0.00000 0.00000 0.00000 -0.21031 0.00000 + 17 10PY 0.00000 0.00000 0.00000 0.00000 -0.21031 + 18 10PZ -0.00028 -0.04394 0.23798 0.00000 0.00000 + 19 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0.00003 0.00000 + 100 7PX 0.00000 0.00000 0.00000 0.00000 + 101 7PY 0.00000 0.00000 0.00000 0.00000 + 102 7PZ 0.00037 0.00019 0.00019 0.00000 + 103 8PX 0.00000 0.00000 0.00000 0.00000 + 104 8PY 0.00000 0.00000 0.00000 0.00000 + 105 8PZ 0.00489 0.00241 0.00248 -0.00007 + 106 9PX 0.00000 0.00000 0.00000 0.00000 + 107 9PY 0.00000 0.00000 0.00000 0.00000 + 108 9PZ 0.01017 0.00512 0.00505 0.00007 + 109 10D 0 0.00000 0.00000 0.00000 0.00000 + 110 10D+1 0.00000 0.00000 0.00000 0.00000 + 111 10D-1 0.00000 0.00000 0.00000 0.00000 + 112 10D+2 0.00000 0.00000 0.00000 0.00000 + 113 10D-2 0.00000 0.00000 0.00000 0.00000 + 114 11D 0 0.00010 0.00005 0.00004 0.00001 + 115 11D+1 0.00000 0.00000 0.00000 0.00000 + 116 11D-1 0.00000 0.00000 0.00000 0.00000 + 117 11D+2 0.00000 0.00000 0.00000 0.00000 + 118 11D-2 0.00000 0.00000 0.00000 0.00000 + 119 12D 0 0.00013 0.00005 0.00008 -0.00003 + 120 12D+1 0.00000 0.00000 0.00000 0.00000 + 121 12D-1 0.00000 0.00000 0.00000 0.00000 + 122 12D+2 0.00000 0.00000 0.00000 0.00000 + 123 12D-2 0.00000 0.00000 0.00000 0.00000 + 124 13F 0 0.00000 0.00000 0.00000 0.00000 + 125 13F+1 0.00000 0.00000 0.00000 0.00000 + 126 13F-1 0.00000 0.00000 0.00000 0.00000 + 127 13F+2 0.00000 0.00000 0.00000 0.00000 + 128 13F-2 0.00000 0.00000 0.00000 0.00000 + 129 13F+3 0.00000 0.00000 0.00000 0.00000 + 130 13F-3 0.00000 0.00000 0.00000 0.00000 + 131 14F 0 0.00000 0.00001 -0.00001 0.00002 + 132 14F+1 0.00000 0.00000 0.00000 0.00000 + 133 14F-1 0.00000 0.00000 0.00000 0.00000 + 134 14F+2 0.00000 0.00000 0.00000 0.00000 + 135 14F-2 0.00000 0.00000 0.00000 0.00000 + 136 14F+3 0.00000 0.00000 0.00000 0.00000 + 137 14F-3 0.00000 0.00000 0.00000 0.00000 + 138 15G 0 0.00000 0.00000 0.00000 0.00000 + 139 15G+1 0.00000 0.00000 0.00000 0.00000 + 140 15G-1 0.00000 0.00000 0.00000 0.00000 + 141 15G+2 0.00000 0.00000 0.00000 0.00000 + 142 15G-2 0.00000 0.00000 0.00000 0.00000 + 143 15G+3 0.00000 0.00000 0.00000 0.00000 + 144 15G-3 0.00000 0.00000 0.00000 0.00000 + 145 15G+4 0.00000 0.00000 0.00000 0.00000 + 146 15G-4 0.00000 0.00000 0.00000 0.00000 + Condensed to atoms (all electrons): + 1 2 + 1 Be 3.335575 0.391692 + 2 H 0.391692 0.881041 + Atomic-Atomic Spin Densities. + 1 2 + 1 Be 0.991631 -0.013669 + 2 H -0.013669 0.035707 + Mulliken charges and spin densities: + 1 2 + 1 Be 0.272733 0.977962 + 2 H -0.272733 0.022038 + 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): = 23.3512 + 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= -6.5685 YY= -6.5685 ZZ= -11.3322 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.5879 YY= 1.5879 ZZ= -3.1758 + XY= 0.0000 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= -5.6178 XYY= 0.0000 + XXY= 0.0000 XXZ= -1.0218 XZZ= 0.0000 YZZ= 0.0000 + YYZ= -1.0218 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -12.3091 YYYY= -12.3091 ZZZZ= -43.1503 XXXY= 0.0000 + XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -4.1030 XXZZ= -9.1030 YYZZ= -9.1030 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 + N-N= 1.575157976226D+00 E-N=-3.793449998606D+01 KE= 1.514890586714D+01 + Symmetry A1 KE= 1.514890586714D+01 + Symmetry A2 KE=-4.309964882638D-52 + Symmetry B1 KE= 0.000000000000D+00 + Symmetry B2 KE= 0.000000000000D+00 + Orbital energies and kinetic energies (alpha): + 1 2 + 1 O -4.715392 6.773909 + 2 O -0.483546 0.562585 + 3 O -0.310346 0.475916 + 4 V 0.032675 0.126971 + 5 V 0.032675 0.126971 + 6 V 0.082168 0.108446 + 7 V 0.102842 0.197881 + 8 V 0.136946 0.312707 + 9 V 0.136946 0.312707 + 10 V 0.191731 0.273641 + 11 V 0.325445 0.449671 + 12 V 0.371604 0.464937 + 13 V 0.371604 0.464937 + 14 V 0.386195 0.463637 + 15 V 0.386195 0.463637 + 16 V 0.441414 0.737607 + 17 V 0.441414 0.737607 + 18 V 0.442031 0.679013 + 19 V 0.487338 0.727016 + 20 V 0.602906 0.965783 + 21 V 0.669756 0.716242 + 22 V 0.669756 0.716242 + 23 V 0.794718 0.861677 + 24 V 0.794718 0.861677 + 25 V 0.801261 0.860774 + 26 V 0.801261 0.860774 + 27 V 0.933373 1.142428 + 28 V 1.002114 1.062775 + 29 V 1.002114 1.062775 + 30 V 1.036198 1.130864 + 31 V 1.096627 1.548352 + 32 V 1.160573 1.480295 + 33 V 1.160573 1.480295 + 34 V 1.179002 1.425527 + 35 V 1.179002 1.425527 + 36 V 1.183077 1.684278 + 37 V 1.183077 1.684278 + 38 V 1.193715 1.693403 + 39 V 1.514750 1.585809 + 40 V 1.514750 1.585809 + 41 V 1.520551 1.606847 + 42 V 1.520551 1.606847 + 43 V 1.524358 1.994086 + 44 V 1.531775 1.606228 + 45 V 1.531775 1.606228 + 46 V 1.624182 1.763117 + 47 V 1.624182 1.763117 + 48 V 1.781726 2.097543 + 49 V 1.960606 2.080899 + 50 V 1.960606 2.080899 + 51 V 2.010290 2.159096 + 52 V 2.010290 2.159096 + 53 V 2.023857 2.211854 + 54 V 2.023857 2.211854 + 55 V 2.123326 2.199935 + 56 V 2.123326 2.199935 + 57 V 2.171547 2.393684 + 58 V 2.260766 2.414313 + 59 V 2.260766 2.414313 + 60 V 2.302440 2.748098 + 61 V 2.542752 2.999349 + 62 V 2.826783 3.207583 + 63 V 2.826783 3.207583 + 64 V 2.998649 3.518636 + 65 V 2.998649 3.518636 + 66 V 3.005364 3.562739 + 67 V 3.005364 3.562739 + 68 V 3.080025 3.890176 + 69 V 3.128490 3.269213 + 70 V 3.128490 3.269213 + 71 V 3.145214 3.315000 + 72 V 3.145214 3.315000 + 73 V 3.159334 3.315017 + 74 V 3.159334 3.315017 + 75 V 3.268271 4.080682 + 76 V 3.440379 4.131583 + 77 V 3.440379 4.131583 + 78 V 3.526398 3.683756 + 79 V 3.526398 3.683756 + 80 V 3.567419 4.863124 + 81 V 3.817274 4.088517 + 82 V 3.817274 4.088517 + 83 V 3.854464 4.165056 + 84 V 3.854464 4.165056 + 85 V 3.859650 4.148590 + 86 V 3.859650 4.148590 + 87 V 3.889756 4.669510 + 88 V 3.889756 4.669510 + 89 V 4.000530 4.744960 + 90 V 4.260245 4.370148 + 91 V 4.260245 4.370148 + 92 V 4.304241 4.730998 + 93 V 4.304241 4.730998 + 94 V 4.309893 4.877908 + 95 V 4.325807 4.808776 + 96 V 4.325807 4.808776 + 97 V 4.331662 4.816353 + 98 V 4.331662 4.816353 + 99 V 4.506988 5.505482 + 100 V 4.506988 5.505482 + 101 V 4.733151 5.363017 + 102 V 5.175475 6.176565 + 103 V 5.290832 5.397426 + 104 V 5.290832 5.397426 + 105 V 5.339448 5.680803 + 106 V 5.339448 5.680803 + 107 V 5.366265 5.574235 + 108 V 5.366265 5.574235 + 109 V 5.371488 6.316361 + 110 V 6.089480 6.481337 + 111 V 6.089480 6.481337 + 112 V 6.672629 7.647270 + 113 V 7.075010 7.861099 + 114 V 7.075010 7.861099 + 115 V 7.298490 8.706208 + 116 V 7.298490 8.706208 + 117 V 7.678381 8.754137 + 118 V 7.835379 8.987637 + 119 V 7.835379 8.987637 + 120 V 9.033331 10.954095 + 121 V 12.713331 13.031324 + 122 V 12.713331 13.031324 + 123 V 12.774162 12.992335 + 124 V 12.774162 12.992335 + 125 V 12.806070 13.146750 + 126 V 12.806070 13.146750 + 127 V 12.838709 13.233933 + 128 V 12.838709 13.233933 + 129 V 12.913537 13.409987 + 130 V 13.048050 13.317911 + 131 V 13.048050 13.317911 + 132 V 13.671461 14.716806 + 133 V 13.763815 14.071141 + 134 V 13.763815 14.071141 + 135 V 13.943816 14.285545 + 136 V 13.943816 14.285545 + 137 V 14.034170 14.642610 + 138 V 14.034170 14.642610 + 139 V 14.169688 16.432488 + 140 V 14.786699 15.432519 + 141 V 14.786699 15.432519 + 142 V 15.385511 17.036768 + 143 V 17.687407 18.984325 + 144 V 17.687407 18.984325 + 145 V 17.990478 23.515655 + 146 V 19.504176 31.370262 + Total kinetic energy from orbitals= 1.562482216499D+01 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 Be(9) 0.28078 -176.44238 -62.95903 -58.85484 + 2 H(1) 0.01608 71.85696 25.64035 23.96890 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom -0.059449 -0.059449 0.118898 + 2 Atom -0.011499 -0.011499 0.022997 + -------------------------------------------------------- + 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 -0.0594 4.459 1.591 1.487 1.0000 0.0000 0.0000 + 1 Be(9) Bbb -0.0594 4.459 1.591 1.487 0.0000 1.0000 0.0000 + Bcc 0.1189 -8.918 -3.182 -2.975 0.0000 0.0000 1.0000 + + Baa -0.0115 -6.135 -2.189 -2.046 0.0000 1.0000 0.0000 + 2 H(1) Bbb -0.0115 -6.135 -2.189 -2.046 1.0000 0.0000 0.0000 + Bcc 0.0230 12.270 4.378 4.093 0.0000 0.0000 1.0000 + + + --------------------------------------------------------------------------------- + + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Mon Apr 1 13:37:19 2019, MaxMem= 13421772800 cpu: 17.4 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) + 1\1\GINC-COMPUTE-3-5\SP\ROCCSD(T)-FC\CC-pV5Z\Be1H1(2)\LOOS\01-Apr-2019 + \0\\#p ROCCSD(T) cc-pV5Z pop=full gfprint\\G2\\0,2\Be\H,1,1.34380733\\ + Version=ES64L-G09RevD.01\State=2-SG\HF=-15.1532048\MP2=-15.1890774\MP3 + =-15.1950108\PUHF=-15.1532048\PMP2-0=-15.1890774\MP4SDQ=-15.1968821\CC + SD=-15.1980597\CCSD(T)=-15.1986521\RMSD=6.113e-09\PG=C*V [C*(H1Be1)]\\ + @ + + + CONFIDENCE: THAT QUIET ASSURED FEELING YOU HAVE + JUST BEFORE YOU FALL FLAT ON YOUR FACE. + Job cpu time: 0 days 1 hours 10 minutes 55.4 seconds. + File lengths (MBytes): RWF= 232 Int= 0 D2E= 0 Chk= 3 Scr= 1 + Normal termination of Gaussian 09 at Mon Apr 1 13:37:20 2019. diff --git a/G09/Large_core/Molecules/v5z/BeH.xyz b/G09/Large_core/Molecules/v5z/BeH.xyz new file mode 100644 index 0000000..4ff32ad --- /dev/null +++ b/G09/Large_core/Molecules/v5z/BeH.xyz @@ -0,0 +1,5 @@ +0,2 +Be +H,1,RBEH + +RBEH=1.34380733 diff --git a/G09/Large_core/Molecules/v5z/C2H2.inp b/G09/Large_core/Molecules/v5z/C2H2.inp new file mode 100644 index 0000000..2bfd7c0 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/C2H2.inp @@ -0,0 +1,16 @@ +%nproc=24 +%mem=100GB +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,1 +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 + +CC=1.1989086 +CH=1.06216907 diff --git a/G09/Large_core/Molecules/v5z/C2H2.out b/G09/Large_core/Molecules/v5z/C2H2.out new file mode 100644 index 0000000..ec0ef88 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/C2H2.out @@ -0,0 +1,643 @@ + 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/42440/Gau-110380.inp" -scrdir="/mnt/beegfs/tmpdir/42440/" + Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 110381. + + 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 + 1-Apr-2019 + ****************************************** + %nproc=24 + Will use up to 24 processors via shared memory. + %mem=100GB + ------------------------------------- + #p ROCCSD(T) cc-pV5Z pop=full gfprint + ------------------------------------- + 1/38=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/5=16,6=3,11=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 Mon Apr 1 13:37:20 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 Mon Apr 1 13:37:20 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 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 Mon Apr 1 13:37:20 2019, MaxMem= 13421772800 cpu: 0.3 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) + Standard basis: CC-pV5Z (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + Ernie: 8 primitive shells out of 120 were deleted. + AO basis set (Overlap normalization): + Atom C1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 1.132804456181 + 0.9677000000D+05 0.4625203266D-04 + 0.1450000000D+05 0.3324069183D-03 + 0.3300000000D+04 0.1767277677D-02 + 0.9358000000D+03 0.7354171702D-02 + 0.3062000000D+03 0.2611963959D-01 + 0.1113000000D+03 0.7807287867D-01 + 0.4390000000D+02 0.1959607249D+00 + 0.1840000000D+02 0.3683568961D+00 + 0.8054000000D+01 0.4404591813D+00 + Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.132804456181 + 0.9358000000D+03 -0.5149307386D-04 + 0.3062000000D+03 -0.1884316386D-03 + 0.1113000000D+03 -0.2667334384D-02 + 0.4390000000D+02 -0.1333849355D-01 + 0.1840000000D+02 -0.7549891227D-01 + 0.8054000000D+01 -0.2599952349D+00 + 0.3637000000D+01 -0.6974918333D+00 + Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.132804456181 + 0.1656000000D+01 0.1000000000D+01 + Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.132804456181 + 0.6333000000D+00 0.1000000000D+01 + Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.132804456181 + 0.2545000000D+00 0.1000000000D+01 + Atom C1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 1.132804456181 + 0.1019000000D+00 0.1000000000D+01 + Atom C1 Shell 7 P 4 bf 7 - 9 0.000000000000 0.000000000000 1.132804456181 + 0.1018000000D+03 0.6748259919D-02 + 0.2404000000D+02 0.5283486105D-01 + 0.7571000000D+01 0.2398548186D+00 + 0.2732000000D+01 0.7877211236D+00 + Atom C1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 1.132804456181 + 0.1085000000D+01 0.1000000000D+01 + Atom C1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 1.132804456181 + 0.4496000000D+00 0.1000000000D+01 + Atom C1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 1.132804456181 + 0.1876000000D+00 0.1000000000D+01 + Atom C1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 1.132804456181 + 0.7606000000D-01 0.1000000000D+01 + Atom C1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 1.132804456181 + 0.3134000000D+01 0.1000000000D+01 + Atom C1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 1.132804456181 + 0.1233000000D+01 0.1000000000D+01 + Atom C1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 1.132804456181 + 0.4850000000D+00 0.1000000000D+01 + Atom C1 Shell 15 D 1 bf 37 - 41 0.000000000000 0.000000000000 1.132804456181 + 0.1910000000D+00 0.1000000000D+01 + Atom C1 Shell 16 F 1 bf 42 - 48 0.000000000000 0.000000000000 1.132804456181 + 0.2006000000D+01 0.1000000000D+01 + Atom C1 Shell 17 F 1 bf 49 - 55 0.000000000000 0.000000000000 1.132804456181 + 0.8380000000D+00 0.1000000000D+01 + Atom C1 Shell 18 F 1 bf 56 - 62 0.000000000000 0.000000000000 1.132804456181 + 0.3500000000D+00 0.1000000000D+01 + Atom C1 Shell 19 G 1 bf 63 - 71 0.000000000000 0.000000000000 1.132804456181 + 0.1753000000D+01 0.1000000000D+01 + Atom C1 Shell 20 G 1 bf 72 - 80 0.000000000000 0.000000000000 1.132804456181 + 0.6780000000D+00 0.1000000000D+01 + Atom C1 Shell 21 H 1 bf 81 - 91 0.000000000000 0.000000000000 1.132804456181 + 0.1259000000D+01 0.1000000000D+01 + Atom C2 Shell 22 S 9 bf 92 - 92 0.000000000000 0.000000000000 -1.132804456181 + 0.9677000000D+05 0.4625203266D-04 + 0.1450000000D+05 0.3324069183D-03 + 0.3300000000D+04 0.1767277677D-02 + 0.9358000000D+03 0.7354171702D-02 + 0.3062000000D+03 0.2611963959D-01 + 0.1113000000D+03 0.7807287867D-01 + 0.4390000000D+02 0.1959607249D+00 + 0.1840000000D+02 0.3683568961D+00 + 0.8054000000D+01 0.4404591813D+00 + Atom C2 Shell 23 S 7 bf 93 - 93 0.000000000000 0.000000000000 -1.132804456181 + 0.9358000000D+03 -0.5149307386D-04 + 0.3062000000D+03 -0.1884316386D-03 + 0.1113000000D+03 -0.2667334384D-02 + 0.4390000000D+02 -0.1333849355D-01 + 0.1840000000D+02 -0.7549891227D-01 + 0.8054000000D+01 -0.2599952349D+00 + 0.3637000000D+01 -0.6974918333D+00 + Atom C2 Shell 24 S 1 bf 94 - 94 0.000000000000 0.000000000000 -1.132804456181 + 0.1656000000D+01 0.1000000000D+01 + Atom C2 Shell 25 S 1 bf 95 - 95 0.000000000000 0.000000000000 -1.132804456181 + 0.6333000000D+00 0.1000000000D+01 + Atom C2 Shell 26 S 1 bf 96 - 96 0.000000000000 0.000000000000 -1.132804456181 + 0.2545000000D+00 0.1000000000D+01 + Atom C2 Shell 27 S 1 bf 97 - 97 0.000000000000 0.000000000000 -1.132804456181 + 0.1019000000D+00 0.1000000000D+01 + Atom C2 Shell 28 P 4 bf 98 - 100 0.000000000000 0.000000000000 -1.132804456181 + 0.1018000000D+03 0.6748259919D-02 + 0.2404000000D+02 0.5283486105D-01 + 0.7571000000D+01 0.2398548186D+00 + 0.2732000000D+01 0.7877211236D+00 + Atom C2 Shell 29 P 1 bf 101 - 103 0.000000000000 0.000000000000 -1.132804456181 + 0.1085000000D+01 0.1000000000D+01 + Atom C2 Shell 30 P 1 bf 104 - 106 0.000000000000 0.000000000000 -1.132804456181 + 0.4496000000D+00 0.1000000000D+01 + Atom C2 Shell 31 P 1 bf 107 - 109 0.000000000000 0.000000000000 -1.132804456181 + 0.1876000000D+00 0.1000000000D+01 + Atom C2 Shell 32 P 1 bf 110 - 112 0.000000000000 0.000000000000 -1.132804456181 + 0.7606000000D-01 0.1000000000D+01 + Atom C2 Shell 33 D 1 bf 113 - 117 0.000000000000 0.000000000000 -1.132804456181 + 0.3134000000D+01 0.1000000000D+01 + Atom C2 Shell 34 D 1 bf 118 - 122 0.000000000000 0.000000000000 -1.132804456181 + 0.1233000000D+01 0.1000000000D+01 + Atom C2 Shell 35 D 1 bf 123 - 127 0.000000000000 0.000000000000 -1.132804456181 + 0.4850000000D+00 0.1000000000D+01 + Atom C2 Shell 36 D 1 bf 128 - 132 0.000000000000 0.000000000000 -1.132804456181 + 0.1910000000D+00 0.1000000000D+01 + Atom C2 Shell 37 F 1 bf 133 - 139 0.000000000000 0.000000000000 -1.132804456181 + 0.2006000000D+01 0.1000000000D+01 + Atom C2 Shell 38 F 1 bf 140 - 146 0.000000000000 0.000000000000 -1.132804456181 + 0.8380000000D+00 0.1000000000D+01 + Atom C2 Shell 39 F 1 bf 147 - 153 0.000000000000 0.000000000000 -1.132804456181 + 0.3500000000D+00 0.1000000000D+01 + Atom C2 Shell 40 G 1 bf 154 - 162 0.000000000000 0.000000000000 -1.132804456181 + 0.1753000000D+01 0.1000000000D+01 + Atom C2 Shell 41 G 1 bf 163 - 171 0.000000000000 0.000000000000 -1.132804456181 + 0.6780000000D+00 0.1000000000D+01 + Atom C2 Shell 42 H 1 bf 172 - 182 0.000000000000 0.000000000000 -1.132804456181 + 0.1259000000D+01 0.1000000000D+01 + Atom H3 Shell 43 S 4 bf 183 - 183 0.000000000000 0.000000000000 -3.140013105303 + 0.4020000000D+03 0.5088104278D-02 + 0.6024000000D+02 0.3948295972D-01 + 0.1373000000D+02 0.2042718854D+00 + 0.3905000000D+01 0.8184370745D+00 + Atom H3 Shell 44 S 1 bf 184 - 184 0.000000000000 0.000000000000 -3.140013105303 + 0.1283000000D+01 0.1000000000D+01 + Atom H3 Shell 45 S 1 bf 185 - 185 0.000000000000 0.000000000000 -3.140013105303 + 0.4655000000D+00 0.1000000000D+01 + Atom H3 Shell 46 S 1 bf 186 - 186 0.000000000000 0.000000000000 -3.140013105303 + 0.1811000000D+00 0.1000000000D+01 + Atom H3 Shell 47 S 1 bf 187 - 187 0.000000000000 0.000000000000 -3.140013105303 + 0.7279000000D-01 0.1000000000D+01 + Atom H3 Shell 48 P 1 bf 188 - 190 0.000000000000 0.000000000000 -3.140013105303 + 0.4516000000D+01 0.1000000000D+01 + Atom H3 Shell 49 P 1 bf 191 - 193 0.000000000000 0.000000000000 -3.140013105303 + 0.1712000000D+01 0.1000000000D+01 + Atom H3 Shell 50 P 1 bf 194 - 196 0.000000000000 0.000000000000 -3.140013105303 + 0.6490000000D+00 0.1000000000D+01 + Atom H3 Shell 51 P 1 bf 197 - 199 0.000000000000 0.000000000000 -3.140013105303 + 0.2460000000D+00 0.1000000000D+01 + Atom H3 Shell 52 D 1 bf 200 - 204 0.000000000000 0.000000000000 -3.140013105303 + 0.2950000000D+01 0.1000000000D+01 + Atom H3 Shell 53 D 1 bf 205 - 209 0.000000000000 0.000000000000 -3.140013105303 + 0.1206000000D+01 0.1000000000D+01 + Atom H3 Shell 54 D 1 bf 210 - 214 0.000000000000 0.000000000000 -3.140013105303 + 0.4930000000D+00 0.1000000000D+01 + Atom H3 Shell 55 F 1 bf 215 - 221 0.000000000000 0.000000000000 -3.140013105303 + 0.2506000000D+01 0.1000000000D+01 + Atom H3 Shell 56 F 1 bf 222 - 228 0.000000000000 0.000000000000 -3.140013105303 + 0.8750000000D+00 0.1000000000D+01 + Atom H3 Shell 57 G 1 bf 229 - 237 0.000000000000 0.000000000000 -3.140013105303 + 0.2358000000D+01 0.1000000000D+01 + Atom H4 Shell 58 S 4 bf 238 - 238 0.000000000000 0.000000000000 3.140013105303 + 0.4020000000D+03 0.5088104278D-02 + 0.6024000000D+02 0.3948295972D-01 + 0.1373000000D+02 0.2042718854D+00 + 0.3905000000D+01 0.8184370745D+00 + Atom H4 Shell 59 S 1 bf 239 - 239 0.000000000000 0.000000000000 3.140013105303 + 0.1283000000D+01 0.1000000000D+01 + Atom H4 Shell 60 S 1 bf 240 - 240 0.000000000000 0.000000000000 3.140013105303 + 0.4655000000D+00 0.1000000000D+01 + Atom H4 Shell 61 S 1 bf 241 - 241 0.000000000000 0.000000000000 3.140013105303 + 0.1811000000D+00 0.1000000000D+01 + Atom H4 Shell 62 S 1 bf 242 - 242 0.000000000000 0.000000000000 3.140013105303 + 0.7279000000D-01 0.1000000000D+01 + Atom H4 Shell 63 P 1 bf 243 - 245 0.000000000000 0.000000000000 3.140013105303 + 0.4516000000D+01 0.1000000000D+01 + Atom H4 Shell 64 P 1 bf 246 - 248 0.000000000000 0.000000000000 3.140013105303 + 0.1712000000D+01 0.1000000000D+01 + Atom H4 Shell 65 P 1 bf 249 - 251 0.000000000000 0.000000000000 3.140013105303 + 0.6490000000D+00 0.1000000000D+01 + Atom H4 Shell 66 P 1 bf 252 - 254 0.000000000000 0.000000000000 3.140013105303 + 0.2460000000D+00 0.1000000000D+01 + Atom H4 Shell 67 D 1 bf 255 - 259 0.000000000000 0.000000000000 3.140013105303 + 0.2950000000D+01 0.1000000000D+01 + Atom H4 Shell 68 D 1 bf 260 - 264 0.000000000000 0.000000000000 3.140013105303 + 0.1206000000D+01 0.1000000000D+01 + Atom H4 Shell 69 D 1 bf 265 - 269 0.000000000000 0.000000000000 3.140013105303 + 0.4930000000D+00 0.1000000000D+01 + Atom H4 Shell 70 F 1 bf 270 - 276 0.000000000000 0.000000000000 3.140013105303 + 0.2506000000D+01 0.1000000000D+01 + Atom H4 Shell 71 F 1 bf 277 - 283 0.000000000000 0.000000000000 3.140013105303 + 0.8750000000D+00 0.1000000000D+01 + Atom H4 Shell 72 G 1 bf 284 - 292 0.000000000000 0.000000000000 3.140013105303 + 0.2358000000D+01 0.1000000000D+01 + There are 80 symmetry adapted cartesian basis functions of AG symmetry. + There are 24 symmetry adapted cartesian basis functions of B1G symmetry. + There are 46 symmetry adapted cartesian basis functions of B2G symmetry. + There are 46 symmetry adapted cartesian basis functions of B3G symmetry. + There are 24 symmetry adapted cartesian basis functions of AU symmetry. + There are 80 symmetry adapted cartesian basis functions of B1U symmetry. + There are 46 symmetry adapted cartesian basis functions of B2U symmetry. + There are 46 symmetry adapted cartesian basis functions of B3U symmetry. + There are 56 symmetry adapted basis functions of AG symmetry. + There are 20 symmetry adapted basis functions of B1G symmetry. + There are 35 symmetry adapted basis functions of B2G symmetry. + There are 35 symmetry adapted basis functions of B3G symmetry. + There are 20 symmetry adapted basis functions of AU symmetry. + There are 56 symmetry adapted basis functions of B1U symmetry. + There are 35 symmetry adapted basis functions of B2U symmetry. + There are 35 symmetry adapted basis functions of B3U symmetry. + 292 basis functions, 444 primitive gaussians, 392 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 Mon Apr 1 13:37:20 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. + One-electron integral symmetry used in STVInt + NBasis= 292 RedAO= T EigKep= 9.64D-06 NBF= 56 20 35 35 20 56 35 35 + NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 56 20 35 35 20 56 35 35 + Leave Link 302 at Mon Apr 1 13:37:21 2019, MaxMem= 13421772800 cpu: 11.2 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Mon Apr 1 13:37:21 2019, MaxMem= 13421772800 cpu: 1.8 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) + ExpMin= 7.28D-02 ExpMax= 9.68D+04 ExpMxC= 3.06D+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= -76.9953137212092 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) + Virtual (PIG) (PIG) (SGU) (SGG) (SGG) (PIU) (PIU) (SGU) + (PIG) (PIG) (SGU) (SGG) (DLTG) (DLTG) (SGG) (PIU) + (PIU) (SGU) (SGG) (DLTU) (DLTU) (SGU) (PIG) (PIG) + (PIU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) + (SGU) (SGG) (PHIU) (PHIU) (SGU) (SGG) (DLTG) (DLTG) + (PIG) (PIG) (PIU) (PIU) (DLTG) (DLTG) (SGG) (SGU) + (PIG) (PIG) (PHIG) (PHIG) (DLTU) (DLTU) (DLTU) + (DLTU) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (DLTG) + (DLTG) (SGU) (SGG) (PIU) (PIU) (SGU) (PIU) (PIU) + (PIG) (PIG) (DLTU) (DLTU) (SGG) (SGU) (PIG) (PIG) + (SGG) (PHIU) (PHIU) (?A) (?A) (PIG) (PIG) (PIU) + (PIU) (DLTG) (DLTG) (SGG) (?B) (?B) (PHIU) (PHIU) + (PHIG) (PHIG) (PIU) (PIU) (SGU) (SGU) (DLTU) (DLTU) + (SGG) (PHIG) (PHIG) (DLTG) (DLTG) (SGU) (PIU) + (PIU) (PHIU) (PHIU) (SGG) (DLTU) (DLTU) (DLTG) + (DLTG) (PIG) (PIG) (PIG) (PIG) (PIU) (PIU) (PHIG) + (PHIG) (SGU) (DLTG) (DLTG) (SGG) (PIG) (PIG) (DLTU) + (DLTU) (SGU) (DLTU) (DLTU) (SGG) (SGG) (DLTG) + (DLTG) (PIU) (PIU) (SGU) (PIG) (PIG) (PIU) (PIU) + (PIG) (PIG) (DLTU) (DLTU) (SGU) (SGU) (?A) (?A) + (PIU) (PIU) (SGG) (?C) (?C) (PIG) (PIG) (SGG) + (?D) (?D) (SGU) (PHIU) (PHIU) (DLTG) (DLTG) (?B) + (?B) (SGG) (PIU) (PIU) (PIG) (PIG) (DLTU) (DLTU) + (PHIG) (PHIG) (PIU) (PIU) (SGG) (SGU) (PHIU) (PHIU) + (?A) (?A) (PHIU) (PHIU) (DLTG) (DLTG) (?B) (?B) + (PHIG) (PHIG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) + (PHIG) (PHIG) (DLTU) (DLTU) (DLTG) (DLTG) (SGU) + (SGG) (PIG) (PIG) (DLTU) (DLTU) (DLTG) (DLTG) + (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PHIU) (PHIU) + (?A) (?A) (?B) (?B) (PHIG) (PHIG) (DLTU) (DLTU) + (SGU) (PIU) (PIU) (SGG) (PHIU) (PHIU) (DLTG) (DLTG) + (DLTG) (DLTG) (DLTU) (DLTU) (PHIG) (PHIG) (SGU) + (PIG) (PIG) (PIU) (PIU) (DLTU) (DLTU) (PIG) (PIG) + (SGG) (PIG) (PIG) (SGG) (SGU) (DLTG) (DLTG) (PIU) + (PIU) (SGG) (DLTU) (DLTU) (SGU) (PIU) (PIU) (PIG) + (PIG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) + (SGG) (SGU) (SGG) (SGU) + The electronic state of the initial guess is 1-SGG. + Leave Link 401 at Mon Apr 1 13:37:21 2019, MaxMem= 13421772800 cpu: 15.1 + (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=1030933536. + IVT= 492498 IEndB= 492498 NGot= 13421772800 MDV= 13190500489 + LenX= 13190500489 LenY= 13190346384 + 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + + Cycle 1 Pass 1 IDiag 1: + E= -76.7202380416025 + DIIS: error= 6.59D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -76.7202380416025 IErMin= 1 ErrMin= 6.59D-02 + ErrMax= 6.59D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-01 BMatP= 2.19D-01 + IDIUse=3 WtCom= 3.41D-01 WtEn= 6.59D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.414 Goal= None Shift= 0.000 + GapD= 0.414 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. + RMSDP=1.06D-03 MaxDP=6.83D-02 OVMax= 1.52D-01 + + Cycle 2 Pass 1 IDiag 1: + E= -76.8402475126090 Delta-E= -0.120009471007 Rises=F Damp=F + DIIS: error= 2.35D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -76.8402475126090 IErMin= 2 ErrMin= 2.35D-02 + ErrMax= 2.35D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-02 BMatP= 2.19D-01 + IDIUse=3 WtCom= 7.65D-01 WtEn= 2.35D-01 + Coeff-Com: 0.157D+00 0.843D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.120D+00 0.880D+00 + Gap= 0.540 Goal= None Shift= 0.000 + RMSDP=2.01D-04 MaxDP=1.02D-02 DE=-1.20D-01 OVMax= 4.80D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -76.8551646164828 Delta-E= -0.014917103874 Rises=F Damp=F + DIIS: error= 5.96D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -76.8551646164828 IErMin= 3 ErrMin= 5.96D-03 + ErrMax= 5.96D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-04 BMatP= 1.82D-02 + IDIUse=3 WtCom= 9.40D-01 WtEn= 5.96D-02 + Coeff-Com: -0.239D-01 0.128D+00 0.896D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.224D-01 0.121D+00 0.902D+00 + Gap= 0.515 Goal= None Shift= 0.000 + RMSDP=3.60D-05 MaxDP=1.09D-03 DE=-1.49D-02 OVMax= 8.35D-03 + + Cycle 4 Pass 1 IDiag 1: + E= -76.8558822729654 Delta-E= -0.000717656483 Rises=F Damp=F + DIIS: error= 3.07D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -76.8558822729654 IErMin= 4 ErrMin= 3.07D-04 + ErrMax= 3.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-06 BMatP= 7.88D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.07D-03 + Coeff-Com: 0.249D-02-0.214D-01-0.109D+00 0.113D+01 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.248D-02-0.214D-01-0.109D+00 0.113D+01 + Gap= 0.515 Goal= None Shift= 0.000 + RMSDP=4.22D-06 MaxDP=1.70D-04 DE=-7.18D-04 OVMax= 6.49D-04 + + Cycle 5 Pass 1 IDiag 1: + E= -76.8558861200530 Delta-E= -0.000003847088 Rises=F Damp=F + DIIS: error= 5.88D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -76.8558861200530 IErMin= 5 ErrMin= 5.88D-05 + ErrMax= 5.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.96D-08 BMatP= 2.20D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.575D-05 0.724D-03 0.296D-02-0.226D+00 0.122D+01 + Coeff: -0.575D-05 0.724D-03 0.296D-02-0.226D+00 0.122D+01 + Gap= 0.515 Goal= None Shift= 0.000 + RMSDP=1.18D-06 MaxDP=3.78D-05 DE=-3.85D-06 OVMax= 1.71D-04 + + Cycle 6 Pass 1 IDiag 1: + E= -76.8558862915619 Delta-E= -0.000000171509 Rises=F Damp=F + DIIS: error= 6.33D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -76.8558862915619 IErMin= 6 ErrMin= 6.33D-06 + ErrMax= 6.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.72D-10 BMatP= 7.96D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.410D-04 0.332D-03 0.176D-02 0.828D-02-0.158D+00 0.115D+01 + Coeff: -0.410D-04 0.332D-03 0.176D-02 0.828D-02-0.158D+00 0.115D+01 + Gap= 0.515 Goal= None Shift= 0.000 + RMSDP=1.95D-07 MaxDP=9.34D-06 DE=-1.72D-07 OVMax= 2.24D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -76.8558862936390 Delta-E= -0.000000002077 Rises=F Damp=F + DIIS: error= 1.29D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -76.8558862936390 IErMin= 7 ErrMin= 1.29D-06 + ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-11 BMatP= 9.72D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.458D-05-0.552D-04-0.294D-03 0.182D-02 0.111D-01-0.248D+00 + Coeff-Com: 0.123D+01 + Coeff: 0.458D-05-0.552D-04-0.294D-03 0.182D-02 0.111D-01-0.248D+00 + Coeff: 0.123D+01 + Gap= 0.515 Goal= None Shift= 0.000 + RMSDP=3.67D-08 MaxDP=1.85D-06 DE=-2.08D-09 OVMax= 3.72D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -76.8558862936981 Delta-E= -0.000000000059 Rises=F Damp=F + DIIS: error= 1.85D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -76.8558862936981 IErMin= 8 ErrMin= 1.85D-07 + ErrMax= 1.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-13 BMatP= 2.51D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.963D-06 0.142D-04 0.671D-04-0.627D-03-0.207D-02 0.713D-01 + Coeff-Com: -0.444D+00 0.137D+01 + Coeff: -0.963D-06 0.142D-04 0.671D-04-0.627D-03-0.207D-02 0.713D-01 + Coeff: -0.444D+00 0.137D+01 + Gap= 0.515 Goal= None Shift= 0.000 + RMSDP=4.35D-09 MaxDP=1.67D-07 DE=-5.91D-11 OVMax= 6.91D-07 + + SCF Done: E(ROHF) = -76.8558862937 A.U. after 8 cycles + NFock= 8 Conv=0.44D-08 -V/T= 2.0017 + = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 + = 0.000000000000E+00 + KE= 7.672633053301D+01 PE=-2.285456983874D+02 EE= 5.012757554344D+01 + Annihilation of the first spin contaminant: + S**2 before annihilation 0.0000, after 0.0000 + Leave Link 502 at Mon Apr 1 13:37:38 2019, MaxMem= 13421772800 cpu: 403.5 + (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= 7.28D-02 ExpMax= 9.68D+04 ExpMxC= 3.06D+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 2.12D-04 + Largest core mixing into a valence orbital is 3.94D-05 + Largest valence mixing into a core orbital is 2.12D-04 + Largest core mixing into a valence orbital is 3.94D-05 + Range of M.O.s used for correlation: 3 292 + NBasis= 292 NAE= 7 NBE= 7 NFC= 2 NFV= 0 + NROrb= 290 NOA= 5 NOB= 5 NVA= 285 NVB= 285 + + **** Warning!!: The largest alpha MO coefficient is 0.77499244D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.77499244D+02 + + Singles contribution to E2= -0.1902388180D-13 + Leave Link 801 at Mon Apr 1 13:37:48 2019, MaxMem= 13421772800 cpu: 219.5 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) + Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. + Semi-Direct transformation. + ModeAB= 4 MOrb= 5 LenV= 13419142010 + LASXX= 7632014 LTotXX= 7632014 LenRXX= 15362419 + LTotAB= 7730405 MaxLAS= 57176400 LenRXY= 0 + NonZer= 22994433 LenScr= 34865152 LnRSAI= 57176400 + LnScr1= 86114304 LExtra= 0 Total= 193518275 + 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= 13419142010 + LASXX= 7632014 LTotXX= 7632014 LenRXX= 15092383 + LTotAB= 7460369 MaxLAS= 57176400 LenRXY= 0 + NonZer= 22724397 LenScr= 34734080 LnRSAI= 57176400 + LnScr1= 86114304 LExtra= 0 Total= 193117167 + 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 = 0.1453894104D-01 E2= -0.3724773804D-01 + alpha-beta T2 = 0.9060071557D-01 E2= -0.2615227213D+00 + beta-beta T2 = 0.1453894104D-01 E2= -0.3724773804D-01 + ANorm= 0.1058148665D+01 + E2 = -0.3360181974D+00 EUMP2 = -0.77191904491094D+02 + (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 + E(PUHF)= -0.76855886294D+02 E(PMP2)= -0.77191904491D+02 + Leave Link 804 at Mon Apr 1 13:38:18 2019, MaxMem= 13421772800 cpu: 730.3 + (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=1030443376. + 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. diff --git a/G09/Large_core/Molecules/v5z/C2H2.xyz b/G09/Large_core/Molecules/v5z/C2H2.xyz new file mode 100644 index 0000000..b46143f --- /dev/null +++ b/G09/Large_core/Molecules/v5z/C2H2.xyz @@ -0,0 +1,10 @@ +0,1 +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 + +CC=1.1989086 +CH=1.06216907 diff --git a/G09/Large_core/Molecules/v5z/C2H4.inp b/G09/Large_core/Molecules/v5z/C2H4.inp new file mode 100644 index 0000000..8e95ee3 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/C2H4.inp @@ -0,0 +1,17 @@ +%nproc=24 +%mem=100GB +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,1 +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 + +RCC=1.32718886 +RCH=1.08577456 +HCC=121.95017938 diff --git a/G09/Large_core/Molecules/v5z/C2H4.xyz b/G09/Large_core/Molecules/v5z/C2H4.xyz new file mode 100644 index 0000000..6afa849 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/C2H4.xyz @@ -0,0 +1,11 @@ +0,1 +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 + +RCC=1.32718886 +RCH=1.08577456 +HCC=121.95017938 diff --git a/G09/Large_core/Molecules/v5z/C2H6.inp b/G09/Large_core/Molecules/v5z/C2H6.inp new file mode 100644 index 0000000..dcc4775 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/C2H6.inp @@ -0,0 +1,19 @@ +%nproc=24 +%mem=100GB +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,1 +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 + +AA=1.53003633 +AH=1.09484731 +HAA=111.3741399 diff --git a/G09/Large_core/Molecules/v5z/C2H6.xyz b/G09/Large_core/Molecules/v5z/C2H6.xyz new file mode 100644 index 0000000..b89f27b --- /dev/null +++ b/G09/Large_core/Molecules/v5z/C2H6.xyz @@ -0,0 +1,13 @@ +0,1 +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 + +AA=1.53003633 +AH=1.09484731 +HAA=111.3741399 diff --git a/G09/Large_core/Molecules/v5z/CH.inp b/G09/Large_core/Molecules/v5z/CH.inp new file mode 100644 index 0000000..c01dede --- /dev/null +++ b/G09/Large_core/Molecules/v5z/CH.inp @@ -0,0 +1,11 @@ +%nproc=24 +%mem=100GB +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,2 +C +H,1,RCH + +RCH=1.13062603 diff --git a/G09/Large_core/Molecules/v5z/CH.xyz b/G09/Large_core/Molecules/v5z/CH.xyz new file mode 100644 index 0000000..b3509f2 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/CH.xyz @@ -0,0 +1,5 @@ +0,2 +C +H,1,RCH + +RCH=1.13062603 diff --git a/G09/Large_core/Molecules/v5z/CH2_1A1.inp b/G09/Large_core/Molecules/v5z/CH2_1A1.inp new file mode 100644 index 0000000..0bf63fb --- /dev/null +++ b/G09/Large_core/Molecules/v5z/CH2_1A1.inp @@ -0,0 +1,13 @@ +%nproc=24 +%mem=100GB +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,1 +C +H,1,CH +H,1,CH,2,HCH + +CH=1.11792921 +HCH=99.85526193 diff --git a/G09/Large_core/Molecules/v5z/CH2_1A1.xyz b/G09/Large_core/Molecules/v5z/CH2_1A1.xyz new file mode 100644 index 0000000..45723ac --- /dev/null +++ b/G09/Large_core/Molecules/v5z/CH2_1A1.xyz @@ -0,0 +1,7 @@ +0,1 +C +H,1,CH +H,1,CH,2,HCH + +CH=1.11792921 +HCH=99.85526193 diff --git a/G09/Large_core/Molecules/v5z/CH2_3B1.inp b/G09/Large_core/Molecules/v5z/CH2_3B1.inp new file mode 100644 index 0000000..b195238 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/CH2_3B1.inp @@ -0,0 +1,13 @@ +%nproc=24 +%mem=100GB +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,3 +C +H,1,RCH +H,1,RCH,2,HCH + +RCH=1.08097342 +HCH=133.83742404 diff --git a/G09/Large_core/Molecules/v5z/CH2_3B1.xyz b/G09/Large_core/Molecules/v5z/CH2_3B1.xyz new file mode 100644 index 0000000..f95a40a --- /dev/null +++ b/G09/Large_core/Molecules/v5z/CH2_3B1.xyz @@ -0,0 +1,7 @@ +0,3 +C +H,1,RCH +H,1,RCH,2,HCH + +RCH=1.08097342 +HCH=133.83742404 diff --git a/G09/Large_core/Molecules/v5z/CH3.inp b/G09/Large_core/Molecules/v5z/CH3.inp new file mode 100644 index 0000000..00d2a07 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/CH3.inp @@ -0,0 +1,13 @@ +%nproc=24 +%mem=100GB +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,2 +C +H,1,CH +H,1,CH,2,120. +H,1,CH,2,120.,3,180.,0 + +CH=1.08130823 diff --git a/G09/Large_core/Molecules/v5z/CH3.xyz b/G09/Large_core/Molecules/v5z/CH3.xyz new file mode 100644 index 0000000..0ba6f79 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/CH3.xyz @@ -0,0 +1,7 @@ +0,2 +C +H,1,CH +H,1,CH,2,120. +H,1,CH,2,120.,3,180.,0 + +CH=1.08130823 diff --git a/G09/Large_core/Molecules/v5z/CH3Cl.inp b/G09/Large_core/Molecules/v5z/CH3Cl.inp new file mode 100644 index 0000000..dc33190 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/CH3Cl.inp @@ -0,0 +1,16 @@ +%nproc=24 +%mem=100GB +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,1 +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 + +CCl=1.79885648 +CH=1.08881113 +HCCl=108.3077969 diff --git a/G09/Large_core/Molecules/v5z/CH3Cl.xyz b/G09/Large_core/Molecules/v5z/CH3Cl.xyz new file mode 100644 index 0000000..388aac6 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/CH3Cl.xyz @@ -0,0 +1,10 @@ +0,1 +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 + +CCl=1.79885648 +CH=1.08881113 +HCCl=108.3077969 diff --git a/G09/Large_core/Molecules/v5z/CH3SH.inp b/G09/Large_core/Molecules/v5z/CH3SH.inp new file mode 100644 index 0000000..0cd0cf0 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/CH3SH.inp @@ -0,0 +1,23 @@ +%nproc=24 +%mem=100GB +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,1 +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 + +CS=1.82939003 +SH=1.34584251 +CHA=1.09139903 +CHB=1.09069821 +CSH=97.1035912 +HACS=106.02325623 +XCS=129.48465195 +HALF=55.21415843 diff --git a/G09/Large_core/Molecules/v5z/CH3SH.xyz b/G09/Large_core/Molecules/v5z/CH3SH.xyz new file mode 100644 index 0000000..65caa4b --- /dev/null +++ b/G09/Large_core/Molecules/v5z/CH3SH.xyz @@ -0,0 +1,17 @@ +0,1 +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 + +CS=1.82939003 +SH=1.34584251 +CHA=1.09139903 +CHB=1.09069821 +CSH=97.1035912 +HACS=106.02325623 +XCS=129.48465195 +HALF=55.21415843 diff --git a/G09/Large_core/Molecules/v5z/CH4.inp b/G09/Large_core/Molecules/v5z/CH4.inp new file mode 100644 index 0000000..5452654 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/CH4.inp @@ -0,0 +1,14 @@ +%nproc=24 +%mem=100GB +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,1 +C +H,1,RCH +H,1,RCH,2,109.47122063 +H,1,RCH,2,109.47122063,3,109.47122063,1 +H,1,RCH,2,109.47122063,3,109.47122063,-1 + +RCH=1.09185419 diff --git a/G09/Large_core/Molecules/v5z/CH4.xyz b/G09/Large_core/Molecules/v5z/CH4.xyz new file mode 100644 index 0000000..3895f06 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/CH4.xyz @@ -0,0 +1,8 @@ +0,1 +C +H,1,RCH +H,1,RCH,2,109.47122063 +H,1,RCH,2,109.47122063,3,109.47122063,1 +H,1,RCH,2,109.47122063,3,109.47122063,-1 + +RCH=1.09185419 diff --git a/G09/Large_core/Molecules/v5z/CH4O.inp b/G09/Large_core/Molecules/v5z/CH4O.inp new file mode 100644 index 0000000..d760f28 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/CH4O.inp @@ -0,0 +1,23 @@ +%nproc=24 +%mem=100GB +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,1 +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 + +AB=1.41526798 +AH1=1.10037418 +AH3=1.09348232 +BH9=0.96129158 +H1AH2=54.13726394 +BAH12=131.31510075 +H3AB=106.94071399 +H9BA=107.8511363 diff --git a/G09/Large_core/Molecules/v5z/CH4O.xyz b/G09/Large_core/Molecules/v5z/CH4O.xyz new file mode 100644 index 0000000..f43b194 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/CH4O.xyz @@ -0,0 +1,17 @@ +0,1 +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 + +AB=1.41526798 +AH1=1.10037418 +AH3=1.09348232 +BH9=0.96129158 +H1AH2=54.13726394 +BAH12=131.31510075 +H3AB=106.94071399 +H9BA=107.8511363 diff --git a/G09/Large_core/Molecules/v5z/CN.inp b/G09/Large_core/Molecules/v5z/CN.inp new file mode 100644 index 0000000..56e5e22 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/CN.inp @@ -0,0 +1,11 @@ +%nproc=24 +%mem=100GB +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,2 +C +N,1,R + +R=1.16945125 diff --git a/G09/Large_core/Molecules/v5z/CN.xyz b/G09/Large_core/Molecules/v5z/CN.xyz new file mode 100644 index 0000000..c968479 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/CN.xyz @@ -0,0 +1,5 @@ +0,2 +C +N,1,R + +R=1.16945125 diff --git a/G09/Large_core/Molecules/v5z/CO.inp b/G09/Large_core/Molecules/v5z/CO.inp new file mode 100644 index 0000000..041be86 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/CO.inp @@ -0,0 +1,11 @@ +%nproc=24 +%mem=100GB +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,1 +O +C,1,RCO + +RCO=1.1309114 diff --git a/G09/Large_core/Molecules/v5z/CO.xyz b/G09/Large_core/Molecules/v5z/CO.xyz new file mode 100644 index 0000000..9ad27e9 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/CO.xyz @@ -0,0 +1,5 @@ +0,1 +O +C,1,RCO + +RCO=1.1309114 diff --git a/G09/Large_core/Molecules/v5z/CO2.inp b/G09/Large_core/Molecules/v5z/CO2.inp new file mode 100644 index 0000000..aa77bfe --- /dev/null +++ b/G09/Large_core/Molecules/v5z/CO2.inp @@ -0,0 +1,13 @@ +%nproc=24 +%mem=100GB +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,1 +C +O,1,R +X,1,1.,2,90. +O,1,R,3,90.,2,180.,0 + +R=1.16287946 diff --git a/G09/Large_core/Molecules/v5z/CO2.xyz b/G09/Large_core/Molecules/v5z/CO2.xyz new file mode 100644 index 0000000..d4fe15f --- /dev/null +++ b/G09/Large_core/Molecules/v5z/CO2.xyz @@ -0,0 +1,7 @@ +0,1 +C +O,1,R +X,1,1.,2,90. +O,1,R,3,90.,2,180.,0 + +R=1.16287946 diff --git a/G09/Large_core/Molecules/v5z/CS.inp b/G09/Large_core/Molecules/v5z/CS.inp new file mode 100644 index 0000000..3c749dc --- /dev/null +++ b/G09/Large_core/Molecules/v5z/CS.inp @@ -0,0 +1,11 @@ +%nproc=24 +%mem=100GB +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,1 +C +S,1,CS + +CS=1.54093216 diff --git a/G09/Large_core/Molecules/v5z/CS.xyz b/G09/Large_core/Molecules/v5z/CS.xyz new file mode 100644 index 0000000..f7bc3f2 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/CS.xyz @@ -0,0 +1,5 @@ +0,1 +C +S,1,CS + +CS=1.54093216 diff --git a/G09/Large_core/Molecules/v5z/Cl2.inp b/G09/Large_core/Molecules/v5z/Cl2.inp new file mode 100644 index 0000000..b42e999 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/Cl2.inp @@ -0,0 +1,11 @@ +%nproc=24 +%mem=100GB +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,1 +Cl +Cl,1,R + +R=2.01648224 diff --git a/G09/Large_core/Molecules/v5z/Cl2.xyz b/G09/Large_core/Molecules/v5z/Cl2.xyz new file mode 100644 index 0000000..85261f1 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/Cl2.xyz @@ -0,0 +1,5 @@ +0,1 +Cl +Cl,1,R + +R=2.01648224 diff --git a/G09/Large_core/Molecules/v5z/ClF.inp b/G09/Large_core/Molecules/v5z/ClF.inp new file mode 100644 index 0000000..5407e44 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/ClF.inp @@ -0,0 +1,11 @@ +%nproc=24 +%mem=100GB +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,1 +F +Cl,1,R1 + +R1=1.64275079 diff --git a/G09/Large_core/Molecules/v5z/ClF.xyz b/G09/Large_core/Molecules/v5z/ClF.xyz new file mode 100644 index 0000000..c6102ea --- /dev/null +++ b/G09/Large_core/Molecules/v5z/ClF.xyz @@ -0,0 +1,5 @@ +0,1 +F +Cl,1,R1 + +R1=1.64275079 diff --git a/G09/Large_core/Molecules/v5z/ClO.inp b/G09/Large_core/Molecules/v5z/ClO.inp new file mode 100644 index 0000000..5611e69 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/ClO.inp @@ -0,0 +1,11 @@ +%nproc=24 +%mem=100GB +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,2 +Cl +O,1,R + +R=1.59262773 diff --git a/G09/Large_core/Molecules/v5z/ClO.xyz b/G09/Large_core/Molecules/v5z/ClO.xyz new file mode 100644 index 0000000..880a367 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/ClO.xyz @@ -0,0 +1,5 @@ +0,2 +Cl +O,1,R + +R=1.59262773 diff --git a/G09/Large_core/Molecules/v5z/F2.inp b/G09/Large_core/Molecules/v5z/F2.inp new file mode 100644 index 0000000..831d5a3 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/F2.inp @@ -0,0 +1,11 @@ +%nproc=24 +%mem=100GB +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,1 +F +F,1,FF + +FF=1.38792514 diff --git a/G09/Large_core/Molecules/v5z/F2.xyz b/G09/Large_core/Molecules/v5z/F2.xyz new file mode 100644 index 0000000..987043f --- /dev/null +++ b/G09/Large_core/Molecules/v5z/F2.xyz @@ -0,0 +1,5 @@ +0,1 +F +F,1,FF + +FF=1.38792514 diff --git a/G09/Large_core/Molecules/v5z/H2CO.inp b/G09/Large_core/Molecules/v5z/H2CO.inp new file mode 100644 index 0000000..0bc55f9 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/H2CO.inp @@ -0,0 +1,15 @@ +%nproc=24 +%mem=100GB +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,1 +O +C,1,RCO +H,2,RH,1,THETA +H,2,RH,1,THETA,3,180.,0 + +RCO=1.19995954 +THETA=122.47953272 +RH=1.1108676 diff --git a/G09/Large_core/Molecules/v5z/H2CO.xyz b/G09/Large_core/Molecules/v5z/H2CO.xyz new file mode 100644 index 0000000..4317c1b --- /dev/null +++ b/G09/Large_core/Molecules/v5z/H2CO.xyz @@ -0,0 +1,9 @@ +0,1 +O +C,1,RCO +H,2,RH,1,THETA +H,2,RH,1,THETA,3,180.,0 + +RCO=1.19995954 +THETA=122.47953272 +RH=1.1108676 diff --git a/G09/Large_core/Molecules/v5z/H2O.inp b/G09/Large_core/Molecules/v5z/H2O.inp new file mode 100644 index 0000000..2d15246 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/H2O.inp @@ -0,0 +1,13 @@ +%nproc=24 +%mem=100GB +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,1 +O +H,1,OH +H,1,OH,2,HOH + +OH=0.96210248 +HOH=103.71685008 diff --git a/G09/Large_core/Molecules/v5z/H2O.xyz b/G09/Large_core/Molecules/v5z/H2O.xyz new file mode 100644 index 0000000..acb9d7a --- /dev/null +++ b/G09/Large_core/Molecules/v5z/H2O.xyz @@ -0,0 +1,7 @@ +0,1 +O +H,1,OH +H,1,OH,2,HOH + +OH=0.96210248 +HOH=103.71685008 diff --git a/G09/Large_core/Molecules/v5z/H2O2.inp b/G09/Large_core/Molecules/v5z/H2O2.inp new file mode 100644 index 0000000..ce91108 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/H2O2.inp @@ -0,0 +1,16 @@ +%nproc=24 +%mem=100GB +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,1 +O +O,1,AA +H,1,AH4,2,H4AA +H,2,AH4,1,H4AA,3,H4AAH8,0 + +AA=1.44582784 +AH4=0.9672488 +H4AA=100.44937014 +H4AAH8=112.33679746 diff --git a/G09/Large_core/Molecules/v5z/H2O2.xyz b/G09/Large_core/Molecules/v5z/H2O2.xyz new file mode 100644 index 0000000..a8cdcc4 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/H2O2.xyz @@ -0,0 +1,10 @@ +0,1 +O +O,1,AA +H,1,AH4,2,H4AA +H,2,AH4,1,H4AA,3,H4AAH8,0 + +AA=1.44582784 +AH4=0.9672488 +H4AA=100.44937014 +H4AAH8=112.33679746 diff --git a/G09/Large_core/Molecules/v5z/H2S.inp b/G09/Large_core/Molecules/v5z/H2S.inp new file mode 100644 index 0000000..230d859 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/H2S.inp @@ -0,0 +1,14 @@ +%nproc=24 +%mem=100GB +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,1 +S +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.34531822 +A=46.20925632 diff --git a/G09/Large_core/Molecules/v5z/H2S.xyz b/G09/Large_core/Molecules/v5z/H2S.xyz new file mode 100644 index 0000000..efbb13f --- /dev/null +++ b/G09/Large_core/Molecules/v5z/H2S.xyz @@ -0,0 +1,8 @@ +0,1 +S +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.34531822 +A=46.20925632 diff --git a/G09/Large_core/Molecules/v5z/H3COH.inp b/G09/Large_core/Molecules/v5z/H3COH.inp new file mode 100644 index 0000000..d760f28 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/H3COH.inp @@ -0,0 +1,23 @@ +%nproc=24 +%mem=100GB +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,1 +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 + +AB=1.41526798 +AH1=1.10037418 +AH3=1.09348232 +BH9=0.96129158 +H1AH2=54.13726394 +BAH12=131.31510075 +H3AB=106.94071399 +H9BA=107.8511363 diff --git a/G09/Large_core/Molecules/v5z/H3COH.xyz b/G09/Large_core/Molecules/v5z/H3COH.xyz new file mode 100644 index 0000000..f43b194 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/H3COH.xyz @@ -0,0 +1,17 @@ +0,1 +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 + +AB=1.41526798 +AH1=1.10037418 +AH3=1.09348232 +BH9=0.96129158 +H1AH2=54.13726394 +BAH12=131.31510075 +H3AB=106.94071399 +H9BA=107.8511363 diff --git a/G09/Large_core/Molecules/v5z/H3CSH.inp b/G09/Large_core/Molecules/v5z/H3CSH.inp new file mode 100644 index 0000000..0cd0cf0 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/H3CSH.inp @@ -0,0 +1,23 @@ +%nproc=24 +%mem=100GB +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,1 +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 + +CS=1.82939003 +SH=1.34584251 +CHA=1.09139903 +CHB=1.09069821 +CSH=97.1035912 +HACS=106.02325623 +XCS=129.48465195 +HALF=55.21415843 diff --git a/G09/Large_core/Molecules/v5z/H3CSH.xyz b/G09/Large_core/Molecules/v5z/H3CSH.xyz new file mode 100644 index 0000000..65caa4b --- /dev/null +++ b/G09/Large_core/Molecules/v5z/H3CSH.xyz @@ -0,0 +1,17 @@ +0,1 +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 + +CS=1.82939003 +SH=1.34584251 +CHA=1.09139903 +CHB=1.09069821 +CSH=97.1035912 +HACS=106.02325623 +XCS=129.48465195 +HALF=55.21415843 diff --git a/G09/Large_core/Molecules/v5z/HCN.inp b/G09/Large_core/Molecules/v5z/HCN.inp new file mode 100644 index 0000000..ad7bf33 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/HCN.inp @@ -0,0 +1,14 @@ +%nproc=24 +%mem=100GB +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,1 +C +N,1,AB +X,1,1.,2,90. +H,1,AH,3,90.,2,180.,0 + +AB=1.15174191 +AH=1.06658792 diff --git a/G09/Large_core/Molecules/v5z/HCN.xyz b/G09/Large_core/Molecules/v5z/HCN.xyz new file mode 100644 index 0000000..8517cd0 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/HCN.xyz @@ -0,0 +1,8 @@ +0,1 +C +N,1,AB +X,1,1.,2,90. +H,1,AH,3,90.,2,180.,0 + +AB=1.15174191 +AH=1.06658792 diff --git a/G09/Large_core/Molecules/v5z/HCO.inp b/G09/Large_core/Molecules/v5z/HCO.inp new file mode 100644 index 0000000..af2198a --- /dev/null +++ b/G09/Large_core/Molecules/v5z/HCO.inp @@ -0,0 +1,14 @@ +%nproc=24 +%mem=100GB +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,2 +C +O,1,CO +H,1,CH,2,HCO + +CO=1.17621067 +CH=1.12859543 +HCO=124.03532275 diff --git a/G09/Large_core/Molecules/v5z/HCO.xyz b/G09/Large_core/Molecules/v5z/HCO.xyz new file mode 100644 index 0000000..d2b7124 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/HCO.xyz @@ -0,0 +1,8 @@ +0,2 +C +O,1,CO +H,1,CH,2,HCO + +CO=1.17621067 +CH=1.12859543 +HCO=124.03532275 diff --git a/G09/Large_core/Molecules/v5z/HCl.inp b/G09/Large_core/Molecules/v5z/HCl.inp new file mode 100644 index 0000000..3b3a1d2 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/HCl.inp @@ -0,0 +1,11 @@ +%nproc=24 +%mem=100GB +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,1 +Cl +H,1,R + +R=1.28367324 diff --git a/G09/Large_core/Molecules/v5z/HCl.xyz b/G09/Large_core/Molecules/v5z/HCl.xyz new file mode 100644 index 0000000..3fd1528 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/HCl.xyz @@ -0,0 +1,5 @@ +0,1 +Cl +H,1,R + +R=1.28367324 diff --git a/G09/Large_core/Molecules/v5z/HF.inp b/G09/Large_core/Molecules/v5z/HF.inp new file mode 100644 index 0000000..9ec28f6 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/HF.inp @@ -0,0 +1,11 @@ +%nproc=24 +%mem=100GB +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,1 +F +H,1,R + +R=0.91945793 diff --git a/G09/Large_core/Molecules/v5z/HF.xyz b/G09/Large_core/Molecules/v5z/HF.xyz new file mode 100644 index 0000000..9881cf2 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/HF.xyz @@ -0,0 +1,5 @@ +0,1 +F +H,1,R + +R=0.91945793 diff --git a/G09/Large_core/Molecules/v5z/HOCl.inp b/G09/Large_core/Molecules/v5z/HOCl.inp new file mode 100644 index 0000000..16775fe --- /dev/null +++ b/G09/Large_core/Molecules/v5z/HOCl.inp @@ -0,0 +1,14 @@ +%nproc=24 +%mem=100GB +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,1 +O +H,1,OH +Cl,1,OCl,2,HOCl + +OH=0.96804646 +OCl=1.7074574 +HOCl=102.46612245 diff --git a/G09/Large_core/Molecules/v5z/HOCl.xyz b/G09/Large_core/Molecules/v5z/HOCl.xyz new file mode 100644 index 0000000..f5571d8 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/HOCl.xyz @@ -0,0 +1,8 @@ +0,1 +O +H,1,OH +Cl,1,OCl,2,HOCl + +OH=0.96804646 +OCl=1.7074574 +HOCl=102.46612245 diff --git a/G09/Large_core/Molecules/v5z/Li2.inp b/G09/Large_core/Molecules/v5z/Li2.inp new file mode 100644 index 0000000..de8038e --- /dev/null +++ b/G09/Large_core/Molecules/v5z/Li2.inp @@ -0,0 +1,11 @@ +%nproc=24 +%mem=100GB +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,1 +Li +Li,1,R + +R=2.72127987 diff --git a/G09/Large_core/Molecules/v5z/Li2.xyz b/G09/Large_core/Molecules/v5z/Li2.xyz new file mode 100644 index 0000000..b5c5ead --- /dev/null +++ b/G09/Large_core/Molecules/v5z/Li2.xyz @@ -0,0 +1,5 @@ +0,1 +Li +Li,1,R + +R=2.72127987 diff --git a/G09/Large_core/Molecules/v5z/LiF.inp b/G09/Large_core/Molecules/v5z/LiF.inp new file mode 100644 index 0000000..097bd8d --- /dev/null +++ b/G09/Large_core/Molecules/v5z/LiF.inp @@ -0,0 +1,11 @@ +%nproc=24 +%mem=100GB +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,1 +Li +F,1,LiF + +LiF=1.56359565 diff --git a/G09/Large_core/Molecules/v5z/LiF.xyz b/G09/Large_core/Molecules/v5z/LiF.xyz new file mode 100644 index 0000000..e63c816 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/LiF.xyz @@ -0,0 +1,5 @@ +0,1 +Li +F,1,LiF + +LiF=1.56359565 diff --git a/G09/Large_core/Molecules/v5z/LiH.inp b/G09/Large_core/Molecules/v5z/LiH.inp new file mode 100644 index 0000000..241e6ef --- /dev/null +++ b/G09/Large_core/Molecules/v5z/LiH.inp @@ -0,0 +1,11 @@ +%nproc=24 +%mem=100GB +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,1 +Li +H,1,R + +R=1.61452972 diff --git a/G09/Large_core/Molecules/v5z/LiH.xyz b/G09/Large_core/Molecules/v5z/LiH.xyz new file mode 100644 index 0000000..34243f8 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/LiH.xyz @@ -0,0 +1,5 @@ +0,1 +Li +H,1,R + +R=1.61452972 diff --git a/G09/Large_core/Molecules/v5z/N2.inp b/G09/Large_core/Molecules/v5z/N2.inp new file mode 100644 index 0000000..39a05ac --- /dev/null +++ b/G09/Large_core/Molecules/v5z/N2.inp @@ -0,0 +1,11 @@ +%nproc=24 +%mem=100GB +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,1 +N +N,1,NN + +NN=1.0987918 diff --git a/G09/Large_core/Molecules/v5z/N2.xyz b/G09/Large_core/Molecules/v5z/N2.xyz new file mode 100644 index 0000000..f51758e --- /dev/null +++ b/G09/Large_core/Molecules/v5z/N2.xyz @@ -0,0 +1,5 @@ +0,1 +N +N,1,NN + +NN=1.0987918 diff --git a/G09/Large_core/Molecules/v5z/N2H4.inp b/G09/Large_core/Molecules/v5z/N2H4.inp new file mode 100644 index 0000000..d11ea22 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/N2H4.inp @@ -0,0 +1,21 @@ +%nproc=24 +%mem=100GB +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,1 +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 + +AA=1.43687706 +AH4=1.01893091 +AH5=1.01495037 +H4AA=111.61361711 +H5AA=106.79854321 +H4AH5=106.64730213 +H4AAH7=27.6651151 diff --git a/G09/Large_core/Molecules/v5z/N2H4.xyz b/G09/Large_core/Molecules/v5z/N2H4.xyz new file mode 100644 index 0000000..598292d --- /dev/null +++ b/G09/Large_core/Molecules/v5z/N2H4.xyz @@ -0,0 +1,15 @@ +0,1 +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 + +AA=1.43687706 +AH4=1.01893091 +AH5=1.01495037 +H4AA=111.61361711 +H5AA=106.79854321 +H4AH5=106.64730213 +H4AAH7=27.6651151 diff --git a/G09/Large_core/Molecules/v5z/NH.inp b/G09/Large_core/Molecules/v5z/NH.inp new file mode 100644 index 0000000..72159a2 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/NH.inp @@ -0,0 +1,11 @@ +%nproc=24 +%mem=100GB +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,3 +N +H,1,RNH + +RNH=1.0447328 diff --git a/G09/Large_core/Molecules/v5z/NH.xyz b/G09/Large_core/Molecules/v5z/NH.xyz new file mode 100644 index 0000000..d2f8a7c --- /dev/null +++ b/G09/Large_core/Molecules/v5z/NH.xyz @@ -0,0 +1,5 @@ +0,3 +N +H,1,RNH + +RNH=1.0447328 diff --git a/G09/Large_core/Molecules/v5z/NH2.inp b/G09/Large_core/Molecules/v5z/NH2.inp new file mode 100644 index 0000000..6db8fc0 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/NH2.inp @@ -0,0 +1,13 @@ +%nproc=24 +%mem=100GB +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,2 +N +H,1,RBH +H,1,RBH,2,HBH + +RBH=1.03128471 +HBH=101.91770685 diff --git a/G09/Large_core/Molecules/v5z/NH2.xyz b/G09/Large_core/Molecules/v5z/NH2.xyz new file mode 100644 index 0000000..58da34c --- /dev/null +++ b/G09/Large_core/Molecules/v5z/NH2.xyz @@ -0,0 +1,7 @@ +0,2 +N +H,1,RBH +H,1,RBH,2,HBH + +RBH=1.03128471 +HBH=101.91770685 diff --git a/G09/Large_core/Molecules/v5z/NH3.inp b/G09/Large_core/Molecules/v5z/NH3.inp new file mode 100644 index 0000000..aa10bbe --- /dev/null +++ b/G09/Large_core/Molecules/v5z/NH3.inp @@ -0,0 +1,15 @@ +%nproc=24 +%mem=100GB +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,1 +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 + +RNH=1.01719433 +XNH=113.26166981 diff --git a/G09/Large_core/Molecules/v5z/NH3.xyz b/G09/Large_core/Molecules/v5z/NH3.xyz new file mode 100644 index 0000000..783f042 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/NH3.xyz @@ -0,0 +1,9 @@ +0,1 +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 + +RNH=1.01719433 +XNH=113.26166981 diff --git a/G09/Large_core/Molecules/v5z/NO.inp b/G09/Large_core/Molecules/v5z/NO.inp new file mode 100644 index 0000000..9f5e076 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/NO.inp @@ -0,0 +1,11 @@ +%nproc=24 +%mem=100GB +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,2 +N +O,1,r + +r=1.15122729 diff --git a/G09/Large_core/Molecules/v5z/NO.xyz b/G09/Large_core/Molecules/v5z/NO.xyz new file mode 100644 index 0000000..1f86f39 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/NO.xyz @@ -0,0 +1,5 @@ +0,2 +N +O,1,r + +r=1.15122729 diff --git a/G09/Large_core/Molecules/v5z/Na2.inp b/G09/Large_core/Molecules/v5z/Na2.inp new file mode 100644 index 0000000..4652950 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/Na2.inp @@ -0,0 +1,11 @@ +%nproc=24 +%mem=100GB +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,1 +Na +Na,1,R + +R=3.0149584 diff --git a/G09/Large_core/Molecules/v5z/Na2.xyz b/G09/Large_core/Molecules/v5z/Na2.xyz new file mode 100644 index 0000000..ff75052 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/Na2.xyz @@ -0,0 +1,5 @@ +0,1 +Na +Na,1,R + +R=3.0149584 diff --git a/G09/Large_core/Molecules/v5z/NaCl.inp b/G09/Large_core/Molecules/v5z/NaCl.inp new file mode 100644 index 0000000..8a2413f --- /dev/null +++ b/G09/Large_core/Molecules/v5z/NaCl.inp @@ -0,0 +1,11 @@ +%nproc=24 +%mem=100GB +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,1 +Na +Cl,1,NaCl + +NaCl=2.3607642 diff --git a/G09/Large_core/Molecules/v5z/NaCl.xyz b/G09/Large_core/Molecules/v5z/NaCl.xyz new file mode 100644 index 0000000..e2798f9 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/NaCl.xyz @@ -0,0 +1,5 @@ +0,1 +Na +Cl,1,NaCl + +NaCl=2.3607642 diff --git a/G09/Large_core/Molecules/v5z/O2.inp b/G09/Large_core/Molecules/v5z/O2.inp new file mode 100644 index 0000000..2f911d7 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/O2.inp @@ -0,0 +1,11 @@ +%nproc=24 +%mem=100GB +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,3 +O +O,1,r + +r=1.20639068 diff --git a/G09/Large_core/Molecules/v5z/O2.xyz b/G09/Large_core/Molecules/v5z/O2.xyz new file mode 100644 index 0000000..bb98a4e --- /dev/null +++ b/G09/Large_core/Molecules/v5z/O2.xyz @@ -0,0 +1,5 @@ +0,3 +O +O,1,r + +r=1.20639068 diff --git a/G09/Large_core/Molecules/v5z/OH.inp b/G09/Large_core/Molecules/v5z/OH.inp new file mode 100644 index 0000000..5bf972e --- /dev/null +++ b/G09/Large_core/Molecules/v5z/OH.inp @@ -0,0 +1,11 @@ +%nproc=24 +%mem=100GB +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,2 +O +H,1,ROH + +ROH=0.97613331 diff --git a/G09/Large_core/Molecules/v5z/OH.xyz b/G09/Large_core/Molecules/v5z/OH.xyz new file mode 100644 index 0000000..76ec52a --- /dev/null +++ b/G09/Large_core/Molecules/v5z/OH.xyz @@ -0,0 +1,5 @@ +0,2 +O +H,1,ROH + +ROH=0.97613331 diff --git a/G09/Large_core/Molecules/v5z/P2.inp b/G09/Large_core/Molecules/v5z/P2.inp new file mode 100644 index 0000000..8250aec --- /dev/null +++ b/G09/Large_core/Molecules/v5z/P2.inp @@ -0,0 +1,11 @@ +%nproc=24 +%mem=100GB +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,1 +P +P,1,PP + +PP=1.8953162 diff --git a/G09/Large_core/Molecules/v5z/P2.xyz b/G09/Large_core/Molecules/v5z/P2.xyz new file mode 100644 index 0000000..c26204e --- /dev/null +++ b/G09/Large_core/Molecules/v5z/P2.xyz @@ -0,0 +1,5 @@ +0,1 +P +P,1,PP + +PP=1.8953162 diff --git a/G09/Large_core/Molecules/v5z/PH2.inp b/G09/Large_core/Molecules/v5z/PH2.inp new file mode 100644 index 0000000..78c87bb --- /dev/null +++ b/G09/Large_core/Molecules/v5z/PH2.inp @@ -0,0 +1,14 @@ +%nproc=24 +%mem=100GB +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,2 +P +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.42692167 +A=45.79311753 diff --git a/G09/Large_core/Molecules/v5z/PH2.xyz b/G09/Large_core/Molecules/v5z/PH2.xyz new file mode 100644 index 0000000..0275b1f --- /dev/null +++ b/G09/Large_core/Molecules/v5z/PH2.xyz @@ -0,0 +1,8 @@ +0,2 +P +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.42692167 +A=45.79311753 diff --git a/G09/Large_core/Molecules/v5z/PH3.inp b/G09/Large_core/Molecules/v5z/PH3.inp new file mode 100644 index 0000000..a51d853 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/PH3.inp @@ -0,0 +1,15 @@ +%nproc=24 +%mem=100GB +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,1 +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 + +R=1.42205572 +BETA=122.9486097 diff --git a/G09/Large_core/Molecules/v5z/PH3.xyz b/G09/Large_core/Molecules/v5z/PH3.xyz new file mode 100644 index 0000000..20b547a --- /dev/null +++ b/G09/Large_core/Molecules/v5z/PH3.xyz @@ -0,0 +1,9 @@ +0,1 +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 + +R=1.42205572 +BETA=122.9486097 diff --git a/G09/Large_core/Molecules/v5z/S2.inp b/G09/Large_core/Molecules/v5z/S2.inp new file mode 100644 index 0000000..6e4f740 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/S2.inp @@ -0,0 +1,11 @@ +%nproc=24 +%mem=100GB +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,3 +S +S,1,R + +R=1.91215538 diff --git a/G09/Large_core/Molecules/v5z/S2.xyz b/G09/Large_core/Molecules/v5z/S2.xyz new file mode 100644 index 0000000..308489a --- /dev/null +++ b/G09/Large_core/Molecules/v5z/S2.xyz @@ -0,0 +1,5 @@ +0,3 +S +S,1,R + +R=1.91215538 diff --git a/G09/Large_core/Molecules/v5z/SO.inp b/G09/Large_core/Molecules/v5z/SO.inp new file mode 100644 index 0000000..0ba26ef --- /dev/null +++ b/G09/Large_core/Molecules/v5z/SO.inp @@ -0,0 +1,11 @@ +%nproc=24 +%mem=100GB +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,3 +O +S,1,OS + +OS=1.49681906 diff --git a/G09/Large_core/Molecules/v5z/SO.xyz b/G09/Large_core/Molecules/v5z/SO.xyz new file mode 100644 index 0000000..a33a9f8 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/SO.xyz @@ -0,0 +1,5 @@ +0,3 +O +S,1,OS + +OS=1.49681906 diff --git a/G09/Large_core/Molecules/v5z/SO2.inp b/G09/Large_core/Molecules/v5z/SO2.inp new file mode 100644 index 0000000..ca34f70 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/SO2.inp @@ -0,0 +1,13 @@ +%nproc=24 +%mem=100GB +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,1 +S +O,1,SO +O,1,SO,2,OSO + +SO=1.44255426 +OSO=119.22404594 diff --git a/G09/Large_core/Molecules/v5z/SO2.xyz b/G09/Large_core/Molecules/v5z/SO2.xyz new file mode 100644 index 0000000..871d47f --- /dev/null +++ b/G09/Large_core/Molecules/v5z/SO2.xyz @@ -0,0 +1,7 @@ +0,1 +S +O,1,SO +O,1,SO,2,OSO + +SO=1.44255426 +OSO=119.22404594 diff --git a/G09/Large_core/Molecules/v5z/Si2.inp b/G09/Large_core/Molecules/v5z/Si2.inp new file mode 100644 index 0000000..28239a2 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/Si2.inp @@ -0,0 +1,11 @@ +%nproc=24 +%mem=100GB +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,3 +Si +Si,1,R + +R=2.27042797 diff --git a/G09/Large_core/Molecules/v5z/Si2.xyz b/G09/Large_core/Molecules/v5z/Si2.xyz new file mode 100644 index 0000000..dda436d --- /dev/null +++ b/G09/Large_core/Molecules/v5z/Si2.xyz @@ -0,0 +1,5 @@ +0,3 +Si +Si,1,R + +R=2.27042797 diff --git a/G09/Large_core/Molecules/v5z/Si2H6.inp b/G09/Large_core/Molecules/v5z/Si2H6.inp new file mode 100644 index 0000000..aa84058 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/Si2H6.inp @@ -0,0 +1,19 @@ +%nproc=24 +%mem=100GB +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,1 +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 + +SICC=110.49912192 +SIH=1.48548901 +R=2.35421744 diff --git a/G09/Large_core/Molecules/v5z/Si2H6.xyz b/G09/Large_core/Molecules/v5z/Si2H6.xyz new file mode 100644 index 0000000..274aac7 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/Si2H6.xyz @@ -0,0 +1,13 @@ +0,1 +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 + +SICC=110.49912192 +SIH=1.48548901 +R=2.35421744 diff --git a/G09/Large_core/Molecules/v5z/SiH2_1A1.inp b/G09/Large_core/Molecules/v5z/SiH2_1A1.inp new file mode 100644 index 0000000..1e2d3a4 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/SiH2_1A1.inp @@ -0,0 +1,14 @@ +%nproc=24 +%mem=100GB +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,1 +Si +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.52561661 +A=45.67372696 diff --git a/G09/Large_core/Molecules/v5z/SiH2_1A1.xyz b/G09/Large_core/Molecules/v5z/SiH2_1A1.xyz new file mode 100644 index 0000000..28709e2 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/SiH2_1A1.xyz @@ -0,0 +1,8 @@ +0,1 +Si +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.52561661 +A=45.67372696 diff --git a/G09/Large_core/Molecules/v5z/SiH2_3B1.inp b/G09/Large_core/Molecules/v5z/SiH2_3B1.inp new file mode 100644 index 0000000..757d1d1 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/SiH2_3B1.inp @@ -0,0 +1,14 @@ +%nproc=24 +%mem=100GB +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,3 +Si +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.48656291 +A=59.20730743 diff --git a/G09/Large_core/Molecules/v5z/SiH2_3B1.xyz b/G09/Large_core/Molecules/v5z/SiH2_3B1.xyz new file mode 100644 index 0000000..f168c72 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/SiH2_3B1.xyz @@ -0,0 +1,8 @@ +0,3 +Si +X,1,1. +H,1,R,2,A +H,1,R,2,A,3,180.,0 + +R=1.48656291 +A=59.20730743 diff --git a/G09/Large_core/Molecules/v5z/SiH3.inp b/G09/Large_core/Molecules/v5z/SiH3.inp new file mode 100644 index 0000000..76a795e --- /dev/null +++ b/G09/Large_core/Molecules/v5z/SiH3.inp @@ -0,0 +1,15 @@ +%nproc=24 +%mem=100GB +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,2 +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 + +R=1.48480778 +BETA=107.89090342 diff --git a/G09/Large_core/Molecules/v5z/SiH3.xyz b/G09/Large_core/Molecules/v5z/SiH3.xyz new file mode 100644 index 0000000..a723889 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/SiH3.xyz @@ -0,0 +1,9 @@ +0,2 +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 + +R=1.48480778 +BETA=107.89090342 diff --git a/G09/Large_core/Molecules/v5z/SiH4.inp b/G09/Large_core/Molecules/v5z/SiH4.inp new file mode 100644 index 0000000..efd59a6 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/SiH4.inp @@ -0,0 +1,14 @@ +%nproc=24 +%mem=100GB +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,1 +Si +H,1,R +H,1,R,2,109.47122063 +H,1,R,2,109.47122063,3,120.,0 +H,1,R,2,109.47122063,3,-120.,0 + +R=1.48241986 diff --git a/G09/Large_core/Molecules/v5z/SiH4.xyz b/G09/Large_core/Molecules/v5z/SiH4.xyz new file mode 100644 index 0000000..709b96c --- /dev/null +++ b/G09/Large_core/Molecules/v5z/SiH4.xyz @@ -0,0 +1,8 @@ +0,1 +Si +H,1,R +H,1,R,2,109.47122063 +H,1,R,2,109.47122063,3,120.,0 +H,1,R,2,109.47122063,3,-120.,0 + +R=1.48241986 diff --git a/G09/Large_core/Molecules/v5z/SiO.inp b/G09/Large_core/Molecules/v5z/SiO.inp new file mode 100644 index 0000000..030218f --- /dev/null +++ b/G09/Large_core/Molecules/v5z/SiO.inp @@ -0,0 +1,11 @@ +%nproc=24 +%mem=100GB +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + +0,1 +Si +O,1,sio + +sio=1.51282579 diff --git a/G09/Large_core/Molecules/v5z/SiO.xyz b/G09/Large_core/Molecules/v5z/SiO.xyz new file mode 100644 index 0000000..a8d5aab --- /dev/null +++ b/G09/Large_core/Molecules/v5z/SiO.xyz @@ -0,0 +1,5 @@ +0,1 +Si +O,1,sio + +sio=1.51282579 diff --git a/G09/Large_core/Molecules/v5z/ccsdt_fc_v5z.template b/G09/Large_core/Molecules/v5z/ccsdt_fc_v5z.template new file mode 100644 index 0000000..313fee3 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/ccsdt_fc_v5z.template @@ -0,0 +1,6 @@ +%nproc=24 +%mem=100GB +#p ROCCSD(T) cc-pV5Z pop=full gfprint + +G2 + diff --git a/G09/Large_core/Molecules/v5z/create_ezfio.sh b/G09/Large_core/Molecules/v5z/create_ezfio.sh new file mode 100755 index 0000000..4c045b2 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/create_ezfio.sh @@ -0,0 +1,8 @@ +#! /bin/bash + +for OUT in $( ls *.out ); do + MOL=${OUT%.*} + qp_convert_output_to_ezfio -o ${MOL} ${MOL}.out +done + + diff --git a/G09/Large_core/Molecules/v5z/create_input.sh b/G09/Large_core/Molecules/v5z/create_input.sh new file mode 100755 index 0000000..acd5a32 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/create_input.sh @@ -0,0 +1,17 @@ +#! /bin/bash + +if [ $# != 1 ] +then + echo "Please provide template file" +fi + +if [ $# = 1 ] +then + + for XYZ in $( ls *.xyz ); do + MOL=${XYZ%.*} + cat $1 ${MOL}.xyz > ${MOL}.inp + done + +fi + diff --git a/G09/Large_core/Molecules/v5z/run_g09.sh b/G09/Large_core/Molecules/v5z/run_g09.sh new file mode 100755 index 0000000..5935b37 --- /dev/null +++ b/G09/Large_core/Molecules/v5z/run_g09.sh @@ -0,0 +1,10 @@ +#! /bin/bash +#SBATCH -p xeonv3 -c 24 -n 1 -N 1 + +module load g09/d01 + +for INP in $( ls *.inp ); do + MOL=${INP%.*} + g09 ${MOL}.inp ${MOL}.out +done + diff --git a/G09/Large_core/Molecules/v5z/slurm-42440.out b/G09/Large_core/Molecules/v5z/slurm-42440.out new file mode 100644 index 0000000..e69de29 diff --git a/G09/O2/O_v5z.out b/G09/O2/O_v5z.out index fcd11ee..117151b 100644 --- a/G09/O2/O_v5z.out +++ b/G09/O2/O_v5z.out @@ -466,3 +466,107 @@ (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 E(PUHF)= -0.74812230407D+02 E(PMP2)= -0.74982794522D+02 Leave Link 804 at Mon Apr 1 13:29:52 2019, MaxMem= 33554432 cpu: 17.0 + (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) + CIDS: MDV= 33554432. + 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=25232586. + 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= 4186 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)= 0.15135554D-01 + Maximum subspace dimension= 5 + Norm of the A-vectors is 1.4651328D-02 conv= 1.00D-05. + RLE energy= -0.1679532653 + E3= -0.12519406D-01 EROMP3= -0.74995313927D+02 + E4(SDQ)= -0.41212478D-03 ROMP4(SDQ)= -0.74995726052D+02 + VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: + DE(Corr)= -0.16791075 E(Corr)= -74.980141159 + NORM(A)= 0.10153752D+01 + Iteration Nr. 2 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 8.1144964D-02 conv= 1.00D-05. + RLE energy= -0.1699362871 + DE(Corr)= -0.18019522 E(CORR)= -74.992425623 Delta=-1.23D-02 + NORM(A)= 0.10158900D+01 + Iteration Nr. 3 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 7.1797160D-02 conv= 1.00D-05. + RLE energy= -0.1760265941 + DE(Corr)= -0.18060216 E(CORR)= -74.992832572 Delta=-4.07D-04 + NORM(A)= 0.10177492D+01 + Iteration Nr. 4 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 4.1491531D-02 conv= 1.00D-05. + RLE energy= -0.1845555088 + DE(Corr)= -0.18191661 E(CORR)= -74.994147015 Delta=-1.31D-03 + NORM(A)= 0.10210154D+01 + Iteration Nr. 5 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 5.4961870D-03 conv= 1.00D-05. + RLE energy= -0.1847097254 + DE(Corr)= -0.18386894 E(CORR)= -74.996099347 Delta=-1.95D-03 + NORM(A)= 0.10211371D+01 + Iteration Nr. 6 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 5.2272895D-03 conv= 1.00D-05. + RLE energy= -0.1836947483 + DE(Corr)= -0.18391592 E(CORR)= -74.996146326 Delta=-4.70D-05 + NORM(A)= 0.10207266D+01 + Iteration Nr. 7 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 2.2773373D-04 conv= 1.00D-05. + RLE energy= -0.1836978687 + DE(Corr)= -0.18369599 E(CORR)= -74.995926397 Delta= 2.20D-04 + NORM(A)= 0.10207260D+01 + Iteration Nr. 8 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 6.5947853D-05 conv= 1.00D-05. + RLE energy= -0.1836962356 + DE(Corr)= -0.18369636 E(CORR)= -74.995926762 Delta=-3.66D-07 + NORM(A)= 0.10207251D+01 + Iteration Nr. 9 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 1.7706428D-05 conv= 1.00D-05. + RLE energy= -0.1836963986 + DE(Corr)= -0.18369632 E(CORR)= -74.995926723 Delta= 3.89D-08 + NORM(A)= 0.10207253D+01 + Iteration Nr. 10 + ********************** + DD1Dir will call FoFMem 1 times, MxPair= 24 + NAB= 8 NAA= 6 NBB= 1. + Norm of the A-vectors is 3.9514371D-06 conv= 1.00D-05. + RLE energy= -0.1836963498 + DE(Corr)= -0.18369635 E(CORR)= -74.995926759 Delta=-3.50D-08 + NORM(A)= 0.10207253D+01 + CI/CC converged in 10 iterations to DelEn=-3.50D-08 Conv= 1.00D-07 ErrA1= 3.95D-06 Conv= 1.00D-05 + Largest amplitude= 2.89D-02