Entering Gaussian System, Link 0=g09 Input=CH2_1A1.inp Output=CH2_1A1.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-99646.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 99647. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 4-Apr-2019 ****************************************** %nproc=24 Will use up to 24 processors via shared memory. %mem=100GB ----------------------------------------- #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint ----------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Thu Apr 4 18:16:04 2019, MaxMem= 13421772800 cpu: 2.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 CH H 1 CH 2 HCH Variables: CH 1.11793 HCH 99.85526 NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 IAtWgt= 12 1 1 AtmWgt= 12.0000000 1.0078250 1.0078250 NucSpn= 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 Leave Link 101 at Thu Apr 4 18:16:04 2019, MaxMem= 13421772800 cpu: 1.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.117929 3 1 0 1.101432 0.000000 -0.191345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 H 1.117929 0.000000 3 H 1.117929 1.710950 0.000000 Stoichiometry CH2 Framework group C2V[C2(C),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.179918 2 1 0 0.000000 0.855475 -0.539754 3 1 0 0.000000 -0.855475 -0.539754 --------------------------------------------------------------------- Rotational constants (GHZ): 565.4115341 342.5999304 213.3342582 Leave Link 202 at Thu Apr 4 18:16:04 2019, MaxMem= 13421772800 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 2 primitive shells out of 39 were deleted. AO basis set (Overlap normalization): Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.339995817360 0.6665000000D+04 0.6935163173D-03 0.1000000000D+04 0.5341502433D-02 0.2280000000D+03 0.2713667141D-01 0.6471000000D+02 0.1019923853D+00 0.2106000000D+02 0.2755086365D+00 0.7495000000D+01 0.4510864331D+00 0.2797000000D+01 0.2875657448D+00 Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.339995817360 0.6665000000D+04 0.7733547404D-05 0.2280000000D+03 0.2780721367D-03 0.6471000000D+02 -0.2578756542D-02 0.2106000000D+02 -0.8950876838D-02 0.7495000000D+01 -0.1060588547D+00 0.2797000000D+01 -0.1315176856D+00 0.5215000000D+00 0.1099486598D+01 Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.339995817360 0.1596000000D+00 0.1000000000D+01 Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.339995817360 0.4690000000D-01 0.1000000000D+01 Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.339995817360 0.9439000000D+01 0.5697925159D-01 0.2002000000D+01 0.3132072115D+00 0.5456000000D+00 0.7603767417D+00 Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.339995817360 0.1517000000D+00 0.1000000000D+01 Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.339995817360 0.4041000000D-01 0.1000000000D+01 Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.339995817360 0.5500000000D+00 0.1000000000D+01 Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.339995817360 0.1510000000D+00 0.1000000000D+01 Atom H2 Shell 10 S 3 bf 24 - 24 0.000000000000 1.616613727611 -1.019987452081 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H2 Shell 11 S 1 bf 25 - 25 0.000000000000 1.616613727611 -1.019987452081 0.1220000000D+00 0.1000000000D+01 Atom H2 Shell 12 S 1 bf 26 - 26 0.000000000000 1.616613727611 -1.019987452081 0.2974000000D-01 0.1000000000D+01 Atom H2 Shell 13 P 1 bf 27 - 29 0.000000000000 1.616613727611 -1.019987452081 0.7270000000D+00 0.1000000000D+01 Atom H2 Shell 14 P 1 bf 30 - 32 0.000000000000 1.616613727611 -1.019987452081 0.1410000000D+00 0.1000000000D+01 Atom H3 Shell 15 S 3 bf 33 - 33 0.000000000000 -1.616613727611 -1.019987452081 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H3 Shell 16 S 1 bf 34 - 34 0.000000000000 -1.616613727611 -1.019987452081 0.1220000000D+00 0.1000000000D+01 Atom H3 Shell 17 S 1 bf 35 - 35 0.000000000000 -1.616613727611 -1.019987452081 0.2974000000D-01 0.1000000000D+01 Atom H3 Shell 18 P 1 bf 36 - 38 0.000000000000 -1.616613727611 -1.019987452081 0.7270000000D+00 0.1000000000D+01 Atom H3 Shell 19 P 1 bf 39 - 41 0.000000000000 -1.616613727611 -1.019987452081 0.1410000000D+00 0.1000000000D+01 There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 12 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 12 symmetry adapted basis functions of B2 symmetry. 41 basis functions, 65 primitive gaussians, 43 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 5.9895466256 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Thu Apr 4 18:16:05 2019, MaxMem= 13421772800 cpu: 1.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 41 RedAO= T EigKep= 9.72D-04 NBF= 18 4 7 12 NBsUse= 41 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 7 12 Leave Link 302 at Thu Apr 4 18:16:05 2019, MaxMem= 13421772800 cpu: 3.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Apr 4 18:16:05 2019, MaxMem= 13421772800 cpu: 0.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.97D-02 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -38.9108516532575 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Leave Link 401 at Thu Apr 4 18:16:05 2019, MaxMem= 13421772800 cpu: 3.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1236311. IVT= 25563 IEndB= 25563 NGot= 13421772800 MDV= 13421546991 LenX= 13421546991 LenY= 13421544701 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -38.8637982660035 DIIS: error= 2.11D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -38.8637982660035 IErMin= 1 ErrMin= 2.11D-02 ErrMax= 2.11D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-02 BMatP= 2.47D-02 IDIUse=3 WtCom= 7.89D-01 WtEn= 2.11D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.426 Goal= None Shift= 0.000 GapD= 0.426 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=7.63D-03 MaxDP=6.83D-02 OVMax= 6.39D-02 Cycle 2 Pass 1 IDiag 1: E= -38.8827716897564 Delta-E= -0.018973423753 Rises=F Damp=F DIIS: error= 5.27D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -38.8827716897564 IErMin= 2 ErrMin= 5.27D-03 ErrMax= 5.27D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-03 BMatP= 2.47D-02 IDIUse=3 WtCom= 9.47D-01 WtEn= 5.27D-02 Coeff-Com: 0.829D-01 0.917D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.785D-01 0.922D+00 Gap= 0.432 Goal= None Shift= 0.000 RMSDP=9.08D-04 MaxDP=1.63D-02 DE=-1.90D-02 OVMax= 1.62D-02 Cycle 3 Pass 1 IDiag 1: E= -38.8839307623284 Delta-E= -0.001159072572 Rises=F Damp=F DIIS: error= 9.93D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -38.8839307623284 IErMin= 3 ErrMin= 9.93D-04 ErrMax= 9.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-05 BMatP= 1.20D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.93D-03 Coeff-Com: -0.214D-01 0.698D-01 0.952D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.212D-01 0.691D-01 0.952D+00 Gap= 0.425 Goal= None Shift= 0.000 RMSDP=2.02D-04 MaxDP=3.05D-03 DE=-1.16D-03 OVMax= 3.17D-03 Cycle 4 Pass 1 IDiag 1: E= -38.8839824907438 Delta-E= -0.000051728415 Rises=F Damp=F DIIS: error= 2.66D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -38.8839824907438 IErMin= 4 ErrMin= 2.66D-04 ErrMax= 2.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 3.31D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.66D-03 Coeff-Com: 0.641D-02-0.379D-01-0.345D+00 0.138D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.639D-02-0.378D-01-0.344D+00 0.138D+01 Gap= 0.425 Goal= None Shift= 0.000 RMSDP=1.12D-04 MaxDP=1.86D-03 DE=-5.17D-05 OVMax= 1.39D-03 Cycle 5 Pass 1 IDiag 1: E= -38.8839861845893 Delta-E= -0.000003693845 Rises=F Damp=F DIIS: error= 4.98D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -38.8839861845893 IErMin= 5 ErrMin= 4.98D-05 ErrMax= 4.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-08 BMatP= 1.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-02 0.116D-01 0.101D+00-0.521D+00 0.141D+01 Coeff: -0.177D-02 0.116D-01 0.101D+00-0.521D+00 0.141D+01 Gap= 0.425 Goal= None Shift= 0.000 RMSDP=2.14D-05 MaxDP=4.26D-04 DE=-3.69D-06 OVMax= 3.77D-04 Cycle 6 Pass 1 IDiag 1: E= -38.8839863348668 Delta-E= -0.000000150278 Rises=F Damp=F DIIS: error= 3.93D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -38.8839863348668 IErMin= 6 ErrMin= 3.93D-06 ErrMax= 3.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-10 BMatP= 3.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.300D-03-0.204D-02-0.177D-01 0.960D-01-0.334D+00 0.126D+01 Coeff: 0.300D-03-0.204D-02-0.177D-01 0.960D-01-0.334D+00 0.126D+01 Gap= 0.425 Goal= None Shift= 0.000 RMSDP=1.65D-06 MaxDP=1.55D-05 DE=-1.50D-07 OVMax= 4.77D-05 Cycle 7 Pass 1 IDiag 1: E= -38.8839863368821 Delta-E= -0.000000002015 Rises=F Damp=F DIIS: error= 9.89D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -38.8839863368821 IErMin= 7 ErrMin= 9.89D-07 ErrMax= 9.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-11 BMatP= 3.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.623D-04 0.423D-03 0.368D-02-0.206D-01 0.814D-01-0.416D+00 Coeff-Com: 0.135D+01 Coeff: -0.623D-04 0.423D-03 0.368D-02-0.206D-01 0.814D-01-0.416D+00 Coeff: 0.135D+01 Gap= 0.425 Goal= None Shift= 0.000 RMSDP=2.28D-07 MaxDP=2.19D-06 DE=-2.02D-09 OVMax= 8.32D-06 Cycle 8 Pass 1 IDiag 1: E= -38.8839863369532 Delta-E= -0.000000000071 Rises=F Damp=F DIIS: error= 2.20D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -38.8839863369532 IErMin= 8 ErrMin= 2.20D-07 ErrMax= 2.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.11D-13 BMatP= 1.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-05-0.644D-05-0.587D-04 0.468D-03-0.563D-02 0.613D-01 Coeff-Com: -0.420D+00 0.136D+01 Coeff: 0.112D-05-0.644D-05-0.587D-04 0.468D-03-0.563D-02 0.613D-01 Coeff: -0.420D+00 0.136D+01 Gap= 0.425 Goal= None Shift= 0.000 RMSDP=1.05D-07 MaxDP=1.80D-06 DE=-7.12D-11 OVMax= 1.84D-06 Cycle 9 Pass 1 IDiag 1: E= -38.8839863369564 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.38D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -38.8839863369564 IErMin= 9 ErrMin= 3.38D-08 ErrMax= 3.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-14 BMatP= 7.11D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.152D-05-0.110D-04-0.891D-04 0.452D-03-0.359D-03-0.914D-02 Coeff-Com: 0.109D+00-0.471D+00 0.137D+01 Coeff: 0.152D-05-0.110D-04-0.891D-04 0.452D-03-0.359D-03-0.914D-02 Coeff: 0.109D+00-0.471D+00 0.137D+01 Gap= 0.425 Goal= None Shift= 0.000 RMSDP=1.66D-08 MaxDP=1.49D-07 DE=-3.15D-12 OVMax= 1.95D-07 Cycle 10 Pass 1 IDiag 1: E= -38.8839863369565 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.38D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -38.8839863369565 IErMin=10 ErrMin= 5.38D-09 ErrMax= 5.38D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-16 BMatP= 1.67D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.486D-06 0.345D-05 0.288D-04-0.148D-03 0.183D-03 0.204D-02 Coeff-Com: -0.292D-01 0.136D+00-0.502D+00 0.139D+01 Coeff: -0.486D-06 0.345D-05 0.288D-04-0.148D-03 0.183D-03 0.204D-02 Coeff: -0.292D-01 0.136D+00-0.502D+00 0.139D+01 Gap= 0.425 Goal= None Shift= 0.000 RMSDP=1.80D-09 MaxDP=1.86D-08 DE=-1.28D-13 OVMax= 3.38D-08 SCF Done: E(ROHF) = -38.8839863370 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0026 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 3.878493632416D+01 PE=-1.022250634712D+02 EE= 1.856659418444D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Thu Apr 4 18:16:05 2019, MaxMem= 13421772800 cpu: 8.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 2.97D-02 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 1.37D-04 Largest core mixing into a valence orbital is 4.08D-05 Largest valence mixing into a core orbital is 1.37D-04 Largest core mixing into a valence orbital is 4.08D-05 Range of M.O.s used for correlation: 2 41 NBasis= 41 NAE= 4 NBE= 4 NFC= 1 NFV= 0 NROrb= 40 NOA= 3 NOB= 3 NVA= 37 NVB= 37 **** Warning!!: The largest alpha MO coefficient is 0.11979737D+02 **** Warning!!: The largest beta MO coefficient is 0.11979737D+02 Singles contribution to E2= -0.1268972855D-16 Leave Link 801 at Thu Apr 4 18:16:06 2019, MaxMem= 13421772800 cpu: 3.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 3 LenV= 13421573432 LASXX= 23836 LTotXX= 23836 LenRXX= 50275 LTotAB= 26439 MaxLAS= 82920 LenRXY= 0 NonZer= 74111 LenScr= 720896 LnRSAI= 82920 LnScr1= 720896 LExtra= 0 Total= 1574987 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=1 Pass 1: I= 1 to 3. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 3 LenV= 13421573432 LASXX= 23836 LTotXX= 23836 LenRXX= 46180 LTotAB= 22344 MaxLAS= 82920 LenRXY= 0 NonZer= 70016 LenScr= 720896 LnRSAI= 82920 LnScr1= 720896 LExtra= 0 Total= 1570892 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=2 Pass 1: I= 1 to 3. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3460041977D-02 E2= -0.8806738755D-02 alpha-beta T2 = 0.3796920442D-01 E2= -0.9828597240D-01 beta-beta T2 = 0.3460041977D-02 E2= -0.8806738755D-02 ANorm= 0.1022198263D+01 E2 = -0.1158994499D+00 EUMP2 = -0.38999885786862D+02 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.38883986337D+02 E(PMP2)= -0.38999885787D+02 Leave Link 804 at Thu Apr 4 18:16:06 2019, MaxMem= 13421772800 cpu: 3.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 13421772800. Frozen-core window: NFC= 1 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1195296. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. MP4(R+Q)= 0.23505865D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.8846582D-02 conv= 1.00D-05. RLE energy= -0.1136271033 E3= -0.21188075D-01 EROMP3= -0.39021073862D+02 E4(SDQ)= -0.41614476D-02 ROMP4(SDQ)= -0.39025235310D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.11358166 E(Corr)= -38.997567997 NORM(A)= 0.10211943D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 1.6789317D-01 conv= 1.00D-05. RLE energy= -0.1166783479 DE(Corr)= -0.13438585 E(CORR)= -39.018372185 Delta=-2.08D-02 NORM(A)= 0.10224886D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 1.5215202D-01 conv= 1.00D-05. RLE energy= -0.1217383804 DE(Corr)= -0.13517803 E(CORR)= -39.019164368 Delta=-7.92D-04 NORM(A)= 0.10251570D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 1.2408452D-01 conv= 1.00D-05. RLE energy= -0.1512513583 DE(Corr)= -0.13676357 E(CORR)= -39.020749908 Delta=-1.59D-03 NORM(A)= 0.10489757D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 4.5386939D-02 conv= 1.00D-05. RLE energy= -0.1413615496 DE(Corr)= -0.14598360 E(CORR)= -39.029969940 Delta=-9.22D-03 NORM(A)= 0.10403080D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 1.4835823D-02 conv= 1.00D-05. RLE energy= -0.1439217504 DE(Corr)= -0.14302005 E(CORR)= -39.027006385 Delta= 2.96D-03 NORM(A)= 0.10434933D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 2.3927298D-03 conv= 1.00D-05. RLE energy= -0.1439182487 DE(Corr)= -0.14390862 E(CORR)= -39.027894954 Delta=-8.89D-04 NORM(A)= 0.10435260D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 8.1080207D-04 conv= 1.00D-05. RLE energy= -0.1438814218 DE(Corr)= -0.14390183 E(CORR)= -39.027888165 Delta= 6.79D-06 NORM(A)= 0.10434630D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 2.7269079D-04 conv= 1.00D-05. RLE energy= -0.1438861526 DE(Corr)= -0.14388294 E(CORR)= -39.027869278 Delta= 1.89D-05 NORM(A)= 0.10434790D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 1.1037023D-04 conv= 1.00D-05. RLE energy= -0.1438870132 DE(Corr)= -0.14388616 E(CORR)= -39.027872494 Delta=-3.22D-06 NORM(A)= 0.10434826D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 2.8614311D-05 conv= 1.00D-05. RLE energy= -0.1438871268 DE(Corr)= -0.14388689 E(CORR)= -39.027873232 Delta=-7.38D-07 NORM(A)= 0.10434835D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 9.8720354D-06 conv= 1.00D-05. RLE energy= -0.1438870624 DE(Corr)= -0.14388709 E(CORR)= -39.027873424 Delta=-1.92D-07 NORM(A)= 0.10434834D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 9 NAA= 3 NBB= 3. Norm of the A-vectors is 4.6672884D-06 conv= 1.00D-05. RLE energy= -0.1438870063 DE(Corr)= -0.14388703 E(CORR)= -39.027873365 Delta= 5.86D-08 NORM(A)= 0.10434834D+01 CI/CC converged in 13 iterations to DelEn= 5.86D-08 Conv= 1.00D-07 ErrA1= 4.67D-06 Conv= 1.00D-05 Largest amplitude= 9.13D-02 Time for triples= 561.57 seconds. T4(CCSD)= -0.35932655D-02 T5(CCSD)= 0.50672680D-04 CCSD(T)= -0.39031415958D+02 Discarding MO integrals. Leave Link 913 at Thu Apr 4 18:16:36 2019, MaxMem= 13421772800 cpu: 694.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.30474 -0.89242 -0.55730 -0.39900 Alpha virt. eigenvalues -- 0.02567 0.03538 0.06032 0.11871 0.15104 Alpha virt. eigenvalues -- 0.15169 0.17861 0.28777 0.30202 0.34294 Alpha virt. eigenvalues -- 0.36543 0.38751 0.45143 0.50775 0.54834 Alpha virt. eigenvalues -- 0.57303 0.57344 0.60870 0.61197 0.65114 Alpha virt. eigenvalues -- 0.91907 0.91934 0.93961 0.98679 1.33201 Alpha virt. eigenvalues -- 1.51685 1.57330 1.57990 1.68470 1.96581 Alpha virt. eigenvalues -- 2.06353 2.13065 2.16473 2.16721 2.38569 Alpha virt. eigenvalues -- 2.68285 2.78239 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--V Eigenvalues -- -11.30474 -0.89242 -0.55730 -0.39900 0.02567 1 1 C 1S 0.99777 -0.18125 0.00000 -0.09196 0.00000 2 2S 0.01847 0.39306 0.00000 0.21639 0.00000 3 3S -0.02257 0.28685 0.00000 0.41424 0.00000 4 4S -0.00629 -0.02120 0.00000 0.09602 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.34980 6 5PY 0.00000 0.00000 0.44055 0.00000 0.00000 7 5PZ -0.00299 -0.12628 0.00000 0.49597 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.33983 9 6PY 0.00000 0.00000 0.16249 0.00000 0.00000 10 6PZ 0.00707 -0.00387 0.00000 0.32689 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.58116 12 7PY 0.00000 0.00000 -0.01521 0.00000 0.00000 13 7PZ 0.00126 0.00372 0.00000 0.04262 0.00000 14 8D 0 0.00056 0.00719 0.00000 -0.02433 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01026 16 8D-1 0.00000 0.00000 -0.04530 0.00000 0.00000 17 8D+2 -0.00107 -0.00711 0.00000 0.00817 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 -0.00032 -0.00439 0.00000 -0.02680 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.05685 21 9D-1 0.00000 0.00000 0.00013 0.00000 0.00000 22 9D+2 0.00139 -0.00096 0.00000 0.00010 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.00001 0.24465 0.31972 -0.15623 0.00000 25 2S 0.01110 0.05304 0.19413 -0.10363 0.00000 26 3S 0.00118 0.00819 0.03271 -0.01336 0.00000 27 4PX 0.00000 0.00000 0.00000 0.00000 0.01653 28 4PY 0.00071 -0.02505 -0.00835 0.01104 0.00000 29 4PZ -0.00054 0.01611 0.01724 0.00619 0.00000 30 5PX 0.00000 0.00000 0.00000 0.00000 -0.00778 31 5PY -0.00271 -0.01049 -0.02156 0.00756 0.00000 32 5PZ 0.00226 -0.00227 0.01462 -0.00251 0.00000 33 3 H 1S 0.00001 0.24465 -0.31972 -0.15623 0.00000 34 2S 0.01110 0.05304 -0.19413 -0.10363 0.00000 35 3S 0.00118 0.00819 -0.03271 -0.01336 0.00000 36 4PX 0.00000 0.00000 0.00000 0.00000 0.01653 37 4PY -0.00071 0.02505 -0.00835 -0.01104 0.00000 38 4PZ -0.00054 0.01611 -0.01724 0.00619 0.00000 39 5PX 0.00000 0.00000 0.00000 0.00000 -0.00778 40 5PY 0.00271 0.01049 -0.02156 -0.00756 0.00000 41 5PZ 0.00226 -0.00227 -0.01462 -0.00251 0.00000 6 7 8 9 10 (A1)--V (B2)--V (A1)--V (B2)--V (B1)--V Eigenvalues -- 0.03538 0.06032 0.11871 0.15104 0.15169 1 1 C 1S -0.03233 0.00000 -0.01938 0.00000 0.00000 2 2S 0.04395 0.00000 -0.01896 0.00000 0.00000 3 3S 0.73427 0.00000 0.64532 0.00000 0.00000 4 4S 2.69986 0.00000 2.22924 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 -0.34087 6 5PY 0.00000 -0.08036 0.00000 0.06787 0.00000 7 5PZ -0.04139 0.00000 0.14782 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.44257 9 6PY 0.00000 -0.13136 0.00000 -1.40853 0.00000 10 6PZ -0.35893 0.00000 -0.16180 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 1.13748 12 7PY 0.00000 -1.29717 0.00000 -3.58033 0.00000 13 7PZ -0.49635 0.00000 -1.72574 0.00000 0.00000 14 8D 0 0.00160 0.00000 -0.02327 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.03173 16 8D-1 0.00000 -0.00318 0.00000 -0.02995 0.00000 17 8D+2 0.00328 0.00000 0.00438 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.01490 0.00000 0.18907 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.13046 21 9D-1 0.00000 0.03994 0.00000 0.51397 0.00000 22 9D+2 -0.07968 0.00000 -0.04443 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.00131 -0.02116 -0.03318 0.09706 0.00000 25 2S -0.67774 0.16786 -0.90970 2.99102 0.00000 26 3S -1.52446 3.93733 -0.77929 4.28162 0.00000 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00164 28 4PY -0.00416 0.00745 0.01187 -0.00613 0.00000 29 4PZ 0.00435 -0.00962 -0.01030 0.00250 0.00000 30 5PX 0.00000 0.00000 0.00000 0.00000 -0.25942 31 5PY 0.13818 -0.07019 0.16373 -0.53315 0.00000 32 5PZ -0.12421 0.06837 0.07697 0.46520 0.00000 33 3 H 1S 0.00131 0.02116 -0.03318 -0.09706 0.00000 34 2S -0.67774 -0.16786 -0.90970 -2.99102 0.00000 35 3S -1.52446 -3.93733 -0.77929 -4.28162 0.00000 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00164 37 4PY 0.00416 0.00745 -0.01187 -0.00613 0.00000 38 4PZ 0.00435 0.00962 -0.01030 -0.00250 0.00000 39 5PX 0.00000 0.00000 0.00000 0.00000 -0.25942 40 5PY -0.13818 -0.07019 -0.16373 -0.53315 0.00000 41 5PZ -0.12421 -0.06837 0.07697 -0.46520 0.00000 11 12 13 14 15 (A1)--V (B2)--V (A1)--V (A1)--V (A2)--V Eigenvalues -- 0.17861 0.28777 0.30202 0.34294 0.36543 1 1 C 1S 0.05115 0.00000 -0.05160 -0.01331 0.00000 2 2S -0.25212 0.00000 0.06589 0.00898 0.00000 3 3S 1.75398 0.00000 0.57592 -0.02294 0.00000 4 4S 6.71625 0.00000 2.25697 1.97710 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.33999 0.00000 0.00000 0.00000 7 5PZ 0.05694 0.00000 -0.18024 -0.18922 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.86928 0.00000 0.00000 0.00000 10 6PZ -1.11271 0.00000 -0.33009 -1.30571 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 -0.68786 0.00000 0.00000 0.00000 13 7PZ -0.98724 0.00000 -0.46786 -0.84776 0.00000 14 8D 0 0.01431 0.00000 0.03487 -0.02225 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 -0.01171 0.00000 0.00000 0.00000 17 8D+2 0.00031 0.00000 0.01910 -0.03514 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.02497 19 9D 0 -0.05173 0.00000 -0.21595 0.37959 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 -0.08911 0.00000 0.00000 0.00000 22 9D+2 -0.25903 0.00000 -0.07503 0.30903 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.04092 24 2 H 1S -0.02186 -0.10066 -0.09095 -0.02087 0.00000 25 2S -2.36620 -1.16800 -1.51663 -0.93956 0.00000 26 3S -2.01507 1.84991 -0.33352 -0.40201 0.00000 27 4PX 0.00000 0.00000 0.00000 0.00000 -0.02096 28 4PY 0.02404 0.01284 0.01468 0.01504 0.00000 29 4PZ -0.00988 -0.00893 -0.00815 -0.01495 0.00000 30 5PX 0.00000 0.00000 0.00000 0.00000 1.01819 31 5PY 0.48836 -0.21353 -0.54131 0.48152 0.00000 32 5PZ -0.56544 0.33000 -0.23040 0.99945 0.00000 33 3 H 1S -0.02186 0.10066 -0.09095 -0.02087 0.00000 34 2S -2.36620 1.16800 -1.51663 -0.93956 0.00000 35 3S -2.01507 -1.84991 -0.33352 -0.40201 0.00000 36 4PX 0.00000 0.00000 0.00000 0.00000 0.02096 37 4PY -0.02404 0.01284 -0.01468 -0.01504 0.00000 38 4PZ -0.00988 0.00893 -0.00815 -0.01495 0.00000 39 5PX 0.00000 0.00000 0.00000 0.00000 -1.01819 40 5PY -0.48836 -0.21353 0.54131 -0.48152 0.00000 41 5PZ -0.56544 -0.33000 -0.23040 0.99945 0.00000 16 17 18 19 20 (B1)--V (B2)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 0.38751 0.45143 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15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00063 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.00000 -0.00183 0.00182 0.00054 0.00000 25 2S 0.00000 -0.00202 0.00243 0.00006 0.00000 26 3S 0.00000 -0.00025 0.00023 0.00000 0.00000 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PY 0.00000 0.00002 0.00001 0.00023 0.00000 29 4PZ 0.00000 -0.00001 0.00006 0.00002 0.00000 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PY 0.00000 0.00030 0.00004 0.00006 0.00000 32 5PZ 0.00000 -0.00003 -0.00011 -0.00001 0.00000 33 3 H 1S 0.00000 -0.00183 0.00182 0.00054 0.00000 34 2S 0.00000 -0.00202 0.00243 0.00006 0.00000 35 3S 0.00000 -0.00025 0.00023 0.00000 0.00000 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PY 0.00000 0.00002 0.00001 0.00023 0.00000 38 4PZ 0.00000 -0.00001 0.00006 0.00002 0.00000 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PY 0.00000 0.00030 0.00004 0.00006 0.00000 41 5PZ 0.00000 -0.00003 -0.00011 -0.00001 0.00000 16 17 18 19 20 16 8D-1 0.00410 17 8D+2 0.00000 0.00024 18 8D-2 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00148 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 -0.00001 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00001 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.00986 0.00122 0.00000 0.00031 0.00000 25 2S 0.00122 0.00010 0.00000 0.00014 0.00000 26 3S 0.00001 0.00000 0.00000 0.00000 0.00000 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PY 0.00013 -0.00003 0.00000 0.00007 0.00000 29 4PZ 0.00008 0.00003 0.00000 0.00013 0.00000 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PY -0.00012 -0.00003 0.00000 0.00008 0.00000 32 5PZ -0.00013 0.00000 0.00000 -0.00006 0.00000 33 3 H 1S 0.00986 0.00122 0.00000 0.00031 0.00000 34 2S 0.00122 0.00010 0.00000 0.00014 0.00000 35 3S 0.00001 0.00000 0.00000 0.00000 0.00000 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PY 0.00013 -0.00003 0.00000 0.00007 0.00000 38 4PZ 0.00008 0.00003 0.00000 0.00013 0.00000 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PY -0.00012 -0.00003 0.00000 0.00008 0.00000 41 5PZ -0.00013 0.00000 0.00000 -0.00006 0.00000 21 22 23 24 25 21 9D-1 0.00000 22 9D+2 0.00000 0.00001 23 9D-2 0.00000 0.00000 0.00000 24 2 H 1S -0.00003 0.00010 0.00000 0.37296 25 2S -0.00001 0.00001 0.00000 0.12496 0.10272 26 3S 0.00000 0.00000 0.00000 0.00884 0.01158 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PY 0.00000 -0.00001 0.00000 0.00000 0.00000 29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PY 0.00000 -0.00001 0.00000 0.00000 0.00000 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3 H 1S -0.00003 0.00010 0.00000 -0.00254 -0.01622 34 2S -0.00001 0.00001 0.00000 -0.01622 -0.02538 35 3S 0.00000 0.00000 0.00000 -0.00289 -0.00498 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PY 0.00000 -0.00001 0.00000 0.00098 0.00026 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PY 0.00000 -0.00001 0.00000 -0.00275 -0.00319 41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3S 0.00263 27 4PX 0.00000 0.00000 28 4PY 0.00000 0.00000 0.00164 29 4PZ 0.00000 0.00000 0.00000 0.00119 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PY 0.00000 0.00000 0.00049 0.00000 0.00000 32 5PZ 0.00000 0.00000 0.00000 0.00019 0.00000 33 3 H 1S -0.00289 0.00000 0.00098 0.00000 0.00000 34 2S -0.00498 0.00000 0.00026 0.00000 0.00000 35 3S -0.00141 0.00000 0.00001 0.00000 0.00000 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PY 0.00001 0.00000 0.00020 0.00000 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PY -0.00022 0.00000 0.00007 0.00000 0.00000 41 5PZ 0.00000 0.00000 0.00000 -0.00008 0.00000 31 32 33 34 35 31 5PY 0.00128 32 5PZ 0.00000 0.00046 33 3 H 1S -0.00275 0.00000 0.37296 34 2S -0.00319 0.00000 0.12496 0.10272 35 3S -0.00022 0.00000 0.00884 0.01158 0.00263 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PY 0.00007 0.00000 0.00000 0.00000 0.00000 38 4PZ 0.00000 -0.00008 0.00000 0.00000 0.00000 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PY -0.00013 0.00000 0.00000 0.00000 0.00000 41 5PZ 0.00000 -0.00019 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PX 0.00000 37 4PY 0.00000 0.00164 38 4PZ 0.00000 0.00000 0.00119 39 5PX 0.00000 0.00000 0.00000 0.00000 40 5PY 0.00000 0.00049 0.00000 0.00000 0.00128 41 5PZ 0.00000 0.00000 0.00019 0.00000 0.00000 41 41 5PZ 0.00046 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.99947 0.99974 0.99974 0.00000 2 2S 0.80394 0.40197 0.40197 0.00000 3 3S 0.76857 0.38429 0.38429 0.00000 4 4S 0.01410 0.00705 0.00705 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 6 5PY 0.69296 0.34648 0.34648 0.00000 7 5PZ 0.85347 0.42674 0.42674 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 9 6PY 0.26706 0.13353 0.13353 0.00000 10 6PZ 0.53161 0.26580 0.26580 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 12 7PY -0.01219 -0.00610 -0.00610 0.00000 13 7PZ 0.03562 0.01781 0.01781 0.00000 14 8D 0 0.00369 0.00184 0.00184 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.02620 0.01310 0.01310 0.00000 17 8D+2 0.00281 0.00141 0.00141 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00345 0.00173 0.00173 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 21 9D-1 -0.00008 -0.00004 -0.00004 0.00000 22 9D+2 0.00022 0.00011 0.00011 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.74105 0.37053 0.37053 0.00000 25 2S 0.22822 0.11411 0.11411 0.00000 26 3S 0.01089 0.00545 0.00545 0.00000 27 4PX 0.00000 0.00000 0.00000 0.00000 28 4PY 0.01606 0.00803 0.00803 0.00000 29 4PZ 0.01325 0.00663 0.00663 0.00000 30 5PX 0.00000 0.00000 0.00000 0.00000 31 5PY -0.00488 -0.00244 -0.00244 0.00000 32 5PZ -0.00005 -0.00002 -0.00002 0.00000 33 3 H 1S 0.74105 0.37053 0.37053 0.00000 34 2S 0.22822 0.11411 0.11411 0.00000 35 3S 0.01089 0.00545 0.00545 0.00000 36 4PX 0.00000 0.00000 0.00000 0.00000 37 4PY 0.01606 0.00803 0.00803 0.00000 38 4PZ 0.01325 0.00663 0.00663 0.00000 39 5PX 0.00000 0.00000 0.00000 0.00000 40 5PY -0.00488 -0.00244 -0.00244 0.00000 41 5PZ -0.00005 -0.00002 -0.00002 0.00000 Condensed to atoms (all electrons): 1 2 3 1 C 5.356806 0.317046 0.317046 2 H 0.317046 0.774983 -0.087477 3 H 0.317046 -0.087477 0.774983 Atomic-Atomic Spin Densities. 1 2 3 1 C 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 C 0.009103 0.000000 2 H -0.004552 0.000000 3 H -0.004552 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.000000 0.000000 Electronic spatial extent (au): = 25.3712 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8945 Tot= 1.8945 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4152 YY= -7.2957 ZZ= -9.6523 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3725 YY= 0.4920 ZZ= -1.8646 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -3.5525 XYY= 0.0000 XXY= 0.0000 XXZ= -0.7649 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5752 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6.2826 YYYY= -14.9617 ZZZZ= -19.1034 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.7924 XXZZ= -4.2441 YYZZ= -5.3178 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.989546625603D+00 E-N=-1.022250634564D+02 KE= 3.878493632416D+01 Symmetry A1 KE= 3.686032083956D+01 Symmetry A2 KE= 4.480098649302D-35 Symmetry B1 KE= 7.005882536863D-33 Symmetry B2 KE= 1.924615484602D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -11.304744 16.041361 2 (A1)--O -0.892425 1.254896 3 (B2)--O -0.557297 0.962308 4 (A1)--O -0.399003 1.133904 5 (B1)--V 0.025668 0.473391 6 (A1)--V 0.035377 0.080704 7 (B2)--V 0.060315 0.086948 8 (A1)--V 0.118712 0.183832 9 (B2)--V 0.151043 0.168931 10 (B1)--V 0.151692 0.541779 11 (A1)--V 0.178607 0.339208 12 (B2)--V 0.287769 0.676283 13 (A1)--V 0.302022 0.559660 14 (A1)--V 0.342937 0.508688 15 (A2)--V 0.365427 0.444896 16 (B1)--V 0.387506 0.523355 17 (B2)--V 0.451435 0.580675 18 (A1)--V 0.507753 0.716611 19 (B2)--V 0.548338 0.608888 20 (A1)--V 0.573032 0.849412 21 (B1)--V 0.573436 0.743229 22 (B2)--V 0.608701 0.753439 23 (A2)--V 0.611971 0.655230 24 (A1)--V 0.651141 0.793291 25 (B2)--V 0.919069 2.056073 26 (B1)--V 0.919338 2.246265 27 (A1)--V 0.939615 2.153034 28 (A1)--V 0.986790 1.886638 29 (B2)--V 1.332007 2.015348 30 (A2)--V 1.516851 2.007160 31 (A1)--V 1.573302 2.048959 32 (B1)--V 1.579900 2.077598 33 (A1)--V 1.684695 2.281773 34 (B2)--V 1.965812 2.379467 35 (A1)--V 2.063534 2.787695 36 (B1)--V 2.130651 2.608750 37 (A2)--V 2.164725 2.605921 38 (B2)--V 2.167208 2.943692 39 (A1)--V 2.385694 2.844401 40 (A1)--V 2.682853 4.098083 41 (B2)--V 2.782387 4.145710 Total kinetic energy from orbitals= 3.878493632416D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 H(1) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Apr 4 18:16:36 2019, MaxMem= 13421772800 cpu: 4.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\C1H2\LOOS\04-Apr-2019 \0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\C\H,1,1.1179292 1\H,1,1.11792921,2,99.85526193\\Version=ES64L-G09RevD.01\State=1-A1\HF =-38.8839863\MP2=-38.9998858\MP3=-39.0210739\PUHF=-38.8839863\PMP2-0=- 38.9998858\MP4SDQ=-39.0252353\CCSD=-39.0278734\CCSD(T)=-39.031416\RMSD =1.800e-09\PG=C02V [C2(C1),SGV(H2)]\\@ Standing in the middle of the road is very dangerous; you get knocked down by the traffic from both sides. -- Margaret Thatcher Job cpu time: 0 days 0 hours 12 minutes 10.8 seconds. File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 4 18:16:36 2019.