Entering Gaussian System, Link 0=g09 Input=H2CO.inp Output=H2CO.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41747/Gau-2727.inp" -scrdir="/mnt/beegfs/tmpdir/41747/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2728. 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 27-Mar-2019 ****************************************** ------------------------------------------------------------- #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint ------------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,11=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=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Wed Mar 27 13:36:05 2019, MaxMem= 0 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O C 1 RCO H 2 RH 1 THETA H 2 RH 1 THETA 3 180. 0 Variables: RCO 1.19996 THETA 122.47953 RH 1.11087 NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 IAtWgt= 16 12 1 1 AtmWgt= 15.9949146 12.0000000 1.0078250 1.0078250 NucSpn= 0 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 AtZNuc= 8.0000000 6.0000000 1.0000000 1.0000000 Leave Link 101 at Wed Mar 27 13:36:06 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.199960 3 1 0 0.937109 0.000000 1.796494 4 1 0 -0.937109 0.000000 1.796494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 C 1.199960 0.000000 3 H 2.026219 1.110868 0.000000 4 H 2.026219 1.110868 1.874219 0.000000 Stoichiometry CH2O Framework group C2V[C2(CO),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.674547 2 6 0 0.000000 0.000000 -0.525413 3 1 0 0.000000 0.937109 -1.121947 4 1 0 0.000000 -0.937109 -1.121947 --------------------------------------------------------------------- Rotational constants (GHZ): 285.5101038 38.9857334 34.3018908 Leave Link 202 at Wed Mar 27 13:36:06 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 4 primitive shells out of 54 were deleted. AO basis set (Overlap normalization): Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.274708188799 0.1172000000D+05 0.7118644339D-03 0.1759000000D+04 0.5485201992D-02 0.4008000000D+03 0.2790992963D-01 0.1137000000D+03 0.1051332075D+00 0.3703000000D+02 0.2840024898D+00 0.1327000000D+02 0.4516739459D+00 0.5025000000D+01 0.2732081255D+00 Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.274708188799 0.1172000000D+05 0.7690300460D-05 0.4008000000D+03 0.3134845790D-03 0.1137000000D+03 -0.2966148530D-02 0.3703000000D+02 -0.1087535430D-01 0.1327000000D+02 -0.1207538168D+00 0.5025000000D+01 -0.1062752639D+00 0.1013000000D+01 0.1095975478D+01 Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.274708188799 0.3023000000D+00 0.1000000000D+01 Atom O1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 1.274708188799 0.1770000000D+02 0.6267916628D-01 0.3854000000D+01 0.3335365659D+00 0.1046000000D+01 0.7412396416D+00 Atom O1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 1.274708188799 0.2753000000D+00 0.1000000000D+01 Atom O1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 1.274708188799 0.1185000000D+01 0.1000000000D+01 Atom C2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 -0.992886712345 0.6665000000D+04 0.6935163173D-03 0.1000000000D+04 0.5341502433D-02 0.2280000000D+03 0.2713667141D-01 0.6471000000D+02 0.1019923853D+00 0.2106000000D+02 0.2755086365D+00 0.7495000000D+01 0.4510864331D+00 0.2797000000D+01 0.2875657448D+00 Atom C2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 -0.992886712345 0.6665000000D+04 0.7733547404D-05 0.2280000000D+03 0.2780721367D-03 0.6471000000D+02 -0.2578756542D-02 0.2106000000D+02 -0.8950876838D-02 0.7495000000D+01 -0.1060588547D+00 0.2797000000D+01 -0.1315176856D+00 0.5215000000D+00 0.1099486598D+01 Atom C2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 -0.992886712345 0.1596000000D+00 0.1000000000D+01 Atom C2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 -0.992886712345 0.9439000000D+01 0.5697925159D-01 0.2002000000D+01 0.3132072115D+00 0.5456000000D+00 0.7603767417D+00 Atom C2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -0.992886712345 0.1517000000D+00 0.1000000000D+01 Atom C2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 -0.992886712345 0.5500000000D+00 0.1000000000D+01 Atom H3 Shell 13 S 3 bf 29 - 29 0.000000000000 1.770880095692 -2.120172618162 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H3 Shell 14 S 1 bf 30 - 30 0.000000000000 1.770880095692 -2.120172618162 0.1220000000D+00 0.1000000000D+01 Atom H3 Shell 15 P 1 bf 31 - 33 0.000000000000 1.770880095692 -2.120172618162 0.7270000000D+00 0.1000000000D+01 Atom H4 Shell 16 S 3 bf 34 - 34 0.000000000000 -1.770880095692 -2.120172618162 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H4 Shell 17 S 1 bf 35 - 35 0.000000000000 -1.770880095692 -2.120172618162 0.1220000000D+00 0.1000000000D+01 Atom H4 Shell 18 P 1 bf 36 - 38 0.000000000000 -1.770880095692 -2.120172618162 0.7270000000D+00 0.1000000000D+01 There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 10 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 38 basis functions, 80 primitive gaussians, 40 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.3451521897 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Wed Mar 27 13:36:06 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 38 RedAO= T EigKep= 3.57D-02 NBF= 18 3 7 10 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 18 3 7 10 Leave Link 302 at Wed Mar 27 13:36:06 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 27 13:36:06 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -113.944133957598 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) The electronic state of the initial guess is 1-A1. Leave Link 401 at Wed Mar 27 13:36:07 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1144307. IVT= 23998 IEndB= 23998 NGot= 33554432 MDV= 33379329 LenX= 33379329 LenY= 33377288 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= 741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -113.817162574997 DIIS: error= 5.36D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -113.817162574997 IErMin= 1 ErrMin= 5.36D-02 ErrMax= 5.36D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.98D-02 BMatP= 8.98D-02 IDIUse=3 WtCom= 4.64D-01 WtEn= 5.36D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.545 Goal= None Shift= 0.000 GapD= 0.545 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=6.58D-03 MaxDP=9.47D-02 OVMax= 1.10D-01 Cycle 2 Pass 1 IDiag 1: E= -113.860617764056 Delta-E= -0.043455189058 Rises=F Damp=F DIIS: error= 2.66D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -113.860617764056 IErMin= 2 ErrMin= 2.66D-02 ErrMax= 2.66D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-02 BMatP= 8.98D-02 IDIUse=3 WtCom= 7.34D-01 WtEn= 2.66D-01 Coeff-Com: 0.289D+00 0.711D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.212D+00 0.788D+00 Gap= 0.591 Goal= None Shift= 0.000 RMSDP=3.36D-03 MaxDP=4.43D-02 DE=-4.35D-02 OVMax= 5.48D-02 Cycle 3 Pass 1 IDiag 1: E= -113.873944879961 Delta-E= -0.013327115905 Rises=F Damp=F DIIS: error= 1.07D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -113.873944879961 IErMin= 3 ErrMin= 1.07D-02 ErrMax= 1.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-03 BMatP= 2.20D-02 IDIUse=3 WtCom= 8.93D-01 WtEn= 1.07D-01 Coeff-Com: -0.177D-01 0.259D+00 0.759D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.158D-01 0.231D+00 0.785D+00 Gap= 0.567 Goal= None Shift= 0.000 RMSDP=9.21D-04 MaxDP=1.58D-02 DE=-1.33D-02 OVMax= 2.28D-02 Cycle 4 Pass 1 IDiag 1: E= -113.876349523649 Delta-E= -0.002404643688 Rises=F Damp=F DIIS: error= 1.61D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -113.876349523649 IErMin= 4 ErrMin= 1.61D-03 ErrMax= 1.61D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-04 BMatP= 3.34D-03 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.61D-02 Coeff-Com: -0.117D-01 0.997D-02 0.185D+00 0.817D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.116D-01 0.981D-02 0.182D+00 0.820D+00 Gap= 0.570 Goal= None Shift= 0.000 RMSDP=2.07D-04 MaxDP=2.20D-03 DE=-2.40D-03 OVMax= 3.19D-03 Cycle 5 Pass 1 IDiag 1: E= -113.876444940119 Delta-E= -0.000095416470 Rises=F Damp=F DIIS: error= 3.91D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -113.876444940119 IErMin= 5 ErrMin= 3.91D-04 ErrMax= 3.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-06 BMatP= 1.09D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.91D-03 Coeff-Com: 0.310D-02-0.177D-01-0.790D-01-0.200D+00 0.129D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.309D-02-0.176D-01-0.787D-01-0.199D+00 0.129D+01 Gap= 0.571 Goal= None Shift= 0.000 RMSDP=9.48D-05 MaxDP=1.10D-03 DE=-9.54D-05 OVMax= 1.73D-03 Cycle 6 Pass 1 IDiag 1: E= -113.876453636910 Delta-E= -0.000008696791 Rises=F Damp=F DIIS: error= 1.05D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -113.876453636910 IErMin= 6 ErrMin= 1.05D-04 ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-07 BMatP= 3.00D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 Coeff-Com: -0.707D-03 0.639D-02 0.288D-01 0.143D-01-0.532D+00 0.148D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.707D-03 0.639D-02 0.287D-01 0.143D-01-0.531D+00 0.148D+01 Gap= 0.571 Goal= None Shift= 0.000 RMSDP=3.72D-05 MaxDP=3.99D-04 DE=-8.70D-06 OVMax= 7.63D-04 Cycle 7 Pass 1 IDiag 1: E= -113.876454904414 Delta-E= -0.000001267504 Rises=F Damp=F DIIS: error= 2.79D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -113.876454904414 IErMin= 7 ErrMin= 2.79D-05 ErrMax= 2.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-08 BMatP= 4.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.548D-04-0.278D-03-0.308D-03 0.418D-02 0.634D-01-0.502D+00 Coeff-Com: 0.144D+01 Coeff: -0.548D-04-0.278D-03-0.308D-03 0.418D-02 0.634D-01-0.502D+00 Coeff: 0.144D+01 Gap= 0.571 Goal= None Shift= 0.000 RMSDP=1.16D-05 MaxDP=1.16D-04 DE=-1.27D-06 OVMax= 2.54D-04 Cycle 8 Pass 1 IDiag 1: E= -113.876455005203 Delta-E= -0.000000100789 Rises=F Damp=F DIIS: error= 6.97D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -113.876455005203 IErMin= 8 ErrMin= 6.97D-06 ErrMax= 6.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 3.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.544D-04-0.282D-03-0.127D-02-0.336D-02 0.565D-02 0.123D+00 Coeff-Com: -0.577D+00 0.145D+01 Coeff: 0.544D-04-0.282D-03-0.127D-02-0.336D-02 0.565D-02 0.123D+00 Coeff: -0.577D+00 0.145D+01 Gap= 0.571 Goal= None Shift= 0.000 RMSDP=1.77D-06 MaxDP=2.14D-05 DE=-1.01D-07 OVMax= 3.07D-05 Cycle 9 Pass 1 IDiag 1: E= -113.876455007702 Delta-E= -0.000000002499 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -113.876455007702 IErMin= 9 ErrMin= 1.02D-06 ErrMax= 1.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-11 BMatP= 1.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-04 0.102D-03 0.473D-03 0.986D-03-0.433D-02-0.235D-01 Coeff-Com: 0.145D+00-0.454D+00 0.134D+01 Coeff: -0.169D-04 0.102D-03 0.473D-03 0.986D-03-0.433D-02-0.235D-01 Coeff: 0.145D+00-0.454D+00 0.134D+01 Gap= 0.571 Goal= None Shift= 0.000 RMSDP=2.00D-07 MaxDP=2.62D-06 DE=-2.50D-09 OVMax= 2.70D-06 Cycle 10 Pass 1 IDiag 1: E= -113.876455007729 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 5.52D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -113.876455007729 IErMin=10 ErrMin= 5.52D-08 ErrMax= 5.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-13 BMatP= 1.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-05-0.133D-04-0.636D-04-0.108D-03 0.665D-03 0.236D-02 Coeff-Com: -0.173D-01 0.599D-01-0.245D+00 0.120D+01 Coeff: 0.210D-05-0.133D-04-0.636D-04-0.108D-03 0.665D-03 0.236D-02 Coeff: -0.173D-01 0.599D-01-0.245D+00 0.120D+01 Gap= 0.571 Goal= None Shift= 0.000 RMSDP=2.55D-08 MaxDP=2.17D-07 DE=-2.67D-11 OVMax= 2.93D-07 Cycle 11 Pass 1 IDiag 1: E= -113.876455007729 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.33D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -113.876455007729 IErMin=11 ErrMin= 1.33D-08 ErrMax= 1.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-15 BMatP= 1.61D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-06 0.114D-05 0.671D-05 0.651D-05-0.873D-04-0.672D-04 Coeff-Com: 0.116D-02-0.495D-02 0.269D-01-0.255D+00 0.123D+01 Coeff: -0.186D-06 0.114D-05 0.671D-05 0.651D-05-0.873D-04-0.672D-04 Coeff: 0.116D-02-0.495D-02 0.269D-01-0.255D+00 0.123D+01 Gap= 0.571 Goal= None Shift= 0.000 RMSDP=3.59D-09 MaxDP=4.20D-08 DE=-1.99D-13 OVMax= 4.52D-08 SCF Done: E(ROHF) = -113.876455008 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0014 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.137162491025D+02 PE=-3.311676593812D+02 EE= 7.222980308132D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Mar 27 13:36:07 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 38 NOA= 8 NOB= 8 NVA= 30 NVB= 30 Singles contribution to E2= -0.1583962393D-15 Leave Link 801 at Wed Mar 27 13:36:08 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 8 LenV= 33353786 LASXX= 48574 LTotXX= 48574 LenRXX= 105025 LTotAB= 56451 MaxLAS= 210672 LenRXY= 0 NonZer= 153599 LenScr= 720896 LnRSAI= 210672 LnScr1= 720896 LExtra= 0 Total= 1757489 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 8. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 8 LenV= 33353786 LASXX= 48574 LTotXX= 48574 LenRXX= 83263 LTotAB= 34689 MaxLAS= 210672 LenRXY= 0 NonZer= 131837 LenScr= 720896 LnRSAI= 210672 LnScr1= 720896 LExtra= 0 Total= 1735727 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 8. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1186567979D-01 E2= -0.4004896970D-01 alpha-beta T2 = 0.7415511084D-01 E2= -0.2408455286D+00 beta-beta T2 = 0.1186567979D-01 E2= -0.4004896970D-01 ANorm= 0.1047800778D+01 E2 = -0.3209434680D+00 EUMP2 = -0.11419739847575D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.11387645501D+03 E(PMP2)= -0.11419739848D+03 Leave Link 804 at Wed Mar 27 13:36:08 2019, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. 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=1098889. 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= 741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. MP4(R+Q)= 0.13263939D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 5.9664358D-02 conv= 1.00D-05. RLE energy= -0.3158787269 E3= -0.81179912D-02 EROMP3= -0.11420551647D+03 E4(SDQ)= -0.78637264D-02 ROMP4(SDQ)= -0.11421338019D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.31579752 E(Corr)= -114.19225253 NORM(A)= 0.10458576D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 4.0516726D-01 conv= 1.00D-05. RLE energy= -0.3173711864 DE(Corr)= -0.32335623 E(CORR)= -114.19981124 Delta=-7.56D-03 NORM(A)= 0.10463139D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 3.3693961D-01 conv= 1.00D-05. RLE energy= -0.3243833443 DE(Corr)= -0.32538664 E(CORR)= -114.20184164 Delta=-2.03D-03 NORM(A)= 0.10495445D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 2.3608847D-01 conv= 1.00D-05. RLE energy= -0.3385351007 DE(Corr)= -0.32861075 E(CORR)= -114.20506575 Delta=-3.22D-03 NORM(A)= 0.10608003D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 5.1979112D-02 conv= 1.00D-05. RLE energy= -0.3350157688 DE(Corr)= -0.33787446 E(CORR)= -114.21432947 Delta=-9.26D-03 NORM(A)= 0.10577826D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 2.8868710D-02 conv= 1.00D-05. RLE energy= -0.3364259341 DE(Corr)= -0.33547642 E(CORR)= -114.21193142 Delta= 2.40D-03 NORM(A)= 0.10592189D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 1.3363026D-03 conv= 1.00D-05. RLE energy= -0.3364216684 DE(Corr)= -0.33642979 E(CORR)= -114.21288480 Delta=-9.53D-04 NORM(A)= 0.10592272D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 5.4532062D-04 conv= 1.00D-05. RLE energy= -0.3364234610 DE(Corr)= -0.33642514 E(CORR)= -114.21288015 Delta= 4.65D-06 NORM(A)= 0.10592270D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 1.7102960D-04 conv= 1.00D-05. RLE energy= -0.3364228233 DE(Corr)= -0.33642171 E(CORR)= -114.21287672 Delta= 3.43D-06 NORM(A)= 0.10592277D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 5.8102349D-05 conv= 1.00D-05. RLE energy= -0.3364227959 DE(Corr)= -0.33642271 E(CORR)= -114.21287772 Delta=-9.98D-07 NORM(A)= 0.10592277D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 2.5333409D-05 conv= 1.00D-05. RLE energy= -0.3364227559 DE(Corr)= -0.33642262 E(CORR)= -114.21287763 Delta= 9.37D-08 NORM(A)= 0.10592278D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 7.2981372D-06 conv= 1.00D-05. RLE energy= -0.3364228482 DE(Corr)= -0.33642284 E(CORR)= -114.21287784 Delta=-2.17D-07 NORM(A)= 0.10592279D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 3.4275984D-06 conv= 1.00D-05. RLE energy= -0.3364228479 DE(Corr)= -0.33642284 E(CORR)= -114.21287785 Delta=-2.41D-09 NORM(A)= 0.10592279D+01 CI/CC converged in 13 iterations to DelEn=-2.41D-09 Conv= 1.00D-07 ErrA1= 3.43D-06 Conv= 1.00D-05 Dominant configurations: *********************** Spin Case I J A B Value ABAB 7 7 9 9 -0.124270D+00 Largest amplitude= 1.24D-01 Time for triples= 53.70 seconds. T4(CCSD)= -0.10906160D-01 T5(CCSD)= 0.97134590D-03 CCSD(T)= -0.11422281266D+03 Discarding MO integrals. Leave Link 913 at Wed Mar 27 13:37:58 2019, MaxMem= 33554432 cpu: 61.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (A1) (A2) (B1) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.57662 -11.34650 -1.40780 -0.86336 -0.68658 Alpha occ. eigenvalues -- -0.64859 -0.53222 -0.43423 Alpha virt. eigenvalues -- 0.13711 0.18839 0.25850 0.36051 0.66851 Alpha virt. eigenvalues -- 0.67006 0.73414 0.81280 0.90277 0.97128 Alpha virt. eigenvalues -- 1.10729 1.15664 1.29128 1.32505 1.41170 Alpha virt. eigenvalues -- 1.67098 1.69401 1.83965 1.94887 1.95021 Alpha virt. eigenvalues -- 1.97966 1.99469 2.56888 2.66538 2.73994 Alpha virt. eigenvalues -- 3.04407 3.16646 3.42957 3.72487 3.84250 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -20.57662 -11.34650 -1.40780 -0.86336 -0.68658 1 1 O 1S 0.99718 -0.00041 -0.19586 0.08593 0.00000 2 2S 0.01576 0.00049 0.40866 -0.19161 0.00000 3 3S -0.00521 -0.00150 0.38075 -0.24229 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.34799 6 4PZ -0.00181 -0.00041 -0.13753 -0.15281 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.20733 9 5PZ 0.00154 0.00113 -0.03450 -0.09511 0.00000 10 6D 0 0.00020 0.00017 0.01701 0.00850 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.02050 13 6D+2 -0.00020 0.00012 -0.00027 0.00113 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00010 0.99731 -0.10797 -0.15552 0.00000 16 2S 0.00019 0.01724 0.21176 0.34201 0.00000 17 3S 0.00219 -0.00455 0.07961 0.23647 0.00000 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 0.39623 20 4PZ -0.00015 0.00051 0.18833 -0.16875 0.00000 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 0.13251 23 5PZ 0.00132 0.00130 0.01463 -0.08271 0.00000 24 6D 0 -0.00071 0.00081 0.04073 -0.00713 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.01140 27 6D+2 -0.00025 -0.00060 0.00911 -0.00658 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 H 1S -0.00030 -0.00029 0.03934 0.23512 0.24204 30 2S 0.00002 0.00130 -0.00132 0.03071 0.07002 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 3PY -0.00005 0.00038 -0.00690 -0.02509 -0.01592 33 3PZ -0.00033 -0.00025 0.00964 0.01179 0.01082 34 4 H 1S -0.00030 -0.00029 0.03934 0.23512 -0.24204 35 2S 0.00002 0.00130 -0.00132 0.03071 -0.07002 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 3PY 0.00005 -0.00038 0.00690 0.02509 -0.01592 38 3PZ -0.00033 -0.00025 0.00964 0.01179 -0.01082 6 7 8 9 10 (A1)--O (B1)--O (B2)--O (B1)--V (A1)--V Eigenvalues -- -0.64859 -0.53222 -0.43423 0.13711 0.18839 1 1 O 1S -0.06680 0.00000 0.00000 0.00000 -0.00042 2 2S 0.14840 0.00000 0.00000 0.00000 -0.00170 3 3S 0.28662 0.00000 0.00000 0.00000 0.01427 4 4PX 0.00000 0.48627 0.00000 -0.37530 0.00000 5 4PY 0.00000 0.00000 0.53759 0.00000 0.00000 6 4PZ 0.49994 0.00000 0.00000 0.00000 0.06010 7 5PX 0.00000 0.33974 0.00000 -0.52215 0.00000 8 5PY 0.00000 0.00000 0.41683 0.00000 0.00000 9 5PZ 0.29543 0.00000 0.00000 0.00000 0.11566 10 6D 0 -0.02634 0.00000 0.00000 0.00000 -0.00015 11 6D+1 0.00000 -0.03040 0.00000 -0.00435 0.00000 12 6D-1 0.00000 0.00000 -0.01006 0.00000 0.00000 13 6D+2 -0.00102 0.00000 0.00000 0.00000 0.00313 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.01565 0.00000 0.00000 0.00000 -0.10731 16 2S -0.06279 0.00000 0.00000 0.00000 0.10678 17 3S 0.06556 0.00000 0.00000 0.00000 1.93801 18 4PX 0.00000 0.33846 0.00000 0.40107 0.00000 19 4PY 0.00000 0.00000 -0.19878 0.00000 0.00000 20 4PZ -0.38250 0.00000 0.00000 0.00000 -0.18722 21 5PX 0.00000 0.21080 0.00000 0.71037 0.00000 22 5PY 0.00000 0.00000 -0.04490 0.00000 0.00000 23 5PZ -0.04501 0.00000 0.00000 0.00000 -0.57457 24 6D 0 -0.02753 0.00000 0.00000 0.00000 0.00543 25 6D+1 0.00000 0.05529 0.00000 -0.03965 0.00000 26 6D-1 0.00000 0.00000 0.07309 0.00000 0.00000 27 6D+2 -0.01070 0.00000 0.00000 0.00000 -0.01969 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 H 1S 0.12450 0.00000 -0.25484 0.00000 -0.04240 30 2S 0.05548 0.00000 -0.17882 0.00000 -1.36416 31 3PX 0.00000 0.00909 0.00000 0.02372 0.00000 32 3PY -0.01234 0.00000 0.00535 0.00000 0.01495 33 3PZ -0.00388 0.00000 -0.00845 0.00000 -0.01081 34 4 H 1S 0.12450 0.00000 0.25484 0.00000 -0.04240 35 2S 0.05548 0.00000 0.17882 0.00000 -1.36416 36 3PX 0.00000 0.00909 0.00000 0.02372 0.00000 37 3PY 0.01234 0.00000 0.00535 0.00000 -0.01495 38 3PZ -0.00388 0.00000 0.00845 0.00000 -0.01081 11 12 13 14 15 (B2)--V (A1)--V (B1)--V (A1)--V (B2)--V Eigenvalues -- 0.25850 0.36051 0.66851 0.67006 0.73414 1 1 O 1S 0.00000 0.09906 0.00000 -0.01983 0.00000 2 2S 0.00000 -0.05319 0.00000 0.09918 0.00000 3 3S 0.00000 -1.73229 0.00000 0.03888 0.00000 4 4PX 0.00000 0.00000 0.01559 0.00000 0.00000 5 4PY 0.10066 0.00000 0.00000 0.00000 -0.31236 6 4PZ 0.00000 0.12464 0.00000 -0.04770 0.00000 7 5PX 0.00000 0.00000 -0.07181 0.00000 0.00000 8 5PY 0.30748 0.00000 0.00000 0.00000 -0.36769 9 5PZ 0.00000 0.61088 0.00000 -0.10828 0.00000 10 6D 0 0.00000 -0.03051 0.00000 0.00339 0.00000 11 6D+1 0.00000 0.00000 0.04065 0.00000 0.00000 12 6D-1 0.00997 0.00000 0.00000 0.00000 -0.00572 13 6D+2 0.00000 0.00017 0.00000 -0.01036 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00000 -0.04262 0.00000 0.07048 0.00000 16 2S 0.00000 0.00431 0.00000 0.12240 0.00000 17 3S 0.00000 1.24870 0.00000 -0.70307 0.00000 18 4PX 0.00000 0.00000 -1.03469 0.00000 0.00000 19 4PY -0.36064 0.00000 0.00000 0.00000 -0.27997 20 4PZ 0.00000 0.03960 0.00000 0.03210 0.00000 21 5PX 0.00000 0.00000 1.06484 0.00000 0.00000 22 5PY -1.40846 0.00000 0.00000 0.00000 2.03196 23 5PZ 0.00000 1.75114 0.00000 0.33254 0.00000 24 6D 0 0.00000 0.02671 0.00000 0.00196 0.00000 25 6D+1 0.00000 0.00000 -0.03186 0.00000 0.00000 26 6D-1 0.02722 0.00000 0.00000 0.00000 0.08924 27 6D+2 0.00000 -0.00056 0.00000 -0.26833 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 H 1S -0.05384 0.00751 0.00000 0.81182 -0.70450 30 2S 1.86343 0.14989 0.00000 -0.27884 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0.00000 0.00000 0.00000 0.00000 12 6D-1 0.02940 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00450 0.00842 -0.00273 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.04086 15 2 C 1S 0.00000 -0.03965 0.02456 0.04208 0.00000 16 2S 0.00000 -0.18985 -1.58054 0.92707 0.00000 17 3S 0.00000 1.71984 3.47096 0.00985 0.00000 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY -0.83514 0.00000 0.00000 0.00000 0.00000 20 4PZ 0.00000 0.99464 0.01311 0.39825 0.00000 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 1.61337 0.00000 0.00000 0.00000 0.00000 23 5PZ 0.00000 -1.15630 -0.16222 0.54574 0.00000 24 6D 0 0.00000 -0.29119 0.27297 0.38387 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 -0.35356 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00000 -0.06937 -0.05779 -0.01373 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.65743 29 3 H 1S 0.34640 -0.03940 0.01636 0.02191 0.00000 30 2S -1.44744 -0.75551 -1.01090 0.21533 0.00000 31 3PX 0.00000 0.00000 0.00000 0.00000 0.34122 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0.00000 0.00000 0.01817 24 6D 0 0.00000 0.00000 0.00000 0.00494 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00611 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 H 1S 0.00000 0.04139 0.01482 0.00019 0.00000 30 2S 0.00000 0.01566 0.00291 0.00002 0.00000 31 3PX 0.00109 0.00000 0.00000 0.00000 -0.00023 32 3PY 0.00000 -0.00029 0.00072 -0.00008 0.00000 33 3PZ 0.00000 0.00052 -0.00026 -0.00025 0.00000 34 4 H 1S 0.00000 0.04139 0.01482 0.00019 0.00000 35 2S 0.00000 0.01566 0.00291 0.00002 0.00000 36 3PX 0.00109 0.00000 0.00000 0.00000 -0.00023 37 3PY 0.00000 -0.00029 0.00072 -0.00008 0.00000 38 3PZ 0.00000 0.00052 -0.00026 -0.00025 0.00000 26 27 28 29 30 26 6D-1 0.01094 27 6D+2 0.00000 0.00048 28 6D-2 0.00000 0.00000 0.00000 29 3 H 1S 0.00997 0.00124 0.00000 0.39171 30 2S 0.00155 0.00008 0.00000 0.10491 0.08181 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 3PY 0.00009 0.00000 0.00000 0.00000 0.00000 33 3PZ -0.00007 -0.00002 0.00000 0.00000 0.00000 34 4 H 1S 0.00997 0.00124 0.00000 -0.00446 -0.01948 35 2S 0.00155 0.00008 0.00000 -0.01948 -0.03057 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 3PY 0.00009 0.00000 0.00000 0.00028 -0.00017 38 3PZ -0.00007 -0.00002 0.00000 0.00000 0.00000 31 32 33 34 35 31 3PX 0.00017 32 3PY 0.00000 0.00222 33 3PZ 0.00000 0.00000 0.00087 34 4 H 1S 0.00000 0.00028 0.00000 0.39171 35 2S 0.00000 -0.00017 0.00000 0.10491 0.08181 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 3PY 0.00000 0.00009 0.00000 0.00000 0.00000 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 36 3PX 0.00017 37 3PY 0.00000 0.00222 38 3PZ 0.00000 0.00000 0.00087 Gross orbital populations: Total Alpha Beta Spin 1 1 O 1S 1.99897 0.99949 0.99949 0.00000 2 2S 0.85570 0.42785 0.42785 0.00000 3 3S 0.92092 0.46046 0.46046 0.00000 4 4PX 0.71346 0.35673 0.35673 0.00000 5 4PY 1.14183 0.57092 0.57092 0.00000 6 4PZ 0.91238 0.45619 0.45619 0.00000 7 5PX 0.55525 0.27762 0.27762 0.00000 8 5PY 0.71076 0.35538 0.35538 0.00000 9 5PZ 0.46278 0.23139 0.23139 0.00000 10 6D 0 0.01027 0.00513 0.00513 0.00000 11 6D+1 0.00746 0.00373 0.00373 0.00000 12 6D-1 0.00419 0.00210 0.00210 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 1.99864 0.99932 0.99932 0.00000 16 2S 0.69847 0.34923 0.34923 0.00000 17 3S 0.42443 0.21222 0.21222 0.00000 18 4PX 0.40767 0.20383 0.20383 0.00000 19 4PY 0.71342 0.35671 0.35671 0.00000 20 4PZ 0.74112 0.37056 0.37056 0.00000 21 5PX 0.27634 0.13817 0.13817 0.00000 22 5PY 0.23542 0.11771 0.11771 0.00000 23 5PZ 0.12067 0.06034 0.06034 0.00000 24 6D 0 0.02972 0.01486 0.01486 0.00000 25 6D+1 0.03465 0.01732 0.01732 0.00000 26 6D-1 0.08154 0.04077 0.04077 0.00000 27 6D+2 0.00308 0.00154 0.00154 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 29 3 H 1S 0.76221 0.38110 0.38110 0.00000 30 2S 0.17873 0.08937 0.08937 0.00000 31 3PX 0.00258 0.00129 0.00129 0.00000 32 3PY 0.01884 0.00942 0.00942 0.00000 33 3PZ 0.00806 0.00403 0.00403 0.00000 34 4 H 1S 0.76221 0.38110 0.38110 0.00000 35 2S 0.17873 0.08937 0.08937 0.00000 36 3PX 0.00258 0.00129 0.00129 0.00000 37 3PY 0.01884 0.00942 0.00942 0.00000 38 3PZ 0.00806 0.00403 0.00403 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.719725 0.658771 -0.042257 -0.042257 2 C 0.658771 4.306946 0.399732 0.399732 3 H -0.042257 0.399732 0.686609 -0.073666 4 H -0.042257 0.399732 -0.073666 0.686609 Atomic-Atomic Spin Densities. 1 2 3 4 1 O 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 O -0.293983 0.000000 2 C 0.234820 0.000000 3 H 0.029582 0.000000 4 H 0.029582 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 O -0.293983 0.000000 2 C 0.293983 0.000000 Electronic spatial extent (au): = 60.0339 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.6569 Tot= 2.6569 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.5110 YY= -11.4286 ZZ= -11.8398 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0822 YY= 0.1645 ZZ= -0.2467 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.3691 XYY= 0.0000 XXY= 0.0000 XXZ= 0.6910 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3186 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.5424 YYYY= -17.4386 ZZZZ= -43.3234 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.7989 XXZZ= -8.8252 YYZZ= -9.5438 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.134515218966D+01 E-N=-3.311676594490D+02 KE= 1.137162491025D+02 Symmetry A1 KE= 1.035731002903D+02 Symmetry A2 KE= 2.427644141146D-35 Symmetry B1 KE= 3.473280760654D+00 Symmetry B2 KE= 6.669868051611D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -20.576619 29.202183 2 (A1)--O -11.346499 16.030943 3 (A1)--O -1.407803 2.721796 4 (A1)--O -0.863362 1.615222 5 (B2)--O -0.686579 1.341017 6 (A1)--O -0.648590 2.216406 7 (B1)--O -0.532217 1.736640 8 (B2)--O -0.434233 1.993917 9 (B1)--V 0.137110 1.509539 10 (A1)--V 0.188390 0.665820 11 (B2)--V 0.258497 0.695815 12 (A1)--V 0.360505 1.008924 13 (B1)--V 0.668514 2.051859 14 (A1)--V 0.670065 1.513692 15 (B2)--V 0.734138 1.519441 16 (B2)--V 0.812797 2.119631 17 (A1)--V 0.902774 2.824259 18 (A1)--V 0.971281 2.536755 19 (A1)--V 1.107291 2.430258 20 (A2)--V 1.156638 1.710188 21 (B1)--V 1.291282 3.679356 22 (B2)--V 1.325051 3.122171 23 (B1)--V 1.411702 2.088531 24 (A1)--V 1.670977 2.354413 25 (B2)--V 1.694008 2.224187 26 (A1)--V 1.839648 3.432415 27 (B1)--V 1.948873 2.590425 28 (B2)--V 1.950209 2.970513 29 (A1)--V 1.979662 3.846611 30 (A2)--V 1.994692 2.489157 31 (A1)--V 2.568881 3.932186 32 (B2)--V 2.665377 4.418199 33 (A1)--V 2.739938 4.373558 34 (A2)--V 3.044073 4.216056 35 (A1)--V 3.166464 4.485874 36 (B1)--V 3.429570 4.698998 37 (B2)--V 3.724875 4.956272 38 (A1)--V 3.842501 5.646690 Total kinetic energy from orbitals= 1.137162491025D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 O(17) 0.00000 0.00000 0.00000 0.00000 2 C(13) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 4 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 27 13:37:59 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\C1H2O1\LOOS\27-Mar-2019 \0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\ \0,1\O\C,1,1.19995954\H,2,1.1108676,1,122.47953272\H,2,1.1108676,1,122 .47953272,3,180.,0\\Version=ES64L-G09RevD.01\State=1-A1\HF=-113.876455 \MP2=-114.1973985\MP3=-114.2055165\PUHF=-113.876455\PMP2-0=-114.197398 5\MP4SDQ=-114.2133802\CCSD=-114.2128778\CCSD(T)=-114.2228127\RMSD=3.58 7e-09\PG=C02V [C2(C1O1),SGV(H2)]\\@ A MAN SHOULD NEVER BE ASHAMED TO OWN HE HAS BEEN IN THE WRONG WHICH IS BUT SAYING IN OTHER WORDS, THAT HE IS WISER TODAY THAN HE WAS YESTERDAY. -- JONATHAN SWIFT Job cpu time: 0 days 0 hours 1 minutes 4.1 seconds. File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 13:37:59 2019.