Entering Gaussian System, Link 0=g09 Input=H2O.inp Output=H2O.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7265.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7266. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 5-Apr-2019 ****************************************** ----------------------------------------------------------------- #p ROCCSD(T,FreezeInnerNobleGasCore) 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=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Fri Apr 5 15:44:21 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O H 1 OH H 1 OH 2 HOH Variables: OH 0.9621 HOH 103.71685 NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 IAtWgt= 16 1 1 AtmWgt= 15.9949146 1.0078250 1.0078250 NucSpn= 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 AtZNuc= 8.0000000 1.0000000 1.0000000 Leave Link 101 at Fri Apr 5 15:44:21 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.962102 3 1 0 0.934663 0.000000 -0.228137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 H 0.962102 0.000000 3 H 0.962102 1.513362 0.000000 Stoichiometry H2O Framework group C2V[C2(O),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.118840 2 1 0 0.000000 0.756681 -0.475361 3 1 0 0.000000 -0.756681 -0.475361 --------------------------------------------------------------------- Rotational constants (GHZ): 799.6146733 437.9012675 282.9476917 Leave Link 202 at Fri Apr 5 15:44:21 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 2 primitive shells out of 39 were deleted. AO basis set (Overlap normalization): Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.224575418368 0.1172000000D+05 0.7118644339D-03 0.1759000000D+04 0.5485201992D-02 0.4008000000D+03 0.2790992963D-01 0.1137000000D+03 0.1051332075D+00 0.3703000000D+02 0.2840024898D+00 0.1327000000D+02 0.4516739459D+00 0.5025000000D+01 0.2732081255D+00 Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.224575418368 0.1172000000D+05 0.7690300460D-05 0.4008000000D+03 0.3134845790D-03 0.1137000000D+03 -0.2966148530D-02 0.3703000000D+02 -0.1087535430D-01 0.1327000000D+02 -0.1207538168D+00 0.5025000000D+01 -0.1062752639D+00 0.1013000000D+01 0.1095975478D+01 Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.224575418368 0.3023000000D+00 0.1000000000D+01 Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.224575418368 0.7896000000D-01 0.1000000000D+01 Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.224575418368 0.1770000000D+02 0.6267916628D-01 0.3854000000D+01 0.3335365659D+00 0.1046000000D+01 0.7412396416D+00 Atom O1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.224575418368 0.2753000000D+00 0.1000000000D+01 Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.224575418368 0.6856000000D-01 0.1000000000D+01 Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.224575418368 0.1185000000D+01 0.1000000000D+01 Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.224575418368 0.3320000000D+00 0.1000000000D+01 Atom H2 Shell 10 S 3 bf 24 - 24 0.000000000000 1.429920183864 -0.898301673472 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H2 Shell 11 S 1 bf 25 - 25 0.000000000000 1.429920183864 -0.898301673472 0.1220000000D+00 0.1000000000D+01 Atom H2 Shell 12 S 1 bf 26 - 26 0.000000000000 1.429920183864 -0.898301673472 0.2974000000D-01 0.1000000000D+01 Atom H2 Shell 13 P 1 bf 27 - 29 0.000000000000 1.429920183864 -0.898301673472 0.7270000000D+00 0.1000000000D+01 Atom H2 Shell 14 P 1 bf 30 - 32 0.000000000000 1.429920183864 -0.898301673472 0.1410000000D+00 0.1000000000D+01 Atom H3 Shell 15 S 3 bf 33 - 33 0.000000000000 -1.429920183864 -0.898301673472 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H3 Shell 16 S 1 bf 34 - 34 0.000000000000 -1.429920183864 -0.898301673472 0.1220000000D+00 0.1000000000D+01 Atom H3 Shell 17 S 1 bf 35 - 35 0.000000000000 -1.429920183864 -0.898301673472 0.2974000000D-01 0.1000000000D+01 Atom H3 Shell 18 P 1 bf 36 - 38 0.000000000000 -1.429920183864 -0.898301673472 0.7270000000D+00 0.1000000000D+01 Atom H3 Shell 19 P 1 bf 39 - 41 0.000000000000 -1.429920183864 -0.898301673472 0.1410000000D+00 0.1000000000D+01 There are 20 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 12 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 12 symmetry adapted basis functions of B2 symmetry. 41 basis functions, 65 primitive gaussians, 43 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.1500165173 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Fri Apr 5 15:44:21 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= 41 RedAO= T EigKep= 2.82D-03 NBF= 18 4 7 12 NBsUse= 41 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 7 12 Leave Link 302 at Fri Apr 5 15:44:22 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 5 15:44:22 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -76.1247990015993 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (A1) (B2) The electronic state of the initial guess is 1-A1. Leave Link 401 at Fri Apr 5 15:44:22 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=1235537. IVT= 24789 IEndB= 24789 NGot= 33554432 MDV= 33329397 LenX= 33329397 LenY= 33327107 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -75.9655260171301 DIIS: error= 5.33D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -75.9655260171301 IErMin= 1 ErrMin= 5.33D-02 ErrMax= 5.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-01 BMatP= 1.16D-01 IDIUse=3 WtCom= 4.67D-01 WtEn= 5.33D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.459 Goal= None Shift= 0.000 GapD= 0.459 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=6.24D-03 MaxDP=1.16D-01 OVMax= 1.19D-01 Cycle 2 Pass 1 IDiag 1: E= -76.0093037618102 Delta-E= -0.043777744680 Rises=F Damp=F DIIS: error= 4.17D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -76.0093037618102 IErMin= 2 ErrMin= 4.17D-02 ErrMax= 4.17D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-02 BMatP= 1.16D-01 IDIUse=3 WtCom= 5.83D-01 WtEn= 4.17D-01 Coeff-Com: 0.373D+00 0.627D+00 Coeff-En: 0.212D+00 0.788D+00 Coeff: 0.306D+00 0.694D+00 Gap= 0.562 Goal= None Shift= 0.000 RMSDP=2.94D-03 MaxDP=5.43D-02 DE=-4.38D-02 OVMax= 5.87D-02 Cycle 3 Pass 1 IDiag 1: E= -76.0401309718496 Delta-E= -0.030827210039 Rises=F Damp=F DIIS: error= 6.05D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -76.0401309718496 IErMin= 3 ErrMin= 6.05D-03 ErrMax= 6.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-03 BMatP= 4.49D-02 IDIUse=3 WtCom= 9.39D-01 WtEn= 6.05D-02 Coeff-Com: -0.379D-01 0.966D-01 0.941D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.356D-01 0.907D-01 0.945D+00 Gap= 0.543 Goal= None Shift= 0.000 RMSDP=4.82D-04 MaxDP=8.40D-03 DE=-3.08D-02 OVMax= 9.55D-03 Cycle 4 Pass 1 IDiag 1: E= -76.0410401003374 Delta-E= -0.000909128488 Rises=F Damp=F DIIS: error= 7.11D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -76.0410401003374 IErMin= 4 ErrMin= 7.11D-04 ErrMax= 7.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.79D-06 BMatP= 1.21D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.11D-03 Coeff-Com: 0.909D-02-0.461D-01-0.326D+00 0.136D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.902D-02-0.458D-01-0.324D+00 0.136D+01 Gap= 0.544 Goal= None Shift= 0.000 RMSDP=1.10D-04 MaxDP=1.22D-03 DE=-9.09D-04 OVMax= 2.13D-03 Cycle 5 Pass 1 IDiag 1: E= -76.0410581496109 Delta-E= -0.000018049274 Rises=F Damp=F DIIS: error= 1.75D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -76.0410581496109 IErMin= 5 ErrMin= 1.75D-04 ErrMax= 1.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-07 BMatP= 7.79D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.75D-03 Coeff-Com: -0.414D-03 0.522D-02 0.332D-01-0.309D+00 0.127D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.413D-03 0.521D-02 0.331D-01-0.308D+00 0.127D+01 Gap= 0.544 Goal= None Shift= 0.000 RMSDP=2.53D-05 MaxDP=3.83D-04 DE=-1.80D-05 OVMax= 5.16D-04 Cycle 6 Pass 1 IDiag 1: E= -76.0410590396192 Delta-E= -0.000000890008 Rises=F Damp=F DIIS: error= 3.23D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -76.0410590396192 IErMin= 6 ErrMin= 3.23D-05 ErrMax= 3.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 2.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.314D-03 0.119D-02 0.867D-02-0.120D-01-0.221D+00 0.122D+01 Coeff: -0.314D-03 0.119D-02 0.867D-02-0.120D-01-0.221D+00 0.122D+01 Gap= 0.545 Goal= None Shift= 0.000 RMSDP=4.11D-06 MaxDP=8.58D-05 DE=-8.90D-07 OVMax= 1.12D-04 Cycle 7 Pass 1 IDiag 1: E= -76.0410590721185 Delta-E= -0.000000032499 Rises=F Damp=F DIIS: error= 5.28D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -76.0410590721185 IErMin= 7 ErrMin= 5.28D-06 ErrMax= 5.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-10 BMatP= 1.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-03-0.670D-03-0.485D-02 0.221D-01 0.278D-02-0.358D+00 Coeff-Com: 0.134D+01 Coeff: 0.125D-03-0.670D-03-0.485D-02 0.221D-01 0.278D-02-0.358D+00 Coeff: 0.134D+01 Gap= 0.545 Goal= None Shift= 0.000 RMSDP=8.42D-07 MaxDP=1.59D-05 DE=-3.25D-08 OVMax= 2.35D-05 Cycle 8 Pass 1 IDiag 1: E= -76.0410590734612 Delta-E= -0.000000001343 Rises=F Damp=F DIIS: error= 8.36D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -76.0410590734612 IErMin= 8 ErrMin= 8.36D-07 ErrMax= 8.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-11 BMatP= 5.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.246D-04 0.148D-03 0.111D-02-0.621D-02 0.679D-02 0.672D-01 Coeff-Com: -0.411D+00 0.134D+01 Coeff: -0.246D-04 0.148D-03 0.111D-02-0.621D-02 0.679D-02 0.672D-01 Coeff: -0.411D+00 0.134D+01 Gap= 0.545 Goal= None Shift= 0.000 RMSDP=1.93D-07 MaxDP=2.53D-06 DE=-1.34D-09 OVMax= 3.60D-06 Cycle 9 Pass 1 IDiag 1: E= -76.0410590734968 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 9.69D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -76.0410590734968 IErMin= 9 ErrMin= 9.69D-08 ErrMax= 9.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-13 BMatP= 1.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.290D-05-0.195D-04-0.156D-03 0.106D-02-0.174D-02-0.918D-02 Coeff-Com: 0.789D-01-0.354D+00 0.129D+01 Coeff: 0.290D-05-0.195D-04-0.156D-03 0.106D-02-0.174D-02-0.918D-02 Coeff: 0.789D-01-0.354D+00 0.129D+01 Gap= 0.545 Goal= None Shift= 0.000 RMSDP=2.61D-08 MaxDP=2.70D-07 DE=-3.56D-11 OVMax= 4.26D-07 Cycle 10 Pass 1 IDiag 1: E= -76.0410590734974 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.93D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -76.0410590734974 IErMin=10 ErrMin= 2.93D-08 ErrMax= 2.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-14 BMatP= 2.63D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-06 0.163D-05 0.182D-04-0.190D-03 0.527D-03 0.683D-03 Coeff-Com: -0.141D-01 0.802D-01-0.472D+00 0.141D+01 Coeff: -0.136D-06 0.163D-05 0.182D-04-0.190D-03 0.527D-03 0.683D-03 Coeff: -0.141D-01 0.802D-01-0.472D+00 0.141D+01 Gap= 0.545 Goal= None Shift= 0.000 RMSDP=6.13D-09 MaxDP=5.82D-08 DE=-5.40D-13 OVMax= 1.37D-07 SCF Done: E(ROHF) = -76.0410590735 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0017 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.590924909450D+01 PE=-1.988038654184D+02 EE= 3.770354073308D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Fri Apr 5 15:44:22 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Range of M.O.s used for correlation: 1 41 NBasis= 41 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 41 NOA= 5 NOB= 5 NVA= 36 NVB= 36 Singles contribution to E2= -0.2716546777D-15 Leave Link 801 at Fri Apr 5 15:44:23 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 5 LenV= 33354805 LASXX= 40559 LTotXX= 40559 LenRXX= 85709 LTotAB= 45150 MaxLAS= 141655 LenRXY= 0 NonZer= 126268 LenScr= 720896 LnRSAI= 141655 LnScr1= 720896 LExtra= 0 Total= 1669156 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 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= 33354805 LASXX= 40559 LTotXX= 40559 LenRXX= 75284 LTotAB= 34725 MaxLAS= 141655 LenRXY= 0 NonZer= 115843 LenScr= 720896 LnRSAI= 141655 LnScr1= 720896 LExtra= 0 Total= 1658731 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 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 = 0.7775810259D-02 E2= -0.2839611902D-01 alpha-beta T2 = 0.4394910830D-01 E2= -0.1655104940D+00 beta-beta T2 = 0.7775810259D-02 E2= -0.2839611902D-01 ANorm= 0.1029320518D+01 E2 = -0.2223027320D+00 EUMP2 = -0.76263361805533D+02 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.76041059073D+02 E(PMP2)= -0.76263361806D+02 Leave Link 804 at Fri Apr 5 15:44:23 2019, MaxMem= 33554432 cpu: 0.3 (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=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= 70 NAB= 25 NAA= 10 NBB= 10. DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. MP4(R+Q)= 0.69919065D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 2.4410534D-02 conv= 1.00D-05. RLE energy= -0.2197986058 E3= -0.44592511D-02 EROMP3= -0.76267821057D+02 E4(SDQ)= -0.32331628D-02 ROMP4(SDQ)= -0.76271054219D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.21977008 E(Corr)= -76.260829150 NORM(A)= 0.10285724D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.7830008D-01 conv= 1.00D-05. RLE energy= -0.2204629414 DE(Corr)= -0.22398733 E(CORR)= -76.265046404 Delta=-4.22D-03 NORM(A)= 0.10286441D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.5400957D-01 conv= 1.00D-05. RLE energy= -0.2255962830 DE(Corr)= -0.22470757 E(CORR)= -76.265766640 Delta=-7.20D-04 NORM(A)= 0.10305376D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 7.5813115D-02 conv= 1.00D-05. RLE energy= -0.2359215429 DE(Corr)= -0.22726399 E(CORR)= -76.268323065 Delta=-2.56D-03 NORM(A)= 0.10379864D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.1329689D-01 conv= 1.00D-05. RLE energy= -0.2294835187 DE(Corr)= -0.23345714 E(CORR)= -76.274516209 Delta=-6.19D-03 NORM(A)= 0.10329013D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 6.9014028D-03 conv= 1.00D-05. RLE energy= -0.2297860227 DE(Corr)= -0.22956832 E(CORR)= -76.270627397 Delta= 3.89D-03 NORM(A)= 0.10331425D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 3.5406789D-04 conv= 1.00D-05. RLE energy= -0.2297862199 DE(Corr)= -0.22978836 E(CORR)= -76.270847435 Delta=-2.20D-04 NORM(A)= 0.10331470D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.1664591D-04 conv= 1.00D-05. RLE energy= -0.2297870370 DE(Corr)= -0.22978775 E(CORR)= -76.270846824 Delta= 6.11D-07 NORM(A)= 0.10331478D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 4.3416121D-05 conv= 1.00D-05. RLE energy= -0.2297869056 DE(Corr)= -0.22978670 E(CORR)= -76.270845772 Delta= 1.05D-06 NORM(A)= 0.10331482D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.3593628D-05 conv= 1.00D-05. RLE energy= -0.2297868579 DE(Corr)= -0.22978696 E(CORR)= -76.270846038 Delta=-2.66D-07 NORM(A)= 0.10331482D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 4.3217509D-06 conv= 1.00D-05. RLE energy= -0.2297868884 DE(Corr)= -0.22978687 E(CORR)= -76.270845939 Delta= 9.93D-08 NORM(A)= 0.10331482D+01 CI/CC converged in 11 iterations to DelEn= 9.93D-08 Conv= 1.00D-07 ErrA1= 4.32D-06 Conv= 1.00D-05 Largest amplitude= 3.47D-02 Time for triples= 10.22 seconds. T4(CCSD)= -0.56793284D-02 T5(CCSD)= 0.40568291D-03 CCSD(T)= -0.76276119585D+02 Discarding MO integrals. Leave Link 913 at Fri Apr 5 15:45:32 2019, MaxMem= 33554432 cpu: 13.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.57844 -1.35470 -0.71507 -0.58628 -0.50927 Alpha virt. eigenvalues -- 0.03529 0.05797 0.17399 0.19701 0.22241 Alpha virt. eigenvalues -- 0.23184 0.28896 0.33202 0.38589 0.40184 Alpha virt. eigenvalues -- 0.43191 0.53928 0.64716 0.65817 0.80756 Alpha virt. eigenvalues -- 0.93083 1.10227 1.11667 1.14841 1.30221 Alpha virt. eigenvalues -- 1.46442 1.48075 1.58305 2.00197 2.00666 Alpha virt. eigenvalues -- 2.10845 2.35723 2.47457 2.61908 2.71144 Alpha virt. eigenvalues -- 2.97219 3.67331 3.69019 3.70165 4.01626 Alpha virt. eigenvalues -- 4.30060 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -20.57844 -1.35470 -0.71507 -0.58628 -0.50927 1 1 O 1S 0.99719 -0.20880 0.00000 -0.06769 0.00000 2 2S 0.01629 0.44838 0.00000 0.15252 0.00000 3 3S -0.00723 0.37795 0.00000 0.31863 0.00000 4 4S -0.00448 0.05827 0.00000 0.07650 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.62870 6 5PY 0.00000 0.00000 0.49949 0.00000 0.00000 7 5PZ -0.00164 -0.07826 0.00000 0.54752 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.45032 9 6PY 0.00000 0.00000 0.19643 0.00000 0.00000 10 6PZ 0.00153 0.01813 0.00000 0.32286 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.06882 12 7PY 0.00000 0.00000 0.01932 0.00000 0.00000 13 7PZ 0.00067 -0.01141 0.00000 0.03860 0.00000 14 8D 0 0.00000 0.00289 0.00000 -0.01469 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01389 16 8D-1 0.00000 0.00000 -0.02860 0.00000 0.00000 17 8D+2 -0.00010 -0.00669 0.00000 0.00436 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00001 -0.00619 0.00000 -0.01575 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01936 21 9D-1 0.00000 0.00000 0.03050 0.00000 0.00000 22 9D+2 0.00027 0.01918 0.00000 -0.01120 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.00034 0.20440 0.34801 -0.21290 0.00000 25 2S 0.00357 -0.02599 0.08082 -0.05870 0.00000 26 3S 0.00032 -0.00200 -0.00460 -0.00360 0.00000 27 4PX 0.00000 0.00000 0.00000 0.00000 0.02601 28 4PY 0.00035 -0.03682 -0.02563 0.03096 0.00000 29 4PZ -0.00029 0.02248 0.03483 -0.00118 0.00000 30 5PX 0.00000 0.00000 0.00000 0.00000 0.01596 31 5PY -0.00118 0.00495 -0.00372 0.00207 0.00000 32 5PZ 0.00102 -0.00808 0.00121 0.01331 0.00000 33 3 H 1S 0.00034 0.20440 -0.34801 -0.21290 0.00000 34 2S 0.00357 -0.02599 -0.08082 -0.05870 0.00000 35 3S 0.00032 -0.00200 0.00460 -0.00360 0.00000 36 4PX 0.00000 0.00000 0.00000 0.00000 0.02601 37 4PY -0.00035 0.03682 -0.02563 -0.03096 0.00000 38 4PZ -0.00029 0.02248 -0.03483 -0.00118 0.00000 39 5PX 0.00000 0.00000 0.00000 0.00000 0.01596 40 5PY 0.00118 -0.00495 -0.00372 -0.00207 0.00000 41 5PZ 0.00102 -0.00808 -0.00121 0.01331 0.00000 6 7 8 9 10 (A1)--V (B2)--V (A1)--V (B1)--V (A1)--V Eigenvalues -- 0.03529 0.05797 0.17399 0.19701 0.22241 1 1 O 1S -0.02786 0.00000 0.00739 0.00000 0.06018 2 2S 0.05299 0.00000 -0.08298 0.00000 -0.18337 3 3S 0.21979 0.00000 0.36428 0.00000 -0.00864 4 4S 1.55160 0.00000 4.10568 0.00000 2.79966 5 5PX 0.00000 0.00000 0.00000 -0.17470 0.00000 6 5PY 0.00000 -0.06672 0.00000 0.00000 0.00000 7 5PZ -0.06032 0.00000 0.17849 0.00000 0.05393 8 6PX 0.00000 0.00000 0.00000 -0.24841 0.00000 9 6PY 0.00000 -0.13780 0.00000 0.00000 0.00000 10 6PZ -0.13295 0.00000 0.00746 0.00000 -0.16941 11 7PX 0.00000 0.00000 0.00000 1.43879 0.00000 12 7PY 0.00000 -0.82390 0.00000 0.00000 0.00000 13 7PZ -0.21535 0.00000 -1.91825 0.00000 0.51521 14 8D 0 0.00261 0.00000 -0.01131 0.00000 0.00764 15 8D+1 0.00000 0.00000 0.00000 0.01713 0.00000 16 8D-1 0.00000 0.00103 0.00000 0.00000 0.00000 17 8D+2 -0.00012 0.00000 0.00309 0.00000 -0.00357 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 -0.00149 0.00000 0.03915 0.00000 -0.04228 20 9D+1 0.00000 0.00000 0.00000 -0.05816 0.00000 21 9D-1 0.00000 0.01891 0.00000 0.00000 0.00000 22 9D+2 -0.01032 0.00000 -0.04877 0.00000 -0.03077 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S -0.01921 -0.00070 -0.01321 0.00000 0.04292 25 2S -0.47499 0.54455 -1.76961 0.00000 -0.42495 26 3S -0.83498 2.96450 -0.62773 0.00000 -0.67168 27 4PX 0.00000 0.00000 0.00000 0.00923 0.00000 28 4PY -0.00456 0.00071 0.03376 0.00000 0.01929 29 4PZ 0.00230 -0.00419 -0.02394 0.00000 -0.01133 30 5PX 0.00000 0.00000 0.00000 -0.27984 0.00000 31 5PY 0.08210 -0.10245 0.32872 0.00000 0.42312 32 5PZ -0.07754 0.12871 -0.16086 0.00000 -0.48031 33 3 H 1S -0.01921 0.00070 -0.01321 0.00000 0.04292 34 2S -0.47499 -0.54455 -1.76961 0.00000 -0.42495 35 3S -0.83498 -2.96450 -0.62773 0.00000 -0.67168 36 4PX 0.00000 0.00000 0.00000 0.00923 0.00000 37 4PY 0.00456 0.00071 -0.03376 0.00000 -0.01929 38 4PZ 0.00230 0.00419 -0.02394 0.00000 -0.01133 39 5PX 0.00000 0.00000 0.00000 -0.27984 0.00000 40 5PY -0.08210 -0.10245 -0.32872 0.00000 -0.42312 41 5PZ -0.07754 -0.12871 -0.16086 0.00000 -0.48031 11 12 13 14 15 (B2)--V (B2)--V (A1)--V (A2)--V (A1)--V Eigenvalues -- 0.23184 0.28896 0.33202 0.38589 0.40184 1 1 O 1S 0.00000 0.00000 -0.00931 0.00000 0.00622 2 2S 0.00000 0.00000 -0.00744 0.00000 -0.01560 3 3S 0.00000 0.00000 0.22352 0.00000 -0.01594 4 4S 0.00000 0.00000 4.33530 0.00000 4.41538 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY -0.16826 -0.22477 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 -0.09033 0.00000 -0.18865 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.25640 -0.27120 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 -0.23659 0.00000 -0.77439 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 3.09490 -0.89277 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 -0.59850 0.00000 -1.82506 14 8D 0 0.00000 0.00000 0.02487 0.00000 -0.01956 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00898 -0.01593 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.02498 0.00000 -0.00992 18 8D-2 0.00000 0.00000 0.00000 0.03917 0.00000 19 9D 0 0.00000 0.00000 -0.08581 0.00000 0.10435 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 -0.09980 0.06971 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 -0.10359 0.00000 0.01976 23 9D-2 0.00000 0.00000 0.00000 -0.12905 0.00000 24 2 H 1S -0.07879 0.12922 -0.11111 0.00000 -0.06257 25 2S -2.65822 0.96431 -2.34587 0.00000 -2.34775 26 3S -2.69318 -0.31210 -0.25318 0.00000 -0.28808 27 4PX 0.00000 0.00000 0.00000 0.00202 0.00000 28 4PY 0.03834 -0.01343 0.00945 0.00000 0.04879 29 4PZ -0.02237 -0.00019 -0.02919 0.00000 -0.00475 30 5PX 0.00000 0.00000 0.00000 1.14052 0.00000 31 5PY 0.59173 0.43307 -0.37798 0.00000 0.34743 32 5PZ -0.56090 -0.47804 -0.46888 0.00000 0.68693 33 3 H 1S 0.07879 -0.12922 -0.11111 0.00000 -0.06257 34 2S 2.65822 -0.96431 -2.34587 0.00000 -2.34775 35 3S 2.69318 0.31210 -0.25318 0.00000 -0.28808 36 4PX 0.00000 0.00000 0.00000 -0.00202 0.00000 37 4PY 0.03834 -0.01343 -0.00945 0.00000 -0.04879 38 4PZ 0.02237 0.00019 -0.02919 0.00000 -0.00475 39 5PX 0.00000 0.00000 0.00000 -1.14052 0.00000 40 5PY 0.59173 0.43307 0.37798 0.00000 -0.34743 41 5PZ 0.56090 0.47804 -0.46888 0.00000 0.68693 16 17 18 19 20 (B1)--V (B2)--V (A1)--V (B2)--V (B2)--V Eigenvalues -- 0.43191 0.53928 0.64716 0.65817 0.80756 1 1 O 1S 0.00000 0.00000 -0.11773 0.00000 0.00000 2 2S 0.00000 0.00000 0.03069 0.00000 0.00000 3 3S 0.00000 0.00000 2.79325 0.00000 0.00000 4 4S 0.00000 0.00000 5.84664 0.00000 0.00000 5 5PX -0.14977 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 -0.07950 0.00000 -0.27183 0.26268 7 5PZ 0.00000 0.00000 -0.20108 0.00000 0.00000 8 6PX -0.64930 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 -0.13197 0.00000 -1.79246 -0.39328 10 6PZ 0.00000 0.00000 -0.60936 0.00000 0.00000 11 7PX -1.15945 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 -1.91667 0.00000 -2.48327 -1.21704 13 7PZ 0.00000 0.00000 -0.69742 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00951 0.00000 0.00000 15 8D+1 -0.02360 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.01737 0.00000 0.02488 0.05723 17 8D+2 0.00000 0.00000 -0.00810 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 -0.00339 0.00000 0.00000 20 9D+1 0.07309 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 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-0.00003 0.00003 0.00000 0.00000 36 4PX 0.00069 0.00000 0.00000 0.00000 0.00014 37 4PY 0.00000 -0.00014 0.00012 0.00020 0.00000 38 4PZ 0.00000 0.00005 -0.00010 -0.00003 0.00000 39 5PX 0.00161 0.00000 0.00000 0.00000 0.00002 40 5PY 0.00000 -0.00009 0.00000 0.00000 0.00000 41 5PZ 0.00000 0.00001 0.00079 0.00003 0.00000 16 17 18 19 20 16 8D-1 0.00164 17 8D+2 0.00000 0.00013 18 8D-2 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00057 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00075 21 9D-1 -0.00090 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 -0.00018 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.00385 0.00057 0.00000 0.00014 0.00000 25 2S 0.00009 0.00000 0.00000 0.00002 0.00000 26 3S 0.00000 0.00000 0.00000 0.00000 0.00000 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00035 28 4PY 0.00024 -0.00001 0.00000 0.00015 0.00000 29 4PZ 0.00007 0.00006 0.00000 0.00009 0.00000 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00014 31 5PY -0.00001 0.00000 0.00000 0.00002 0.00000 32 5PZ 0.00000 0.00000 0.00000 0.00008 0.00000 33 3 H 1S 0.00385 0.00057 0.00000 0.00014 0.00000 34 2S 0.00009 0.00000 0.00000 0.00002 0.00000 35 3S 0.00000 0.00000 0.00000 0.00000 0.00000 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00035 37 4PY 0.00024 -0.00001 0.00000 0.00015 0.00000 38 4PZ 0.00007 0.00006 0.00000 0.00009 0.00000 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00014 40 5PY -0.00001 0.00000 0.00000 0.00002 0.00000 41 5PZ 0.00000 0.00000 0.00000 0.00008 0.00000 21 22 23 24 25 21 9D-1 0.00186 22 9D+2 0.00000 0.00099 23 9D-2 0.00000 0.00000 0.00000 24 2 H 1S -0.00822 -0.00311 0.00000 0.41644 25 2S -0.00047 -0.00002 0.00000 0.04837 0.02133 26 3S 0.00000 0.00000 0.00000 -0.00075 -0.00015 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PY 0.00004 0.00050 0.00000 0.00000 0.00000 29 4PZ 0.00040 -0.00014 0.00000 0.00000 0.00000 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PY 0.00003 -0.00003 0.00000 0.00000 0.00000 32 5PZ 0.00002 0.00003 0.00000 0.00000 0.00000 33 3 H 1S -0.00822 -0.00311 0.00000 -0.00825 -0.01289 34 2S -0.00047 -0.00002 0.00000 -0.01289 -0.00291 35 3S 0.00000 0.00000 0.00000 0.00095 0.00074 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PY 0.00004 0.00050 0.00000 0.00166 -0.00042 38 4PZ 0.00040 -0.00014 0.00000 0.00000 0.00000 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PY 0.00003 -0.00003 0.00000 -0.00185 -0.00005 41 5PZ 0.00002 0.00003 0.00000 0.00000 0.00000 26 27 28 29 30 26 3S 0.00008 27 4PX 0.00000 0.00135 28 4PY 0.00000 0.00000 0.00594 29 4PZ 0.00000 0.00000 0.00000 0.00344 30 5PX 0.00000 0.00039 0.00000 0.00000 0.00051 31 5PY 0.00000 0.00000 -0.00002 0.00000 0.00000 32 5PZ 0.00000 0.00000 0.00000 -0.00015 0.00000 33 3 H 1S 0.00095 0.00000 0.00166 0.00000 0.00000 34 2S 0.00074 0.00000 -0.00042 0.00000 0.00000 35 3S -0.00001 0.00000 0.00001 0.00000 0.00000 36 4PX 0.00000 0.00007 0.00000 0.00000 0.00015 37 4PY 0.00001 0.00000 0.00084 0.00000 0.00000 38 4PZ 0.00000 0.00000 0.00000 -0.00007 0.00000 39 5PX 0.00000 0.00015 0.00000 0.00000 0.00029 40 5PY 0.00001 0.00000 -0.00007 0.00000 0.00000 41 5PZ 0.00000 0.00000 0.00000 -0.00009 0.00000 31 32 33 34 35 31 5PY 0.00009 32 5PZ 0.00000 0.00049 33 3 H 1S -0.00185 0.00000 0.41644 34 2S -0.00005 0.00000 0.04837 0.02133 35 3S 0.00001 0.00000 -0.00075 -0.00015 0.00008 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 -0.00009 0.00000 0.00000 0.00000 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 5PZ 0.00000 0.00027 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PX 0.00135 37 4PY 0.00000 0.00594 38 4PZ 0.00000 0.00000 0.00344 39 5PX 0.00039 0.00000 0.00000 0.00051 40 5PY 0.00000 -0.00002 0.00000 0.00000 0.00009 41 5PZ 0.00000 0.00000 -0.00015 0.00000 0.00000 41 41 5PZ 0.00049 Gross orbital populations: Total Alpha Beta Spin 1 1 O 1S 1.99888 0.99944 0.99944 0.00000 2 2S 0.84656 0.42328 0.42328 0.00000 3 3S 0.81387 0.40693 0.40693 0.00000 4 4S 0.08394 0.04197 0.04197 0.00000 5 5PX 1.10569 0.55285 0.55285 0.00000 6 5PY 0.79348 0.39674 0.39674 0.00000 7 5PZ 0.91954 0.45977 0.45977 0.00000 8 6PX 0.76145 0.38072 0.38072 0.00000 9 6PY 0.33738 0.16869 0.16869 0.00000 10 6PZ 0.53593 0.26796 0.26796 0.00000 11 7PX 0.06075 0.03038 0.03038 0.00000 12 7PY 0.01701 0.00850 0.00850 0.00000 13 7PZ 0.03619 0.01810 0.01810 0.00000 14 8D 0 0.00130 0.00065 0.00065 0.00000 15 8D+1 0.00099 0.00049 0.00049 0.00000 16 8D-1 0.00922 0.00461 0.00461 0.00000 17 8D+2 0.00116 0.00058 0.00058 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00178 0.00089 0.00089 0.00000 20 9D+1 0.00200 0.00100 0.00100 0.00000 21 9D-1 -0.01545 -0.00773 -0.00773 0.00000 22 9D+2 -0.00476 -0.00238 -0.00238 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.72216 0.36108 0.36108 0.00000 25 2S 0.02629 0.01315 0.01315 0.00000 26 3S -0.00172 -0.00086 -0.00086 0.00000 27 4PX 0.01857 0.00928 0.00928 0.00000 28 4PY 0.03792 0.01896 0.01896 0.00000 29 4PZ 0.02570 0.01285 0.01285 0.00000 30 5PX 0.01599 0.00799 0.00799 0.00000 31 5PY -0.00656 -0.00328 -0.00328 0.00000 32 5PZ 0.00820 0.00410 0.00410 0.00000 33 3 H 1S 0.72216 0.36108 0.36108 0.00000 34 2S 0.02629 0.01315 0.01315 0.00000 35 3S -0.00172 -0.00086 -0.00086 0.00000 36 4PX 0.01857 0.00928 0.00928 0.00000 37 4PY 0.03792 0.01896 0.01896 0.00000 38 4PZ 0.02570 0.01285 0.01285 0.00000 39 5PX 0.01599 0.00799 0.00799 0.00000 40 5PY -0.00656 -0.00328 -0.00328 0.00000 41 5PZ 0.00820 0.00410 0.00410 0.00000 Condensed to atoms (all electrons): 1 2 3 1 O 7.636941 0.334986 0.334986 2 H 0.334986 0.545033 -0.033476 3 H 0.334986 -0.033476 0.545033 Atomic-Atomic Spin Densities. 1 2 3 1 O 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 O -0.306913 0.000000 2 H 0.153457 0.000000 3 H 0.153457 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 O 0.000000 0.000000 Electronic spatial extent (au): = 19.5966 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.0155 Tot= 2.0155 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.5993 YY= -4.3027 ZZ= -6.2424 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5512 YY= 1.7455 ZZ= -0.1943 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2100 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2943 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.4009 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6.8257 YYYY= -6.0668 ZZZZ= -7.3556 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.4639 XXZZ= -2.4173 YYZZ= -1.8983 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.150016517281D+00 E-N=-1.988038656357D+02 KE= 7.590924909450D+01 Symmetry A1 KE= 6.791247440982D+01 Symmetry A2 KE= 7.195858820774D-34 Symmetry B1 KE= 4.445967710365D+00 Symmetry B2 KE= 3.550806974310D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -20.578439 29.199949 2 (A1)--O -1.354704 2.628188 3 (B2)--O -0.715073 1.775403 4 (A1)--O -0.586282 2.128100 5 (B1)--O -0.509270 2.222984 6 (A1)--V 0.035287 0.118711 7 (B2)--V 0.057973 0.093688 8 (A1)--V 0.173993 0.363396 9 (B1)--V 0.197007 0.351376 10 (A1)--V 0.222405 0.533150 11 (B2)--V 0.231836 0.369689 12 (B2)--V 0.288961 0.652900 13 (A1)--V 0.332023 0.454806 14 (A2)--V 0.385895 0.442703 15 (A1)--V 0.401845 0.655882 16 (B1)--V 0.431909 0.617084 17 (B2)--V 0.539281 0.615910 18 (A1)--V 0.647163 1.439789 19 (B2)--V 0.658170 1.081783 20 (B2)--V 0.807558 1.610686 21 (A1)--V 0.930835 1.466662 22 (B1)--V 1.102268 1.375548 23 (A1)--V 1.116673 1.414044 24 (A2)--V 1.148413 1.384405 25 (A1)--V 1.302212 2.403962 26 (B2)--V 1.464419 2.574650 27 (B1)--V 1.480746 3.832208 28 (A1)--V 1.583050 3.302846 29 (B2)--V 2.001973 2.546767 30 (A2)--V 2.006656 2.349277 31 (B1)--V 2.108453 2.456445 32 (A1)--V 2.357233 2.786692 33 (B2)--V 2.474567 4.376117 34 (A1)--V 2.619075 4.980550 35 (B2)--V 2.711442 3.786283 36 (A1)--V 2.972192 4.143300 37 (B1)--V 3.673314 4.884909 38 (A1)--V 3.690192 4.933238 39 (A2)--V 3.701647 4.930429 40 (A1)--V 4.016263 5.473832 41 (B2)--V 4.300598 5.885897 Total kinetic energy from orbitals= 7.590924909450D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 O(17) 0.00000 0.00000 0.00000 0.00000 2 H(1) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Apr 5 15:45:32 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\H2O1\LOOS\05-Apr-20 19\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprin t\\G2\\0,1\O\H,1,0.96210248\H,1,0.96210248,2,103.71685008\\Version=ES6 4L-G09RevD.01\State=1-A1\HF=-76.0410591\MP2=-76.2633618\MP3=-76.267821 1\PUHF=-76.0410591\PMP2-0=-76.2633618\MP4SDQ=-76.2710542\CCSD=-76.2708 459\CCSD(T)=-76.2761196\RMSD=6.131e-09\PG=C02V [C2(O1),SGV(H2)]\\@ THE PROMISED LAND ALWAYS LIES ON THE OTHER SIDE OF A WILDERNESS. -- HAVELOCK ELLIS Job cpu time: 0 days 0 hours 0 minutes 14.5 seconds. File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 5 15:45:32 2019.