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/41496/Gau-39902.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39903. 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 25-Mar-2019 ****************************************** ------------------------------------- #p ROCCSD(T) 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=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Mon Mar 25 23:56:08 2019, MaxMem= 0 cpu: 0.1 (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 Mon Mar 25 23:56:08 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 Mon Mar 25 23:56:08 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: 2 primitive shells out of 32 were deleted. AO basis set (Overlap normalization): Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.224575418368 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 P 3 bf 4 - 6 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 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.224575418368 0.2753000000D+00 0.1000000000D+01 Atom O1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.224575418368 0.1185000000D+01 0.1000000000D+01 Atom H2 Shell 7 S 3 bf 15 - 15 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 8 S 1 bf 16 - 16 0.000000000000 1.429920183864 -0.898301673472 0.1220000000D+00 0.1000000000D+01 Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 1.429920183864 -0.898301673472 0.7270000000D+00 0.1000000000D+01 Atom H3 Shell 10 S 3 bf 20 - 20 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 11 S 1 bf 21 - 21 0.000000000000 -1.429920183864 -0.898301673472 0.1220000000D+00 0.1000000000D+01 Atom H3 Shell 12 P 1 bf 22 - 24 0.000000000000 -1.429920183864 -0.898301673472 0.7270000000D+00 0.1000000000D+01 There are 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 11 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 24 basis functions, 47 primitive gaussians, 25 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 Mon Mar 25 23:56:08 2019, MaxMem= 33554432 cpu: 0.0 (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= 24 RedAO= T EigKep= 5.44D-02 NBF= 11 2 4 7 NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 4 7 Leave Link 302 at Mon Mar 25 23:56:08 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Mar 25 23:56:08 2019, MaxMem= 33554432 cpu: 0.0 (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= -76.1138852111947 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Leave Link 401 at Mon Mar 25 23:56:08 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=899017. IVT= 20839 IEndB= 20839 NGot= 33554432 MDV= 33507476 LenX= 33507476 LenY= 33506410 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= 300 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -75.9429430012041 DIIS: error= 7.80D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -75.9429430012041 IErMin= 1 ErrMin= 7.80D-02 ErrMax= 7.80D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-01 BMatP= 1.24D-01 IDIUse=3 WtCom= 2.20D-01 WtEn= 7.80D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.556 Goal= None Shift= 0.000 GapD= 0.556 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=1.18D-02 MaxDP=1.18D-01 OVMax= 1.27D-01 Cycle 2 Pass 1 IDiag 1: E= -75.9997559704800 Delta-E= -0.056812969276 Rises=F Damp=F DIIS: error= 4.92D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -75.9997559704800 IErMin= 2 ErrMin= 4.92D-02 ErrMax= 4.92D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-02 BMatP= 1.24D-01 IDIUse=3 WtCom= 5.08D-01 WtEn= 4.92D-01 Coeff-Com: 0.350D+00 0.650D+00 Coeff-En: 0.955D-01 0.905D+00 Coeff: 0.225D+00 0.775D+00 Gap= 0.700 Goal= None Shift= 0.000 RMSDP=5.47D-03 MaxDP=5.69D-02 DE=-5.68D-02 OVMax= 4.87D-02 Cycle 3 Pass 1 IDiag 1: E= -76.0250573882485 Delta-E= -0.025301417768 Rises=F Damp=F DIIS: error= 1.09D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -76.0250573882485 IErMin= 3 ErrMin= 1.09D-02 ErrMax= 1.09D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-03 BMatP= 3.97D-02 IDIUse=3 WtCom= 8.91D-01 WtEn= 1.09D-01 Coeff-Com: -0.348D-01 0.142D+00 0.893D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.310D-01 0.126D+00 0.905D+00 Gap= 0.674 Goal= None Shift= 0.000 RMSDP=1.09D-03 MaxDP=1.08D-02 DE=-2.53D-02 OVMax= 1.24D-02 Cycle 4 Pass 1 IDiag 1: E= -76.0265068769721 Delta-E= -0.001449488724 Rises=F Damp=F DIIS: error= 1.34D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -76.0265068769721 IErMin= 4 ErrMin= 1.34D-03 ErrMax= 1.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-05 BMatP= 1.98D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.34D-02 Coeff-Com: 0.735D-02-0.681D-01-0.259D+00 0.132D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.725D-02-0.672D-01-0.255D+00 0.132D+01 Gap= 0.677 Goal= None Shift= 0.000 RMSDP=1.58D-04 MaxDP=1.87D-03 DE=-1.45D-03 OVMax= 1.70D-03 Cycle 5 Pass 1 IDiag 1: E= -76.0265258048151 Delta-E= -0.000018927843 Rises=F Damp=F DIIS: error= 1.53D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -76.0265258048151 IErMin= 5 ErrMin= 1.53D-04 ErrMax= 1.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-07 BMatP= 1.75D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03 Coeff-Com: -0.722D-04 0.567D-02 0.139D-01-0.217D+00 0.120D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.721D-04 0.566D-02 0.139D-01-0.216D+00 0.120D+01 Gap= 0.678 Goal= None Shift= 0.000 RMSDP=3.22D-05 MaxDP=2.88D-04 DE=-1.89D-05 OVMax= 4.14D-04 Cycle 6 Pass 1 IDiag 1: E= -76.0265262498658 Delta-E= -0.000000445051 Rises=F Damp=F DIIS: error= 2.59D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -76.0265262498658 IErMin= 6 ErrMin= 2.59D-05 ErrMax= 2.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.81D-09 BMatP= 1.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.266D-03 0.170D-02 0.792D-02-0.185D-01-0.216D+00 0.123D+01 Coeff: -0.266D-03 0.170D-02 0.792D-02-0.185D-01-0.216D+00 0.123D+01 Gap= 0.678 Goal= None Shift= 0.000 RMSDP=7.41D-06 MaxDP=5.83D-05 DE=-4.45D-07 OVMax= 9.82D-05 Cycle 7 Pass 1 IDiag 1: E= -76.0265262679069 Delta-E= -0.000000018041 Rises=F Damp=F DIIS: error= 4.09D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -76.0265262679069 IErMin= 7 ErrMin= 4.09D-06 ErrMax= 4.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-10 BMatP= 6.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-03-0.891D-03-0.370D-02 0.157D-01 0.483D-01-0.486D+00 Coeff-Com: 0.143D+01 Coeff: 0.106D-03-0.891D-03-0.370D-02 0.157D-01 0.483D-01-0.486D+00 Coeff: 0.143D+01 Gap= 0.678 Goal= None Shift= 0.000 RMSDP=1.23D-06 MaxDP=1.41D-05 DE=-1.80D-08 OVMax= 1.78D-05 Cycle 8 Pass 1 IDiag 1: E= -76.0265262686691 Delta-E= -0.000000000762 Rises=F Damp=F DIIS: error= 9.06D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -76.0265262686691 IErMin= 8 ErrMin= 9.06D-07 ErrMax= 9.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.34D-12 BMatP= 2.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.220D-04 0.217D-03 0.854D-03-0.470D-02-0.302D-02 0.940D-01 Coeff-Com: -0.423D+00 0.134D+01 Coeff: -0.220D-04 0.217D-03 0.854D-03-0.470D-02-0.302D-02 0.940D-01 Coeff: -0.423D+00 0.134D+01 Gap= 0.678 Goal= None Shift= 0.000 RMSDP=2.17D-07 MaxDP=1.70D-06 DE=-7.62D-10 OVMax= 2.91D-06 Cycle 9 Pass 1 IDiag 1: E= -76.0265262686904 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 7.87D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -76.0265262686904 IErMin= 9 ErrMin= 7.87D-08 ErrMax= 7.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-13 BMatP= 8.34D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D-05-0.305D-04-0.114D-03 0.792D-03-0.483D-03-0.123D-01 Coeff-Com: 0.758D-01-0.353D+00 0.129D+01 Coeff: 0.255D-05-0.305D-04-0.114D-03 0.792D-03-0.483D-03-0.123D-01 Coeff: 0.758D-01-0.353D+00 0.129D+01 Gap= 0.678 Goal= None Shift= 0.000 RMSDP=3.25D-08 MaxDP=2.72D-07 DE=-2.13D-11 OVMax= 4.20D-07 Cycle 10 Pass 1 IDiag 1: E= -76.0265262686907 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.25D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -76.0265262686907 IErMin=10 ErrMin= 1.25D-08 ErrMax= 1.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-15 BMatP= 1.26D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-06 0.267D-05 0.924D-05-0.968D-04 0.204D-03 0.963D-03 Coeff-Com: -0.917D-02 0.506D-01-0.254D+00 0.121D+01 Coeff: -0.126D-06 0.267D-05 0.924D-05-0.968D-04 0.204D-03 0.963D-03 Coeff: -0.917D-02 0.506D-01-0.254D+00 0.121D+01 Gap= 0.678 Goal= None Shift= 0.000 RMSDP=3.91D-09 MaxDP=2.48D-08 DE=-3.69D-13 OVMax= 4.53D-08 SCF Done: E(ROHF) = -76.0265262687 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0007 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 7.597132524011D+01 PE=-1.990400412795D+02 EE= 3.789217325339D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Mon Mar 25 23:56:08 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 6.03D-05 Largest core mixing into a valence orbital is 1.71D-05 Largest valence mixing into a core orbital is 6.03D-05 Largest core mixing into a valence orbital is 1.71D-05 Range of M.O.s used for correlation: 2 24 NBasis= 24 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 23 NOA= 4 NOB= 4 NVA= 19 NVB= 19 Singles contribution to E2= -0.2564126025D-16 Leave Link 801 at Mon Mar 25 23:56:09 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= 4 LenV= 33378599 LASXX= 5298 LTotXX= 5298 LenRXX= 11694 LTotAB= 6396 MaxLAS= 23184 LenRXY= 0 NonZer= 16992 LenScr= 720896 LnRSAI= 23184 LnScr1= 720896 LExtra= 0 Total= 1476670 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 4. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 4 LenV= 33378599 LASXX= 5298 LTotXX= 5298 LenRXX= 9698 LTotAB= 4400 MaxLAS= 23184 LenRXY= 0 NonZer= 14996 LenScr= 720896 LnRSAI= 23184 LnScr1= 720896 LExtra= 0 Total= 1474674 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 4. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6295567342D-02 E2= -0.2539479595D-01 alpha-beta T2 = 0.3772028504D-01 E2= -0.1512622640D+00 beta-beta T2 = 0.6295567342D-02 E2= -0.2539479595D-01 ANorm= 0.1024847023D+01 E2 = -0.2020518558D+00 EUMP2 = -0.76228578124540D+02 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.76026526269D+02 E(PMP2)= -0.76228578125D+02 Leave Link 804 at Mon Mar 25 23:56:09 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 1 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=867704. 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= 300 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. MP4(R+Q)= 0.87622318D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 1.7158411D-02 conv= 1.00D-05. RLE energy= -0.2002554759 E3= -0.69497376D-02 EROMP3= -0.76235527862D+02 E4(SDQ)= -0.22944417D-02 ROMP4(SDQ)= -0.76237822304D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.20023936 E(Corr)= -76.226765630 NORM(A)= 0.10243829D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.5175747D-01 conv= 1.00D-05. RLE energy= -0.2010858288 DE(Corr)= -0.20700071 E(CORR)= -76.233526976 Delta=-6.76D-03 NORM(A)= 0.10245467D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.3762731D-01 conv= 1.00D-05. RLE energy= -0.2110965176 DE(Corr)= -0.20741294 E(CORR)= -76.233939205 Delta=-4.12D-04 NORM(A)= 0.10278477D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.2542058D-02 conv= 1.00D-05. RLE energy= -0.2132632479 DE(Corr)= -0.21129349 E(CORR)= -76.237819758 Delta=-3.88D-03 NORM(A)= 0.10289653D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.1878657D-02 conv= 1.00D-05. RLE energy= -0.2108945293 DE(Corr)= -0.21227911 E(CORR)= -76.238805376 Delta=-9.86D-04 NORM(A)= 0.10279232D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 9.6982334D-03 conv= 1.00D-05. RLE energy= -0.2116093789 DE(Corr)= -0.21131601 E(CORR)= -76.237842274 Delta= 9.63D-04 NORM(A)= 0.10282415D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.8307163D-04 conv= 1.00D-05. RLE energy= -0.2116123793 DE(Corr)= -0.21161326 E(CORR)= -76.238139531 Delta=-2.97D-04 NORM(A)= 0.10282433D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 5.1440484D-05 conv= 1.00D-05. RLE energy= -0.2116123545 DE(Corr)= -0.21161217 E(CORR)= -76.238138435 Delta= 1.10D-06 NORM(A)= 0.10282438D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.4639794D-05 conv= 1.00D-05. RLE energy= -0.2116123329 DE(Corr)= -0.21161238 E(CORR)= -76.238138647 Delta=-2.13D-07 NORM(A)= 0.10282439D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 3.5855734D-06 conv= 1.00D-05. RLE energy= -0.2116123330 DE(Corr)= -0.21161232 E(CORR)= -76.238138590 Delta= 5.70D-08 NORM(A)= 0.10282439D+01 CI/CC converged in 10 iterations to DelEn= 5.70D-08 Conv= 1.00D-07 ErrA1= 3.59D-06 Conv= 1.00D-05 Largest amplitude= 5.14D-02 Time for triples= 2.72 seconds. T4(CCSD)= -0.31510854D-02 T5(CCSD)= 0.94754238D-04 CCSD(T)= -0.76241194921D+02 Discarding MO integrals. Leave Link 913 at Mon Mar 25 23:56:20 2019, MaxMem= 33554432 cpu: 5.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -20.55172 -1.33487 -0.69520 -0.56731 -0.49309 Alpha virt. eigenvalues -- 0.18459 0.25563 0.78315 0.85336 1.16448 Alpha virt. eigenvalues -- 1.20011 1.25443 1.43803 1.47763 1.66933 Alpha virt. eigenvalues -- 1.86660 1.93423 2.43936 2.47973 3.28552 Alpha virt. eigenvalues -- 3.33113 3.50741 3.85460 4.14650 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -20.55172 -1.33487 -0.69520 -0.56731 -0.49309 1 1 O 1S 0.99710 -0.20857 0.00000 -0.07054 0.00000 2 2S 0.01525 0.44304 0.00000 0.15085 0.00000 3 3S -0.00269 0.37852 0.00000 0.35043 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.63144 5 4PY 0.00000 0.00000 0.48978 0.00000 0.00000 6 4PZ -0.00176 -0.07857 0.00000 0.54400 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.49571 8 5PY 0.00000 0.00000 0.22470 0.00000 0.00000 9 5PZ 0.00050 0.01259 0.00000 0.36368 0.00000 10 6D 0 0.00001 0.00134 0.00000 -0.01790 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01822 12 6D-1 0.00000 0.00000 -0.02674 0.00000 0.00000 13 6D+2 -0.00012 -0.00291 0.00000 0.00456 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 H 1S -0.00021 0.19198 0.32651 -0.20778 0.00000 16 2S 0.00042 0.01016 0.09136 -0.04134 0.00000 17 3PX 0.00000 0.00000 0.00000 0.00000 0.03094 18 3PY 0.00055 -0.03683 -0.02302 0.03191 0.00000 19 3PZ -0.00048 0.02067 0.03275 0.00709 0.00000 20 3 H 1S -0.00021 0.19198 -0.32651 -0.20778 0.00000 21 2S 0.00042 0.01016 -0.09136 -0.04134 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.03094 23 3PY -0.00055 0.03683 -0.02302 -0.03191 0.00000 24 3PZ -0.00048 0.02067 -0.03275 0.00709 0.00000 6 7 8 9 10 (A1)--V (B2)--V (B2)--V (A1)--V (A1)--V Eigenvalues -- 0.18459 0.25563 0.78315 0.85336 1.16448 1 1 O 1S -0.08451 0.00000 0.00000 0.04986 0.04940 2 2S 0.07152 0.00000 0.00000 -0.26026 -0.12098 3 3S 0.99622 0.00000 0.00000 0.33194 -0.73095 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 -0.28499 -0.26696 0.00000 0.00000 6 4PZ -0.19315 0.00000 0.00000 0.33566 -0.75126 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 -0.66990 -0.45267 0.00000 0.00000 9 5PZ -0.34084 0.00000 0.00000 -0.01509 1.27495 10 6D 0 0.00777 0.00000 0.00000 0.00254 -0.01367 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.02083 -0.11123 0.00000 0.00000 13 6D+2 -0.00967 0.00000 0.00000 -0.10602 -0.00851 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 H 1S -0.05907 0.02770 0.94394 0.78679 0.54680 16 2S -0.82658 1.43911 -0.69697 -0.55208 0.10850 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PY 0.01701 -0.02037 0.07269 0.29345 -0.07742 19 3PZ -0.01617 0.01667 -0.14948 -0.06326 0.25551 20 3 H 1S -0.05907 -0.02770 -0.94394 0.78679 0.54680 21 2S -0.82658 -1.43911 0.69697 -0.55208 0.10850 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.01701 -0.02037 0.07269 -0.29345 0.07742 24 3PZ -0.01617 -0.01667 0.14948 -0.06326 0.25551 11 12 13 14 15 (B1)--V (B2)--V (A1)--V (A2)--V (B1)--V Eigenvalues -- 1.20011 1.25443 1.43803 1.47763 1.66933 1 1 O 1S 0.00000 0.00000 0.03835 0.00000 0.00000 2 2S 0.00000 0.00000 -0.51526 0.00000 0.00000 3 3S 0.00000 0.00000 0.46033 0.00000 0.00000 4 4PX -0.96778 0.00000 0.00000 0.00000 -0.01078 5 4PY 0.00000 -0.73875 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 -0.13457 0.00000 0.00000 7 5PX 1.02106 0.00000 0.00000 0.00000 -0.63626 8 5PY 0.00000 1.75564 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.75542 0.00000 0.00000 10 6D 0 0.00000 0.00000 0.11818 0.00000 0.00000 11 6D+1 0.00316 0.00000 0.00000 0.00000 -0.16105 12 6D-1 0.00000 -0.04360 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00669 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.13224 0.00000 15 2 H 1S 0.00000 -0.37300 0.34614 0.00000 0.00000 16 2S 0.00000 -0.82034 -0.20185 0.00000 0.00000 17 3PX 0.01326 0.00000 0.00000 0.68581 0.76499 18 3PY 0.00000 0.29955 -0.34255 0.00000 0.00000 19 3PZ 0.00000 -0.18895 -0.53623 0.00000 0.00000 20 3 H 1S 0.00000 0.37300 0.34614 0.00000 0.00000 21 2S 0.00000 0.82034 -0.20185 0.00000 0.00000 22 3PX 0.01326 0.00000 0.00000 -0.68581 0.76499 23 3PY 0.00000 0.29955 0.34255 0.00000 0.00000 24 3PZ 0.00000 0.18895 -0.53623 0.00000 0.00000 16 17 18 19 20 (A1)--V (B2)--V (B2)--V (A1)--V (B1)--V Eigenvalues -- 1.86660 1.93423 2.43936 2.47973 3.28552 1 1 O 1S -0.00099 0.00000 0.00000 -0.05386 0.00000 2 2S -1.61224 0.00000 0.00000 0.71306 0.00000 3 3S 3.03176 0.00000 0.00000 0.79964 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.01376 5 4PY 0.00000 -0.00254 0.82983 0.00000 0.00000 6 4PZ -0.10350 0.00000 0.00000 -0.67095 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 -0.30964 8 5PY 0.00000 0.88567 0.14202 0.00000 0.00000 9 5PZ -0.96845 0.00000 0.00000 -0.18095 0.00000 10 6D 0 -0.11282 0.00000 0.00000 -0.05079 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 1.04233 12 6D-1 0.00000 0.02948 0.13526 0.00000 0.00000 13 6D+2 0.10905 0.00000 0.00000 0.21480 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 H 1S -0.82420 -0.37868 -0.28386 -0.47267 0.00000 16 2S -0.38706 -0.08949 -0.33106 -0.16098 0.00000 17 3PX 0.00000 0.00000 0.00000 0.00000 0.39646 18 3PY 0.36699 -0.46899 0.72550 0.73770 0.00000 19 3PZ 0.01090 -0.69582 -0.54865 -0.54399 0.00000 20 3 H 1S -0.82420 0.37868 0.28386 -0.47267 0.00000 21 2S -0.38706 0.08949 0.33106 -0.16098 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.39646 23 3PY -0.36699 -0.46899 0.72550 -0.73770 0.00000 24 3PZ 0.01090 0.69582 0.54865 -0.54399 0.00000 21 22 23 24 (A2)--V (A1)--V (A1)--V (B2)--V Eigenvalues -- 3.33113 3.50741 3.85460 4.14650 1 1 O 1S 0.00000 -0.01277 -0.06355 0.00000 2 2S 0.00000 -0.15330 -0.19988 0.00000 3 3S 0.00000 0.50666 2.26607 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 -0.45787 6 4PZ 0.00000 -0.00692 -0.39814 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 -1.13209 9 5PZ 0.00000 -0.51538 -0.93852 0.00000 10 6D 0 0.00000 1.07863 0.17394 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 1.32514 13 6D+2 0.00000 0.20922 -1.14966 0.00000 14 6D-2 1.06366 0.00000 0.00000 0.00000 15 2 H 1S 0.00000 -0.27961 -1.22996 1.07037 16 2S 0.00000 -0.03231 -0.19200 0.28736 17 3PX -0.36750 0.00000 0.00000 0.00000 18 3PY 0.00000 0.33796 0.62010 -0.59955 19 3PZ 0.00000 0.32002 -0.48590 0.49906 20 3 H 1S 0.00000 -0.27961 -1.22996 -1.07037 21 2S 0.00000 -0.03231 -0.19200 -0.28736 22 3PX 0.36750 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.33796 -0.62010 -0.59955 24 3PZ 0.00000 0.32002 -0.48590 -0.49906 Alpha Density Matrix: 1 2 3 4 5 1 1 O 1S 1.04268 2 2S -0.08784 0.21927 3 3S -0.10635 0.22052 0.26609 4 4PX 0.00000 0.00000 0.00000 0.39872 5 4PY 0.00000 0.00000 0.00000 0.00000 0.23989 6 4PZ -0.02374 0.04723 0.16090 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.31301 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.11005 9 5PZ -0.02778 0.06045 0.13221 0.00000 0.00000 10 6D 0 0.00100 -0.00211 -0.00577 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 -0.01150 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01310 13 6D+2 0.00016 -0.00060 0.00050 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 H 1S -0.02560 0.05371 -0.00014 0.00000 0.15992 16 2S 0.00122 -0.00173 -0.01064 0.00000 0.04475 17 3PX 0.00000 0.00000 0.00000 0.01954 0.00000 18 3PY 0.00598 -0.01149 -0.00276 0.00000 -0.01128 19 3PZ -0.00529 0.01022 0.01031 0.00000 0.01604 20 3 H 1S -0.02560 0.05371 -0.00014 0.00000 -0.15992 21 2S 0.00122 -0.00173 -0.01064 0.00000 -0.04475 22 3PX 0.00000 0.00000 0.00000 0.01954 0.00000 23 3PY -0.00598 0.01149 0.00276 0.00000 -0.01128 24 3PZ -0.00529 0.01022 0.01031 0.00000 -0.01604 6 7 8 9 10 6 4PZ 0.30212 7 5PX 0.00000 0.24572 8 5PY 0.00000 0.00000 0.05049 9 5PZ 0.19685 0.00000 0.00000 0.13242 10 6D 0 -0.00984 0.00000 0.00000 -0.00649 0.00032 11 6D+1 0.00000 -0.00903 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 -0.00601 0.00000 0.00000 13 6D+2 0.00271 0.00000 0.00000 0.00162 -0.00009 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 H 1S -0.12811 0.00000 0.07337 -0.07315 0.00398 16 2S -0.02329 0.00000 0.02053 -0.01490 0.00075 17 3PX 0.00000 0.01534 0.00000 0.00000 0.00000 18 3PY 0.02025 0.00000 -0.00517 0.01114 -0.00062 19 3PZ 0.00223 0.00000 0.00736 0.00284 -0.00010 20 3 H 1S -0.12811 0.00000 -0.07337 -0.07315 0.00398 21 2S -0.02329 0.00000 -0.02053 -0.01490 0.00075 22 3PX 0.00000 0.01534 0.00000 0.00000 0.00000 23 3PY -0.02025 0.00000 -0.00517 -0.01114 0.00062 24 3PZ 0.00223 0.00000 -0.00736 0.00284 -0.00010 11 12 13 14 15 11 6D+1 0.00033 12 6D-1 0.00000 0.00071 13 6D+2 0.00000 0.00000 0.00003 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 H 1S 0.00000 -0.00873 -0.00151 0.00000 0.18664 16 2S 0.00000 -0.00244 -0.00022 0.00000 0.04037 17 3PX -0.00056 0.00000 0.00000 0.00000 0.00000 18 3PY 0.00000 0.00062 0.00025 0.00000 -0.02122 19 3PZ 0.00000 -0.00088 -0.00003 0.00000 0.01319 20 3 H 1S 0.00000 0.00873 -0.00151 0.00000 -0.02658 21 2S 0.00000 0.00244 -0.00022 0.00000 -0.01929 22 3PX -0.00056 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00062 -0.00025 0.00000 0.00618 24 3PZ 0.00000 0.00088 -0.00003 0.00000 -0.00820 16 17 18 19 20 16 2S 0.01016 17 3PX 0.00000 0.00096 18 3PY -0.00380 0.00000 0.00291 19 3PZ 0.00291 0.00000 -0.00129 0.00155 20 3 H 1S -0.01929 0.00000 -0.00618 -0.00820 0.18664 21 2S -0.00654 0.00000 0.00041 -0.00308 0.04037 22 3PX 0.00000 0.00096 0.00000 0.00000 0.00000 23 3PY -0.00041 0.00000 -0.00184 -0.00022 0.02122 24 3PZ -0.00308 0.00000 0.00022 -0.00059 0.01319 21 22 23 24 21 2S 0.01016 22 3PX 0.00000 0.00096 23 3PY 0.00380 0.00000 0.00291 24 3PZ 0.00291 0.00000 0.00129 0.00155 Beta Density Matrix: 1 2 3 4 5 1 1 O 1S 1.04268 2 2S -0.08784 0.21927 3 3S -0.10635 0.22052 0.26609 4 4PX 0.00000 0.00000 0.00000 0.39872 5 4PY 0.00000 0.00000 0.00000 0.00000 0.23989 6 4PZ -0.02374 0.04723 0.16090 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.31301 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.11005 9 5PZ -0.02778 0.06045 0.13221 0.00000 0.00000 10 6D 0 0.00100 -0.00211 -0.00577 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 -0.01150 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01310 13 6D+2 0.00016 -0.00060 0.00050 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 H 1S -0.02560 0.05371 -0.00014 0.00000 0.15992 16 2S 0.00122 -0.00173 -0.01064 0.00000 0.04475 17 3PX 0.00000 0.00000 0.00000 0.01954 0.00000 18 3PY 0.00598 -0.01149 -0.00276 0.00000 -0.01128 19 3PZ -0.00529 0.01022 0.01031 0.00000 0.01604 20 3 H 1S -0.02560 0.05371 -0.00014 0.00000 -0.15992 21 2S 0.00122 -0.00173 -0.01064 0.00000 -0.04475 22 3PX 0.00000 0.00000 0.00000 0.01954 0.00000 23 3PY -0.00598 0.01149 0.00276 0.00000 -0.01128 24 3PZ -0.00529 0.01022 0.01031 0.00000 -0.01604 6 7 8 9 10 6 4PZ 0.30212 7 5PX 0.00000 0.24572 8 5PY 0.00000 0.00000 0.05049 9 5PZ 0.19685 0.00000 0.00000 0.13242 10 6D 0 -0.00984 0.00000 0.00000 -0.00649 0.00032 11 6D+1 0.00000 -0.00903 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 -0.00601 0.00000 0.00000 13 6D+2 0.00271 0.00000 0.00000 0.00162 -0.00009 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 H 1S -0.12811 0.00000 0.07337 -0.07315 0.00398 16 2S -0.02329 0.00000 0.02053 -0.01490 0.00075 17 3PX 0.00000 0.01534 0.00000 0.00000 0.00000 18 3PY 0.02025 0.00000 -0.00517 0.01114 -0.00062 19 3PZ 0.00223 0.00000 0.00736 0.00284 -0.00010 20 3 H 1S -0.12811 0.00000 -0.07337 -0.07315 0.00398 21 2S -0.02329 0.00000 -0.02053 -0.01490 0.00075 22 3PX 0.00000 0.01534 0.00000 0.00000 0.00000 23 3PY -0.02025 0.00000 -0.00517 -0.01114 0.00062 24 3PZ 0.00223 0.00000 -0.00736 0.00284 -0.00010 11 12 13 14 15 11 6D+1 0.00033 12 6D-1 0.00000 0.00071 13 6D+2 0.00000 0.00000 0.00003 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 H 1S 0.00000 -0.00873 -0.00151 0.00000 0.18664 16 2S 0.00000 -0.00244 -0.00022 0.00000 0.04037 17 3PX -0.00056 0.00000 0.00000 0.00000 0.00000 18 3PY 0.00000 0.00062 0.00025 0.00000 -0.02122 19 3PZ 0.00000 -0.00088 -0.00003 0.00000 0.01319 20 3 H 1S 0.00000 0.00873 -0.00151 0.00000 -0.02658 21 2S 0.00000 0.00244 -0.00022 0.00000 -0.01929 22 3PX -0.00056 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00062 -0.00025 0.00000 0.00618 24 3PZ 0.00000 0.00088 -0.00003 0.00000 -0.00820 16 17 18 19 20 16 2S 0.01016 17 3PX 0.00000 0.00096 18 3PY -0.00380 0.00000 0.00291 19 3PZ 0.00291 0.00000 -0.00129 0.00155 20 3 H 1S -0.01929 0.00000 -0.00618 -0.00820 0.18664 21 2S -0.00654 0.00000 0.00041 -0.00308 0.04037 22 3PX 0.00000 0.00096 0.00000 0.00000 0.00000 23 3PY -0.00041 0.00000 -0.00184 -0.00022 0.02122 24 3PZ -0.00308 0.00000 0.00022 -0.00059 0.01319 21 22 23 24 21 2S 0.01016 22 3PX 0.00000 0.00096 23 3PY 0.00380 0.00000 0.00291 24 3PZ 0.00291 0.00000 0.00129 0.00155 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.08537 2 2S -0.03956 0.43855 3 3S -0.03910 0.34941 0.53218 4 4PX 0.00000 0.00000 0.00000 0.79744 5 4PY 0.00000 0.00000 0.00000 0.00000 0.47977 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.31381 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.11033 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6D 0 0.00000 0.00000 0.00000 0.00000 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 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 H 1S -0.00252 0.03179 -0.00014 0.00000 0.07042 16 2S 0.00016 -0.00122 -0.01375 0.00000 0.00748 17 3PX 0.00000 0.00000 0.00000 0.00754 0.00000 18 3PY -0.00097 0.00810 0.00170 0.00000 0.00364 19 3PZ -0.00067 0.00566 0.00498 0.00000 0.00893 20 3 H 1S -0.00252 0.03179 -0.00014 0.00000 0.07042 21 2S 0.00016 -0.00122 -0.01375 0.00000 0.00748 22 3PX 0.00000 0.00000 0.00000 0.00754 0.00000 23 3PY -0.00097 0.00810 0.00170 0.00000 0.00364 24 3PZ -0.00067 0.00566 0.00498 0.00000 0.00893 6 7 8 9 10 6 4PZ 0.60423 7 5PX 0.00000 0.49145 8 5PY 0.00000 0.00000 0.10098 9 5PZ 0.19735 0.00000 0.00000 0.26484 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00064 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 H 1S 0.04430 0.00000 0.07176 0.05618 0.00013 16 2S 0.00306 0.00000 0.01268 0.00723 0.00000 17 3PX 0.00000 0.01194 0.00000 0.00000 0.00000 18 3PY 0.01127 0.00000 -0.00074 0.00556 0.00022 19 3PZ -0.00011 0.00000 0.00367 0.00110 0.00004 20 3 H 1S 0.04430 0.00000 0.07176 0.05618 0.00013 21 2S 0.00306 0.00000 0.01268 0.00723 0.00000 22 3PX 0.00000 0.01194 0.00000 0.00000 0.00000 23 3PY 0.01127 0.00000 -0.00074 0.00556 0.00022 24 3PZ -0.00011 0.00000 0.00367 0.00110 0.00004 11 12 13 14 15 11 6D+1 0.00066 12 6D-1 0.00000 0.00143 13 6D+2 0.00000 0.00000 0.00006 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 H 1S 0.00000 0.00337 0.00037 0.00000 0.37328 16 2S 0.00000 0.00010 0.00001 0.00000 0.05530 17 3PX 0.00022 0.00000 0.00000 0.00000 0.00000 18 3PY 0.00000 0.00020 -0.00001 0.00000 0.00000 19 3PZ 0.00000 0.00006 0.00001 0.00000 0.00000 20 3 H 1S 0.00000 0.00337 0.00037 0.00000 -0.00645 21 2S 0.00000 0.00010 0.00001 0.00000 -0.01188 22 3PX 0.00022 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00020 -0.00001 0.00000 0.00198 24 3PZ 0.00000 0.00006 0.00001 0.00000 0.00000 16 17 18 19 20 16 2S 0.02032 17 3PX 0.00000 0.00191 18 3PY 0.00000 0.00000 0.00581 19 3PZ 0.00000 0.00000 0.00000 0.00310 20 3 H 1S -0.01188 0.00000 0.00198 0.00000 0.37328 21 2S -0.00794 0.00000 -0.00014 0.00000 0.05530 22 3PX 0.00000 0.00010 0.00000 0.00000 0.00000 23 3PY -0.00014 0.00000 0.00093 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 21 22 23 24 21 2S 0.02032 22 3PX 0.00000 0.00191 23 3PY 0.00000 0.00000 0.00581 24 3PZ 0.00000 0.00000 0.00000 0.00310 Gross orbital populations: Total Alpha Beta Spin 1 1 O 1S 1.99870 0.99935 0.99935 0.00000 2 2S 0.83703 0.41852 0.41852 0.00000 3 3S 0.82806 0.41403 0.41403 0.00000 4 4PX 1.12634 0.56317 0.56317 0.00000 5 4PY 0.77103 0.38552 0.38552 0.00000 6 4PZ 0.91862 0.45931 0.45931 0.00000 7 5PX 0.82913 0.41456 0.41456 0.00000 8 5PY 0.38605 0.19302 0.19302 0.00000 9 5PZ 0.60233 0.30117 0.30117 0.00000 10 6D 0 0.00142 0.00071 0.00071 0.00000 11 6D+1 0.00110 0.00055 0.00055 0.00000 12 6D-1 0.00890 0.00445 0.00445 0.00000 13 6D+2 0.00081 0.00041 0.00041 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 H 1S 0.68789 0.34395 0.34395 0.00000 16 2S 0.07139 0.03570 0.03570 0.00000 17 3PX 0.02171 0.01086 0.01086 0.00000 18 3PY 0.03754 0.01877 0.01877 0.00000 19 3PZ 0.02669 0.01335 0.01335 0.00000 20 3 H 1S 0.68789 0.34395 0.34395 0.00000 21 2S 0.07139 0.03570 0.03570 0.00000 22 3PX 0.02171 0.01086 0.01086 0.00000 23 3PY 0.03754 0.01877 0.01877 0.00000 24 3PZ 0.02669 0.01335 0.01335 0.00000 Condensed to atoms (all electrons): 1 2 3 1 O 7.582098 0.363715 0.363715 2 H 0.363715 0.515016 -0.033495 3 H 0.363715 -0.033495 0.515016 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 -0.309528 0.000000 2 H 0.154764 0.000000 3 H 0.154764 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): = 18.7876 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.0731 Tot= 2.0731 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.0437 YY= -4.1463 ZZ= -5.8662 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3583 YY= 1.5391 ZZ= -0.1808 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2132 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2978 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.3044 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4.8625 YYYY= -5.5663 ZZZZ= -5.8686 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.0331 XXZZ= -1.8492 YYZZ= -1.5219 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.150016517281D+00 E-N=-1.990400414081D+02 KE= 7.597132524011D+01 Symmetry A1 KE= 6.793850989295D+01 Symmetry A2 KE= 8.170227451739D-35 Symmetry B1 KE= 4.559094420521D+00 Symmetry B2 KE= 3.473720926644D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -20.551721 29.201068 2 (A1)--O -1.334870 2.610809 3 (B2)--O -0.695195 1.736860 4 (A1)--O -0.567306 2.157377 5 (B1)--O -0.493092 2.279547 6 (A1)--V 0.184589 0.780333 7 (B2)--V 0.255626 0.765588 8 (B2)--V 0.783148 1.905075 9 (A1)--V 0.853355 2.253259 10 (A1)--V 1.164480 2.991427 11 (B1)--V 1.200112 3.672305 12 (B2)--V 1.254435 2.862656 13 (A1)--V 1.438027 2.213531 14 (A2)--V 1.477625 1.961740 15 (B1)--V 1.669327 2.112450 16 (A1)--V 1.866604 3.534609 17 (B2)--V 1.934235 2.326854 18 (B2)--V 2.439358 4.230031 19 (A1)--V 2.479735 4.459820 20 (B1)--V 3.285518 4.414196 21 (A2)--V 3.331133 4.485646 22 (A1)--V 3.507407 4.683211 23 (A1)--V 3.854598 5.415138 24 (B2)--V 4.146500 5.777930 Total kinetic energy from orbitals= 7.597132524011D+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 Mon Mar 25 23:56:20 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H2O1\LOOS\25-Mar-2019\0\ \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\O\H,1,0.96210248\H,1,0 .96210248,2,103.71685008\\Version=ES64L-G09RevD.01\State=1-A1\HF=-76.0 265263\MP2=-76.2285781\MP3=-76.2355279\PUHF=-76.0265263\PMP2-0=-76.228 5781\MP4SDQ=-76.2378223\CCSD=-76.2381386\CCSD(T)=-76.2411949\RMSD=3.90 7e-09\PG=C02V [C2(O1),SGV(H2)]\\@ I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 0 days 0 hours 0 minutes 6.4 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 25 23:56:20 2019.