Entering Gaussian System, Link 0=g09 Input=SO2.inp Output=SO2.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40018.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40019. 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 26-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 Tue Mar 26 00:05:55 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S O 1 SO O 1 SO 2 OSO Variables: SO 1.44255 OSO 119.22405 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= 32 16 16 AtmWgt= 31.9720718 15.9949146 15.9949146 NucSpn= 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 AtZNuc= 16.0000000 8.0000000 8.0000000 Leave Link 101 at Tue Mar 26 00:05:55 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 16 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.442554 3 8 0 1.258942 0.000000 -0.704292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 O 1.442554 0.000000 3 O 1.442554 2.488752 0.000000 Stoichiometry O2S Framework group C2V[C2(S),SGV(O2)] 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 16 0 0.000000 0.000000 0.364860 2 8 0 0.000000 1.244376 -0.364860 3 8 0 0.000000 -1.244376 -0.364860 --------------------------------------------------------------------- Rotational constants (GHZ): 59.3530840 10.2023937 8.7059071 Leave Link 202 at Tue Mar 26 00:05:56 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: 14 primitive shells out of 94 were deleted. AO basis set (Overlap normalization): Atom S1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.689485531503 0.1108000000D+06 0.2473264502D-03 0.1661000000D+05 0.1917849609D-02 0.3781000000D+04 0.9949164926D-02 0.1071000000D+04 0.4024606574D-01 0.3498000000D+03 0.1284272288D+00 0.1263000000D+03 0.3030281224D+00 0.4926000000D+02 0.4205361301D+00 0.2016000000D+02 0.2302228118D+00 0.5720000000D+01 0.2021310901D-01 Atom S1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.689485531503 0.3781000000D+04 -0.5704258203D-04 0.1071000000D+04 -0.1860388020D-03 0.3498000000D+03 -0.3427009259D-02 0.1263000000D+03 -0.1562304640D-01 0.4926000000D+02 -0.8130386109D-01 0.2016000000D+02 -0.5831059483D-01 0.5720000000D+01 0.5046764331D+00 0.2182000000D+01 0.5994579212D+00 Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.689485531503 0.3781000000D+04 -0.7060308248D-05 0.1071000000D+04 0.2628275250D-04 0.1263000000D+03 0.1430252033D-02 0.4926000000D+02 0.4150870042D-02 0.2016000000D+02 0.1071433285D-01 0.5720000000D+01 -0.1137041117D+00 0.2182000000D+01 -0.4134807352D+00 0.4327000000D+00 0.1219112878D+01 Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.689485531503 0.1570000000D+00 0.1000000000D+01 Atom S1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.689485531503 0.3997000000D+03 0.4492098529D-02 0.9419000000D+02 0.3429423432D-01 0.2975000000D+02 0.1448173162D+00 0.1077000000D+02 0.3552755390D+00 0.4119000000D+01 0.4613191954D+00 0.1625000000D+01 0.2056299248D+00 Atom S1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.689485531503 0.9419000000D+02 0.3591120971D-03 0.2975000000D+02 -0.2649934096D-02 0.1077000000D+02 -0.2500977796D-02 0.4119000000D+01 -0.4704960514D-01 0.1625000000D+01 0.1371651777D+00 0.4726000000D+00 0.9235408885D+00 Atom S1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.689485531503 0.1407000000D+00 0.1000000000D+01 Atom S1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.689485531503 0.4790000000D+00 0.1000000000D+01 Atom O2 Shell 9 S 7 bf 19 - 19 0.000000000000 2.351529695114 -0.689485531503 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 O2 Shell 10 S 7 bf 20 - 20 0.000000000000 2.351529695114 -0.689485531503 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 O2 Shell 11 S 1 bf 21 - 21 0.000000000000 2.351529695114 -0.689485531503 0.3023000000D+00 0.1000000000D+01 Atom O2 Shell 12 P 3 bf 22 - 24 0.000000000000 2.351529695114 -0.689485531503 0.1770000000D+02 0.6267916628D-01 0.3854000000D+01 0.3335365659D+00 0.1046000000D+01 0.7412396416D+00 Atom O2 Shell 13 P 1 bf 25 - 27 0.000000000000 2.351529695114 -0.689485531503 0.2753000000D+00 0.1000000000D+01 Atom O2 Shell 14 D 1 bf 28 - 32 0.000000000000 2.351529695114 -0.689485531503 0.1185000000D+01 0.1000000000D+01 Atom O3 Shell 15 S 7 bf 33 - 33 0.000000000000 -2.351529695114 -0.689485531503 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 O3 Shell 16 S 7 bf 34 - 34 0.000000000000 -2.351529695114 -0.689485531503 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 O3 Shell 17 S 1 bf 35 - 35 0.000000000000 -2.351529695114 -0.689485531503 0.3023000000D+00 0.1000000000D+01 Atom O3 Shell 18 P 3 bf 36 - 38 0.000000000000 -2.351529695114 -0.689485531503 0.1770000000D+02 0.6267916628D-01 0.3854000000D+01 0.3335365659D+00 0.1046000000D+01 0.7412396416D+00 Atom O3 Shell 19 P 1 bf 39 - 41 0.000000000000 -2.351529695114 -0.689485531503 0.2753000000D+00 0.1000000000D+01 Atom O3 Shell 20 D 1 bf 42 - 46 0.000000000000 -2.351529695114 -0.689485531503 0.1185000000D+01 0.1000000000D+01 There are 21 symmetry adapted cartesian basis functions of A1 symmetry. There are 5 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 15 symmetry adapted cartesian basis functions of B2 symmetry. There are 19 symmetry adapted basis functions of A1 symmetry. There are 5 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 14 symmetry adapted basis functions of B2 symmetry. 46 basis functions, 137 primitive gaussians, 49 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 107.5175357906 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 Tue Mar 26 00:05:56 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= 46 RedAO= T EigKep= 2.70D-02 NBF= 19 5 8 14 NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 19 5 8 14 Leave Link 302 at Tue Mar 26 00:05:56 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 26 00:05:56 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.41D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -546.887352489291 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Leave Link 401 at Tue Mar 26 00:05:56 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=1477787. IVT= 26531 IEndB= 26531 NGot= 33554432 MDV= 33218012 LenX= 33218012 LenY= 33215170 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= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -547.007662874561 DIIS: error= 5.95D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -547.007662874561 IErMin= 1 ErrMin= 5.95D-02 ErrMax= 5.95D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-01 BMatP= 2.80D-01 IDIUse=3 WtCom= 4.05D-01 WtEn= 5.95D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.408 Goal= None Shift= 0.000 GapD= 0.408 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=1.09D-02 MaxDP=1.26D-01 OVMax= 2.04D-01 Cycle 2 Pass 1 IDiag 1: E= -547.078834754175 Delta-E= -0.071171879614 Rises=F Damp=F DIIS: error= 4.07D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -547.078834754175 IErMin= 2 ErrMin= 4.07D-02 ErrMax= 4.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-01 BMatP= 2.80D-01 IDIUse=3 WtCom= 5.93D-01 WtEn= 4.07D-01 Coeff-Com: 0.397D+00 0.603D+00 Coeff-En: 0.332D+00 0.668D+00 Coeff: 0.370D+00 0.630D+00 Gap= 0.515 Goal= None Shift= 0.000 RMSDP=5.65D-03 MaxDP=6.03D-02 DE=-7.12D-02 OVMax= 1.03D-01 Cycle 3 Pass 1 IDiag 1: E= -547.175811101988 Delta-E= -0.096976347813 Rises=F Damp=F DIIS: error= 8.50D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -547.175811101988 IErMin= 3 ErrMin= 8.50D-03 ErrMax= 8.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-03 BMatP= 1.33D-01 IDIUse=3 WtCom= 9.15D-01 WtEn= 8.50D-02 Coeff-Com: -0.373D-01 0.900D-01 0.947D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.341D-01 0.823D-01 0.952D+00 Gap= 0.499 Goal= None Shift= 0.000 RMSDP=1.00D-03 MaxDP=1.67D-02 DE=-9.70D-02 OVMax= 1.80D-02 Cycle 4 Pass 1 IDiag 1: E= -547.178459443294 Delta-E= -0.002648341307 Rises=F Damp=F DIIS: error= 1.40D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -547.178459443294 IErMin= 4 ErrMin= 1.40D-03 ErrMax= 1.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-05 BMatP= 3.06D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.40D-02 Coeff-Com: 0.987D-02-0.553D-01-0.360D+00 0.141D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.974D-02-0.545D-01-0.355D+00 0.140D+01 Gap= 0.502 Goal= None Shift= 0.000 RMSDP=3.77D-04 MaxDP=5.08D-03 DE=-2.65D-03 OVMax= 5.77D-03 Cycle 5 Pass 1 IDiag 1: E= -547.178605171443 Delta-E= -0.000145728149 Rises=F Damp=F DIIS: error= 3.36D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -547.178605171443 IErMin= 5 ErrMin= 3.36D-04 ErrMax= 3.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-06 BMatP= 5.71D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.36D-03 Coeff-Com: -0.167D-02 0.162D-01 0.906D-01-0.574D+00 0.147D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.167D-02 0.162D-01 0.903D-01-0.572D+00 0.147D+01 Gap= 0.502 Goal= None Shift= 0.000 RMSDP=1.11D-04 MaxDP=9.44D-04 DE=-1.46D-04 OVMax= 2.05D-03 Cycle 6 Pass 1 IDiag 1: E= -547.178616644521 Delta-E= -0.000011473078 Rises=F Damp=F DIIS: error= 5.05D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -547.178616644521 IErMin= 6 ErrMin= 5.05D-05 ErrMax= 5.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-07 BMatP= 2.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.331D-03 0.754D-03 0.814D-02 0.495D-02-0.229D+00 0.122D+01 Coeff: -0.331D-03 0.754D-03 0.814D-02 0.495D-02-0.229D+00 0.122D+01 Gap= 0.503 Goal= None Shift= 0.000 RMSDP=1.68D-05 MaxDP=1.32D-04 DE=-1.15D-05 OVMax= 3.09D-04 Cycle 7 Pass 1 IDiag 1: E= -547.178616956643 Delta-E= -0.000000312122 Rises=F Damp=F DIIS: error= 8.57D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -547.178616956643 IErMin= 7 ErrMin= 8.57D-06 ErrMax= 8.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-09 BMatP= 1.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-03-0.591D-03-0.340D-02 0.179D-01-0.277D-01-0.102D+00 Coeff-Com: 0.112D+01 Coeff: 0.101D-03-0.591D-03-0.340D-02 0.179D-01-0.277D-01-0.102D+00 Coeff: 0.112D+01 Gap= 0.503 Goal= None Shift= 0.000 RMSDP=2.16D-06 MaxDP=3.78D-05 DE=-3.12D-07 OVMax= 2.42D-05 Cycle 8 Pass 1 IDiag 1: E= -547.178616962692 Delta-E= -0.000000006049 Rises=F Damp=F DIIS: error= 1.68D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -547.178616962692 IErMin= 8 ErrMin= 1.68D-06 ErrMax= 1.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-10 BMatP= 3.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-04-0.465D-04-0.415D-03-0.410D-03 0.110D-01-0.598D-01 Coeff-Com: 0.560D-02 0.104D+01 Coeff: 0.113D-04-0.465D-04-0.415D-03-0.410D-03 0.110D-01-0.598D-01 Coeff: 0.560D-02 0.104D+01 Gap= 0.503 Goal= None Shift= 0.000 RMSDP=4.35D-07 MaxDP=4.44D-06 DE=-6.05D-09 OVMax= 5.29D-06 Cycle 9 Pass 1 IDiag 1: E= -547.178616962994 Delta-E= -0.000000000303 Rises=F Damp=F DIIS: error= 4.74D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -547.178616962994 IErMin= 9 ErrMin= 4.74D-07 ErrMax= 4.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.86D-12 BMatP= 1.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.471D-05 0.283D-04 0.163D-03-0.455D-03-0.703D-03 0.127D-01 Coeff-Com: -0.413D-01-0.206D+00 0.124D+01 Coeff: -0.471D-05 0.283D-04 0.163D-03-0.455D-03-0.703D-03 0.127D-01 Coeff: -0.413D-01-0.206D+00 0.124D+01 Gap= 0.503 Goal= None Shift= 0.000 RMSDP=1.24D-07 MaxDP=1.65D-06 DE=-3.03D-10 OVMax= 2.00D-06 Cycle 10 Pass 1 IDiag 1: E= -547.178616963019 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 1.23D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -547.178616963019 IErMin=10 ErrMin= 1.23D-07 ErrMax= 1.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-13 BMatP= 9.86D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-05-0.705D-05-0.436D-04 0.197D-03-0.289D-03-0.175D-02 Coeff-Com: 0.161D-01 0.187D-01-0.478D+00 0.145D+01 Coeff: 0.131D-05-0.705D-05-0.436D-04 0.197D-03-0.289D-03-0.175D-02 Coeff: 0.161D-01 0.187D-01-0.478D+00 0.145D+01 Gap= 0.503 Goal= None Shift= 0.000 RMSDP=4.53D-08 MaxDP=5.23D-07 DE=-2.43D-11 OVMax= 7.70D-07 Cycle 11 Pass 1 IDiag 1: E= -547.178616963021 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.65D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -547.178616963021 IErMin=11 ErrMin= 2.65D-08 ErrMax= 2.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-14 BMatP= 8.42D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D-06 0.122D-05 0.706D-05-0.397D-04 0.819D-04 0.136D-03 Coeff-Com: -0.294D-02-0.117D-02 0.984D-01-0.425D+00 0.133D+01 Coeff: -0.209D-06 0.122D-05 0.706D-05-0.397D-04 0.819D-04 0.136D-03 Coeff: -0.294D-02-0.117D-02 0.984D-01-0.425D+00 0.133D+01 Gap= 0.503 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=1.70D-07 DE=-2.61D-12 OVMax= 1.98D-07 Cycle 12 Pass 1 IDiag 1: E= -547.178616963019 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 6.81D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -547.178616963021 IErMin=12 ErrMin= 6.81D-09 ErrMax= 6.81D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-15 BMatP= 2.90D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.360D-07 0.187D-06 0.715D-06-0.193D-05 0.190D-05 0.996D-04 Coeff-Com: -0.665D-03-0.175D-02 0.210D-01-0.412D-01-0.226D+00 0.125D+01 Coeff: -0.360D-07 0.187D-06 0.715D-06-0.193D-05 0.190D-05 0.996D-04 Coeff: -0.665D-03-0.175D-02 0.210D-01-0.412D-01-0.226D+00 0.125D+01 Gap= 0.503 Goal= None Shift= 0.000 RMSDP=2.96D-09 MaxDP=5.32D-08 DE= 2.05D-12 OVMax= 5.64D-08 SCF Done: E(ROHF) = -547.178616963 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0003 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 5.470255888892D+02 PE=-1.515485011249D+03 EE= 3.137632696058D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Mar 26 00:05:57 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 ExpMin= 1.41D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 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 3.42D-04 Largest core mixing into a valence orbital is 1.75D-04 Largest valence mixing into a core orbital is 3.42D-04 Largest core mixing into a valence orbital is 1.75D-04 Range of M.O.s used for correlation: 8 46 NBasis= 46 NAE= 16 NBE= 16 NFC= 7 NFV= 0 NROrb= 39 NOA= 9 NOB= 9 NVA= 30 NVB= 30 Singles contribution to E2= -0.2633429079D-15 Leave Link 801 at Tue Mar 26 00:05:57 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 9 LenV= 33331418 LASXX= 55372 LTotXX= 55372 LenRXX= 119105 LTotAB= 63733 MaxLAS= 273780 LenRXY= 0 NonZer= 174477 LenScr= 720896 LnRSAI= 273780 LnScr1= 786432 LExtra= 0 Total= 1900213 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 9. (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= 9 LenV= 33331418 LASXX= 55372 LTotXX= 55372 LenRXX= 93150 LTotAB= 37778 MaxLAS= 273780 LenRXY= 0 NonZer= 148522 LenScr= 720896 LnRSAI= 273780 LnScr1= 786432 LExtra= 0 Total= 1874258 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 9. (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 = 0.2442461709D-01 E2= -0.7270554071D-01 alpha-beta T2 = 0.1254669221D+00 E2= -0.3751152196D+00 beta-beta T2 = 0.2442461709D-01 E2= -0.7270554071D-01 ANorm= 0.1083658690D+01 E2 = -0.5205263010D+00 EUMP2 = -0.54769914326400D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.54717861696D+03 E(PMP2)= -0.54769914326D+03 Leave Link 804 at Tue Mar 26 00:05:58 2019, MaxMem= 33554432 cpu: 0.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 7 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=1409495. 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= 1081 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= 234 NAB= 81 NAA= 36 NBB= 36. DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. MP4(R+Q)= -0.63108416D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 1.6779458D-01 conv= 1.00D-05. RLE energy= -0.5099876392 E3= 0.17067280D-01 EROMP3= -0.54768207598D+03 E4(SDQ)= -0.18492017D-01 ROMP4(SDQ)= -0.54770056800D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.50976986 E(Corr)= -547.68838683 NORM(A)= 0.10787029D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 8.8591581D-01 conv= 1.00D-05. RLE energy= -0.5037313131 DE(Corr)= -0.49298168 E(CORR)= -547.67159864 Delta= 1.68D-02 NORM(A)= 0.10764232D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 5.3276428D-01 conv= 1.00D-05. RLE energy= -0.5120961633 DE(Corr)= -0.50205252 E(CORR)= -547.68066948 Delta=-9.07D-03 NORM(A)= 0.10804624D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 5.1694315D-01 conv= 1.00D-05. RLE energy= -0.5184690829 DE(Corr)= -0.50242146 E(CORR)= -547.68103842 Delta=-3.69D-04 NORM(A)= 0.10982386D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 2.8239361D-01 conv= 1.00D-05. RLE energy= -0.5172432310 DE(Corr)= -0.52440548 E(CORR)= -547.70302244 Delta=-2.20D-02 NORM(A)= 0.10912714D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 5.1836360D-02 conv= 1.00D-05. RLE energy= -0.5172358656 DE(Corr)= -0.51583206 E(CORR)= -547.69444903 Delta= 8.57D-03 NORM(A)= 0.10926607D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 5.1540759D-03 conv= 1.00D-05. RLE energy= -0.5172891120 DE(Corr)= -0.51730202 E(CORR)= -547.69591899 Delta=-1.47D-03 NORM(A)= 0.10927956D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 1.5249210D-03 conv= 1.00D-05. RLE energy= -0.5172940609 DE(Corr)= -0.51729234 E(CORR)= -547.69590930 Delta= 9.69D-06 NORM(A)= 0.10928031D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 5.6394666D-04 conv= 1.00D-05. RLE energy= -0.5172898132 DE(Corr)= -0.51728593 E(CORR)= -547.69590289 Delta= 6.40D-06 NORM(A)= 0.10928044D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 1.5306637D-04 conv= 1.00D-05. RLE energy= -0.5172898384 DE(Corr)= -0.51729129 E(CORR)= -547.69590826 Delta=-5.36D-06 NORM(A)= 0.10928027D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 7.7806619D-05 conv= 1.00D-05. RLE energy= -0.5172895455 DE(Corr)= -0.51728929 E(CORR)= -547.69590625 Delta= 2.01D-06 NORM(A)= 0.10928028D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 2.9091028D-05 conv= 1.00D-05. RLE energy= -0.5172900702 DE(Corr)= -0.51729011 E(CORR)= -547.69590707 Delta=-8.20D-07 NORM(A)= 0.10928031D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 1.0311280D-05 conv= 1.00D-05. RLE energy= -0.5172900179 DE(Corr)= -0.51728995 E(CORR)= -547.69590691 Delta= 1.57D-07 NORM(A)= 0.10928033D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 5.5295518D-06 conv= 1.00D-05. RLE energy= -0.5172901090 DE(Corr)= -0.51729009 E(CORR)= -547.69590706 Delta=-1.42D-07 NORM(A)= 0.10928034D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 2.1159549D-06 conv= 1.00D-05. RLE energy= -0.5172901216 DE(Corr)= -0.51729010 E(CORR)= -547.69590706 Delta=-7.35D-09 NORM(A)= 0.10928035D+01 CI/CC converged in 15 iterations to DelEn=-7.35D-09 Conv= 1.00D-07 ErrA1= 2.12D-06 Conv= 1.00D-05 Dominant configurations: *********************** Spin Case I J A B Value ABAB 15 15 17 17 -0.109767D+00 Largest amplitude= 1.10D-01 Time for triples= 21.30 seconds. T4(CCSD)= -0.23462792D-01 T5(CCSD)= 0.26606538D-02 CCSD(T)= -0.54771670920D+03 Discarding MO integrals. Leave Link 913 at Tue Mar 26 00:07:12 2019, MaxMem= 33554432 cpu: 28.4 (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) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -92.18856 -20.61921 -20.61918 -9.17181 -6.85404 Alpha occ. eigenvalues -- -6.85166 -6.84989 -1.49979 -1.39483 -0.86884 Alpha occ. eigenvalues -- -0.68960 -0.68730 -0.65609 -0.52885 -0.50405 Alpha occ. eigenvalues -- -0.48275 Alpha virt. eigenvalues -- 0.01980 0.24265 0.24931 0.58272 0.58653 Alpha virt. eigenvalues -- 0.63417 0.68379 0.77337 0.80080 0.82490 Alpha virt. eigenvalues -- 0.98774 1.01041 1.21589 1.22332 1.30294 Alpha virt. eigenvalues -- 1.30370 1.36002 1.53844 1.91557 2.06646 Alpha virt. eigenvalues -- 2.89329 2.89573 2.90217 2.92413 2.96947 Alpha virt. eigenvalues -- 3.06429 3.14582 3.29360 3.59923 3.69902 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -92.18856 -20.61921 -20.61918 -9.17181 -6.85404 1 1 S 1S 1.00127 0.00000 -0.00001 -0.27508 0.00000 2 2S -0.00450 0.00000 -0.00007 1.03522 0.00000 3 3S 0.00078 0.00000 -0.00015 0.03312 0.00000 4 4S -0.00026 0.00000 0.00337 -0.00767 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00002 0.00000 0.00000 0.99638 7 5PZ -0.00008 0.00000 0.00003 -0.00916 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00031 0.00000 0.00000 0.01047 10 6PZ -0.00004 0.00000 -0.00040 -0.00226 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00146 0.00000 0.00000 -0.00006 13 7PZ -0.00003 0.00000 -0.00143 0.00024 0.00000 14 8D 0 -0.00002 0.00000 0.00010 -0.00041 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00008 0.00000 0.00000 -0.00117 17 8D+2 -0.00006 0.00000 -0.00018 -0.00124 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 O 1S 0.00001 0.70510 0.70513 -0.00022 -0.00062 20 2S 0.00002 0.01081 0.01099 0.00034 0.00083 21 3S -0.00009 -0.00319 -0.00400 -0.00086 -0.00001 22 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 4PY 0.00002 -0.00100 -0.00098 -0.00014 -0.00105 24 4PZ -0.00001 0.00055 0.00048 0.00011 0.00077 25 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 5PY 0.00008 0.00076 0.00138 0.00134 0.00004 27 5PZ -0.00006 -0.00065 -0.00042 -0.00100 0.00008 28 6D 0 0.00000 0.00004 0.00013 -0.00005 0.00004 29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 6D-1 0.00005 0.00002 0.00003 0.00023 -0.00057 31 6D+2 0.00004 -0.00007 0.00001 0.00017 -0.00036 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 3 O 1S 0.00001 -0.70510 0.70513 -0.00022 0.00062 34 2S 0.00002 -0.01081 0.01099 0.00034 -0.00083 35 3S -0.00009 0.00319 -0.00400 -0.00086 0.00001 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PY -0.00002 -0.00100 0.00098 0.00014 -0.00105 38 4PZ -0.00001 -0.00055 0.00048 0.00011 -0.00077 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PY -0.00008 0.00076 -0.00138 -0.00134 0.00004 41 5PZ -0.00006 0.00065 -0.00042 -0.00100 -0.00008 42 6D 0 0.00000 -0.00004 0.00013 -0.00005 -0.00004 43 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-1 -0.00005 0.00002 -0.00003 -0.00023 -0.00057 45 6D+2 0.00004 0.00007 0.00001 0.00017 0.00036 46 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (B1)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -6.85166 -6.84989 -1.49979 -1.39483 -0.86884 1 1 S 1S 0.00000 -0.00278 0.04636 0.00000 0.06065 2 2S 0.00000 0.01031 -0.16021 0.00000 -0.19851 3 3S 0.00000 -0.00160 0.30122 0.00000 0.44782 4 4S 0.00000 0.00128 0.10011 0.00000 0.29414 5 5PX 0.99653 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 -0.12371 0.00000 7 5PZ 0.00000 0.99690 0.06030 0.00000 -0.03719 8 6PX 0.01047 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.24110 0.00000 10 6PZ 0.00000 0.00885 -0.11243 0.00000 0.08069 11 7PX -0.00058 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.03664 0.00000 13 7PZ 0.00000 -0.00011 0.00469 0.00000 0.08398 14 8D 0 0.00000 -0.00057 -0.00957 0.00000 -0.00139 15 8D+1 -0.00038 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 -0.08590 0.00000 17 8D+2 0.00000 -0.00020 -0.04610 0.00000 0.00679 18 8D-2 0.00000 0.00000 0.00000 0.00000 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0.05275 17 8D+2 0.00000 0.03804 18 8D-2 0.00000 0.00000 0.05051 19 2 O 1S -0.00083 -0.00060 0.00000 2.09097 20 2S 0.00825 0.00603 0.00000 -0.04196 0.46176 21 3S 0.00441 0.00782 0.00000 -0.04827 0.42578 22 4PX 0.00000 0.00000 0.01773 0.00000 0.00000 23 4PY 0.02647 0.00137 0.00000 0.00000 0.00000 24 4PZ -0.00123 0.01538 0.00000 0.00000 0.00000 25 5PX 0.00000 0.00000 0.03239 0.00000 0.00000 26 5PY 0.01281 -0.00007 0.00000 0.00000 0.00000 27 5PZ 0.00335 0.01367 0.00000 0.00000 0.00000 28 6D 0 0.00041 0.00012 0.00000 0.00000 0.00000 29 6D+1 0.00000 0.00000 0.00047 0.00000 0.00000 30 6D-1 0.00009 0.00045 0.00000 0.00000 0.00000 31 6D+2 0.00052 0.00006 0.00000 0.00000 0.00000 32 6D-2 0.00000 0.00000 0.00096 0.00000 0.00000 33 3 O 1S -0.00083 -0.00060 0.00000 0.00000 0.00000 34 2S 0.00825 0.00603 0.00000 0.00000 0.00000 35 3S 0.00441 0.00782 0.00000 0.00000 0.00010 36 4PX 0.00000 0.00000 0.01773 0.00000 0.00000 37 4PY 0.02647 0.00137 0.00000 0.00000 0.00000 38 4PZ -0.00123 0.01538 0.00000 0.00000 0.00000 39 5PX 0.00000 0.00000 0.03239 0.00000 0.00000 40 5PY 0.01281 -0.00007 0.00000 0.00001 -0.00015 41 5PZ 0.00335 0.01367 0.00000 0.00000 0.00000 42 6D 0 0.00041 0.00012 0.00000 0.00000 0.00000 43 6D+1 0.00000 0.00000 0.00047 0.00000 0.00000 44 6D-1 0.00009 0.00045 0.00000 0.00000 0.00000 45 6D+2 0.00052 0.00006 0.00000 0.00000 0.00000 46 6D-2 0.00000 0.00000 0.00096 0.00000 0.00000 21 22 23 24 25 21 3S 0.66607 22 4PX 0.00000 0.55077 23 4PY 0.00000 0.00000 0.58792 24 4PZ 0.00000 0.00000 0.00000 0.72895 25 5PX 0.00000 0.21336 0.00000 0.00000 0.33132 26 5PY 0.00000 0.00000 0.18939 0.00000 0.00000 27 5PZ 0.00000 0.00000 0.00000 0.26462 0.00000 28 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 2S 0.00010 0.00000 0.00000 0.00000 0.00000 35 3S 0.00136 0.00000 -0.00005 0.00000 0.00000 36 4PX 0.00000 0.00000 0.00000 0.00000 -0.00059 37 4PY -0.00005 0.00000 -0.00001 0.00000 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 5PX 0.00000 -0.00059 0.00000 0.00000 -0.00698 40 5PY -0.00016 0.00000 -0.00270 0.00000 0.00000 41 5PZ 0.00000 0.00000 0.00000 0.00015 0.00000 42 6D 0 -0.00001 0.00000 0.00000 0.00000 0.00000 43 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00003 26 27 28 29 30 26 5PY 0.24742 27 5PZ 0.00000 0.38967 28 6D 0 0.00000 0.00000 0.00120 29 6D+1 0.00000 0.00000 0.00000 0.00060 30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00161 31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 3 O 1S 0.00001 0.00000 0.00000 0.00000 0.00000 34 2S -0.00015 0.00000 0.00000 0.00000 0.00000 35 3S -0.00016 0.00000 -0.00001 0.00000 0.00000 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PY -0.00270 0.00000 0.00000 0.00000 0.00000 38 4PZ 0.00000 0.00015 0.00000 0.00000 0.00000 39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 5PY -0.01429 0.00000 -0.00002 0.00000 0.00000 41 5PZ 0.00000 0.00185 0.00000 0.00000 0.00000 42 6D 0 -0.00002 0.00000 0.00000 0.00000 0.00000 43 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 6D+2 0.00126 32 6D-2 0.00000 0.00170 33 3 O 1S 0.00000 0.00000 2.09097 34 2S 0.00000 0.00000 -0.04196 0.46176 35 3S 0.00000 0.00000 -0.04827 0.42578 0.66607 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 5PX 0.00000 -0.00003 0.00000 0.00000 0.00000 40 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 43 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PX 0.55077 37 4PY 0.00000 0.58792 38 4PZ 0.00000 0.00000 0.72895 39 5PX 0.21336 0.00000 0.00000 0.33132 40 5PY 0.00000 0.18939 0.00000 0.00000 0.24742 41 5PZ 0.00000 0.00000 0.26462 0.00000 0.00000 42 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 43 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 44 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 5PZ 0.38967 42 6D 0 0.00000 0.00120 43 6D+1 0.00000 0.00000 0.00060 44 6D-1 0.00000 0.00000 0.00000 0.00161 45 6D+2 0.00000 0.00000 0.00000 0.00000 0.00126 46 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 46 6D-2 0.00170 Gross orbital populations: Total Alpha Beta Spin 1 1 S 1S 2.00009 1.00004 1.00004 0.00000 2 2S 2.00341 1.00170 1.00170 0.00000 3 3S 0.99745 0.49872 0.49872 0.00000 4 4S 0.74595 0.37297 0.37297 0.00000 5 5PX 1.99526 0.99763 0.99763 0.00000 6 5PY 1.99665 0.99833 0.99833 0.00000 7 5PZ 1.99737 0.99868 0.99868 0.00000 8 6PX 0.51595 0.25798 0.25798 0.00000 9 6PY 0.64867 0.32433 0.32433 0.00000 10 6PZ 0.82636 0.41318 0.41318 0.00000 11 7PX 0.35042 0.17521 0.17521 0.00000 12 7PY 0.09641 0.04820 0.04820 0.00000 13 7PZ 0.30685 0.15342 0.15342 0.00000 14 8D 0 0.09469 0.04735 0.04735 0.00000 15 8D+1 0.02519 0.01260 0.01260 0.00000 16 8D-1 0.16124 0.08062 0.08062 0.00000 17 8D+2 0.12651 0.06326 0.06326 0.00000 18 8D-2 0.15362 0.07681 0.07681 0.00000 19 2 O 1S 1.99902 0.99951 0.99951 0.00000 20 2S 0.86790 0.43395 0.43395 0.00000 21 3S 0.97904 0.48952 0.48952 0.00000 22 4PX 0.81458 0.40729 0.40729 0.00000 23 4PY 0.89194 0.44597 0.44597 0.00000 24 4PZ 1.04289 0.52144 0.52144 0.00000 25 5PX 0.65828 0.32914 0.32914 0.00000 26 5PY 0.53281 0.26641 0.26641 0.00000 27 5PZ 0.67145 0.33573 0.33573 0.00000 28 6D 0 0.00310 0.00155 0.00155 0.00000 29 6D+1 0.00182 0.00091 0.00091 0.00000 30 6D-1 0.00607 0.00304 0.00304 0.00000 31 6D+2 0.00496 0.00248 0.00248 0.00000 32 6D-2 0.00510 0.00255 0.00255 0.00000 33 3 O 1S 1.99902 0.99951 0.99951 0.00000 34 2S 0.86790 0.43395 0.43395 0.00000 35 3S 0.97904 0.48952 0.48952 0.00000 36 4PX 0.81458 0.40729 0.40729 0.00000 37 4PY 0.89194 0.44597 0.44597 0.00000 38 4PZ 1.04289 0.52144 0.52144 0.00000 39 5PX 0.65828 0.32914 0.32914 0.00000 40 5PY 0.53281 0.26641 0.26641 0.00000 41 5PZ 0.67145 0.33573 0.33573 0.00000 42 6D 0 0.00310 0.00155 0.00155 0.00000 43 6D+1 0.00182 0.00091 0.00091 0.00000 44 6D-1 0.00607 0.00304 0.00304 0.00000 45 6D+2 0.00496 0.00248 0.00248 0.00000 46 6D-2 0.00510 0.00255 0.00255 0.00000 Condensed to atoms (all electrons): 1 2 3 1 S 14.168333 0.436877 0.436877 2 O 0.436877 8.067049 -0.024970 3 O 0.436877 -0.024970 8.067049 Atomic-Atomic Spin Densities. 1 2 3 1 S 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 S 0.957912 0.000000 2 O -0.478956 0.000000 3 O -0.478956 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 S 0.957912 0.000000 2 O -0.478956 0.000000 3 O -0.478956 0.000000 Electronic spatial extent (au): = 156.3483 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.2533 Tot= 2.2533 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.2958 YY= -28.0400 ZZ= -22.4948 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3144 YY= -4.4298 ZZ= 1.1154 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.3648 XYY= 0.0000 XXY= 0.0000 XXZ= 0.1822 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.5700 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.9870 YYYY= -130.6671 ZZZZ= -38.6856 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -22.8051 XXZZ= -8.9760 YYZZ= -26.8026 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.075175357906D+02 E-N=-1.515485011363D+03 KE= 5.470255888892D+02 Symmetry A1 KE= 3.940490209354D+02 Symmetry A2 KE= 4.295127533814D+00 Symmetry B1 KE= 3.903761147666D+01 Symmetry B2 KE= 1.096438289433D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -92.188557 121.180772 2 (B2)--O -20.619213 29.204192 3 (A1)--O -20.619184 29.204586 4 (A1)--O -9.171809 18.715902 5 (B2)--O -6.854036 17.587086 6 (B1)--O -6.851660 17.592521 7 (A1)--O -6.849887 17.605988 8 (A1)--O -1.499788 2.790710 9 (B2)--O -1.394833 2.974665 10 (A1)--O -0.868837 2.993315 11 (B2)--O -0.689603 2.682171 12 (A1)--O -0.687298 2.110123 13 (B1)--O -0.656093 1.926285 14 (B2)--O -0.528845 2.373801 15 (A2)--O -0.504052 2.147564 16 (A1)--O -0.482747 2.423115 17 (B1)--V 0.019802 2.257800 18 (A1)--V 0.242652 2.086600 19 (B2)--V 0.249312 1.567879 20 (A1)--V 0.582717 2.702838 21 (B1)--V 0.586528 2.656694 22 (A1)--V 0.634166 3.154058 23 (B2)--V 0.683792 3.086213 24 (B1)--V 0.773371 2.007379 25 (A1)--V 0.800797 2.086214 26 (A2)--V 0.824897 2.154675 27 (A1)--V 0.987741 2.618056 28 (B2)--V 1.010412 2.753757 29 (A1)--V 1.215889 3.370467 30 (A2)--V 1.223322 3.592369 31 (B1)--V 1.302943 3.663558 32 (B2)--V 1.303704 3.645458 33 (A1)--V 1.360023 4.206032 34 (B2)--V 1.538440 4.748993 35 (B2)--V 1.915574 4.194843 36 (A1)--V 2.066459 4.099729 37 (A2)--V 2.893287 4.149932 38 (B2)--V 2.895725 4.164505 39 (B1)--V 2.902175 4.172165 40 (A1)--V 2.924126 4.181629 41 (B2)--V 2.969466 4.339516 42 (B1)--V 3.064293 4.452722 43 (A2)--V 3.145820 4.492256 44 (A1)--V 3.293603 4.730676 45 (A1)--V 3.599235 5.565268 46 (B2)--V 3.699020 5.753525 Total kinetic energy from orbitals= 5.470255888892D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 S(33) 0.00000 0.00000 0.00000 0.00000 2 O(17) 0.00000 0.00000 0.00000 0.00000 3 O(17) 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 S(33) 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 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 3 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 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Mar 26 00:07:12 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\O2S1\LOOS\26-Mar-2019\0\ \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\S\O,1,1.44255426\O,1,1 .44255426,2,119.22404594\\Version=ES64L-G09RevD.01\State=1-A1\HF=-547. 178617\MP2=-547.6991433\MP3=-547.682076\PUHF=-547.178617\PMP2-0=-547.6 991433\MP4SDQ=-547.700568\CCSD=-547.6959071\CCSD(T)=-547.7167092\RMSD= 2.958e-09\PG=C02V [C2(S1),SGV(O2)]\\@ BOOKS ARE LIGHTHOUSES ERECTED IN THE GREAT SEA OF TIME. -- E.P.WHIPPLE Job cpu time: 0 days 0 hours 0 minutes 30.3 seconds. File lengths (MBytes): RWF= 57 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 26 00:07:12 2019.