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/42958/Gau-113236.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 113237. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 4-Apr-2019 ****************************************** %nproc=24 Will use up to 24 processors via shared memory. %mem=100GB ----------------------------------------- #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint ----------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Thu Apr 4 19:30:12 2019, MaxMem= 13421772800 cpu: 1.5 (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 Thu Apr 4 19:30:12 2019, MaxMem= 13421772800 cpu: 1.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 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 Thu Apr 4 19:30:12 2019, MaxMem= 13421772800 cpu: 1.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 14 primitive shells out of 103 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 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.689485531503 0.5070000000D-01 0.1000000000D+01 Atom S1 Shell 6 P 6 bf 6 - 8 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 7 P 6 bf 9 - 11 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 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.689485531503 0.1407000000D+00 0.1000000000D+01 Atom S1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.689485531503 0.3990000000D-01 0.1000000000D+01 Atom S1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.689485531503 0.4790000000D+00 0.1000000000D+01 Atom S1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.689485531503 0.1520000000D+00 0.1000000000D+01 Atom O2 Shell 12 S 7 bf 28 - 28 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 13 S 7 bf 29 - 29 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 14 S 1 bf 30 - 30 0.000000000000 2.351529695114 -0.689485531503 0.3023000000D+00 0.1000000000D+01 Atom O2 Shell 15 S 1 bf 31 - 31 0.000000000000 2.351529695114 -0.689485531503 0.7896000000D-01 0.1000000000D+01 Atom O2 Shell 16 P 3 bf 32 - 34 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 17 P 1 bf 35 - 37 0.000000000000 2.351529695114 -0.689485531503 0.2753000000D+00 0.1000000000D+01 Atom O2 Shell 18 P 1 bf 38 - 40 0.000000000000 2.351529695114 -0.689485531503 0.6856000000D-01 0.1000000000D+01 Atom O2 Shell 19 D 1 bf 41 - 45 0.000000000000 2.351529695114 -0.689485531503 0.1185000000D+01 0.1000000000D+01 Atom O2 Shell 20 D 1 bf 46 - 50 0.000000000000 2.351529695114 -0.689485531503 0.3320000000D+00 0.1000000000D+01 Atom O3 Shell 21 S 7 bf 51 - 51 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 22 S 7 bf 52 - 52 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 23 S 1 bf 53 - 53 0.000000000000 -2.351529695114 -0.689485531503 0.3023000000D+00 0.1000000000D+01 Atom O3 Shell 24 S 1 bf 54 - 54 0.000000000000 -2.351529695114 -0.689485531503 0.7896000000D-01 0.1000000000D+01 Atom O3 Shell 25 P 3 bf 55 - 57 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 26 P 1 bf 58 - 60 0.000000000000 -2.351529695114 -0.689485531503 0.2753000000D+00 0.1000000000D+01 Atom O3 Shell 27 P 1 bf 61 - 63 0.000000000000 -2.351529695114 -0.689485531503 0.6856000000D-01 0.1000000000D+01 Atom O3 Shell 28 D 1 bf 64 - 68 0.000000000000 -2.351529695114 -0.689485531503 0.1185000000D+01 0.1000000000D+01 Atom O3 Shell 29 D 1 bf 69 - 73 0.000000000000 -2.351529695114 -0.689485531503 0.3320000000D+00 0.1000000000D+01 There are 33 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 24 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 73 basis functions, 167 primitive gaussians, 79 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 Thu Apr 4 19:30:12 2019, MaxMem= 13421772800 cpu: 1.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 73 RedAO= T EigKep= 3.13D-03 NBF= 29 9 13 22 NBsUse= 73 1.00D-06 EigRej= -1.00D+00 NBFU= 29 9 13 22 Leave Link 302 at Thu Apr 4 19:30:12 2019, MaxMem= 13421772800 cpu: 3.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Apr 4 19:30:12 2019, MaxMem= 13421772800 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 3.99D-02 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -546.907671970272 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) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Leave Link 401 at Thu Apr 4 19:30:12 2019, MaxMem= 13421772800 cpu: 3.7 (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=4637036. IVT= 39923 IEndB= 39923 NGot= 13421772800 MDV= 13419844121 LenX= 13419844121 LenY= 13419837439 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= 2701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -547.043561945057 DIIS: error= 5.89D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -547.043561945057 IErMin= 1 ErrMin= 5.89D-02 ErrMax= 5.89D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-01 BMatP= 2.78D-01 IDIUse=3 WtCom= 4.11D-01 WtEn= 5.89D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.411 Goal= None Shift= 0.000 GapD= 0.411 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=6.40D-03 MaxDP=1.21D-01 OVMax= 1.94D-01 Cycle 2 Pass 1 IDiag 1: E= -547.107648568460 Delta-E= -0.064086623403 Rises=F Damp=F DIIS: error= 4.05D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -547.107648568460 IErMin= 2 ErrMin= 4.05D-02 ErrMax= 4.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-01 BMatP= 2.78D-01 IDIUse=3 WtCom= 5.95D-01 WtEn= 4.05D-01 Coeff-Com: 0.394D+00 0.606D+00 Coeff-En: 0.342D+00 0.658D+00 Coeff: 0.373D+00 0.627D+00 Gap= 0.509 Goal= None Shift= 0.000 RMSDP=3.65D-03 MaxDP=5.99D-02 DE=-6.41D-02 OVMax= 1.01D-01 Cycle 3 Pass 1 IDiag 1: E= -547.202553517782 Delta-E= -0.094904949322 Rises=F Damp=F DIIS: error= 9.52D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -547.202553517782 IErMin= 3 ErrMin= 9.52D-03 ErrMax= 9.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-03 BMatP= 1.31D-01 IDIUse=3 WtCom= 9.05D-01 WtEn= 9.52D-02 Coeff-Com: -0.363D-01 0.106D+00 0.930D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.328D-01 0.960D-01 0.937D+00 Gap= 0.490 Goal= None Shift= 0.000 RMSDP=6.69D-04 MaxDP=1.28D-02 DE=-9.49D-02 OVMax= 1.85D-02 Cycle 4 Pass 1 IDiag 1: E= -547.205691351415 Delta-E= -0.003137833633 Rises=F Damp=F DIIS: error= 1.31D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -547.205691351415 IErMin= 4 ErrMin= 1.31D-03 ErrMax= 1.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-05 BMatP= 3.75D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.31D-02 Coeff-Com: 0.482D-02-0.519D-01-0.260D+00 0.131D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.475D-02-0.512D-01-0.256D+00 0.130D+01 Gap= 0.493 Goal= None Shift= 0.000 RMSDP=2.20D-04 MaxDP=3.72D-03 DE=-3.14D-03 OVMax= 5.97D-03 Cycle 5 Pass 1 IDiag 1: E= -547.205857885268 Delta-E= -0.000166533853 Rises=F Damp=F DIIS: error= 2.73D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -547.205857885268 IErMin= 5 ErrMin= 2.73D-04 ErrMax= 2.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-06 BMatP= 6.71D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 Coeff-Com: 0.255D-02-0.173D-02-0.356D-01-0.183D+00 0.122D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.254D-02-0.172D-02-0.355D-01-0.183D+00 0.122D+01 Gap= 0.494 Goal= None Shift= 0.000 RMSDP=6.26D-05 MaxDP=8.40D-04 DE=-1.67D-04 OVMax= 2.23D-03 Cycle 6 Pass 1 IDiag 1: E= -547.205875067954 Delta-E= -0.000017182685 Rises=F Damp=F DIIS: error= 8.52D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -547.205875067954 IErMin= 6 ErrMin= 8.52D-05 ErrMax= 8.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-07 BMatP= 4.85D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.941D-03 0.535D-02 0.341D-01-0.113D+00-0.197D+00 0.127D+01 Coeff: -0.941D-03 0.535D-02 0.341D-01-0.113D+00-0.197D+00 0.127D+01 Gap= 0.494 Goal= None Shift= 0.000 RMSDP=2.01D-05 MaxDP=3.44D-04 DE=-1.72D-05 OVMax= 7.20D-04 Cycle 7 Pass 1 IDiag 1: E= -547.205876563828 Delta-E= -0.000001495875 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -547.205876563828 IErMin= 7 ErrMin= 1.32D-05 ErrMax= 1.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-08 BMatP= 4.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.351D-04-0.935D-03-0.352D-02 0.323D-01-0.442D-01-0.168D+00 Coeff-Com: 0.118D+01 Coeff: 0.351D-04-0.935D-03-0.352D-02 0.323D-01-0.442D-01-0.168D+00 Coeff: 0.118D+01 Gap= 0.494 Goal= None Shift= 0.000 RMSDP=3.72D-06 MaxDP=7.01D-05 DE=-1.50D-06 OVMax= 8.79D-05 Cycle 8 Pass 1 IDiag 1: E= -547.205876600983 Delta-E= -0.000000037155 Rises=F Damp=F DIIS: error= 3.18D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -547.205876600983 IErMin= 8 ErrMin= 3.18D-06 ErrMax= 3.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-10 BMatP= 1.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.223D-04-0.566D-04-0.527D-03-0.126D-02 0.105D-01-0.128D-01 Coeff-Com: -0.196D+00 0.120D+01 Coeff: 0.223D-04-0.566D-04-0.527D-03-0.126D-02 0.105D-01-0.128D-01 Coeff: -0.196D+00 0.120D+01 Gap= 0.494 Goal= None Shift= 0.000 RMSDP=6.14D-07 MaxDP=8.40D-06 DE=-3.72D-08 OVMax= 1.89D-05 Cycle 9 Pass 1 IDiag 1: E= -547.205876602422 Delta-E= -0.000000001439 Rises=F Damp=F DIIS: error= 4.58D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -547.205876602422 IErMin= 9 ErrMin= 4.58D-07 ErrMax= 4.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-11 BMatP= 5.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.657D-05 0.383D-04 0.224D-03-0.634D-03-0.810D-03 0.712D-02 Coeff-Com: 0.108D-01-0.274D+00 0.126D+01 Coeff: -0.657D-05 0.383D-04 0.224D-03-0.634D-03-0.810D-03 0.712D-02 Coeff: 0.108D-01-0.274D+00 0.126D+01 Gap= 0.494 Goal= None Shift= 0.000 RMSDP=1.27D-07 MaxDP=2.23D-06 DE=-1.44D-09 OVMax= 4.67D-06 Cycle 10 Pass 1 IDiag 1: E= -547.205876602487 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 1.28D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -547.205876602487 IErMin=10 ErrMin= 1.28D-07 ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-12 BMatP= 1.79D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-05-0.983D-05-0.430D-04 0.246D-03-0.253D-03-0.161D-02 Coeff-Com: 0.434D-02 0.526D-01-0.512D+00 0.146D+01 Coeff: 0.109D-05-0.983D-05-0.430D-04 0.246D-03-0.253D-03-0.161D-02 Coeff: 0.434D-02 0.526D-01-0.512D+00 0.146D+01 Gap= 0.494 Goal= None Shift= 0.000 RMSDP=4.90D-08 MaxDP=7.49D-07 DE=-6.54D-11 OVMax= 1.29D-06 Cycle 11 Pass 1 IDiag 1: E= -547.205876602492 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 3.74D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -547.205876602492 IErMin=11 ErrMin= 3.74D-08 ErrMax= 3.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-13 BMatP= 1.51D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.806D-07-0.101D-06 0.140D-07-0.294D-04 0.743D-04 0.520D-04 Coeff-Com: -0.170D-02 0.473D-02 0.398D-01-0.307D+00 0.126D+01 Coeff: 0.806D-07-0.101D-06 0.140D-07-0.294D-04 0.743D-04 0.520D-04 Coeff: -0.170D-02 0.473D-02 0.398D-01-0.307D+00 0.126D+01 Gap= 0.494 Goal= None Shift= 0.000 RMSDP=1.31D-08 MaxDP=2.02D-07 DE=-5.00D-12 OVMax= 2.89D-07 Cycle 12 Pass 1 IDiag 1: E= -547.205876602492 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.14D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -547.205876602492 IErMin=12 ErrMin= 1.14D-08 ErrMax= 1.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.79D-15 BMatP= 1.25D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-06 0.613D-06 0.337D-05-0.103D-04 0.822D-06 0.123D-03 Coeff-Com: 0.233D-04-0.599D-02 0.435D-01-0.944D-01-0.201D+00 0.126D+01 Coeff: -0.124D-06 0.613D-06 0.337D-05-0.103D-04 0.822D-06 0.123D-03 Coeff: 0.233D-04-0.599D-02 0.435D-01-0.944D-01-0.201D+00 0.126D+01 Gap= 0.494 Goal= None Shift= 0.000 RMSDP=3.77D-09 MaxDP=6.83D-08 DE= 4.55D-13 OVMax= 9.09D-08 SCF Done: E(ROHF) = -547.205876602 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0008 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 5.467853228558D+02 PE=-1.514858153601D+03 EE= 3.133494183524D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Thu Apr 4 19:30:13 2019, MaxMem= 13421772800 cpu: 14.4 (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= 3.99D-02 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 3.57D-04 Largest core mixing into a valence orbital is 1.59D-04 Largest valence mixing into a core orbital is 3.57D-04 Largest core mixing into a valence orbital is 1.59D-04 Range of M.O.s used for correlation: 8 73 NBasis= 73 NAE= 16 NBE= 16 NFC= 7 NFV= 0 NROrb= 66 NOA= 9 NOB= 9 NVA= 57 NVB= 57 Singles contribution to E2= -0.6480569203D-15 Leave Link 801 at Thu Apr 4 19:30:13 2019, MaxMem= 13421772800 cpu: 5.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 9 LenV= 13421488220 LASXX= 296035 LTotXX= 296035 LenRXX= 613705 LTotAB= 317670 MaxLAS= 1145826 LenRXY= 0 NonZer= 909740 LenScr= 1966080 LnRSAI= 1145826 LnScr1= 2162688 LExtra= 0 Total= 5888299 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 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= 13421488220 LASXX= 296035 LTotXX= 296035 LenRXX= 532683 LTotAB= 236648 MaxLAS= 1145826 LenRXY= 0 NonZer= 828718 LenScr= 1769472 LnRSAI= 1145826 LnScr1= 2162688 LExtra= 0 Total= 5610669 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 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 = 0.2718741427D-01 E2= -0.7770904022D-01 alpha-beta T2 = 0.1366115717D+00 E2= -0.3998668241D+00 beta-beta T2 = 0.2718741427D-01 E2= -0.7770904022D-01 ANorm= 0.1091323234D+01 E2 = -0.5552849046D+00 EUMP2 = -0.54776116150706D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.54720587660D+03 E(PMP2)= -0.54776116151D+03 Leave Link 804 at Thu Apr 4 19:30:14 2019, MaxMem= 13421772800 cpu: 12.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 13421772800. 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=4598553. 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= 2701 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)= -0.50427796D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 1.8940101D-01 conv= 1.00D-05. RLE energy= -0.5426598922 E3= 0.17961514D-01 EROMP3= -0.54774319999D+03 E4(SDQ)= -0.17982885D-01 ROMP4(SDQ)= -0.54776118288D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.54236617 E(Corr)= -547.74824277 NORM(A)= 0.10856606D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 9.3365014D-01 conv= 1.00D-05. RLE energy= -0.5364469567 DE(Corr)= -0.52475753 E(CORR)= -547.73063413 Delta= 1.76D-02 NORM(A)= 0.10832748D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 5.7635954D-01 conv= 1.00D-05. RLE energy= -0.5449455590 DE(Corr)= -0.53381587 E(CORR)= -547.73969247 Delta=-9.06D-03 NORM(A)= 0.10876201D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 5.1898002D-01 conv= 1.00D-05. RLE energy= -0.5515984544 DE(Corr)= -0.53532861 E(CORR)= -547.74120521 Delta=-1.51D-03 NORM(A)= 0.11062536D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 3.1384933D-01 conv= 1.00D-05. RLE energy= -0.5501273609 DE(Corr)= -0.55813652 E(CORR)= -547.76401313 Delta=-2.28D-02 NORM(A)= 0.10983648D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 5.6306002D-02 conv= 1.00D-05. RLE energy= -0.5501731274 DE(Corr)= -0.54865067 E(CORR)= -547.75452727 Delta= 9.49D-03 NORM(A)= 0.10998736D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 6.1435199D-03 conv= 1.00D-05. RLE energy= -0.5502158167 DE(Corr)= -0.55023116 E(CORR)= -547.75610776 Delta=-1.58D-03 NORM(A)= 0.11000061D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 2.1410814D-03 conv= 1.00D-05. RLE energy= -0.5502250121 DE(Corr)= -0.55022395 E(CORR)= -547.75610055 Delta= 7.21D-06 NORM(A)= 0.11000191D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 8.3446220D-04 conv= 1.00D-05. RLE energy= -0.5502189796 DE(Corr)= -0.55021355 E(CORR)= -547.75609015 Delta= 1.04D-05 NORM(A)= 0.11000217D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 2.7172096D-04 conv= 1.00D-05. RLE energy= -0.5502187099 DE(Corr)= -0.55022127 E(CORR)= -547.75609787 Delta=-7.72D-06 NORM(A)= 0.11000197D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 1.1837214D-04 conv= 1.00D-05. RLE energy= -0.5502190554 DE(Corr)= -0.55021843 E(CORR)= -547.75609503 Delta= 2.84D-06 NORM(A)= 0.11000196D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 3.9473937D-05 conv= 1.00D-05. RLE energy= -0.5502189653 DE(Corr)= -0.55021908 E(CORR)= -547.75609568 Delta=-6.44D-07 NORM(A)= 0.11000197D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 1.6897410D-05 conv= 1.00D-05. RLE energy= -0.5502192695 DE(Corr)= -0.55021919 E(CORR)= -547.75609579 Delta=-1.10D-07 NORM(A)= 0.11000200D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 234 NAB= 81 NAA= 36 NBB= 36. Norm of the A-vectors is 7.3072272D-06 conv= 1.00D-05. RLE energy= -0.5502192180 DE(Corr)= -0.55021920 E(CORR)= -547.75609581 Delta=-1.57D-08 NORM(A)= 0.11000202D+01 CI/CC converged in 14 iterations to DelEn=-1.57D-08 Conv= 1.00D-07 ErrA1= 7.31D-06 Conv= 1.00D-05 Largest amplitude= 8.85D-02 Time for triples= 4001.41 seconds. T4(CCSD)= -0.28062469D-01 T5(CCSD)= 0.27775287D-02 CCSD(T)= -0.54778138075D+03 Discarding MO integrals. Leave Link 913 at Thu Apr 4 19:33:33 2019, MaxMem= 13421772800 cpu: 4603.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) Virtual (B1) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -92.20682 -20.63847 -20.63844 -9.18639 -6.86883 Alpha occ. eigenvalues -- -6.86683 -6.86483 -1.51048 -1.40628 -0.87958 Alpha occ. eigenvalues -- -0.70259 -0.69707 -0.66647 -0.54276 -0.51816 Alpha occ. eigenvalues -- -0.49297 Alpha virt. eigenvalues -- 0.00106 0.08128 0.08334 0.08367 0.09530 Alpha virt. eigenvalues -- 0.20208 0.21174 0.22000 0.22869 0.25779 Alpha virt. eigenvalues -- 0.26185 0.26653 0.29738 0.37699 0.39454 Alpha virt. eigenvalues -- 0.42350 0.48431 0.48751 0.59447 0.67629 Alpha virt. eigenvalues -- 0.71501 0.74338 0.82154 0.91776 0.94788 Alpha virt. eigenvalues -- 0.97798 1.00729 1.02732 1.04356 1.04415 Alpha virt. eigenvalues -- 1.07040 1.21894 1.22567 1.27506 1.29152 Alpha virt. eigenvalues -- 1.33628 1.38788 1.53030 1.55050 1.60789 Alpha virt. eigenvalues -- 1.61013 1.62495 1.74027 1.82439 1.88297 Alpha virt. eigenvalues -- 2.82241 2.96413 3.54241 3.56224 3.58677 Alpha virt. eigenvalues -- 3.59448 3.61681 3.63190 3.64379 3.69237 Alpha virt. eigenvalues -- 3.70670 3.84171 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -92.20682 -20.63847 -20.63844 -9.18639 -6.86883 1 1 S 1S 1.00128 0.00000 0.00001 -0.27485 0.00000 2 2S -0.00441 0.00000 -0.00010 1.03713 0.00000 3 3S 0.00112 0.00000 0.00013 0.03937 0.00000 4 4S -0.00060 0.00000 0.00970 -0.01671 0.00000 5 5S -0.00003 0.00000 0.00269 -0.00192 0.00000 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 -0.00007 0.00000 0.00000 0.99647 8 6PZ -0.00007 0.00000 0.00012 -0.00918 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00123 0.00000 0.00000 0.01014 11 7PZ -0.00012 0.00000 -0.00132 -0.00366 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00659 0.00000 0.00000 -0.00133 14 8PZ 0.00004 0.00000 -0.00376 0.00239 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00031 0.00000 0.00000 -0.00016 17 9PZ 0.00000 0.00000 -0.00014 -0.00002 0.00000 18 10D 0 -0.00004 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0.00139 0.00070 0.00070 0.00000 43 8D-1 0.00551 0.00276 0.00276 0.00000 44 8D+2 0.00444 0.00222 0.00222 0.00000 45 8D-2 0.00394 0.00197 0.00197 0.00000 46 9D 0 0.00856 0.00428 0.00428 0.00000 47 9D+1 0.00687 0.00344 0.00344 0.00000 48 9D-1 0.00264 0.00132 0.00132 0.00000 49 9D+2 0.00452 0.00226 0.00226 0.00000 50 9D-2 0.01723 0.00861 0.00861 0.00000 51 3 O 1S 1.99924 0.99962 0.99962 0.00000 52 2S 0.86040 0.43020 0.43020 0.00000 53 3S 1.05478 0.52739 0.52739 0.00000 54 4S 0.13445 0.06722 0.06722 0.00000 55 5PX 0.81315 0.40658 0.40658 0.00000 56 5PY 0.89355 0.44678 0.44678 0.00000 57 5PZ 1.03658 0.51829 0.51829 0.00000 58 6PX 0.65884 0.32942 0.32942 0.00000 59 6PY 0.51663 0.25831 0.25831 0.00000 60 6PZ 0.66170 0.33085 0.33085 0.00000 61 7PX 0.04065 0.02033 0.02033 0.00000 62 7PY 0.01127 0.00564 0.00564 0.00000 63 7PZ 0.02321 0.01160 0.01160 0.00000 64 8D 0 0.00248 0.00124 0.00124 0.00000 65 8D+1 0.00139 0.00070 0.00070 0.00000 66 8D-1 0.00551 0.00276 0.00276 0.00000 67 8D+2 0.00444 0.00222 0.00222 0.00000 68 8D-2 0.00394 0.00197 0.00197 0.00000 69 9D 0 0.00856 0.00428 0.00428 0.00000 70 9D+1 0.00687 0.00344 0.00344 0.00000 71 9D-1 0.00264 0.00132 0.00132 0.00000 72 9D+2 0.00452 0.00226 0.00226 0.00000 73 9D-2 0.01723 0.00861 0.00861 0.00000 Condensed to atoms (all electrons): 1 2 3 1 S 13.931437 0.272230 0.272230 2 O 0.272230 8.493662 -0.003840 3 O 0.272230 -0.003840 8.493662 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 1.524103 0.000000 2 O -0.762051 0.000000 3 O -0.762051 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 1.524103 0.000000 2 O -0.762051 0.000000 3 O -0.762051 0.000000 Electronic spatial extent (au): = 157.2621 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.0816 Tot= 2.0816 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.8382 YY= -28.0558 ZZ= -23.1655 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1816 YY= -4.0360 ZZ= 0.8544 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.5089 XYY= 0.0000 XXY= 0.0000 XXZ= 0.3234 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.8224 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -19.0725 YYYY= -133.8407 ZZZZ= -42.9923 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -24.4108 XXZZ= -9.9128 YYZZ= -27.8993 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.075175357906D+02 E-N=-1.514858153681D+03 KE= 5.467853228558D+02 Symmetry A1 KE= 3.939105905873D+02 Symmetry A2 KE= 4.235678843747D+00 Symmetry B1 KE= 3.903241742037D+01 Symmetry B2 KE= 1.096066360044D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -92.206819 121.182657 2 (B2)--O -20.638467 29.203219 3 (A1)--O -20.638439 29.203681 4 (A1)--O -9.186387 18.705585 5 (B2)--O -6.868831 17.589874 6 (B1)--O -6.866835 17.593486 7 (A1)--O -6.864833 17.609016 8 (A1)--O -1.510480 2.790236 9 (B2)--O -1.406284 2.980541 10 (A1)--O -0.879584 2.981951 11 (B2)--O -0.702591 2.666043 12 (A1)--O -0.697074 2.098674 13 (B1)--O -0.666474 1.922723 14 (B2)--O -0.542765 2.363641 15 (A2)--O -0.518162 2.117839 16 (A1)--O -0.492972 2.383495 17 (B1)--V 0.001063 1.948249 18 (A1)--V 0.081284 0.232916 19 (A1)--V 0.083340 0.303507 20 (B2)--V 0.083670 0.212801 21 (B1)--V 0.095300 0.398872 22 (B2)--V 0.202076 0.347505 23 (A1)--V 0.211744 0.858661 24 (A1)--V 0.220002 0.369505 25 (A2)--V 0.228688 0.360536 26 (B1)--V 0.257792 0.510536 27 (B2)--V 0.261853 1.189071 28 (A1)--V 0.266531 1.204172 29 (B2)--V 0.297383 0.532787 30 (A1)--V 0.376986 0.818830 31 (B1)--V 0.394540 0.886020 32 (B2)--V 0.423496 1.052570 33 (A1)--V 0.484305 2.062986 34 (A2)--V 0.487505 0.991456 35 (A1)--V 0.594470 1.444446 36 (B2)--V 0.676287 1.728208 37 (B1)--V 0.715009 2.482570 38 (A1)--V 0.743376 2.149844 39 (B2)--V 0.821544 2.048832 40 (A1)--V 0.917760 1.931384 41 (A2)--V 0.947883 1.602947 42 (A1)--V 0.977977 1.690759 43 (B1)--V 1.007289 1.346242 44 (B1)--V 1.027321 1.802085 45 (A1)--V 1.043555 1.473416 46 (B2)--V 1.044151 1.384270 47 (A2)--V 1.070399 1.365171 48 (A1)--V 1.218938 2.728132 49 (B2)--V 1.225669 2.066471 50 (B1)--V 1.275057 2.482329 51 (B2)--V 1.291521 2.293121 52 (A2)--V 1.336284 2.831379 53 (A1)--V 1.387877 2.784527 54 (A1)--V 1.530302 4.092049 55 (B2)--V 1.550500 4.217962 56 (B1)--V 1.607889 3.661476 57 (A2)--V 1.610129 3.191927 58 (B2)--V 1.624953 4.286495 59 (A1)--V 1.740270 3.629535 60 (B2)--V 1.824387 3.752065 61 (A1)--V 1.882972 3.537125 62 (B2)--V 2.822411 5.200915 63 (A1)--V 2.964126 5.332203 64 (B1)--V 3.542411 4.803078 65 (A1)--V 3.562239 4.834159 66 (A2)--V 3.586767 4.841982 67 (B2)--V 3.594479 4.861837 68 (B1)--V 3.616807 4.936624 69 (A1)--V 3.631901 5.015695 70 (A2)--V 3.643794 4.966982 71 (B2)--V 3.692371 5.042150 72 (A1)--V 3.706705 5.494782 73 (B2)--V 3.841708 5.658208 Total kinetic energy from orbitals= 5.467853228558D+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 Thu Apr 4 19:33:33 2019, MaxMem= 13421772800 cpu: 4.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\O2S1\LOOS\04-Apr-2019 \0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\S\O,1,1.4425542 6\O,1,1.44255426,2,119.22404594\\Version=ES64L-G09RevD.01\State=1-A1\H F=-547.2058766\MP2=-547.7611615\MP3=-547.7432\PUHF=-547.2058766\PMP2-0 =-547.7611615\MP4SDQ=-547.7611829\CCSD=-547.7560958\CCSD(T)=-547.78138 07\RMSD=3.770e-09\PG=C02V [C2(S1),SGV(O2)]\\@ HE THAT RISETH LATE MUST TROT ALL DAY. -- BENJAMIN FRANKLIN Job cpu time: 0 days 1 hours 17 minutes 38.4 seconds. File lengths (MBytes): RWF= 88 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 4 19:33:34 2019.