Entering Gaussian System, Link 0=g09 Input=H2S.inp Output=H2S.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-105229.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 105230. 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 18:55:44 2019, MaxMem= 13421772800 cpu: 1.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S X 1 1. H 1 R 2 A H 1 R 2 A 3 180. 0 Variables: R 1.34532 A 46.20926 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 1 1 AtmWgt= 31.9720718 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= 16.0000000 1.0000000 1.0000000 Leave Link 101 at Thu Apr 4 18:55:44 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 1 0 0.971148 0.000000 0.930996 3 1 0 -0.971148 0.000000 0.930996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 S 0.000000 2 H 1.345318 0.000000 3 H 1.345318 1.942295 0.000000 Stoichiometry H2S Framework group C2V[C2(S),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 16 0 0.000000 0.000000 0.103444 2 1 0 0.000000 0.971148 -0.827552 3 1 0 0.000000 -0.971148 -0.827552 --------------------------------------------------------------------- Rotational constants (GHZ): 307.5089473 265.8468824 142.5821291 Leave Link 202 at Thu Apr 4 18:55:44 2019, MaxMem= 13421772800 cpu: 0.3 (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: 10 primitive shells out of 67 were deleted. AO basis set (Overlap normalization): Atom S1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.195480818068 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 0.195480818068 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 0.195480818068 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 0.195480818068 0.1570000000D+00 0.1000000000D+01 Atom S1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.195480818068 0.5070000000D-01 0.1000000000D+01 Atom S1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.195480818068 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 0.195480818068 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 0.195480818068 0.1407000000D+00 0.1000000000D+01 Atom S1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.195480818068 0.3990000000D-01 0.1000000000D+01 Atom S1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.195480818068 0.4790000000D+00 0.1000000000D+01 Atom S1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.195480818068 0.1520000000D+00 0.1000000000D+01 Atom H2 Shell 12 S 3 bf 28 - 28 0.000000000000 1.835203005100 -1.563846544547 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H2 Shell 13 S 1 bf 29 - 29 0.000000000000 1.835203005100 -1.563846544547 0.1220000000D+00 0.1000000000D+01 Atom H2 Shell 14 S 1 bf 30 - 30 0.000000000000 1.835203005100 -1.563846544547 0.2974000000D-01 0.1000000000D+01 Atom H2 Shell 15 P 1 bf 31 - 33 0.000000000000 1.835203005100 -1.563846544547 0.7270000000D+00 0.1000000000D+01 Atom H2 Shell 16 P 1 bf 34 - 36 0.000000000000 1.835203005100 -1.563846544547 0.1410000000D+00 0.1000000000D+01 Atom H3 Shell 17 S 3 bf 37 - 37 0.000000000000 -1.835203005100 -1.563846544547 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H3 Shell 18 S 1 bf 38 - 38 0.000000000000 -1.835203005100 -1.563846544547 0.1220000000D+00 0.1000000000D+01 Atom H3 Shell 19 S 1 bf 39 - 39 0.000000000000 -1.835203005100 -1.563846544547 0.2974000000D-01 0.1000000000D+01 Atom H3 Shell 20 P 1 bf 40 - 42 0.000000000000 -1.835203005100 -1.563846544547 0.7270000000D+00 0.1000000000D+01 Atom H3 Shell 21 P 1 bf 43 - 45 0.000000000000 -1.835203005100 -1.563846544547 0.1410000000D+00 0.1000000000D+01 There are 22 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 13 symmetry adapted cartesian basis functions of B2 symmetry. There are 20 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. 45 basis functions, 103 primitive gaussians, 47 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 12.8595610991 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 18:55:44 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= 45 RedAO= T EigKep= 1.09D-03 NBF= 20 4 8 13 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 8 13 Leave Link 302 at Thu Apr 4 18:55:44 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 18:55:44 2019, MaxMem= 13421772800 cpu: 0.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.97D-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= -398.348007930514 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Leave Link 401 at Thu Apr 4 18:55:44 2019, MaxMem= 13421772800 cpu: 3.9 (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=1419662. IVT= 26779 IEndB= 26779 NGot= 13421772800 MDV= 13421457157 LenX= 13421457157 LenY= 13421454507 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= 1035 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -398.680813141523 DIIS: error= 3.23D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -398.680813141523 IErMin= 1 ErrMin= 3.23D-02 ErrMax= 3.23D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-02 BMatP= 3.83D-02 IDIUse=3 WtCom= 6.77D-01 WtEn= 3.23D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.445 Goal= None Shift= 0.000 GapD= 0.445 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=4.44D-03 MaxDP=5.99D-02 OVMax= 3.79D-02 Cycle 2 Pass 1 IDiag 1: E= -398.697306555487 Delta-E= -0.016493413964 Rises=F Damp=F DIIS: error= 2.74D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -398.697306555487 IErMin= 2 ErrMin= 2.74D-03 ErrMax= 2.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-04 BMatP= 3.83D-02 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.74D-02 Coeff-Com: -0.223D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.217D-01 0.102D+01 Gap= 0.426 Goal= None Shift= 0.000 RMSDP=8.94D-04 MaxDP=1.96D-02 DE=-1.65D-02 OVMax= 1.13D-02 Cycle 3 Pass 1 IDiag 1: E= -398.697971840692 Delta-E= -0.000665285205 Rises=F Damp=F DIIS: error= 1.46D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -398.697971840692 IErMin= 3 ErrMin= 1.46D-03 ErrMax= 1.46D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-05 BMatP= 5.64D-04 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.46D-02 Coeff-Com: -0.788D-02 0.168D+00 0.840D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.777D-02 0.165D+00 0.842D+00 Gap= 0.419 Goal= None Shift= 0.000 RMSDP=1.81D-04 MaxDP=2.71D-03 DE=-6.65D-04 OVMax= 4.11D-03 Cycle 4 Pass 1 IDiag 1: E= -398.698050067642 Delta-E= -0.000078226950 Rises=F Damp=F DIIS: error= 5.05D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -398.698050067642 IErMin= 4 ErrMin= 5.05D-04 ErrMax= 5.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-06 BMatP= 4.97D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.05D-03 Coeff-Com: 0.203D-02-0.105D+00-0.244D+00 0.135D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.202D-02-0.104D+00-0.243D+00 0.135D+01 Gap= 0.419 Goal= None Shift= 0.000 RMSDP=8.34D-05 MaxDP=5.99D-04 DE=-7.82D-05 OVMax= 2.00D-03 Cycle 5 Pass 1 IDiag 1: E= -398.698063611079 Delta-E= -0.000013543436 Rises=F Damp=F DIIS: error= 9.57D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -398.698063611079 IErMin= 5 ErrMin= 9.57D-05 ErrMax= 9.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-07 BMatP= 3.97D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-03 0.350D-02-0.343D-02-0.150D+00 0.115D+01 Coeff: 0.232D-03 0.350D-02-0.343D-02-0.150D+00 0.115D+01 Gap= 0.419 Goal= None Shift= 0.000 RMSDP=1.81D-05 MaxDP=1.90D-04 DE=-1.35D-05 OVMax= 4.24D-04 Cycle 6 Pass 1 IDiag 1: E= -398.698064041579 Delta-E= -0.000000430501 Rises=F Damp=F DIIS: error= 2.29D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -398.698064041579 IErMin= 6 ErrMin= 2.29D-05 ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-09 BMatP= 1.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-03 0.587D-02 0.172D-01-0.705D-01-0.112D+00 0.116D+01 Coeff: -0.118D-03 0.587D-02 0.172D-01-0.705D-01-0.112D+00 0.116D+01 Gap= 0.419 Goal= None Shift= 0.000 RMSDP=3.94D-06 MaxDP=4.10D-05 DE=-4.31D-07 OVMax= 9.39D-05 Cycle 7 Pass 1 IDiag 1: E= -398.698064062862 Delta-E= -0.000000021282 Rises=F Damp=F DIIS: error= 2.31D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -398.698064062862 IErMin= 7 ErrMin= 2.31D-06 ErrMax= 2.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-10 BMatP= 6.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-04-0.117D-02-0.298D-02 0.182D-01-0.246D-01-0.185D+00 Coeff-Com: 0.120D+01 Coeff: 0.116D-04-0.117D-02-0.298D-02 0.182D-01-0.246D-01-0.185D+00 Coeff: 0.120D+01 Gap= 0.419 Goal= None Shift= 0.000 RMSDP=6.44D-07 MaxDP=8.62D-06 DE=-2.13D-08 OVMax= 1.53D-05 Cycle 8 Pass 1 IDiag 1: E= -398.698064063467 Delta-E= -0.000000000605 Rises=F Damp=F DIIS: error= 5.33D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -398.698064063467 IErMin= 8 ErrMin= 5.33D-07 ErrMax= 5.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-12 BMatP= 1.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-05 0.339D-03 0.720D-03-0.551D-02 0.123D-01 0.492D-01 Coeff-Com: -0.502D+00 0.145D+01 Coeff: -0.233D-05 0.339D-03 0.720D-03-0.551D-02 0.123D-01 0.492D-01 Coeff: -0.502D+00 0.145D+01 Gap= 0.419 Goal= None Shift= 0.000 RMSDP=1.51D-07 MaxDP=2.15D-06 DE=-6.05D-10 OVMax= 3.88D-06 Cycle 9 Pass 1 IDiag 1: E= -398.698064063498 Delta-E= -0.000000000030 Rises=F Damp=F DIIS: error= 7.21D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -398.698064063498 IErMin= 9 ErrMin= 7.21D-08 ErrMax= 7.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-13 BMatP= 8.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-06-0.402D-04-0.740D-04 0.684D-03-0.204D-02-0.546D-02 Coeff-Com: 0.769D-01-0.332D+00 0.126D+01 Coeff: 0.200D-06-0.402D-04-0.740D-04 0.684D-03-0.204D-02-0.546D-02 Coeff: 0.769D-01-0.332D+00 0.126D+01 Gap= 0.419 Goal= None Shift= 0.000 RMSDP=2.67D-08 MaxDP=2.36D-07 DE=-3.05D-11 OVMax= 5.18D-07 Cycle 10 Pass 1 IDiag 1: E= -398.698064063500 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 8.65D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -398.698064063500 IErMin=10 ErrMin= 8.65D-09 ErrMax= 8.65D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-15 BMatP= 1.33D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.322D-07 0.850D-05 0.155D-04-0.151D-03 0.484D-03 0.120D-02 Coeff-Com: -0.179D-01 0.825D-01-0.366D+00 0.130D+01 Coeff: -0.322D-07 0.850D-05 0.155D-04-0.151D-03 0.484D-03 0.120D-02 Coeff: -0.179D-01 0.825D-01-0.366D+00 0.130D+01 Gap= 0.419 Goal= None Shift= 0.000 RMSDP=2.56D-09 MaxDP=2.37D-08 DE=-2.16D-12 OVMax= 4.68D-08 SCF Done: E(ROHF) = -398.698064063 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0002 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 3.986107514172D+02 PE=-9.749965739822D+02 EE= 1.648281974025D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Thu Apr 4 18:55:45 2019, MaxMem= 13421772800 cpu: 9.0 (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= 2.97D-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 3.32D-04 Largest core mixing into a valence orbital is 1.47D-04 Largest valence mixing into a core orbital is 3.32D-04 Largest core mixing into a valence orbital is 1.47D-04 Range of M.O.s used for correlation: 6 45 NBasis= 45 NAE= 9 NBE= 9 NFC= 5 NFV= 0 NROrb= 40 NOA= 4 NOB= 4 NVA= 36 NVB= 36 **** Warning!!: The largest alpha MO coefficient is 0.13309734D+02 **** Warning!!: The largest beta MO coefficient is 0.13309734D+02 Singles contribution to E2= -0.1446554297D-15 Leave Link 801 at Thu Apr 4 18:55:45 2019, MaxMem= 13421772800 cpu: 4.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 4 LenV= 13421556158 LASXX= 30213 LTotXX= 30213 LenRXX= 63640 LTotAB= 33427 MaxLAS= 134400 LenRXY= 0 NonZer= 93853 LenScr= 720896 LnRSAI= 134400 LnScr1= 720896 LExtra= 0 Total= 1639832 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 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= 13421556158 LASXX= 30213 LTotXX= 30213 LenRXX= 57322 LTotAB= 27109 MaxLAS= 134400 LenRXY= 0 NonZer= 87535 LenScr= 720896 LnRSAI= 134400 LnScr1= 720896 LExtra= 0 Total= 1633514 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 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 = 0.7954069180D-02 E2= -0.1695051346D-01 alpha-beta T2 = 0.5248791932D-01 E2= -0.1212353698D+00 beta-beta T2 = 0.7954069180D-02 E2= -0.1695051346D-01 ANorm= 0.1033632458D+01 E2 = -0.1551363967D+00 EUMP2 = -0.39885320046018D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.39869806406D+03 E(PMP2)= -0.39885320046D+03 Leave Link 804 at Thu Apr 4 18:55:45 2019, MaxMem= 13421772800 cpu: 4.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 13421772800. Frozen-core window: NFC= 5 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=1360839. 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= 1035 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)= 0.24638931D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 3.6206660D-02 conv= 1.00D-05. RLE energy= -0.1513955690 E3= -0.20805672D-01 EROMP3= -0.39887400613D+03 E4(SDQ)= -0.17525051D-02 ROMP4(SDQ)= -0.39887575864D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.15130314 E(Corr)= -398.84936720 NORM(A)= 0.10318364D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.0118405D-01 conv= 1.00D-05. RLE energy= -0.1576747970 DE(Corr)= -0.17177410 E(CORR)= -398.86983817 Delta=-2.05D-02 NORM(A)= 0.10345675D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.5539069D-01 conv= 1.00D-05. RLE energy= -0.1650012385 DE(Corr)= -0.17310272 E(CORR)= -398.87116679 Delta=-1.33D-03 NORM(A)= 0.10383144D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 9.9088510D-02 conv= 1.00D-05. RLE energy= -0.1767222681 DE(Corr)= -0.17482965 E(CORR)= -398.87289372 Delta=-1.73D-03 NORM(A)= 0.10452093D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 8.6955295D-03 conv= 1.00D-05. RLE energy= -0.1780486892 DE(Corr)= -0.17757016 E(CORR)= -398.87563422 Delta=-2.74D-03 NORM(A)= 0.10460902D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.9498626D-03 conv= 1.00D-05. RLE energy= -0.1778133340 DE(Corr)= -0.17786883 E(CORR)= -398.87593290 Delta=-2.99D-04 NORM(A)= 0.10459478D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.2667771D-04 conv= 1.00D-05. RLE energy= -0.1778196329 DE(Corr)= -0.17781757 E(CORR)= -398.87588163 Delta= 5.13D-05 NORM(A)= 0.10459545D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 8.1077999D-05 conv= 1.00D-05. RLE energy= -0.1778193919 DE(Corr)= -0.17781948 E(CORR)= -398.87588354 Delta=-1.91D-06 NORM(A)= 0.10459542D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.0784315D-05 conv= 1.00D-05. RLE energy= -0.1778190168 DE(Corr)= -0.17781906 E(CORR)= -398.87588312 Delta= 4.20D-07 NORM(A)= 0.10459540D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 6.8811703D-06 conv= 1.00D-05. RLE energy= -0.1778190286 DE(Corr)= -0.17781903 E(CORR)= -398.87588309 Delta= 2.78D-08 NORM(A)= 0.10459540D+01 CI/CC converged in 10 iterations to DelEn= 2.78D-08 Conv= 1.00D-07 ErrA1= 6.88D-06 Conv= 1.00D-05 Largest amplitude= 3.35D-02 Time for triples= 1180.68 seconds. T4(CCSD)= -0.49503916D-02 T5(CCSD)= 0.89994465D-04 CCSD(T)= -0.39888074349D+03 Discarding MO integrals. Leave Link 913 at Thu Apr 4 18:56:44 2019, MaxMem= 13421772800 cpu: 1354.4 (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) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -91.97197 -8.97371 -6.65576 -6.65471 -6.65228 Alpha occ. eigenvalues -- -0.98257 -0.58798 -0.50095 -0.38480 Alpha virt. eigenvalues -- 0.03435 0.06177 0.11229 0.11956 0.12483 Alpha virt. eigenvalues -- 0.17687 0.20918 0.24088 0.27686 0.31395 Alpha virt. eigenvalues -- 0.31933 0.41588 0.46604 0.48038 0.53558 Alpha virt. eigenvalues -- 0.53644 0.54055 0.57609 0.60453 0.84012 Alpha virt. eigenvalues -- 0.87009 0.87208 0.89455 1.12543 1.14798 Alpha virt. eigenvalues -- 1.16703 1.17547 1.26031 1.39729 1.61486 Alpha virt. eigenvalues -- 1.84467 1.84911 1.89818 2.00171 2.35670 Alpha virt. eigenvalues -- 2.43796 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -91.97197 -8.97371 -6.65576 -6.65471 -6.65228 1 1 S 1S 1.00127 -0.27472 0.00000 -0.00193 0.00000 2 2S -0.00432 1.03778 0.00000 0.00683 0.00000 3 3S 0.00119 0.04258 0.00000 -0.00195 0.00000 4 4S -0.00248 -0.04874 0.00000 0.00365 0.00000 5 5S -0.00050 -0.00843 0.00000 0.00145 0.00000 6 6PX 0.00000 0.00000 0.00000 0.00000 0.99691 7 6PY 0.00000 0.00000 0.99605 0.00000 0.00000 8 6PZ -0.00006 -0.00611 0.00000 0.99634 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00924 10 7PY 0.00000 0.00000 0.01222 0.00000 0.00000 11 7PZ -0.00006 -0.00255 0.00000 0.01102 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 -0.00010 13 8PY 0.00000 0.00000 -0.00557 0.00000 0.00000 14 8PZ 0.00085 0.01628 0.00000 -0.00268 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 -0.00003 16 9PY 0.00000 0.00000 -0.00006 0.00000 0.00000 17 9PZ 0.00010 0.00183 0.00000 -0.00022 0.00000 18 10D 0 0.00001 0.00029 0.00000 -0.00057 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00039 20 10D-1 0.00000 0.00000 -0.00082 0.00000 0.00000 21 10D+2 -0.00003 -0.00084 0.00000 0.00003 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 -0.00007 -0.00154 0.00000 0.00082 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00025 25 11D-1 0.00000 0.00000 0.00194 0.00000 0.00000 26 11D+2 0.00018 0.00348 0.00000 -0.00023 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 H 1S 0.00002 0.00055 0.00044 -0.00057 0.00000 29 2S 0.00111 0.02065 0.00531 -0.00205 0.00000 30 3S 0.00006 0.00100 -0.00024 -0.00018 0.00000 31 4PX 0.00000 0.00000 0.00000 0.00000 0.00004 32 4PY 0.00003 0.00047 0.00002 0.00015 0.00000 33 4PZ -0.00004 -0.00061 0.00006 -0.00018 0.00000 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00002 35 5PY -0.00032 -0.00574 -0.00121 0.00060 0.00000 36 5PZ 0.00032 0.00566 0.00131 -0.00014 0.00000 37 3 H 1S 0.00002 0.00055 -0.00044 -0.00057 0.00000 38 2S 0.00111 0.02065 -0.00531 -0.00205 0.00000 39 3S 0.00006 0.00100 0.00024 -0.00018 0.00000 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00004 41 4PY -0.00003 -0.00047 0.00002 -0.00015 0.00000 42 4PZ -0.00004 -0.00061 -0.00006 -0.00018 0.00000 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00002 44 5PY 0.00032 0.00574 -0.00121 -0.00060 0.00000 45 5PZ 0.00032 0.00566 -0.00131 -0.00014 0.00000 6 7 8 9 10 (A1)--O (B2)--O (A1)--O (B1)--O (A1)--V Eigenvalues -- -0.98257 -0.58798 -0.50095 -0.38480 0.03435 1 1 S 1S 0.07075 0.00000 0.02920 0.00000 0.01171 2 2S -0.26164 0.00000 -0.11108 0.00000 -0.05526 3 3S 0.44920 0.00000 0.19749 0.00000 0.06404 4 4S 0.41758 0.00000 0.33515 0.00000 0.54122 5 5S 0.01039 0.00000 0.05695 0.00000 2.29730 6 6PX 0.00000 0.00000 0.00000 -0.24655 0.00000 7 6PY 0.00000 -0.19204 0.00000 0.00000 0.00000 8 6PZ 0.04102 0.00000 -0.20940 0.00000 0.02790 9 7PX 0.00000 0.00000 0.00000 0.57556 0.00000 10 7PY 0.00000 0.41785 0.00000 0.00000 0.00000 11 7PZ -0.07263 0.00000 0.46866 0.00000 -0.05409 12 8PX 0.00000 0.00000 0.00000 0.50503 0.00000 13 8PY 0.00000 0.24115 0.00000 0.00000 0.00000 14 8PZ -0.02065 0.00000 0.33080 0.00000 -0.47162 15 9PX 0.00000 0.00000 0.00000 0.05372 0.00000 16 9PY 0.00000 -0.02417 0.00000 0.00000 0.00000 17 9PZ -0.00067 0.00000 0.01118 0.00000 -0.61484 18 10D 0 0.00711 0.00000 -0.02272 0.00000 -0.00273 19 10D+1 0.00000 0.00000 0.00000 -0.01580 0.00000 20 10D-1 0.00000 -0.08386 0.00000 0.00000 0.00000 21 10D+2 -0.01286 0.00000 0.02626 0.00000 0.00585 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 -0.00411 0.00000 -0.01334 0.00000 0.05700 24 11D+1 0.00000 0.00000 0.00000 -0.00581 0.00000 25 11D-1 0.00000 -0.01069 0.00000 0.00000 0.00000 26 11D+2 0.00399 0.00000 0.01088 0.00000 -0.08143 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 H 1S 0.18367 0.31002 -0.21259 0.00000 -0.01178 29 2S 0.01469 0.12421 -0.09787 0.00000 -0.64945 30 3S 0.00158 0.03572 -0.00822 0.00000 -1.31106 31 4PX 0.00000 0.00000 0.00000 0.01861 0.00000 32 4PY -0.01956 -0.01095 0.01686 0.00000 -0.00507 33 4PZ 0.01727 0.02039 -0.00418 0.00000 0.00550 34 5PX 0.00000 0.00000 0.00000 0.01896 0.00000 35 5PY 0.00060 -0.00106 0.00489 0.00000 0.14500 36 5PZ -0.00415 0.00526 -0.00057 0.00000 -0.12501 37 3 H 1S 0.18367 -0.31002 -0.21259 0.00000 -0.01178 38 2S 0.01469 -0.12421 -0.09787 0.00000 -0.64945 39 3S 0.00158 -0.03572 -0.00822 0.00000 -1.31106 40 4PX 0.00000 0.00000 0.00000 0.01861 0.00000 41 4PY 0.01956 -0.01095 -0.01686 0.00000 0.00507 42 4PZ 0.01727 -0.02039 -0.00418 0.00000 0.00550 43 5PX 0.00000 0.00000 0.00000 0.01896 0.00000 44 5PY -0.00060 -0.00106 -0.00489 0.00000 -0.14500 45 5PZ -0.00415 -0.00526 -0.00057 0.00000 -0.12501 11 12 13 14 15 (B2)--V (A1)--V (B2)--V (B1)--V (A1)--V Eigenvalues -- 0.06177 0.11229 0.11956 0.12483 0.17687 1 1 S 1S 0.00000 -0.00576 0.00000 0.00000 -0.03074 2 2S 0.00000 0.04655 0.00000 0.00000 0.05667 3 3S 0.00000 -0.00176 0.00000 0.00000 -0.31047 4 4S 0.00000 -0.40816 0.00000 0.00000 0.94973 5 5S 0.00000 -0.94996 0.00000 0.00000 5.89282 6 6PX 0.00000 0.00000 0.00000 0.07104 0.00000 7 6PY 0.04467 0.00000 -0.04193 0.00000 0.00000 8 6PZ 0.00000 0.04716 0.00000 0.00000 -0.05806 9 7PX 0.00000 0.00000 0.00000 -0.14241 0.00000 10 7PY -0.11396 0.00000 0.07534 0.00000 0.00000 11 7PZ 0.00000 -0.10130 0.00000 0.00000 0.18427 12 8PX 0.00000 0.00000 0.00000 -0.44928 0.00000 13 8PY -0.03844 0.00000 1.02664 0.00000 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0.00000 0.00069 41 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4PZ -0.00003 0.00000 0.00000 0.00000 0.00000 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00033 44 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 5PZ 0.00002 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4PY 0.00157 42 4PZ 0.00000 0.00146 43 5PX 0.00000 0.00000 0.00072 44 5PY 0.00007 0.00000 0.00000 0.00012 45 5PZ 0.00000 0.00003 0.00000 0.00000 0.00016 Gross orbital populations: Total Alpha Beta Spin 1 1 S 1S 2.00012 1.00006 1.00006 0.00000 2 2S 2.00891 1.00446 1.00446 0.00000 3 3S 0.91493 0.45747 0.45747 0.00000 4 4S 0.86024 0.43012 0.43012 0.00000 5 5S 0.02547 0.01273 0.01273 0.00000 6 6PX 1.99754 0.99877 0.99877 0.00000 7 6PY 1.99514 0.99757 0.99757 0.00000 8 6PZ 1.99610 0.99805 0.99805 0.00000 9 7PX 0.96986 0.48493 0.48493 0.00000 10 7PY 0.60838 0.30419 0.30419 0.00000 11 7PZ 0.74245 0.37122 0.37122 0.00000 12 8PX 0.91760 0.45880 0.45880 0.00000 13 8PY 0.39912 0.19956 0.19956 0.00000 14 8PZ 0.57515 0.28757 0.28757 0.00000 15 9PX 0.05416 0.02708 0.02708 0.00000 16 9PY -0.02119 -0.01059 -0.01059 0.00000 17 9PZ 0.01046 0.00523 0.00523 0.00000 18 10D 0 0.00410 0.00205 0.00205 0.00000 19 10D+1 0.00107 0.00053 0.00053 0.00000 20 10D-1 0.05436 0.02718 0.02718 0.00000 21 10D+2 0.00804 0.00402 0.00402 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00205 0.00103 0.00103 0.00000 24 11D+1 0.00046 0.00023 0.00023 0.00000 25 11D-1 0.00792 0.00396 0.00396 0.00000 26 11D+2 0.00228 0.00114 0.00114 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 28 2 H 1S 0.69306 0.34653 0.34653 0.00000 29 2S 0.17267 0.08633 0.08633 0.00000 30 3S 0.00940 0.00470 0.00470 0.00000 31 4PX 0.00850 0.00425 0.00425 0.00000 32 4PY 0.01309 0.00655 0.00655 0.00000 33 4PZ 0.01258 0.00629 0.00629 0.00000 34 5PX 0.02116 0.01058 0.01058 0.00000 35 5PY 0.00180 0.00090 0.00090 0.00000 36 5PZ 0.00039 0.00019 0.00019 0.00000 37 3 H 1S 0.69306 0.34653 0.34653 0.00000 38 2S 0.17267 0.08633 0.08633 0.00000 39 3S 0.00940 0.00470 0.00470 0.00000 40 4PX 0.00850 0.00425 0.00425 0.00000 41 4PY 0.01309 0.00655 0.00655 0.00000 42 4PZ 0.01258 0.00629 0.00629 0.00000 43 5PX 0.02116 0.01058 0.01058 0.00000 44 5PY 0.00180 0.00090 0.00090 0.00000 45 5PZ 0.00039 0.00019 0.00019 0.00000 Condensed to atoms (all electrons): 1 2 3 1 S 15.429748 0.352481 0.352481 2 H 0.352481 0.610546 -0.030382 3 H 0.352481 -0.030382 0.610546 Atomic-Atomic Spin Densities. 1 2 3 1 S 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 S -0.134710 0.000000 2 H 0.067355 0.000000 3 H 0.067355 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 0.000000 0.000000 Electronic spatial extent (au): = 44.1756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.1377 Tot= 1.1377 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.9895 YY= -12.2974 ZZ= -13.6695 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6707 YY= 2.0214 ZZ= 0.6493 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.4449 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3384 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.2064 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25.4449 YYYY= -22.2962 ZZZZ= -24.5771 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.4459 XXZZ= -8.6750 YYZZ= -6.5807 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.285956109908D+01 E-N=-9.749965739607D+02 KE= 3.986107514172D+02 Symmetry A1 KE= 3.223171145816D+02 Symmetry A2 KE= 5.336145432834D-33 Symmetry B1 KE= 3.853697342662D+01 Symmetry B2 KE= 3.775666340899D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -91.971969 121.178981 2 (A1)--O -8.973706 18.693928 3 (B2)--O -6.655758 17.576928 4 (A1)--O -6.654711 17.587085 5 (B1)--O -6.652279 17.604558 6 (A1)--O -0.982568 2.036992 7 (B2)--O -0.587978 1.301403 8 (A1)--O -0.500947 1.661572 9 (B1)--O -0.384799 1.663929 10 (A1)--V 0.034351 0.131227 11 (B2)--V 0.061770 0.124299 12 (A1)--V 0.112285 0.203284 13 (B2)--V 0.119561 0.289510 14 (B1)--V 0.124829 0.260024 15 (A1)--V 0.176874 0.607870 16 (B2)--V 0.209176 0.934743 17 (A1)--V 0.240878 0.654761 18 (A1)--V 0.276862 0.502878 19 (A2)--V 0.313949 0.486057 20 (B1)--V 0.319334 0.510640 21 (B2)--V 0.415882 0.644795 22 (A1)--V 0.466036 0.701520 23 (B2)--V 0.480384 0.601959 24 (A1)--V 0.535578 0.827536 25 (B1)--V 0.536438 0.776897 26 (A2)--V 0.540545 0.656411 27 (A1)--V 0.576086 1.122867 28 (B2)--V 0.604529 0.782271 29 (A1)--V 0.840116 1.995297 30 (B1)--V 0.870086 2.930776 31 (B2)--V 0.872083 2.352468 32 (A1)--V 0.894551 2.760230 33 (A2)--V 1.125434 1.863098 34 (B1)--V 1.147979 1.882175 35 (A1)--V 1.167034 1.913280 36 (B2)--V 1.175471 2.322354 37 (A1)--V 1.260310 2.183588 38 (B2)--V 1.397293 2.408038 39 (A1)--V 1.614857 3.162061 40 (B2)--V 1.844665 2.269260 41 (A2)--V 1.849109 2.307899 42 (B1)--V 1.898183 2.394170 43 (A1)--V 2.001707 2.704940 44 (A1)--V 2.356705 3.754763 45 (B2)--V 2.437961 3.901887 Total kinetic energy from orbitals= 3.986107514172D+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 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 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 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 Thu Apr 4 18:56:44 2019, MaxMem= 13421772800 cpu: 4.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\H2S1\LOOS\04-Apr-2019 \0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\S\X,1,1.\H,1,1. 34531822,2,46.20925632\H,1,1.34531822,2,46.20925632,3,180.,0\\Version= ES64L-G09RevD.01\State=1-A1\HF=-398.6980641\MP2=-398.8532005\MP3=-398. 8740061\PUHF=-398.6980641\PMP2-0=-398.8532005\MP4SDQ=-398.8757586\CCSD =-398.8758831\CCSD(T)=-398.8807435\RMSD=2.561e-09\PG=C02V [C2(S1),SGV( H2)]\\@ BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT. THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 0 hours 23 minutes 11.3 seconds. File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 4 18:56:44 2019.