Entering Gaussian System, Link 0=g09 Input=S2.inp Output=S2.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-112591.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 112592. 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 19:25:50 2019, MaxMem= 13421772800 cpu: 1.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 S S 1 R Variables: R 1.91216 NAtoms= 2 NQM= 2 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 IAtWgt= 32 32 AtmWgt= 31.9720718 31.9720718 NucSpn= 0 0 AtZEff= 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 AtZNuc= 16.0000000 16.0000000 Leave Link 101 at Thu Apr 4 19:25:51 2019, MaxMem= 13421772800 cpu: 1.1 (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 16 0 0.000000 0.000000 1.912155 --------------------------------------------------------------------- Stoichiometry S2(3) Framework group D*H[C*(S.S)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 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 0.956078 2 16 0 0.000000 0.000000 -0.956078 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 8.6462951 8.6462951 Leave Link 202 at Thu Apr 4 19:25:51 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: 20 primitive shells out of 106 were deleted. AO basis set (Overlap normalization): Atom S1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 1.806724995862 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 1.806724995862 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 1.806724995862 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 1.806724995862 0.1570000000D+00 0.1000000000D+01 Atom S1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.806724995862 0.5070000000D-01 0.1000000000D+01 Atom S1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 1.806724995862 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 1.806724995862 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 1.806724995862 0.1407000000D+00 0.1000000000D+01 Atom S1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 1.806724995862 0.3990000000D-01 0.1000000000D+01 Atom S1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 1.806724995862 0.4790000000D+00 0.1000000000D+01 Atom S1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 1.806724995862 0.1520000000D+00 0.1000000000D+01 Atom S2 Shell 12 S 9 bf 28 - 28 0.000000000000 0.000000000000 -1.806724995862 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 S2 Shell 13 S 8 bf 29 - 29 0.000000000000 0.000000000000 -1.806724995862 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 S2 Shell 14 S 8 bf 30 - 30 0.000000000000 0.000000000000 -1.806724995862 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 S2 Shell 15 S 1 bf 31 - 31 0.000000000000 0.000000000000 -1.806724995862 0.1570000000D+00 0.1000000000D+01 Atom S2 Shell 16 S 1 bf 32 - 32 0.000000000000 0.000000000000 -1.806724995862 0.5070000000D-01 0.1000000000D+01 Atom S2 Shell 17 P 6 bf 33 - 35 0.000000000000 0.000000000000 -1.806724995862 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 S2 Shell 18 P 6 bf 36 - 38 0.000000000000 0.000000000000 -1.806724995862 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 S2 Shell 19 P 1 bf 39 - 41 0.000000000000 0.000000000000 -1.806724995862 0.1407000000D+00 0.1000000000D+01 Atom S2 Shell 20 P 1 bf 42 - 44 0.000000000000 0.000000000000 -1.806724995862 0.3990000000D-01 0.1000000000D+01 Atom S2 Shell 21 D 1 bf 45 - 49 0.000000000000 0.000000000000 -1.806724995862 0.4790000000D+00 0.1000000000D+01 Atom S2 Shell 22 D 1 bf 50 - 54 0.000000000000 0.000000000000 -1.806724995862 0.1520000000D+00 0.1000000000D+01 There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 6 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 15 symmetry adapted cartesian basis functions of B1U symmetry. There are 6 symmetry adapted cartesian basis functions of B2U symmetry. There are 6 symmetry adapted cartesian basis functions of B3U symmetry. There are 13 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 6 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 6 symmetry adapted basis functions of B2U symmetry. There are 6 symmetry adapted basis functions of B3U symmetry. 54 basis functions, 162 primitive gaussians, 58 cartesian basis functions 17 alpha electrons 15 beta electrons nuclear repulsion energy 70.8464211727 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= 2 NActive= 2 NUniq= 1 SFac= 4.00D+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 19:25:51 2019, MaxMem= 13421772800 cpu: 1.2 (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= 54 RedAO= T EigKep= 1.75D-03 NBF= 13 2 6 6 2 13 6 6 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 6 6 2 13 6 6 Leave Link 302 at Thu Apr 4 19:25:51 2019, MaxMem= 13421772800 cpu: 3.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Apr 4 19:25:51 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= -794.233843265018 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (DLTG) (DLTG) (SGU) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGG) (PIU) (PIU) (DLTG) (DLTG) (SGG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGU) The electronic state of the initial guess is 3-SGG. Leave Link 401 at Thu Apr 4 19:25:51 2019, MaxMem= 13421772800 cpu: 3.8 (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=2011876. IVT= 30698 IEndB= 30698 NGot= 13421772800 MDV= 13421440317 LenX= 13421440317 LenY= 13421436512 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= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -795.036366745497 DIIS: error= 3.31D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -795.036366745497 IErMin= 1 ErrMin= 3.31D-02 ErrMax= 3.31D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-02 BMatP= 6.06D-02 IDIUse=3 WtCom= 6.69D-01 WtEn= 3.31D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.232 Goal= None Shift= 0.000 GapD= 0.232 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.98D-03 MaxDP=5.04D-02 OVMax= 3.25D-02 Cycle 2 Pass 1 IDiag 1: E= -795.044555609684 Delta-E= -0.008188864187 Rises=F Damp=T DIIS: error= 1.70D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -795.044555609684 IErMin= 2 ErrMin= 1.70D-02 ErrMax= 1.70D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-02 BMatP= 6.06D-02 IDIUse=3 WtCom= 8.30D-01 WtEn= 1.70D-01 Coeff-Com: -0.102D+01 0.202D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.847D+00 0.185D+01 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=2.35D-03 MaxDP=2.69D-02 DE=-8.19D-03 OVMax= 3.62D-02 Cycle 3 Pass 1 IDiag 1: E= -795.053034707563 Delta-E= -0.008479097879 Rises=F Damp=F DIIS: error= 3.54D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -795.053034707563 IErMin= 3 ErrMin= 3.54D-03 ErrMax= 3.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-04 BMatP= 1.57D-02 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.54D-02 Coeff-Com: -0.476D+00 0.926D+00 0.550D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.459D+00 0.893D+00 0.566D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.32D-03 MaxDP=1.65D-02 DE=-8.48D-03 OVMax= 2.13D-02 Cycle 4 Pass 1 IDiag 1: E= -795.053658725440 Delta-E= -0.000624017877 Rises=F Damp=F DIIS: error= 9.15D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -795.053658725440 IErMin= 4 ErrMin= 9.15D-04 ErrMax= 9.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-05 BMatP= 2.67D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.15D-03 Coeff-Com: 0.116D-01-0.232D-01-0.351D+00 0.136D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.115D-01-0.230D-01-0.348D+00 0.136D+01 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=5.51D-04 MaxDP=6.55D-03 DE=-6.24D-04 OVMax= 8.51D-03 Cycle 5 Pass 1 IDiag 1: E= -795.053719233924 Delta-E= -0.000060508484 Rises=F Damp=F DIIS: error= 1.51D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -795.053719233924 IErMin= 5 ErrMin= 1.51D-04 ErrMax= 1.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-07 BMatP= 2.34D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03 Coeff-Com: 0.378D-01-0.748D-01-0.996D-01 0.259D+00 0.878D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.378D-01-0.747D-01-0.994D-01 0.259D+00 0.878D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=3.20D-05 MaxDP=2.63D-04 DE=-6.05D-05 OVMax= 5.93D-04 Cycle 6 Pass 1 IDiag 1: E= -795.053719718177 Delta-E= -0.000000484252 Rises=F Damp=F DIIS: error= 8.67D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -795.053719718177 IErMin= 6 ErrMin= 8.67D-05 ErrMax= 8.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-07 BMatP= 7.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.735D-02-0.145D-01 0.157D-01 0.929D-02 0.701D-02 0.975D+00 Coeff: 0.735D-02-0.145D-01 0.157D-01 0.929D-02 0.701D-02 0.975D+00 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=3.89D-05 MaxDP=4.72D-04 DE=-4.84D-07 OVMax= 6.25D-04 Cycle 7 Pass 1 IDiag 1: E= -795.053720160815 Delta-E= -0.000000442639 Rises=F Damp=F DIIS: error= 1.70D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -795.053720160815 IErMin= 7 ErrMin= 1.70D-05 ErrMax= 1.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.88D-09 BMatP= 1.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-02-0.238D-02-0.948D-04 0.485D-02-0.152D-01-0.121D+00 Coeff-Com: 0.113D+01 Coeff: 0.123D-02-0.238D-02-0.948D-04 0.485D-02-0.152D-01-0.121D+00 Coeff: 0.113D+01 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=7.97D-06 MaxDP=9.88D-05 DE=-4.43D-07 OVMax= 1.30D-04 Cycle 8 Pass 1 IDiag 1: E= -795.053720178787 Delta-E= -0.000000017972 Rises=F Damp=F DIIS: error= 2.78D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -795.053720178787 IErMin= 8 ErrMin= 2.78D-06 ErrMax= 2.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-10 BMatP= 6.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.244D-04 0.376D-04-0.630D-03 0.118D-02 0.356D-02-0.343D-01 Coeff-Com: -0.724D-01 0.110D+01 Coeff: -0.244D-04 0.376D-04-0.630D-03 0.118D-02 0.356D-02-0.343D-01 Coeff: -0.724D-01 0.110D+01 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=1.59D-06 MaxDP=1.95D-05 DE=-1.80D-08 OVMax= 2.60D-05 Cycle 9 Pass 1 IDiag 1: E= -795.053720179293 Delta-E= -0.000000000505 Rises=F Damp=F DIIS: error= 1.08D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -795.053720179293 IErMin= 9 ErrMin= 1.08D-07 ErrMax= 1.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-13 BMatP= 1.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-05 0.535D-05-0.283D-04-0.842D-04 0.390D-03 0.263D-02 Coeff-Com: -0.137D-01-0.492D-01 0.106D+01 Coeff: -0.233D-05 0.535D-05-0.283D-04-0.842D-04 0.390D-03 0.263D-02 Coeff: -0.137D-01-0.492D-01 0.106D+01 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=3.39D-08 MaxDP=3.85D-07 DE=-5.05D-10 OVMax= 3.73D-07 Cycle 10 Pass 1 IDiag 1: E= -795.053720179293 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.36D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -795.053720179293 IErMin=10 ErrMin= 2.36D-08 ErrMax= 2.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.95D-15 BMatP= 3.21D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.323D-06-0.702D-06 0.150D-04 0.104D-04-0.179D-03-0.263D-03 Coeff-Com: 0.507D-02-0.195D-02-0.311D+00 0.131D+01 Coeff: 0.323D-06-0.702D-06 0.150D-04 0.104D-04-0.179D-03-0.263D-03 Coeff: 0.507D-02-0.195D-02-0.311D+00 0.131D+01 Gap= 0.184 Goal= None Shift= 0.000 RMSDP=4.74D-09 MaxDP=4.39D-08 DE=-3.41D-13 OVMax= 8.71D-08 SCF Done: E(ROHF) = -795.053720179 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0001 = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 = 0.000000000000E+00 KE= 7.949768368717D+02 PE=-2.034770204384D+03 EE= 3.738932261602D+02 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 Leave Link 502 at Thu Apr 4 19:25:52 2019, MaxMem= 13421772800 cpu: 11.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 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 = 1.0000 = 2.0000 S= 1.0000 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 3.54D-04 Largest core mixing into a valence orbital is 1.99D-04 Largest valence mixing into a core orbital is 3.88D-04 Largest core mixing into a valence orbital is 2.36D-04 Range of M.O.s used for correlation: 11 54 NBasis= 54 NAE= 17 NBE= 15 NFC= 10 NFV= 0 NROrb= 44 NOA= 7 NOB= 5 NVA= 37 NVB= 39 **** Warning!!: The largest alpha MO coefficient is 0.10422597D+02 **** Warning!!: The largest beta MO coefficient is 0.10356853D+02 Singles contribution to E2= -0.7305594640D-02 Leave Link 801 at Thu Apr 4 19:25:52 2019, MaxMem= 13421772800 cpu: 4.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 7 LenV= 13421529910 LASXX= 33515 LTotXX= 33515 LenRXX= 70823 LTotAB= 37308 MaxLAS= 293524 LenRXY= 0 NonZer= 104338 LenScr= 720896 LnRSAI= 293524 LnScr1= 786432 LExtra= 0 Total= 1871675 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=1 Pass 1: I= 1 to 7. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 5 LenV= 13421529910 LASXX= 25106 LTotXX= 25106 LenRXX= 44777 LTotAB= 19671 MaxLAS= 209660 LenRXY= 0 NonZer= 69883 LenScr= 720896 LnRSAI= 209660 LnScr1= 720896 LExtra= 0 Total= 1696229 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=2 Pass 1: I= 1 to 5. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1837503421D-01 E2= -0.3854647478D-01 alpha-beta T2 = 0.9533614147D-01 E2= -0.1899279708D+00 beta-beta T2 = 0.2689344958D-01 E2= -0.3868563658D-01 ANorm= 0.1071403711D+01 E2 = -0.2744656768D+00 EUMP2 = -0.79532818585611D+03 (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 E(PUHF)= -0.79505372018D+03 E(PMP2)= -0.79532818586D+03 Leave Link 804 at Thu Apr 4 19:25:52 2019, MaxMem= 13421772800 cpu: 5.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 13421772800. Frozen-core window: NFC= 10 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=1930757. 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= 1485 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= 102 NAB= 35 NAA= 21 NBB= 10. DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. MP4(R+Q)= 0.23401098D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.1617358D-01 conv= 1.00D-05. RLE energy= -0.2651708872 E3= -0.13968106D-01 EROMP3= -0.79534215396D+03 E4(SDQ)= -0.38013967D-04 ROMP4(SDQ)= -0.79534219198D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.26482984 E(Corr)= -795.31855002 NORM(A)= 0.10657696D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 4.5483212D-01 conv= 1.00D-05. RLE energy= -0.2704989314 DE(Corr)= -0.27868304 E(CORR)= -795.33240322 Delta=-1.39D-02 NORM(A)= 0.10675459D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 2.9922686D-01 conv= 1.00D-05. RLE energy= -0.2800605167 DE(Corr)= -0.28172625 E(CORR)= -795.33544643 Delta=-3.04D-03 NORM(A)= 0.10727192D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 1.6180643D-01 conv= 1.00D-05. RLE energy= -0.2867461136 DE(Corr)= -0.28433877 E(CORR)= -795.33805895 Delta=-2.61D-03 NORM(A)= 0.10770995D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 1.6427199D-02 conv= 1.00D-05. RLE energy= -0.2874352689 DE(Corr)= -0.28723954 E(CORR)= -795.34095971 Delta=-2.90D-03 NORM(A)= 0.10776669D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 3.1148030D-03 conv= 1.00D-05. RLE energy= -0.2875355206 DE(Corr)= -0.28748769 E(CORR)= -795.34120787 Delta=-2.48D-04 NORM(A)= 0.10777607D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 6.9172246D-04 conv= 1.00D-05. RLE energy= -0.2875298321 DE(Corr)= -0.28753120 E(CORR)= -795.34125138 Delta=-4.35D-05 NORM(A)= 0.10777610D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 2.1181928D-04 conv= 1.00D-05. RLE energy= -0.2875317742 DE(Corr)= -0.28753203 E(CORR)= -795.34125221 Delta=-8.31D-07 NORM(A)= 0.10777619D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 5.6424584D-05 conv= 1.00D-05. RLE energy= -0.2875311164 DE(Corr)= -0.28753114 E(CORR)= -795.34125132 Delta= 8.87D-07 NORM(A)= 0.10777616D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 1.7332399D-05 conv= 1.00D-05. RLE energy= -0.2875313539 DE(Corr)= -0.28753139 E(CORR)= -795.34125157 Delta=-2.47D-07 NORM(A)= 0.10777617D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 4.9552198D-06 conv= 1.00D-05. RLE energy= -0.2875313272 DE(Corr)= -0.28753131 E(CORR)= -795.34125149 Delta= 7.84D-08 NORM(A)= 0.10777617D+01 CI/CC converged in 11 iterations to DelEn= 7.84D-08 Conv= 1.00D-07 ErrA1= 4.96D-06 Conv= 1.00D-05 Largest amplitude= 8.11D-02 Time for triples= 4068.28 seconds. T4(CCSD)= -0.12818266D-01 T5(CCSD)= -0.11252983D-03 CCSD(T)= -0.79535418229D+03 Discarding MO integrals. Leave Link 913 at Thu Apr 4 19:29:01 2019, MaxMem= 13421772800 cpu: 4370.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGG) (PIU) (PIU) (DLTG) (DLTG) (SGG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGU) The electronic state is 3-SGG. Alpha occ. eigenvalues -- -92.02609 -92.02609 -9.02621 -9.02597 -6.71108 Alpha occ. eigenvalues -- -6.71108 -6.71101 -6.71101 -6.70471 -6.70386 Alpha occ. eigenvalues -- -1.11517 -0.86469 -0.53984 -0.53166 -0.53166 Alpha occ. eigenvalues -- -0.37126 -0.37126 Alpha virt. eigenvalues -- 0.05726 0.10388 0.11203 0.11203 0.12830 Alpha virt. eigenvalues -- 0.14068 0.14068 0.16574 0.25408 0.29277 Alpha virt. eigenvalues -- 0.29277 0.33795 0.33795 0.42980 0.43161 Alpha virt. eigenvalues -- 0.43161 0.58239 0.58239 0.60458 0.77875 Alpha virt. eigenvalues -- 0.77875 0.85372 0.85948 0.88349 0.88349 Alpha virt. eigenvalues -- 0.98673 1.00422 1.00422 1.06356 1.06356 Alpha virt. eigenvalues -- 1.11801 1.12716 1.12716 1.26546 1.26546 Alpha virt. eigenvalues -- 1.42822 1.71859 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -92.02609 -92.02609 -9.02621 -9.02597 -6.71108 1 1 S 1S 0.70800 0.70801 -0.19444 -0.19428 -0.00119 2 2S -0.00315 -0.00304 0.73256 0.73424 0.00435 3 3S 0.00060 0.00091 0.02539 0.03026 -0.00107 4 4S -0.00043 -0.00186 -0.01021 -0.03437 -0.00021 5 5S 0.00011 -0.00039 0.00231 -0.00488 0.00016 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PZ -0.00004 -0.00004 -0.00369 -0.00356 0.70423 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PZ 0.00000 -0.00002 -0.00108 -0.00132 0.00836 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.00115 0.00044 0.01929 -0.00076 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 9PZ -0.00001 0.00008 -0.00025 0.00088 0.00002 18 10D 0 -0.00001 -0.00001 -0.00002 0.00037 -0.00063 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 -0.00002 -0.00040 -0.00062 -0.00668 0.00056 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 S 1S 0.70800 -0.70801 -0.19444 0.19428 -0.00119 29 2S -0.00315 0.00304 0.73256 -0.73424 0.00435 30 3S 0.00060 -0.00091 0.02539 -0.03026 -0.00107 31 4S -0.00043 0.00186 -0.01021 0.03437 -0.00021 32 5S 0.00011 0.00039 0.00231 0.00488 0.00016 33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 6PZ 0.00004 -0.00004 0.00369 -0.00356 -0.70423 36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 7PZ 0.00000 -0.00002 0.00108 -0.00132 -0.00836 39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 8PZ 0.00000 0.00115 -0.00044 0.01929 0.00076 42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 9PZ 0.00001 0.00008 0.00025 0.00088 -0.00002 45 10D 0 -0.00001 0.00001 -0.00002 -0.00037 -0.00063 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 11D 0 -0.00002 0.00040 -0.00062 0.00668 0.00056 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (SGU)--O (PIU)--O (PIU)--O (PIG)--O (PIG)--O Eigenvalues -- -6.71108 -6.71101 -6.71101 -6.70471 -6.70386 1 1 S 1S -0.00108 0.00000 0.00000 0.00000 0.00000 2 2S 0.00391 0.00000 0.00000 0.00000 0.00000 3 3S -0.00093 0.00000 0.00000 0.00000 0.00000 4 4S 0.00141 0.00000 0.00000 0.00000 0.00000 5 5S 0.00171 0.00000 0.00000 0.00000 0.00000 6 6PX 0.00000 0.00000 0.70467 0.00000 0.70468 7 6PY 0.00000 0.70467 0.00000 0.70468 0.00000 8 6PZ 0.70460 0.00000 0.00000 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00731 0.00000 0.00734 10 7PY 0.00000 0.00731 0.00000 0.00734 0.00000 11 7PZ 0.00798 0.00000 0.00000 0.00000 0.00000 12 8PX 0.00000 0.00000 -0.00030 0.00000 -0.00049 13 8PY 0.00000 -0.00030 0.00000 -0.00049 0.00000 14 8PZ -0.00180 0.00000 0.00000 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00008 0.00000 0.00007 16 9PY 0.00000 0.00008 0.00000 0.00007 0.00000 17 9PZ -0.00038 0.00000 0.00000 0.00000 0.00000 18 10D 0 -0.00048 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 -0.00027 0.00000 -0.00025 20 10D-1 0.00000 -0.00027 0.00000 -0.00025 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00054 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00014 0.00000 0.00030 25 11D-1 0.00000 0.00014 0.00000 0.00030 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 S 1S 0.00108 0.00000 0.00000 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-0.01732 0.00000 41 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00985 42 9PX 0.00000 0.00000 -0.00028 0.00000 0.00000 43 9PY 0.00000 0.00000 0.00000 -0.00028 0.00000 44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00007 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 7PX 0.52152 37 7PY 0.00000 0.52152 38 7PZ 0.00000 0.00000 0.42208 39 8PX 0.28254 0.00000 0.00000 0.39687 40 8PY 0.00000 0.28254 0.00000 0.00000 0.39687 41 8PZ 0.00000 0.00000 0.15202 0.00000 0.00000 42 9PX 0.00669 0.00000 0.00000 0.01957 0.00000 43 9PY 0.00000 0.00669 0.00000 0.00000 0.01957 44 9PZ 0.00000 0.00000 -0.00175 0.00000 0.00000 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 8PZ 0.14701 42 9PX 0.00000 0.00324 43 9PY 0.00000 0.00000 0.00324 44 9PZ -0.00283 0.00000 0.00000 0.00029 45 10D 0 0.00000 0.00000 0.00000 0.00000 0.01104 46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00055 51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 10D+1 0.00648 47 10D-1 0.00000 0.00648 48 10D+2 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00052 51 11D+1 0.00091 0.00000 0.00000 0.00000 0.00000 52 11D-1 0.00000 0.00091 0.00000 0.00000 0.00000 53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 51 11D+1 0.00055 52 11D-1 0.00000 0.00055 53 11D+2 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 S 1S 2.00011 1.00005 1.00005 0.00000 2 2S 2.00803 1.00401 1.00401 0.00000 3 3S 0.96047 0.48023 0.48023 0.00000 4 4S 0.94583 0.47291 0.47291 0.00000 5 5S 0.02666 0.01333 0.01333 0.00000 6 6PX 1.99626 0.99869 0.99756 0.00113 7 6PY 1.99626 0.99869 0.99756 0.00113 8 6PZ 1.99557 0.99778 0.99778 0.00000 9 7PX 0.76179 0.51604 0.24575 0.27029 10 7PY 0.76179 0.51604 0.24575 0.27029 11 7PZ 0.68245 0.34122 0.34122 0.00000 12 8PX 0.69143 0.45456 0.23686 0.21770 13 8PY 0.69143 0.45456 0.23686 0.21770 14 8PZ 0.35627 0.17814 0.17814 0.00000 15 9PX 0.01775 0.01272 0.00503 0.00769 16 9PY 0.01775 0.01272 0.00503 0.00769 17 9PZ -0.00752 -0.00376 -0.00376 0.00000 18 10D 0 0.03775 0.01887 0.01887 0.00000 19 10D+1 0.02305 0.01395 0.00910 0.00486 20 10D-1 0.02305 0.01395 0.00910 0.00486 21 10D+2 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 23 11D 0 -0.00561 -0.00281 -0.00281 0.00000 24 11D+1 0.00973 0.00403 0.00570 -0.00167 25 11D-1 0.00973 0.00403 0.00570 -0.00167 26 11D+2 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 28 2 S 1S 2.00011 1.00005 1.00005 0.00000 29 2S 2.00803 1.00401 1.00401 0.00000 30 3S 0.96047 0.48023 0.48023 0.00000 31 4S 0.94583 0.47291 0.47291 0.00000 32 5S 0.02666 0.01333 0.01333 0.00000 33 6PX 1.99626 0.99869 0.99756 0.00113 34 6PY 1.99626 0.99869 0.99756 0.00113 35 6PZ 1.99557 0.99778 0.99778 0.00000 36 7PX 0.76179 0.51604 0.24575 0.27029 37 7PY 0.76179 0.51604 0.24575 0.27029 38 7PZ 0.68245 0.34122 0.34122 0.00000 39 8PX 0.69143 0.45456 0.23686 0.21770 40 8PY 0.69143 0.45456 0.23686 0.21770 41 8PZ 0.35627 0.17814 0.17814 0.00000 42 9PX 0.01775 0.01272 0.00503 0.00769 43 9PY 0.01775 0.01272 0.00503 0.00769 44 9PZ -0.00752 -0.00376 -0.00376 0.00000 45 10D 0 0.03775 0.01887 0.01887 0.00000 46 10D+1 0.02305 0.01395 0.00910 0.00486 47 10D-1 0.02305 0.01395 0.00910 0.00486 48 10D+2 0.00000 0.00000 0.00000 0.00000 49 10D-2 0.00000 0.00000 0.00000 0.00000 50 11D 0 -0.00561 -0.00281 -0.00281 0.00000 51 11D+1 0.00973 0.00403 0.00570 -0.00167 52 11D-1 0.00973 0.00403 0.00570 -0.00167 53 11D+2 0.00000 0.00000 0.00000 0.00000 54 11D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 S 15.809609 0.190391 2 S 0.190391 15.809609 Atomic-Atomic Spin Densities. 1 2 1 S 1.341469 -0.341469 2 S -0.341469 1.341469 Mulliken charges and spin densities: 1 2 1 S 0.000000 1.000000 2 S 0.000000 1.000000 Sum of Mulliken charges = 0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 S 0.000000 1.000000 2 S 0.000000 1.000000 Electronic spatial extent (au): = 161.8186 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.5592 YY= -26.5592 ZZ= -24.0360 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8411 YY= -0.8411 ZZ= 1.6822 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -35.9216 YYYY= -35.9216 ZZZZ= -160.4176 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.9739 XXZZ= -35.5797 YYZZ= -35.5797 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.084642117266D+01 E-N=-2.034770204938D+03 KE= 7.949768368717D+02 Symmetry AG KE= 3.236714274931D+02 Symmetry B1G KE= 1.325229865277D-34 Symmetry B2G KE= 3.717734135759D+01 Symmetry B3G KE= 3.717734135759D+01 Symmetry AU KE= 4.518593749657D-34 Symmetry B1U KE= 3.201523114359D+02 Symmetry B2U KE= 3.839920761374D+01 Symmetry B3U KE= 3.839920761374D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -92.026091 121.179158 2 (SGU)--O -92.026090 121.180769 3 (SGG)--O -9.026209 18.708532 4 (SGU)--O -9.025969 18.704335 5 (SGG)--O -6.711076 17.572641 6 (SGU)--O -6.711076 17.591764 7 (PIU)--O -6.711009 17.593195 8 (PIU)--O -6.711009 17.593195 9 (PIG)--O -6.704711 17.593904 10 (PIG)--O -6.703857 17.593904 11 (SGG)--O -1.115173 2.300042 12 (SGU)--O -0.864689 2.599287 13 (SGG)--O -0.539839 2.075340 14 (PIU)--O -0.531656 1.606409 15 (PIU)--O -0.531656 1.606409 16 (PIG)--O -0.371256 1.989533 17 (PIG)--O -0.371256 1.989533 18 (SGU)--V 0.057259 0.342508 19 (SGG)--V 0.103882 0.316921 20 (PIU)--V 0.112034 0.230990 21 (PIU)--V 0.112034 0.230990 22 (SGG)--V 0.128303 0.275789 23 (PIG)--V 0.140682 0.252136 24 (PIG)--V 0.140682 0.252136 25 (SGU)--V 0.165741 1.685472 26 (SGU)--V 0.254081 0.585624 27 (DLTG)--V 0.292772 0.548222 28 (DLTG)--V 0.292772 0.548222 29 (PIU)--V 0.337949 0.743449 30 (PIU)--V 0.337949 0.743449 31 (SGG)--V 0.429799 0.834218 32 (DLTU)--V 0.431608 0.673800 33 (DLTU)--V 0.431608 0.673800 34 (PIG)--V 0.582393 1.081357 35 (PIG)--V 0.582393 1.081357 36 (SGU)--V 0.604575 1.707175 37 (PIU)--V 0.778747 3.021653 38 (PIU)--V 0.778747 3.021653 39 (SGU)--V 0.853719 2.961940 40 (SGG)--V 0.859481 2.991741 41 (PIG)--V 0.883488 2.665320 42 (PIG)--V 0.883488 2.665320 43 (SGG)--V 0.986726 1.834000 44 (PIU)--V 1.004222 1.756853 45 (PIU)--V 1.004222 1.756853 46 (DLTG)--V 1.063559 1.886729 47 (DLTG)--V 1.063559 1.886729 48 (SGG)--V 1.118007 3.244813 49 (DLTU)--V 1.127155 1.973086 50 (DLTU)--V 1.127155 1.973086 51 (PIG)--V 1.265462 2.251056 52 (PIG)--V 1.265462 2.251056 53 (SGU)--V 1.428222 3.399837 54 (SGU)--V 1.718589 3.182812 Total kinetic energy from orbitals= 7.989559021308D+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 S(33) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 1.026012 1.026012 -2.052024 2 Atom 1.026012 1.026012 -2.052024 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 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 -2.0520 -84.131 -30.020 -28.063 0.0000 0.0000 1.0000 1 S(33) Bbb 1.0260 42.066 15.010 14.032 1.0000 -0.0019 0.0000 Bcc 1.0260 42.066 15.010 14.032 0.0019 1.0000 0.0000 Baa -2.0520 -84.131 -30.020 -28.063 0.0000 0.0000 1.0000 2 S(33) Bbb 1.0260 42.066 15.010 14.032 1.0000 0.0000 0.0000 Bcc 1.0260 42.066 15.010 14.032 0.0000 1.0000 0.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Apr 4 19:29:02 2019, MaxMem= 13421772800 cpu: 6.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\S2(3)\LOOS\04-Apr-201 9\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,3\S\S,1,1.912155 38\\Version=ES64L-G09RevD.01\State=3-SGG\HF=-795.0537202\MP2=-795.3281 859\MP3=-795.342154\PUHF=-795.0537202\PMP2-0=-795.3281859\MP4SDQ=-795. 342192\CCSD=-795.3412515\CCSD(T)=-795.3541823\RMSD=4.737e-09\PG=D*H [C *(S1.S1)]\\@ "THE TIME HAS COME", THE WALRUS SAID, "TO TALK OF MANY THINGS, OF SHOES AND SHIPS AND SEALING WAX, OF CABBAGES AND KINGS, AND WHY THE SEA IS BOILING HOT, AND WHETHER PIGS HAVE WINGS." Job cpu time: 0 days 1 hours 13 minutes 36.8 seconds. File lengths (MBytes): RWF= 57 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 4 19:29:02 2019.