Entering Gaussian System, Link 0=g09 Input=SO.inp Output=SO.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193360.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193361. 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 27-Mar-2019 ****************************************** ------------------------------------- #p ROCCSD(T) cc-pVTZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=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 Wed Mar 27 05:19:44 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 O S 1 OS Variables: OS 1.49682 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= 16 32 AtmWgt= 15.9949146 31.9720718 NucSpn= 0 0 AtZEff= 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 AtZNuc= 8.0000000 16.0000000 Leave Link 101 at Wed Mar 27 05:19:44 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 16 0 0.000000 0.000000 1.496819 --------------------------------------------------------------------- Stoichiometry OS(3) Framework group C*V[C*(OS)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 -0.997879 2 16 0 0.000000 0.000000 0.498940 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 21.1576932 21.1576932 Leave Link 202 at Wed Mar 27 05:19:44 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 16 primitive shells out of 86 were deleted. AO basis set (Overlap normalization): Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -1.885718729256 0.1533000000D+05 0.5198089434D-03 0.2299000000D+04 0.4020256215D-02 0.5224000000D+03 0.2071282673D-01 0.1473000000D+03 0.8101055358D-01 0.4755000000D+02 0.2359629851D+00 0.1676000000D+02 0.4426534455D+00 0.6207000000D+01 0.3570644227D+00 Atom O1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 -1.885718729256 0.5224000000D+03 -0.4421150084D-04 0.1473000000D+03 -0.1225910413D-02 0.4755000000D+02 -0.1055177248D-01 0.1676000000D+02 -0.6744526326D-01 0.6207000000D+01 -0.1711986073D+00 0.6882000000D+00 0.1073298561D+01 Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -1.885718729256 0.1752000000D+01 0.1000000000D+01 Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -1.885718729256 0.2384000000D+00 0.1000000000D+01 Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -1.885718729256 0.3446000000D+02 0.4116348957D-01 0.7749000000D+01 0.2577628359D+00 0.2280000000D+01 0.8024192744D+00 Atom O1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 -1.885718729256 0.7156000000D+00 0.1000000000D+01 Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -1.885718729256 0.2140000000D+00 0.1000000000D+01 Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -1.885718729256 0.2314000000D+01 0.1000000000D+01 Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -1.885718729256 0.6450000000D+00 0.1000000000D+01 Atom O1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 -1.885718729256 0.1428000000D+01 0.1000000000D+01 Atom S2 Shell 11 S 11 bf 31 - 31 0.000000000000 0.000000000000 0.942859364628 0.3741000000D+06 0.5425113228D-04 0.5605000000D+05 0.4211790315D-03 0.1276000000D+05 0.2208660086D-02 0.3615000000D+04 0.9199598750D-02 0.1183000000D+04 0.3213735190D-01 0.4288000000D+03 0.9474510879D-01 0.1678000000D+03 0.2238325198D+00 0.6947000000D+02 0.3748153925D+00 0.2984000000D+02 0.3296923919D+00 0.1272000000D+02 0.8466651172D-01 0.5244000000D+01 -0.1203631365D-02 Atom S2 Shell 12 S 9 bf 32 - 32 0.000000000000 0.000000000000 0.942859364628 0.3615000000D+04 -0.6417861173D-05 0.1183000000D+04 -0.1906784738D-03 0.4288000000D+03 -0.1488973130D-02 0.1678000000D+03 -0.1015373592D-01 0.6947000000D+02 -0.4321086128D-01 0.2984000000D+02 -0.1051992395D+00 0.1272000000D+02 0.3204684289D-01 0.5244000000D+01 0.5225213045D+00 0.2219000000D+01 0.5465588535D+00 Atom S2 Shell 13 S 8 bf 33 - 33 0.000000000000 0.000000000000 0.942859364628 0.1183000000D+04 0.4301058736D-05 0.1678000000D+03 0.2119665796D-03 0.6947000000D+02 0.8527390273D-03 0.2984000000D+02 0.4419341710D-02 0.1272000000D+02 -0.1086181378D-02 0.5244000000D+01 -0.7362011711D-01 0.2219000000D+01 -0.3499851706D+00 0.3490000000D+00 0.1160022394D+01 Atom S2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 0.942859364628 0.7767000000D+00 0.1000000000D+01 Atom S2 Shell 15 S 1 bf 35 - 35 0.000000000000 0.000000000000 0.942859364628 0.1322000000D+00 0.1000000000D+01 Atom S2 Shell 16 P 6 bf 36 - 38 0.000000000000 0.000000000000 0.942859364628 0.5744000000D+03 0.2495012134D-02 0.1358000000D+03 0.1985550782D-01 0.4319000000D+02 0.9117959218D-01 0.1587000000D+02 0.2622309055D+00 0.6208000000D+01 0.4468316811D+00 0.2483000000D+01 0.3655010168D+00 Atom S2 Shell 17 P 6 bf 39 - 41 0.000000000000 0.000000000000 0.942859364628 0.1358000000D+03 -0.7091748681D-05 0.4319000000D+02 -0.1065836619D-02 0.1587000000D+02 -0.5910788532D-02 0.6208000000D+01 -0.2268816359D-01 0.2483000000D+01 -0.1079400613D-01 0.3229000000D+00 0.1005933734D+01 Atom S2 Shell 18 P 1 bf 42 - 44 0.000000000000 0.000000000000 0.942859364628 0.8688000000D+00 0.1000000000D+01 Atom S2 Shell 19 P 1 bf 45 - 47 0.000000000000 0.000000000000 0.942859364628 0.1098000000D+00 0.1000000000D+01 Atom S2 Shell 20 D 1 bf 48 - 52 0.000000000000 0.000000000000 0.942859364628 0.2690000000D+00 0.1000000000D+01 Atom S2 Shell 21 D 1 bf 53 - 57 0.000000000000 0.000000000000 0.942859364628 0.8190000000D+00 0.1000000000D+01 Atom S2 Shell 22 F 1 bf 58 - 64 0.000000000000 0.000000000000 0.942859364628 0.5570000000D+00 0.1000000000D+01 There are 34 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 17 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 28 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 15 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 146 primitive gaussians, 74 cartesian basis functions 13 alpha electrons 11 beta electrons nuclear repulsion energy 45.2524186187 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= 2 SFac= 1.00D+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 Wed Mar 27 05:19:44 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 64 RedAO= T EigKep= 1.05D-02 NBF= 28 6 15 15 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 28 6 15 15 Leave Link 302 at Wed Mar 27 05:19:44 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 27 05:19:44 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.10D-01 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -471.982518991809 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (PHI) (PHI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) The electronic state of the initial guess is 3-SG. Leave Link 401 at Wed Mar 27 05:19:45 2019, MaxMem= 33554432 cpu: 0.2 (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=4194712. IVT= 36034 IEndB= 36034 NGot= 33554432 MDV= 32390381 LenX= 32390381 LenY= 32384464 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= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -472.275080656187 DIIS: error= 7.08D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -472.275080656187 IErMin= 1 ErrMin= 7.08D-02 ErrMax= 7.08D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-01 BMatP= 2.94D-01 IDIUse=3 WtCom= 2.92D-01 WtEn= 7.08D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.293 Goal= None Shift= 0.000 GapD= 0.293 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=6.23D-03 MaxDP=1.03D-01 OVMax= 1.58D-01 Cycle 2 Pass 1 IDiag 1: E= -472.303940851815 Delta-E= -0.028860195628 Rises=F Damp=T DIIS: error= 3.17D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -472.303940851815 IErMin= 2 ErrMin= 3.17D-02 ErrMax= 3.17D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-02 BMatP= 2.94D-01 IDIUse=3 WtCom= 6.83D-01 WtEn= 3.17D-01 Coeff-Com: -0.174D-01 0.102D+01 Coeff-En: 0.285D+00 0.715D+00 Coeff: 0.786D-01 0.921D+00 Gap= 0.288 Goal= None Shift= 0.000 RMSDP=2.10D-03 MaxDP=3.51D-02 DE=-2.89D-02 OVMax= 1.31D-01 Cycle 3 Pass 1 IDiag 1: E= -472.369191797262 Delta-E= -0.065250945447 Rises=F Damp=F DIIS: error= 1.73D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -472.369191797262 IErMin= 3 ErrMin= 1.73D-02 ErrMax= 1.73D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-02 BMatP= 5.38D-02 IDIUse=3 WtCom= 8.27D-01 WtEn= 1.73D-01 Coeff-Com: -0.209D+00 0.389D+00 0.820D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.173D+00 0.321D+00 0.851D+00 Gap= 0.278 Goal= None Shift= 0.000 RMSDP=1.40D-03 MaxDP=2.81D-02 DE=-6.53D-02 OVMax= 4.60D-02 Cycle 4 Pass 1 IDiag 1: E= -472.384052912823 Delta-E= -0.014861115561 Rises=F Damp=F DIIS: error= 3.24D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -472.384052912823 IErMin= 4 ErrMin= 3.24D-03 ErrMax= 3.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-04 BMatP= 1.78D-02 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.24D-02 Coeff-Com: 0.509D-01-0.960D-01-0.513D-01 0.110D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.493D-01-0.929D-01-0.496D-01 0.109D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=3.06D-04 MaxDP=7.38D-03 DE=-1.49D-02 OVMax= 7.62D-03 Cycle 5 Pass 1 IDiag 1: E= -472.384476009979 Delta-E= -0.000423097156 Rises=F Damp=F DIIS: error= 8.59D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -472.384476009979 IErMin= 5 ErrMin= 8.59D-04 ErrMax= 8.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-05 BMatP= 5.01D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.59D-03 Coeff-Com: -0.115D-01 0.196D-01 0.584D-01 0.196D-01 0.914D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.114D-01 0.194D-01 0.579D-01 0.195D-01 0.915D+00 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.23D-04 MaxDP=3.58D-03 DE=-4.23D-04 OVMax= 3.09D-03 Cycle 6 Pass 1 IDiag 1: E= -472.384497468098 Delta-E= -0.000021458119 Rises=F Damp=F DIIS: error= 5.50D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -472.384497468098 IErMin= 6 ErrMin= 5.50D-04 ErrMax= 5.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-05 BMatP= 2.02D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.50D-03 Coeff-Com: -0.124D-01 0.231D-01 0.101D-01-0.113D+00 0.804D-01 0.101D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.123D-01 0.230D-01 0.100D-01-0.113D+00 0.800D-01 0.101D+01 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=2.85D-05 MaxDP=6.10D-04 DE=-2.15D-05 OVMax= 1.13D-03 Cycle 7 Pass 1 IDiag 1: E= -472.384506273566 Delta-E= -0.000008805469 Rises=F Damp=F DIIS: error= 2.76D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -472.384506273566 IErMin= 7 ErrMin= 2.76D-04 ErrMax= 2.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-06 BMatP= 1.22D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.76D-03 Coeff-Com: -0.192D-02 0.457D-02-0.862D-02-0.339D-01 0.181D-02-0.106D+00 Coeff-Com: 0.114D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.192D-02 0.456D-02-0.860D-02-0.338D-01 0.181D-02-0.105D+00 Coeff: 0.114D+01 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=2.23D-05 MaxDP=5.09D-04 DE=-8.81D-06 OVMax= 9.50D-04 Cycle 8 Pass 1 IDiag 1: E= -472.384509422656 Delta-E= -0.000003149089 Rises=F Damp=F DIIS: error= 6.15D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -472.384509422656 IErMin= 8 ErrMin= 6.15D-05 ErrMax= 6.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-07 BMatP= 3.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.574D-03 0.106D-02 0.181D-02-0.201D-02 0.665D-02-0.264D-01 Coeff-Com: -0.200D+00 0.122D+01 Coeff: -0.574D-03 0.106D-02 0.181D-02-0.201D-02 0.665D-02-0.264D-01 Coeff: -0.200D+00 0.122D+01 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=5.31D-06 MaxDP=1.30D-04 DE=-3.15D-06 OVMax= 2.12D-04 Cycle 9 Pass 1 IDiag 1: E= -472.384509570686 Delta-E= -0.000000148031 Rises=F Damp=F DIIS: error= 1.60D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -472.384509570686 IErMin= 9 ErrMin= 1.60D-05 ErrMax= 1.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-08 BMatP= 1.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.599D-04 0.847D-04 0.247D-03 0.610D-03 0.128D-02 0.139D-01 Coeff-Com: -0.847D-01-0.344D-01 0.110D+01 Coeff: -0.599D-04 0.847D-04 0.247D-03 0.610D-03 0.128D-02 0.139D-01 Coeff: -0.847D-01-0.344D-01 0.110D+01 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=1.49D-06 MaxDP=3.26D-05 DE=-1.48D-07 OVMax= 6.24D-05 Cycle 10 Pass 1 IDiag 1: E= -472.384509582096 Delta-E= -0.000000011409 Rises=F Damp=F DIIS: error= 3.50D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -472.384509582096 IErMin=10 ErrMin= 3.50D-06 ErrMax= 3.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-10 BMatP= 1.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-04 0.408D-04-0.192D-03-0.149D-03 0.141D-03-0.112D-02 Coeff-Com: 0.191D-01-0.270D-01-0.165D+00 0.117D+01 Coeff: -0.145D-04 0.408D-04-0.192D-03-0.149D-03 0.141D-03-0.112D-02 Coeff: 0.191D-01-0.270D-01-0.165D+00 0.117D+01 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=2.73D-07 MaxDP=4.34D-06 DE=-1.14D-08 OVMax= 9.00D-06 Cycle 11 Pass 1 IDiag 1: E= -472.384509582689 Delta-E= -0.000000000594 Rises=F Damp=F DIIS: error= 1.91D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -472.384509582689 IErMin=11 ErrMin= 1.91D-06 ErrMax= 1.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-10 BMatP= 7.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.651D-05 0.134D-04-0.297D-04 0.391D-04 0.293D-03-0.620D-03 Coeff-Com: -0.266D-02 0.129D-01 0.222D-01-0.551D+00 0.152D+01 Coeff: -0.651D-05 0.134D-04-0.297D-04 0.391D-04 0.293D-03-0.620D-03 Coeff: -0.266D-02 0.129D-01 0.222D-01-0.551D+00 0.152D+01 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=2.01D-07 MaxDP=2.78D-06 DE=-5.94D-10 OVMax= 6.07D-06 Cycle 12 Pass 1 IDiag 1: E= -472.384509582940 Delta-E= -0.000000000250 Rises=F Damp=F DIIS: error= 9.94D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -472.384509582940 IErMin=12 ErrMin= 9.94D-07 ErrMax= 9.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-11 BMatP= 2.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.504D-06 0.113D-05-0.122D-04 0.310D-04-0.615D-04 0.752D-03 Coeff-Com: -0.886D-03-0.112D-01 0.490D-01 0.215D+00-0.162D+01 0.237D+01 Coeff: -0.504D-06 0.113D-05-0.122D-04 0.310D-04-0.615D-04 0.752D-03 Coeff: -0.886D-03-0.112D-01 0.490D-01 0.215D+00-0.162D+01 0.237D+01 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=2.14D-07 MaxDP=2.94D-06 DE=-2.50D-10 OVMax= 5.81D-06 Cycle 13 Pass 1 IDiag 1: E= -472.384509583045 Delta-E= -0.000000000106 Rises=F Damp=F DIIS: error= 1.29D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -472.384509583045 IErMin=13 ErrMin= 1.29D-07 ErrMax= 1.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.46D-13 BMatP= 6.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.243D-06 0.562D-06-0.440D-06-0.751D-05 0.916D-05-0.840D-04 Coeff-Com: 0.436D-03 0.569D-03-0.732D-02-0.105D-01 0.203D+00-0.482D+00 Coeff-Com: 0.130D+01 Coeff: -0.243D-06 0.562D-06-0.440D-06-0.751D-05 0.916D-05-0.840D-04 Coeff: 0.436D-03 0.569D-03-0.732D-02-0.105D-01 0.203D+00-0.482D+00 Coeff: 0.130D+01 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=3.26D-08 MaxDP=4.68D-07 DE=-1.06D-10 OVMax= 8.90D-07 Cycle 14 Pass 1 IDiag 1: E= -472.384509583047 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 6.99D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -472.384509583047 IErMin=14 ErrMin= 6.99D-09 ErrMax= 6.99D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-15 BMatP= 9.46D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.408D-07 0.764D-07 0.142D-06-0.413D-06 0.206D-05-0.306D-05 Coeff-Com: -0.473D-04 0.142D-03-0.426D-04-0.266D-02 0.107D-01 0.176D-02 Coeff-Com: -0.112D+00 0.110D+01 Coeff: -0.408D-07 0.764D-07 0.142D-06-0.413D-06 0.206D-05-0.306D-05 Coeff: -0.473D-04 0.142D-03-0.426D-04-0.266D-02 0.107D-01 0.176D-02 Coeff: -0.112D+00 0.110D+01 Gap= 0.281 Goal= None Shift= 0.000 RMSDP=7.19D-10 MaxDP=1.54D-08 DE=-2.05D-12 OVMax= 2.58D-08 SCF Done: E(ROHF) = -472.384509583 A.U. after 14 cycles NFock= 14 Conv=0.72D-09 -V/T= 2.0005 = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 = 0.000000000000E+00 KE= 4.721696889758D+02 PE=-1.214652142510D+03 EE= 2.248455253329D+02 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 Leave Link 502 at Wed Mar 27 05:19:46 2019, MaxMem= 33554432 cpu: 0.7 (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 = 1.0000 = 2.0000 S= 1.0000 ExpMin= 1.10D-01 ExpMax= 3.74D+05 ExpMxC= 1.18D+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 4.86D-04 Largest core mixing into a valence orbital is 1.46D-04 Largest valence mixing into a core orbital is 5.30D-04 Largest core mixing into a valence orbital is 1.62D-04 Range of M.O.s used for correlation: 7 64 NBasis= 64 NAE= 13 NBE= 11 NFC= 6 NFV= 0 NROrb= 58 NOA= 7 NOB= 5 NVA= 51 NVB= 53 Singles contribution to E2= -0.8349132700D-02 Leave Link 801 at Wed Mar 27 05:19:47 2019, MaxMem= 33554432 cpu: 0.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 7 LenV= 33238465 LASXX= 157363 LTotXX= 157363 LenRXX= 157363 LTotAB= 169753 MaxLAS= 1126650 LenRXY= 1126650 NonZer= 1196076 LenScr= 2359296 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 3643309 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 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= 2 MOrb= 5 LenV= 33238465 LASXX= 116060 LTotXX= 116060 LenRXX= 804750 LTotAB= 96438 MaxLAS= 804750 LenRXY= 96438 NonZer= 854340 LenScr= 1769472 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 2670660 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 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 = 0.1627217474D-01 E2= -0.5453820643D-01 alpha-beta T2 = 0.9073150774D-01 E2= -0.2870098065D+00 beta-beta T2 = 0.2465715907D-01 E2= -0.5503235831D-01 ANorm= 0.1066659296D+01 E2 = -0.4049295040D+00 EUMP2 = -0.47278943908701D+03 (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 E(PUHF)= -0.47238450958D+03 E(PMP2)= -0.47278943909D+03 Leave Link 804 at Wed Mar 27 05:19:49 2019, MaxMem= 33554432 cpu: 2.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 6 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=4112034. 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= 2080 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)= 0.30292990D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 1.0972730D-01 conv= 1.00D-05. RLE energy= -0.3949706362 E3= 0.69600870D-02 EROMP3= -0.47278247900D+03 E4(SDQ)= -0.11282973D-01 ROMP4(SDQ)= -0.47279376197D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.39470457 E(Corr)= -472.77921416 NORM(A)= 0.10622407D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 5.5358280D-01 conv= 1.00D-05. RLE energy= -0.3931475065 DE(Corr)= -0.38738628 E(CORR)= -472.77189586 Delta= 7.32D-03 NORM(A)= 0.10612516D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 4.0432084D-01 conv= 1.00D-05. RLE energy= -0.3992691686 DE(Corr)= -0.39187224 E(CORR)= -472.77638182 Delta=-4.49D-03 NORM(A)= 0.10645150D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 2.8230378D-01 conv= 1.00D-05. RLE energy= -0.4061117836 DE(Corr)= -0.39574591 E(CORR)= -472.78025549 Delta=-3.87D-03 NORM(A)= 0.10743762D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 7.4999578D-02 conv= 1.00D-05. RLE energy= -0.4053826191 DE(Corr)= -0.40721435 E(CORR)= -472.79172394 Delta=-1.15D-02 NORM(A)= 0.10736703D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 1.1135678D-02 conv= 1.00D-05. RLE energy= -0.4054895814 DE(Corr)= -0.40523666 E(CORR)= -472.78974625 Delta= 1.98D-03 NORM(A)= 0.10745740D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 3.9206253D-03 conv= 1.00D-05. RLE energy= -0.4054227825 DE(Corr)= -0.40543200 E(CORR)= -472.78994159 Delta=-1.95D-04 NORM(A)= 0.10746808D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 1.7903673D-03 conv= 1.00D-05. RLE energy= -0.4054449373 DE(Corr)= -0.40545969 E(CORR)= -472.78996928 Delta=-2.77D-05 NORM(A)= 0.10746930D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 4.8451819D-04 conv= 1.00D-05. RLE energy= -0.4054414215 DE(Corr)= -0.40543619 E(CORR)= -472.78994577 Delta= 2.35D-05 NORM(A)= 0.10746945D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 1.7493037D-04 conv= 1.00D-05. RLE energy= -0.4054405377 DE(Corr)= -0.40544084 E(CORR)= -472.78995042 Delta=-4.65D-06 NORM(A)= 0.10746932D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 7.2343560D-05 conv= 1.00D-05. RLE energy= -0.4054409602 DE(Corr)= -0.40544037 E(CORR)= -472.78994996 Delta= 4.69D-07 NORM(A)= 0.10746943D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 2.6204547D-05 conv= 1.00D-05. RLE energy= -0.4054411558 DE(Corr)= -0.40544110 E(CORR)= -472.78995068 Delta=-7.26D-07 NORM(A)= 0.10746947D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 1.0347594D-05 conv= 1.00D-05. RLE energy= -0.4054412636 DE(Corr)= -0.40544116 E(CORR)= -472.78995074 Delta=-6.10D-08 NORM(A)= 0.10746952D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 5.4952724D-06 conv= 1.00D-05. RLE energy= -0.4054413273 DE(Corr)= -0.40544128 E(CORR)= -472.78995086 Delta=-1.18D-07 NORM(A)= 0.10746956D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 3.4868470D-06 conv= 1.00D-05. RLE energy= -0.4054413597 DE(Corr)= -0.40544133 E(CORR)= -472.78995092 Delta=-5.64D-08 NORM(A)= 0.10746958D+01 CI/CC converged in 15 iterations to DelEn=-5.64D-08 Conv= 1.00D-07 ErrA1= 3.49D-06 Conv= 1.00D-05 Largest amplitude= 7.50D-02 Time for triples= 46.57 seconds. T4(CCSD)= -0.20790349D-01 T5(CCSD)= 0.10446036D-02 CCSD(T)= -0.47280969666D+03 Discarding MO integrals. Leave Link 913 at Wed Mar 27 05:24:14 2019, MaxMem= 33554432 cpu: 55.2 (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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PHI) (PHI) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) The electronic state is 3-SG. Alpha occ. eigenvalues -- -92.07611 -20.62277 -9.07067 -6.75879 -6.75879 Alpha occ. eigenvalues -- -6.74670 -1.42333 -0.94761 -0.64332 -0.64332 Alpha occ. eigenvalues -- -0.62522 -0.41266 -0.41266 Alpha virt. eigenvalues -- 0.14595 0.38096 0.38096 0.41662 0.45336 Alpha virt. eigenvalues -- 0.45336 0.47057 0.58028 0.58028 0.66717 Alpha virt. eigenvalues -- 0.83525 0.83525 1.02492 1.39901 1.57390 Alpha virt. eigenvalues -- 1.57390 1.66250 1.66250 1.73822 1.73822 Alpha virt. eigenvalues -- 1.78510 1.84263 1.84263 1.89177 1.89177 Alpha virt. eigenvalues -- 2.08496 2.08496 2.15355 2.15355 2.17802 Alpha virt. eigenvalues -- 2.48891 2.66085 2.66085 2.76900 3.88362 Alpha virt. eigenvalues -- 4.18579 4.18579 5.37723 5.53533 5.53533 Alpha virt. eigenvalues -- 5.60132 5.60132 5.78743 5.78743 5.96860 Alpha virt. eigenvalues -- 6.71928 6.71928 7.09423 7.09423 7.38733 Alpha virt. eigenvalues -- 9.17473 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -92.07611 -20.62277 -9.07067 -6.75879 -6.75879 1 1 O 1S 0.00000 0.97707 -0.00019 0.00054 0.00000 2 2S -0.00001 -0.00849 0.00041 -0.00053 0.00000 3 3S 0.00000 0.04309 0.00007 -0.00040 0.00000 4 4S -0.00009 0.00253 0.00108 -0.00264 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00007 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00183 0.00025 -0.00066 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00025 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ -0.00003 -0.00157 0.00063 -0.00076 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00006 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ -0.00005 0.00041 0.00068 -0.00152 0.00000 14 8D 0 0.00000 0.00009 0.00004 -0.00007 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00004 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 -0.00001 -0.00046 0.00018 0.00001 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00017 21 9D-1 0.00000 0.00000 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0.25288 0.20461 0.04827 12 7PY 0.45748 0.25288 0.20461 0.04827 13 7PZ 0.32081 0.16041 0.16041 0.00000 14 8D 0 0.00162 0.00081 0.00081 0.00000 15 8D+1 0.00068 0.00034 0.00034 0.00001 16 8D-1 0.00068 0.00034 0.00034 0.00001 17 8D+2 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.01323 0.00661 0.00661 0.00000 20 9D+1 0.00963 0.00442 0.00522 -0.00080 21 9D-1 0.00963 0.00442 0.00522 -0.00080 22 9D+2 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00075 0.00037 0.00037 0.00000 25 10F+1 0.00052 0.00026 0.00026 0.00000 26 10F-1 0.00052 0.00026 0.00026 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 31 2 S 1S 1.99997 0.99999 0.99999 0.00000 32 2S 1.91902 0.95951 0.95951 0.00000 33 3S 1.14679 0.57340 0.57340 0.00000 34 4S 0.19177 0.09588 0.09588 0.00000 35 5S 0.63495 0.31748 0.31748 0.00000 36 6PX 1.95267 0.97968 0.97299 0.00669 37 6PY 1.95267 0.97968 0.97299 0.00669 38 6PZ 1.95167 0.97584 0.97584 0.00000 39 7PX 0.73919 0.56414 0.17505 0.38909 40 7PY 0.73919 0.56414 0.17505 0.38909 41 7PZ 0.54966 0.27483 0.27483 0.00000 42 8PX 0.26012 0.18505 0.07507 0.10998 43 8PY 0.26012 0.18505 0.07507 0.10998 44 8PZ 0.25192 0.12596 0.12596 0.00000 45 9PX 0.34769 0.27025 0.07744 0.19281 46 9PY 0.34769 0.27025 0.07744 0.19281 47 9PZ 0.07451 0.03726 0.03726 0.00000 48 10D 0 0.02735 0.01368 0.01368 0.00000 49 10D+1 0.06139 0.04410 0.01729 0.02681 50 10D-1 0.06139 0.04410 0.01729 0.02681 51 10D+2 0.00000 0.00000 0.00000 0.00000 52 10D-2 0.00000 0.00000 0.00000 0.00000 53 11D 0 0.03623 0.01811 0.01811 0.00000 54 11D+1 0.02331 0.01575 0.00756 0.00819 55 11D-1 0.02331 0.01575 0.00756 0.00819 56 11D+2 0.00000 0.00000 0.00000 0.00000 57 11D-2 0.00000 0.00000 0.00000 0.00000 58 12F 0 0.00806 0.00403 0.00403 0.00000 59 12F+1 0.01231 0.00767 0.00464 0.00302 60 12F-1 0.01231 0.00767 0.00464 0.00302 61 12F+2 0.00000 0.00000 0.00000 0.00000 62 12F-2 0.00000 0.00000 0.00000 0.00000 63 12F+3 0.00000 0.00000 0.00000 0.00000 64 12F-3 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 O 8.033154 0.381577 2 S 0.381577 15.203691 Atomic-Atomic Spin Densities. 1 2 1 O 0.770098 -0.243281 2 S -0.243281 1.716464 Mulliken charges and spin densities: 1 2 1 O -0.414732 0.526817 2 S 0.414732 1.473183 Sum of Mulliken charges = 0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 O -0.414732 0.526817 2 S 0.414732 1.473183 Electronic spatial extent (au): = 82.3863 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.2966 Tot= 2.2966 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.3853 YY= -17.3853 ZZ= -18.6475 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4207 YY= 0.4207 ZZ= -0.8414 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4102 XYY= 0.0000 XXY= 0.0000 XXZ= -0.7676 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.7676 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.7809 YYYY= -18.7809 ZZZZ= -67.5118 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -6.2603 XXZZ= -14.8596 YYZZ= -14.8596 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.525241861867D+01 E-N=-1.214652142529D+03 KE= 4.721696889758D+02 Symmetry A1 KE= 3.893718731156D+02 Symmetry A2 KE= 6.280151296534D-51 Symmetry B1 KE= 4.139890793012D+01 Symmetry B2 KE= 4.139890793012D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -92.076108 121.181701 2 O -20.622766 29.206122 3 O -9.070669 18.721627 4 O -6.758790 17.586092 5 O -6.758790 17.599175 6 O -6.746700 17.599175 7 O -1.423332 2.791692 8 O -0.947608 2.783693 9 O -0.643320 2.415011 10 O -0.643320 1.992799 11 O -0.625225 1.992799 12 O -0.412664 2.214959 13 O -0.412664 2.214959 14 V 0.145949 1.239661 15 V 0.380960 1.131749 16 V 0.380960 1.131749 17 V 0.416622 1.612506 18 V 0.453364 2.014344 19 V 0.453364 1.060348 20 V 0.470572 1.060348 21 V 0.580275 1.504225 22 V 0.580275 1.504225 23 V 0.667171 1.728281 24 V 0.835250 1.712352 25 V 0.835250 1.712352 26 V 1.024922 2.794453 27 V 1.399010 2.813412 28 V 1.573903 2.215632 29 V 1.573903 2.215632 30 V 1.662498 2.738205 31 V 1.662498 2.738205 32 V 1.738222 3.241311 33 V 1.738222 3.241311 34 V 1.785100 3.425101 35 V 1.842629 2.506155 36 V 1.842629 2.506155 37 V 1.891774 3.170357 38 V 1.891774 3.170357 39 V 2.084958 2.726627 40 V 2.084958 2.726627 41 V 2.153554 7.310163 42 V 2.153554 7.310163 43 V 2.178025 5.371331 44 V 2.488909 5.222282 45 V 2.660853 3.707557 46 V 2.660853 3.707557 47 V 2.769000 5.690311 48 V 3.883621 11.093620 49 V 4.185793 9.433931 50 V 4.185793 9.433931 51 V 5.377232 10.352816 52 V 5.535326 6.430649 53 V 5.535326 6.430649 54 V 5.601315 6.556552 55 V 5.601315 6.556552 56 V 5.787430 7.007367 57 V 5.787430 7.007367 58 V 5.968596 8.365040 59 V 6.719280 9.327758 60 V 6.719280 9.327758 61 V 7.094227 9.580109 62 V 7.094227 9.580109 63 V 7.387326 10.244059 64 V 9.174725 27.682549 Total kinetic energy from orbitals= 4.765996073733D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 O(17) 0.00000 0.00000 0.00000 0.00000 2 S(33) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.581075 0.581075 -1.162150 2 Atom 1.431571 1.431571 -2.863142 -------------------------------------------------------- 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 -1.1621 84.092 30.006 28.050 0.0000 0.0000 1.0000 1 O(17) Bbb 0.5811 -42.046 -15.003 -14.025 1.0000 0.0000 0.0000 Bcc 0.5811 -42.046 -15.003 -14.025 0.0000 1.0000 0.0000 Baa -2.8631 -117.386 -41.886 -39.156 0.0000 0.0000 1.0000 2 S(33) Bbb 1.4316 58.693 20.943 19.578 1.0000 0.0000 0.0000 Bcc 1.4316 58.693 20.943 19.578 0.0000 1.0000 0.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 27 05:24:14 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\O1S1(3)\LOOS\27-Mar-2019\ 0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,3\O\S,1,1.49681906\\Ve rsion=ES64L-G09RevD.01\State=3-SG\HF=-472.3845096\MP2=-472.7894391\MP3 =-472.782479\PUHF=-472.3845096\PMP2-0=-472.7894391\MP4SDQ=-472.793762\ CCSD=-472.7899509\CCSD(T)=-472.8096967\RMSD=7.190e-10\PG=C*V [C*(O1S1) ]\\@ PATIENCE IS THE ABILITY TO IDLE YOUR MOTOR WHEN YOU FEEL LIKE STRIPPING YOUR GEARS. Job cpu time: 0 days 0 hours 0 minutes 59.8 seconds. File lengths (MBytes): RWF= 104 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 05:24:14 2019.