Entering Gaussian System, Link 0=g09 Input=O2_vtz.inp Output=O2_vtz.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42185/Gau-47062.inp" -scrdir="/mnt/beegfs/tmpdir/42185/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 47063. 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 29-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 Fri Mar 29 22:31:24 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 O O 1 r Variables: r 1.20639 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 16 AtmWgt= 15.9949146 15.9949146 NucSpn= 0 0 AtZEff= 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 AtZNuc= 8.0000000 8.0000000 Leave Link 101 at Fri Mar 29 22:31:24 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 8 0 0.000000 0.000000 1.206391 --------------------------------------------------------------------- Stoichiometry O2(3) Framework group D*H[C*(O.O)] 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 8 0 0.000000 0.000000 0.603195 2 8 0 0.000000 0.000000 -0.603195 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 43.4199499 43.4199499 Leave Link 202 at Fri Mar 29 22:31:24 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: 6 primitive shells out of 52 were deleted. AO basis set (Overlap normalization): Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.139873997233 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 1.139873997233 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 1.139873997233 0.1752000000D+01 0.1000000000D+01 Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.139873997233 0.2384000000D+00 0.1000000000D+01 Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.139873997233 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 1.139873997233 0.7156000000D+00 0.1000000000D+01 Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.139873997233 0.2140000000D+00 0.1000000000D+01 Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.139873997233 0.2314000000D+01 0.1000000000D+01 Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.139873997233 0.6450000000D+00 0.1000000000D+01 Atom O1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 1.139873997233 0.1428000000D+01 0.1000000000D+01 Atom O2 Shell 11 S 7 bf 31 - 31 0.000000000000 0.000000000000 -1.139873997233 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 O2 Shell 12 S 6 bf 32 - 32 0.000000000000 0.000000000000 -1.139873997233 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 O2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -1.139873997233 0.1752000000D+01 0.1000000000D+01 Atom O2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 -1.139873997233 0.2384000000D+00 0.1000000000D+01 Atom O2 Shell 15 P 3 bf 35 - 37 0.000000000000 0.000000000000 -1.139873997233 0.3446000000D+02 0.4116348957D-01 0.7749000000D+01 0.2577628359D+00 0.2280000000D+01 0.8024192744D+00 Atom O2 Shell 16 P 1 bf 38 - 40 0.000000000000 0.000000000000 -1.139873997233 0.7156000000D+00 0.1000000000D+01 Atom O2 Shell 17 P 1 bf 41 - 43 0.000000000000 0.000000000000 -1.139873997233 0.2140000000D+00 0.1000000000D+01 Atom O2 Shell 18 D 1 bf 44 - 48 0.000000000000 0.000000000000 -1.139873997233 0.2314000000D+01 0.1000000000D+01 Atom O2 Shell 19 D 1 bf 49 - 53 0.000000000000 0.000000000000 -1.139873997233 0.6450000000D+00 0.1000000000D+01 Atom O2 Shell 20 F 1 bf 54 - 60 0.000000000000 0.000000000000 -1.139873997233 0.1428000000D+01 0.1000000000D+01 There are 16 symmetry adapted cartesian basis functions of AG symmetry. There are 3 symmetry adapted cartesian basis functions of B1G symmetry. There are 8 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 16 symmetry adapted cartesian basis functions of B1U symmetry. There are 8 symmetry adapted cartesian basis functions of B2U symmetry. There are 8 symmetry adapted cartesian basis functions of B3U symmetry. There are 13 symmetry adapted basis functions of AG symmetry. There are 3 symmetry adapted basis functions of B1G symmetry. There are 7 symmetry adapted basis functions of B2G symmetry. There are 7 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 7 symmetry adapted basis functions of B2U symmetry. There are 7 symmetry adapted basis functions of B3U symmetry. 60 basis functions, 104 primitive gaussians, 70 cartesian basis functions 9 alpha electrons 7 beta electrons nuclear repulsion energy 28.0732783428 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 Fri Mar 29 22:31:24 2019, MaxMem= 33554432 cpu: 0.1 (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= 60 RedAO= T EigKep= 6.23D-03 NBF= 13 3 7 7 3 13 7 7 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 13 3 7 7 3 13 7 7 Leave Link 302 at Fri Mar 29 22:31:25 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 29 22:31:25 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.14D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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= -149.604367449115 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG) (DLTG) (DLTG) (SGU) (PIU) (PIU) (DLTU) (DLTU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (PIG) (PIG) (DLTG) (DLTG) (PIU) (PIU) (SGU) (SGG) (PHIU) (PHIU) (PHIG) (PHIG) (DLTU) (DLTU) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGG) (SGU) The electronic state of the initial guess is 3-SGG. Leave Link 401 at Fri Mar 29 22:31:25 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3679651. IVT= 34402 IEndB= 34402 NGot= 33554432 MDV= 33078773 LenX= 33078773 LenY= 33073432 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= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -149.622601545621 DIIS: error= 5.54D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -149.622601545621 IErMin= 1 ErrMin= 5.54D-02 ErrMax= 5.54D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-01 BMatP= 1.68D-01 IDIUse=3 WtCom= 4.46D-01 WtEn= 5.54D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.560 Goal= None Shift= 0.000 GapD= 0.560 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=2.08D-03 MaxDP=3.13D-02 OVMax= 3.50D-02 Cycle 2 Pass 1 IDiag 1: E= -149.652334407761 Delta-E= -0.029732862140 Rises=F Damp=F DIIS: error= 5.83D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -149.652334407761 IErMin= 2 ErrMin= 5.83D-03 ErrMax= 5.83D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-03 BMatP= 1.68D-01 IDIUse=3 WtCom= 9.42D-01 WtEn= 5.83D-02 Coeff-Com: -0.341D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.322D-01 0.103D+01 Gap= 0.535 Goal= None Shift= 0.000 RMSDP=3.10D-04 MaxDP=5.71D-03 DE=-2.97D-02 OVMax= 5.03D-03 Cycle 3 Pass 1 IDiag 1: E= -149.652770485829 Delta-E= -0.000436078068 Rises=F Damp=F DIIS: error= 1.21D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -149.652770485829 IErMin= 3 ErrMin= 1.21D-03 ErrMax= 1.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-05 BMatP= 1.37D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02 Coeff-Com: -0.112D-01 0.150D+00 0.861D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.111D-01 0.148D+00 0.863D+00 Gap= 0.535 Goal= None Shift= 0.000 RMSDP=6.46D-05 MaxDP=9.82D-04 DE=-4.36D-04 OVMax= 1.39D-03 Cycle 4 Pass 1 IDiag 1: E= -149.652796564303 Delta-E= -0.000026078474 Rises=F Damp=F DIIS: error= 2.53D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -149.652796564303 IErMin= 4 ErrMin= 2.53D-04 ErrMax= 2.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-06 BMatP= 6.04D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.53D-03 Coeff-Com: -0.141D-02 0.111D-01 0.110D+00 0.881D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.141D-02 0.111D-01 0.109D+00 0.881D+00 Gap= 0.535 Goal= None Shift= 0.000 RMSDP=1.69D-05 MaxDP=3.63D-04 DE=-2.61D-05 OVMax= 4.26D-04 Cycle 5 Pass 1 IDiag 1: E= -149.652797789443 Delta-E= -0.000001225139 Rises=F Damp=F DIIS: error= 7.44D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -149.652797789443 IErMin= 5 ErrMin= 7.44D-05 ErrMax= 7.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-07 BMatP= 1.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.556D-03-0.889D-02-0.620D-01 0.529D-01 0.102D+01 Coeff: 0.556D-03-0.889D-02-0.620D-01 0.529D-01 0.102D+01 Gap= 0.535 Goal= None Shift= 0.000 RMSDP=4.91D-06 MaxDP=8.71D-05 DE=-1.23D-06 OVMax= 1.04D-04 Cycle 6 Pass 1 IDiag 1: E= -149.652797892699 Delta-E= -0.000000103257 Rises=F Damp=F DIIS: error= 6.46D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -149.652797892699 IErMin= 6 ErrMin= 6.46D-06 ErrMax= 6.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-10 BMatP= 1.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.748D-04 0.138D-02 0.743D-02-0.188D-01-0.149D+00 0.116D+01 Coeff: -0.748D-04 0.138D-02 0.743D-02-0.188D-01-0.149D+00 0.116D+01 Gap= 0.535 Goal= None Shift= 0.000 RMSDP=5.06D-07 MaxDP=5.92D-06 DE=-1.03D-07 OVMax= 1.18D-05 Cycle 7 Pass 1 IDiag 1: E= -149.652797893616 Delta-E= -0.000000000917 Rises=F Damp=F DIIS: error= 8.51D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -149.652797893616 IErMin= 7 ErrMin= 8.51D-07 ErrMax= 8.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-11 BMatP= 7.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-05-0.275D-04-0.107D-03 0.197D-02 0.123D-02-0.136D+00 Coeff-Com: 0.113D+01 Coeff: 0.136D-05-0.275D-04-0.107D-03 0.197D-02 0.123D-02-0.136D+00 Coeff: 0.113D+01 Gap= 0.535 Goal= None Shift= 0.000 RMSDP=5.95D-08 MaxDP=7.02D-07 DE=-9.17D-10 OVMax= 1.78D-06 Cycle 8 Pass 1 IDiag 1: E= -149.652797893628 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 7.26D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -149.652797893628 IErMin= 8 ErrMin= 7.26D-08 ErrMax= 7.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-13 BMatP= 1.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.233D-06-0.468D-05-0.461D-04-0.311D-03 0.143D-02 0.140D-01 Coeff-Com: -0.207D+00 0.119D+01 Coeff: 0.233D-06-0.468D-05-0.461D-04-0.311D-03 0.143D-02 0.140D-01 Coeff: -0.207D+00 0.119D+01 Gap= 0.535 Goal= None Shift= 0.000 RMSDP=5.73D-09 MaxDP=7.36D-08 DE=-1.22D-11 OVMax= 1.61D-07 SCF Done: E(ROHF) = -149.652797894 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0018 = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 = 0.000000000000E+00 KE= 1.493857955096D+02 PE=-4.110914879553D+02 EE= 8.397961620930D+01 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 Leave Link 502 at Fri Mar 29 22:31:25 2019, MaxMem= 33554432 cpu: 0.4 (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= 2.14D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 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 1.10D-04 Largest core mixing into a valence orbital is 1.76D-05 Largest valence mixing into a core orbital is 1.33D-04 Largest core mixing into a valence orbital is 4.07D-05 Range of M.O.s used for correlation: 3 60 NBasis= 60 NAE= 9 NBE= 7 NFC= 2 NFV= 0 NROrb= 58 NOA= 7 NOB= 5 NVA= 51 NVB= 53 Singles contribution to E2= -0.1341037374D-01 Leave Link 801 at Fri Mar 29 22:31:26 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 7 LenV= 33265684 LASXX= 78741 LTotXX= 78741 LenRXX= 163661 LTotAB= 84920 MaxLAS= 579768 LenRXY= 0 NonZer= 242402 LenScr= 720896 LnRSAI= 579768 LnScr1= 1441792 LExtra= 0 Total= 2906117 MaxDsk= -1 SrtSym= T 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= 4 MOrb= 5 LenV= 33265684 LASXX= 58091 LTotXX= 58091 LenRXX= 106323 LTotAB= 48232 MaxLAS= 414120 LenRXY= 0 NonZer= 164414 LenScr= 720896 LnRSAI= 414120 LnScr1= 1179648 LExtra= 0 Total= 2420987 MaxDsk= -1 SrtSym= T 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 = 0.1223845341D-01 E2= -0.6107563581D-01 alpha-beta T2 = 0.7764869370D-01 E2= -0.3252830680D+00 beta-beta T2 = 0.2987334307D-01 E2= -0.7439019106D-01 ANorm= 0.1061580394D+01 E2 = -0.4741592686D+00 EUMP2 = -0.15012695716227D+03 (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 E(PUHF)= -0.14965279789D+03 E(PMP2)= -0.15012695716D+03 Leave Link 804 at Fri Mar 29 22:31:27 2019, MaxMem= 33554432 cpu: 0.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 2 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=3623783. 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= 1830 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)= -0.15080784D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 9.3757743D-02 conv= 1.00D-05. RLE energy= -0.4644935652 E3= 0.24648100D-01 EROMP3= -0.15010230906D+03 E4(SDQ)= -0.11688519D-01 ROMP4(SDQ)= -0.15011399758D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.46427614 E(Corr)= -150.11707403 NORM(A)= 0.10580820D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 4.9936950D-01 conv= 1.00D-05. RLE energy= -0.4574045210 DE(Corr)= -0.43951557 E(CORR)= -150.09231346 Delta= 2.48D-02 NORM(A)= 0.10552462D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 3.4280202D-01 conv= 1.00D-05. RLE energy= -0.4586538357 DE(Corr)= -0.44494626 E(CORR)= -150.09774415 Delta=-5.43D-03 NORM(A)= 0.10554894D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 1.7636664D-01 conv= 1.00D-05. RLE energy= -0.4565989947 DE(Corr)= -0.45059703 E(CORR)= -150.10339492 Delta=-5.65D-03 NORM(A)= 0.10558156D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 1.0088126D-02 conv= 1.00D-05. RLE energy= -0.4570040708 DE(Corr)= -0.45710488 E(CORR)= -150.10990277 Delta=-6.51D-03 NORM(A)= 0.10560366D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 2.2374846D-03 conv= 1.00D-05. RLE energy= -0.4569490492 DE(Corr)= -0.45693673 E(CORR)= -150.10973463 Delta= 1.68D-04 NORM(A)= 0.10560381D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 5.6915042D-04 conv= 1.00D-05. RLE energy= -0.4569437977 DE(Corr)= -0.45694734 E(CORR)= -150.10974524 Delta=-1.06D-05 NORM(A)= 0.10560384D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 1.6819368D-04 conv= 1.00D-05. RLE energy= -0.4569470337 DE(Corr)= -0.45694766 E(CORR)= -150.10974555 Delta=-3.19D-07 NORM(A)= 0.10560390D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 4.7705504D-05 conv= 1.00D-05. RLE energy= -0.4569460791 DE(Corr)= -0.45694617 E(CORR)= -150.10974407 Delta= 1.49D-06 NORM(A)= 0.10560388D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 1.3249745D-05 conv= 1.00D-05. RLE energy= -0.4569465314 DE(Corr)= -0.45694649 E(CORR)= -150.10974438 Delta=-3.19D-07 NORM(A)= 0.10560390D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 102 NAB= 35 NAA= 21 NBB= 10. Norm of the A-vectors is 4.1777439D-06 conv= 1.00D-05. RLE energy= -0.4569464382 DE(Corr)= -0.45694643 E(CORR)= -150.10974432 Delta= 6.13D-08 NORM(A)= 0.10560390D+01 CI/CC converged in 11 iterations to DelEn= 6.13D-08 Conv= 1.00D-07 ErrA1= 4.18D-06 Conv= 1.00D-05 Largest amplitude= 9.54D-02 Time for triples= 347.42 seconds. T4(CCSD)= -0.18859610D-01 T5(CCSD)= -0.62400734D-04 CCSD(T)= -0.15012866633D+03 Discarding MO integrals. Leave Link 913 at Fri Mar 29 22:41:50 2019, MaxMem= 33554432 cpu: 354.1 (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) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (PIG) (PIG) (DLTG) (DLTG) (PIU) (PIU) (SGU) (SGG) (PHIU) (PHIU) (PHIG) (PHIG) (DLTU) (DLTU) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGG) (SGU) The electronic state is 3-SGG. Alpha occ. eigenvalues -- -20.74929 -20.74869 -1.70428 -1.18746 -0.82012 Alpha occ. eigenvalues -- -0.82012 -0.76687 -0.52914 -0.52914 Alpha virt. eigenvalues -- 0.38033 0.68409 0.68409 0.72861 0.73515 Alpha virt. eigenvalues -- 0.79566 0.79566 0.87278 1.42954 1.44353 Alpha virt. eigenvalues -- 1.44353 1.53363 1.53363 1.86027 1.86027 Alpha virt. eigenvalues -- 2.38076 2.44940 2.45431 2.45431 3.85889 Alpha virt. eigenvalues -- 3.85889 4.06053 4.14630 4.14630 4.97776 Alpha virt. eigenvalues -- 4.97776 5.05534 5.05534 5.18621 5.31404 Alpha virt. eigenvalues -- 5.31404 5.32143 5.56246 5.56246 6.12182 Alpha virt. eigenvalues -- 6.12182 6.22484 6.49899 6.49899 6.71389 Alpha virt. eigenvalues -- 6.71389 6.77576 6.77576 6.88024 6.88024 Alpha virt. eigenvalues -- 7.16649 7.51057 7.65158 7.65158 8.07364 Alpha virt. eigenvalues -- 12.86438 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -20.74929 -20.74869 -1.70428 -1.18746 -0.82012 1 1 O 1S 0.69109 0.69083 -0.14589 -0.15354 -0.05293 2 2S -0.00506 -0.00707 0.35842 0.39909 0.12056 3 3S 0.03016 0.03075 0.09720 0.11581 0.04258 4 4S 0.00131 0.00082 0.15286 0.31921 0.21731 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ -0.00154 -0.00159 -0.08456 0.08350 0.25419 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00034 0.00278 -0.10891 0.09526 0.32244 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ -0.00024 0.00002 -0.01906 0.03344 0.16322 14 8D 0 0.00018 -0.00006 0.01028 -0.00414 -0.01220 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00007 -0.00126 0.01975 -0.00811 -0.02633 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00011 0.00024 -0.00650 0.00069 0.00647 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 O 1S 0.69109 -0.69083 -0.14589 0.15354 -0.05293 32 2S -0.00506 0.00707 0.35842 -0.39909 0.12056 33 3S 0.03016 -0.03075 0.09720 -0.11581 0.04258 34 4S 0.00131 -0.00082 0.15286 -0.31921 0.21731 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5PZ 0.00154 -0.00159 0.08456 0.08350 -0.25419 38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 6PZ -0.00034 0.00278 0.10891 0.09526 -0.32244 41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 7PZ 0.00024 0.00002 0.01906 0.03344 -0.16322 44 8D 0 0.00018 0.00006 0.01028 0.00414 -0.01220 45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 9D 0 -0.00007 0.00126 0.01975 0.00811 -0.02633 50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 10F 0 -0.00011 0.00024 0.00650 0.00069 -0.00647 55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (PIU)--O (PIG)--O (PIG)--O (SGU)--V Eigenvalues -- -0.82012 -0.76687 -0.52914 -0.52914 0.38033 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 -0.08670 2 2S 0.00000 0.00000 0.00000 0.00000 0.20725 3 3S 0.00000 0.00000 0.00000 0.00000 0.04310 4 4S 0.00000 0.00000 0.00000 0.00000 2.16723 5 5PX 0.24821 0.00000 0.00000 0.30032 0.00000 6 5PY 0.00000 0.24821 0.30032 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.15728 8 6PX 0.32157 0.00000 0.00000 0.38423 0.00000 9 6PY 0.00000 0.32157 0.38423 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 -0.29809 11 7PX 0.19474 0.00000 0.00000 0.30457 0.00000 12 7PY 0.00000 0.19474 0.30457 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 -1.74495 14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.02362 15 8D+1 -0.00947 0.00000 0.00000 0.00261 0.00000 16 8D-1 0.00000 -0.00947 0.00261 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 0.00000 0.00000 0.00000 0.00000 0.11874 20 9D+1 -0.03048 0.00000 0.00000 0.00599 0.00000 21 9D-1 0.00000 -0.03048 0.00599 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00000 -0.01620 25 10F+1 0.00670 0.00000 0.00000 -0.00221 0.00000 26 10F-1 0.00000 0.00670 -0.00221 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.08670 32 2S 0.00000 0.00000 0.00000 0.00000 -0.20725 33 3S 0.00000 0.00000 0.00000 0.00000 -0.04310 34 4S 0.00000 0.00000 0.00000 0.00000 -2.16723 35 5PX 0.24821 0.00000 0.00000 -0.30032 0.00000 36 5PY 0.00000 0.24821 -0.30032 0.00000 0.00000 37 5PZ 0.00000 0.00000 0.00000 0.00000 -0.15728 38 6PX 0.32157 0.00000 0.00000 -0.38423 0.00000 39 6PY 0.00000 0.32157 -0.38423 0.00000 0.00000 40 6PZ 0.00000 0.00000 0.00000 0.00000 -0.29809 41 7PX 0.19474 0.00000 0.00000 -0.30457 0.00000 42 7PY 0.00000 0.19474 -0.30457 0.00000 0.00000 43 7PZ 0.00000 0.00000 0.00000 0.00000 -1.74495 44 8D 0 0.00000 0.00000 0.00000 0.00000 0.02362 45 8D+1 0.00947 0.00000 0.00000 0.00261 0.00000 46 8D-1 0.00000 0.00947 0.00261 0.00000 0.00000 47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 9D 0 0.00000 0.00000 0.00000 0.00000 -0.11874 50 9D+1 0.03048 0.00000 0.00000 0.00599 0.00000 51 9D-1 0.00000 0.03048 0.00599 0.00000 0.00000 52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 10F 0 0.00000 0.00000 0.00000 0.00000 -0.01620 55 10F+1 0.00670 0.00000 0.00000 0.00221 0.00000 56 10F-1 0.00000 0.00670 0.00221 0.00000 0.00000 57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (PIU)--V (PIU)--V (SGG)--V (SGU)--V (PIG)--V Eigenvalues -- 0.68409 0.68409 0.72861 0.73515 0.79566 1 1 O 1S 0.00000 0.00000 0.02430 0.02075 0.00000 2 2S 0.00000 0.00000 -0.08647 -0.06137 0.00000 3 3S 0.00000 0.00000 -0.01551 -0.06408 0.00000 4 4S 0.00000 0.00000 0.39631 1.76282 0.00000 5 5PX 0.00000 -0.16658 0.00000 0.00000 0.00000 6 5PY -0.16658 0.00000 0.00000 0.00000 -0.15898 7 5PZ 0.00000 0.00000 -0.11382 0.32351 0.00000 8 6PX 0.00000 -0.53273 0.00000 0.00000 0.00000 9 6PY -0.53273 0.00000 0.00000 0.00000 -0.50749 10 6PZ 0.00000 0.00000 -0.48904 0.38414 0.00000 11 7PX 0.00000 0.70943 0.00000 0.00000 0.00000 12 7PY 0.70943 0.00000 0.00000 0.00000 1.31674 13 7PZ 0.00000 0.00000 1.01748 -1.54666 0.00000 14 8D 0 0.00000 0.00000 0.02685 -0.01052 0.00000 15 8D+1 0.00000 0.00432 0.00000 0.00000 0.00000 16 8D-1 0.00432 0.00000 0.00000 0.00000 0.01580 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 0.00000 0.00000 -0.00791 0.32070 0.00000 20 9D+1 0.00000 0.06051 0.00000 0.00000 0.00000 21 9D-1 0.06051 0.00000 0.00000 0.00000 -0.06218 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00962 -0.03322 0.00000 25 10F+1 0.00000 -0.00246 0.00000 0.00000 0.00000 26 10F-1 -0.00246 0.00000 0.00000 0.00000 0.01161 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 O 1S 0.00000 0.00000 0.02430 -0.02075 0.00000 32 2S 0.00000 0.00000 -0.08647 0.06137 0.00000 33 3S 0.00000 0.00000 -0.01551 0.06408 0.00000 34 4S 0.00000 0.00000 0.39631 -1.76282 0.00000 35 5PX 0.00000 -0.16658 0.00000 0.00000 0.00000 36 5PY -0.16658 0.00000 0.00000 0.00000 0.15898 37 5PZ 0.00000 0.00000 0.11382 0.32351 0.00000 38 6PX 0.00000 -0.53273 0.00000 0.00000 0.00000 39 6PY -0.53273 0.00000 0.00000 0.00000 0.50749 40 6PZ 0.00000 0.00000 0.48904 0.38414 0.00000 41 7PX 0.00000 0.70943 0.00000 0.00000 0.00000 42 7PY 0.70943 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0.00000 0.00000 0.00000 0.00000 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 10F-1 0.00009 57 10F+2 0.00000 0.00000 58 10F-2 0.00000 0.00000 0.00000 59 10F+3 0.00000 0.00000 0.00000 0.00000 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 O 1S 1.96343 0.98172 0.98172 0.00000 2 2S 1.05128 0.52564 0.52564 0.00000 3 3S 0.25273 0.12636 0.12636 0.00000 4 4S 0.61889 0.30945 0.30945 0.00000 5 5PX 0.42102 0.29430 0.12671 0.16759 6 5PY 0.42102 0.29430 0.12671 0.16759 7 5PZ 0.33715 0.16857 0.16857 0.00000 8 6PX 0.69852 0.46663 0.23190 0.23473 9 6PY 0.69852 0.46663 0.23190 0.23473 10 6PZ 0.60089 0.30045 0.30045 0.00000 11 7PX 0.36169 0.22878 0.13291 0.09588 12 7PY 0.36169 0.22878 0.13291 0.09588 13 7PZ 0.15246 0.07623 0.07623 0.00000 14 8D 0 0.00354 0.00177 0.00177 0.00000 15 8D+1 0.00131 0.00072 0.00060 0.00012 16 8D-1 0.00131 0.00072 0.00060 0.00012 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 0.01759 0.00879 0.00879 0.00000 20 9D+1 0.01608 0.00878 0.00729 0.00149 21 9D-1 0.01608 0.00878 0.00729 0.00149 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 0.00203 0.00102 0.00102 0.00000 25 10F+1 0.00138 0.00079 0.00059 0.00020 26 10F-1 0.00138 0.00079 0.00059 0.00020 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 O 1S 1.96343 0.98172 0.98172 0.00000 32 2S 1.05128 0.52564 0.52564 0.00000 33 3S 0.25273 0.12636 0.12636 0.00000 34 4S 0.61889 0.30945 0.30945 0.00000 35 5PX 0.42102 0.29430 0.12671 0.16759 36 5PY 0.42102 0.29430 0.12671 0.16759 37 5PZ 0.33715 0.16857 0.16857 0.00000 38 6PX 0.69852 0.46663 0.23190 0.23473 39 6PY 0.69852 0.46663 0.23190 0.23473 40 6PZ 0.60089 0.30045 0.30045 0.00000 41 7PX 0.36169 0.22878 0.13291 0.09588 42 7PY 0.36169 0.22878 0.13291 0.09588 43 7PZ 0.15246 0.07623 0.07623 0.00000 44 8D 0 0.00354 0.00177 0.00177 0.00000 45 8D+1 0.00131 0.00072 0.00060 0.00012 46 8D-1 0.00131 0.00072 0.00060 0.00012 47 8D+2 0.00000 0.00000 0.00000 0.00000 48 8D-2 0.00000 0.00000 0.00000 0.00000 49 9D 0 0.01759 0.00879 0.00879 0.00000 50 9D+1 0.01608 0.00878 0.00729 0.00149 51 9D-1 0.01608 0.00878 0.00729 0.00149 52 9D+2 0.00000 0.00000 0.00000 0.00000 53 9D-2 0.00000 0.00000 0.00000 0.00000 54 10F 0 0.00203 0.00102 0.00102 0.00000 55 10F+1 0.00138 0.00079 0.00059 0.00020 56 10F-1 0.00138 0.00079 0.00059 0.00020 57 10F+2 0.00000 0.00000 0.00000 0.00000 58 10F-2 0.00000 0.00000 0.00000 0.00000 59 10F+3 0.00000 0.00000 0.00000 0.00000 60 10F-3 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 O 7.818444 0.181556 2 O 0.181556 7.818444 Atomic-Atomic Spin Densities. 1 2 1 O 1.317489 -0.317489 2 O -0.317489 1.317489 Mulliken charges and spin densities: 1 2 1 O 0.000000 1.000000 2 O 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 O 0.000000 1.000000 2 O 0.000000 1.000000 Electronic spatial extent (au): = 43.2229 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= -9.9152 YY= -9.9152 ZZ= -10.3439 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1429 YY= 0.1429 ZZ= -0.2858 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= -6.7846 YYYY= -6.7846 ZZZZ= -27.9327 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.2615 XXZZ= -6.0060 YYZZ= -6.0060 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.807327834277D+01 E-N=-4.110914866422D+02 KE= 1.493857955096D+02 Symmetry AG KE= 6.949386817453D+01 Symmetry B1G KE= 4.765759086425D-34 Symmetry B2G KE= 3.015261537906D+00 Symmetry B3G KE= 3.015261537906D+00 Symmetry AU KE= 1.578687664953D-33 Symmetry B1U KE= 6.505216080665D+01 Symmetry B2U KE= 4.404621726302D+00 Symmetry B3U KE= 4.404621726302D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -20.749292 29.212013 2 (SGU)--O -20.748691 29.212020 3 (SGG)--O -1.704282 2.866550 4 (SGU)--O -1.187461 3.314060 5 (SGG)--O -0.820121 2.668371 6 (PIU)--O -0.820121 2.202311 7 (PIU)--O -0.766868 2.202311 8 (PIG)--O -0.529144 3.015262 9 (PIG)--O -0.529144 3.015262 10 (SGU)--V 0.380333 2.250057 11 (PIU)--V 0.684085 1.749981 12 (PIU)--V 0.684085 1.749981 13 (SGG)--V 0.728610 1.425366 14 (SGU)--V 0.735151 3.489179 15 (PIG)--V 0.795655 1.681917 16 (PIG)--V 0.795655 1.681917 17 (SGG)--V 0.872780 2.351652 18 (SGU)--V 1.429542 2.984018 19 (DLTG)--V 1.443529 2.074554 20 (DLTG)--V 1.443529 2.074554 21 (PIU)--V 1.533632 2.449378 22 (PIU)--V 1.533632 2.449378 23 (DLTU)--V 1.860267 2.495204 24 (DLTU)--V 1.860267 2.495204 25 (SGG)--V 2.380763 3.421802 26 (SGU)--V 2.449404 4.138444 27 (PIG)--V 2.454311 3.201736 28 (PIG)--V 2.454311 3.201736 29 (PIU)--V 3.858887 9.355063 30 (PIU)--V 3.858887 9.355063 31 (SGG)--V 4.060529 9.273373 32 (PIG)--V 4.146295 9.221594 33 (PIG)--V 4.146295 9.221594 34 (DLTG)--V 4.977757 5.979035 35 (DLTG)--V 4.977757 5.979035 36 (PIU)--V 5.055335 6.305409 37 (PIU)--V 5.055335 6.305409 38 (SGU)--V 5.186212 9.838197 39 (SGG)--V 5.314044 7.492209 40 (PHIU)--V 5.314044 6.299494 41 (PHIU)--V 5.321435 6.299494 42 (PHIG)--V 5.562462 6.558849 43 (PHIG)--V 5.562462 6.558849 44 (DLTU)--V 6.121818 7.412197 45 (DLTU)--V 6.121818 7.412197 46 (SGU)--V 6.224840 9.984431 47 (DLTG)--V 6.498992 9.249872 48 (DLTG)--V 6.498992 9.249872 49 (DLTU)--V 6.713889 9.213175 50 (DLTU)--V 6.713889 9.213175 51 (PIG)--V 6.775764 9.518869 52 (PIG)--V 6.775764 9.518869 53 (PIU)--V 6.880245 9.460283 54 (PIU)--V 6.880245 9.460283 55 (SGU)--V 7.166490 12.318132 56 (SGG)--V 7.510572 22.729292 57 (PIG)--V 7.651585 9.079001 58 (PIG)--V 7.651585 9.079001 59 (SGG)--V 8.073642 12.836055 60 (SGU)--V 12.864376 30.753495 Total kinetic energy from orbitals= 1.554163185854D+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 O(17) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 1.101121 1.101121 -2.202242 2 Atom 1.101121 1.101121 -2.202242 -------------------------------------------------------- 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 -2.2022 159.353 56.861 53.154 0.0000 0.0000 1.0000 1 O(17) Bbb 1.1011 -79.676 -28.431 -26.577 0.2898 0.9571 0.0000 Bcc 1.1011 -79.676 -28.431 -26.577 0.9571 -0.2898 0.0000 Baa -2.2022 159.353 56.861 53.154 0.0000 0.0000 1.0000 2 O(17) Bbb 1.1011 -79.676 -28.431 -26.577 0.2898 0.9571 0.0000 Bcc 1.1011 -79.676 -28.431 -26.577 0.9571 -0.2898 0.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Mar 29 22:41:51 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC\CC-pVTZ\O2(3)\LOOS\29-Mar-2019\0 \\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,3\O\O,1,1.20639068\\Ver sion=ES64L-G09RevD.01\State=3-SGG\HF=-149.6527979\MP2=-150.1269572\MP3 =-150.1023091\PUHF=-149.6527979\PMP2-0=-150.1269572\MP4SDQ=-150.113997 6\CCSD=-150.1097443\CCSD(T)=-150.1286663\RMSD=5.728e-09\PG=D*H [C*(O1. O1)]\\@ KNOWING HOW CONTENTED, FREE, AND JOYFUL IS LIFE IN THE REALMS OF SCIENCE, ONE FERVENTLY WISHES THAT MANY WOULD ENTER HER PORTALS. -- DMITRI IVANOVICH MENDELEEV "FIRST PRINCIPLES OF CHEMISTRY", LONGMANS, GREEN, AND CO. LONDON, 1891 Job cpu time: 0 days 0 hours 5 minutes 56.6 seconds. File lengths (MBytes): RWF= 65 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 29 22:41:51 2019.