Entering Gaussian System, Link 0=g09 Input=O2.inp Output=O2.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7532.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7533. 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 5-Apr-2019 ****************************************** ----------------------------------------------------------------- #p ROCCSD(T,FreezeInnerNobleGasCore) 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=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Fri Apr 5 16:26:43 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 Apr 5 16:26:43 2019, MaxMem= 33554432 cpu: 0.0 (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 Apr 5 16:26:43 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 4 primitive shells out of 50 were deleted. AO basis set (Overlap normalization): Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.139873997233 0.1172000000D+05 0.7118644339D-03 0.1759000000D+04 0.5485201992D-02 0.4008000000D+03 0.2790992963D-01 0.1137000000D+03 0.1051332075D+00 0.3703000000D+02 0.2840024898D+00 0.1327000000D+02 0.4516739459D+00 0.5025000000D+01 0.2732081255D+00 Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.139873997233 0.1172000000D+05 0.7690300460D-05 0.4008000000D+03 0.3134845790D-03 0.1137000000D+03 -0.2966148530D-02 0.3703000000D+02 -0.1087535430D-01 0.1327000000D+02 -0.1207538168D+00 0.5025000000D+01 -0.1062752639D+00 0.1013000000D+01 0.1095975478D+01 Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.139873997233 0.3023000000D+00 0.1000000000D+01 Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.139873997233 0.7896000000D-01 0.1000000000D+01 Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.139873997233 0.1770000000D+02 0.6267916628D-01 0.3854000000D+01 0.3335365659D+00 0.1046000000D+01 0.7412396416D+00 Atom O1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 1.139873997233 0.2753000000D+00 0.1000000000D+01 Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.139873997233 0.6856000000D-01 0.1000000000D+01 Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.139873997233 0.1185000000D+01 0.1000000000D+01 Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.139873997233 0.3320000000D+00 0.1000000000D+01 Atom O2 Shell 10 S 7 bf 24 - 24 0.000000000000 0.000000000000 -1.139873997233 0.1172000000D+05 0.7118644339D-03 0.1759000000D+04 0.5485201992D-02 0.4008000000D+03 0.2790992963D-01 0.1137000000D+03 0.1051332075D+00 0.3703000000D+02 0.2840024898D+00 0.1327000000D+02 0.4516739459D+00 0.5025000000D+01 0.2732081255D+00 Atom O2 Shell 11 S 7 bf 25 - 25 0.000000000000 0.000000000000 -1.139873997233 0.1172000000D+05 0.7690300460D-05 0.4008000000D+03 0.3134845790D-03 0.1137000000D+03 -0.2966148530D-02 0.3703000000D+02 -0.1087535430D-01 0.1327000000D+02 -0.1207538168D+00 0.5025000000D+01 -0.1062752639D+00 0.1013000000D+01 0.1095975478D+01 Atom O2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -1.139873997233 0.3023000000D+00 0.1000000000D+01 Atom O2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 -1.139873997233 0.7896000000D-01 0.1000000000D+01 Atom O2 Shell 14 P 3 bf 28 - 30 0.000000000000 0.000000000000 -1.139873997233 0.1770000000D+02 0.6267916628D-01 0.3854000000D+01 0.3335365659D+00 0.1046000000D+01 0.7412396416D+00 Atom O2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 -1.139873997233 0.2753000000D+00 0.1000000000D+01 Atom O2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 -1.139873997233 0.6856000000D-01 0.1000000000D+01 Atom O2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 -1.139873997233 0.1185000000D+01 0.1000000000D+01 Atom O2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 -1.139873997233 0.3320000000D+00 0.1000000000D+01 There are 13 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 5 symmetry adapted cartesian basis functions of B2G symmetry. There are 5 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 5 symmetry adapted cartesian basis functions of B2U symmetry. There are 5 symmetry adapted cartesian basis functions of B3U symmetry. There are 11 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 5 symmetry adapted basis functions of B2G symmetry. There are 5 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 11 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 5 symmetry adapted basis functions of B3U symmetry. 46 basis functions, 86 primitive gaussians, 50 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 Apr 5 16:26:44 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= 46 RedAO= T EigKep= 1.03D-03 NBF= 11 2 5 5 2 11 5 5 NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 5 5 2 11 5 5 Leave Link 302 at Fri Apr 5 16:26:44 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 5 16:26:44 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 6.86D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= -149.567256740563 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (SGG) (PIU) (PIU) (DLTU) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGU) (SGU) (SGG) (PIG) (PIG) (SGG) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (PIG) (PIG) (SGU) The electronic state of the initial guess is 3-SGG. Leave Link 401 at Fri Apr 5 16:26:44 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=1456913. IVT= 26918 IEndB= 26918 NGot= 33554432 MDV= 33366641 LenX= 33366641 LenY= 33363700 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= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -149.601286225511 DIIS: error= 3.73D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -149.601286225511 IErMin= 1 ErrMin= 3.73D-02 ErrMax= 3.73D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-02 BMatP= 5.85D-02 IDIUse=3 WtCom= 6.27D-01 WtEn= 3.73D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.296 Goal= None Shift= 0.000 GapD= 0.296 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=6.15D-03 MaxDP=7.15D-02 OVMax= 7.52D-02 Cycle 2 Pass 1 IDiag 1: E= -149.609635096016 Delta-E= -0.008348870504 Rises=F Damp=T DIIS: error= 1.97D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -149.609635096016 IErMin= 2 ErrMin= 1.97D-02 ErrMax= 1.97D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-02 BMatP= 5.85D-02 IDIUse=3 WtCom= 8.03D-01 WtEn= 1.97D-01 Coeff-Com: -0.763D+00 0.176D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.613D+00 0.161D+01 Gap= 0.257 Goal= None Shift= 0.000 RMSDP=4.68D-03 MaxDP=5.75D-02 DE=-8.35D-03 OVMax= 9.15D-02 Cycle 3 Pass 1 IDiag 1: E= -149.614780772816 Delta-E= -0.005145676801 Rises=F Damp=F DIIS: error= 1.40D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -149.614780772816 IErMin= 3 ErrMin= 1.40D-02 ErrMax= 1.40D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-03 BMatP= 1.44D-02 IDIUse=3 WtCom= 8.60D-01 WtEn= 1.40D-01 Coeff-Com: -0.467D+00 0.898D+00 0.569D+00 Coeff-En: 0.000D+00 0.432D-02 0.996D+00 Coeff: -0.401D+00 0.772D+00 0.629D+00 Gap= 0.268 Goal= None Shift= 0.000 RMSDP=4.18D-03 MaxDP=5.27D-02 DE=-5.15D-03 OVMax= 5.38D-02 Cycle 4 Pass 1 IDiag 1: E= -149.619960254470 Delta-E= -0.005179481654 Rises=F Damp=F DIIS: error= 2.42D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -149.619960254470 IErMin= 4 ErrMin= 2.42D-03 ErrMax= 2.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-04 BMatP= 3.55D-03 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.42D-02 Coeff-Com: -0.155D+00 0.298D+00 0.661D-01 0.791D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.152D+00 0.291D+00 0.645D-01 0.796D+00 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=5.35D-04 MaxDP=6.51D-03 DE=-5.18D-03 OVMax= 6.74D-03 Cycle 5 Pass 1 IDiag 1: E= -149.620127932226 Delta-E= -0.000167677756 Rises=F Damp=F DIIS: error= 1.20D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -149.620127932226 IErMin= 5 ErrMin= 1.20D-03 ErrMax= 1.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-05 BMatP= 1.36D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.20D-02 Coeff-Com: -0.412D-01 0.771D-01-0.350D-01-0.140D+00 0.114D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.407D-01 0.762D-01-0.346D-01-0.139D+00 0.114D+01 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=3.21D-04 MaxDP=4.02D-03 DE=-1.68D-04 OVMax= 4.54D-03 Cycle 6 Pass 1 IDiag 1: E= -149.620173801824 Delta-E= -0.000045869598 Rises=F Damp=F DIIS: error= 3.75D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -149.620173801824 IErMin= 6 ErrMin= 3.75D-04 ErrMax= 3.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-06 BMatP= 3.36D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.75D-03 Coeff-Com: -0.143D-02 0.357D-02-0.102D-01-0.965D-01-0.834D-03 0.111D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.143D-02 0.356D-02-0.101D-01-0.961D-01-0.831D-03 0.110D+01 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=1.40D-04 MaxDP=1.78D-03 DE=-4.59D-05 OVMax= 1.84D-03 Cycle 7 Pass 1 IDiag 1: E= -149.620178022446 Delta-E= -0.000004220621 Rises=F Damp=F DIIS: error= 1.43D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -149.620178022446 IErMin= 7 ErrMin= 1.43D-05 ErrMax= 1.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-09 BMatP= 2.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-03 0.279D-03 0.118D-02 0.835D-02-0.164D-01-0.717D-01 Coeff-Com: 0.108D+01 Coeff: -0.165D-03 0.279D-03 0.118D-02 0.835D-02-0.164D-01-0.717D-01 Coeff: 0.108D+01 Gap= 0.265 Goal= None Shift= 0.000 RMSDP=3.38D-06 MaxDP=4.08D-05 DE=-4.22D-06 OVMax= 4.86D-05 Cycle 8 Pass 1 IDiag 1: E= -149.620178028153 Delta-E= -0.000000005708 Rises=F Damp=F DIIS: error= 2.18D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -149.620178028153 IErMin= 8 ErrMin= 2.18D-06 ErrMax= 2.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-10 BMatP= 4.39D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.736D-04-0.152D-03 0.195D-04 0.497D-03 0.468D-02-0.235D-01 Coeff-Com: -0.178D+00 0.120D+01 Coeff: 0.736D-04-0.152D-03 0.195D-04 0.497D-03 0.468D-02-0.235D-01 Coeff: -0.178D+00 0.120D+01 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=1.35D-05 DE=-5.71D-09 OVMax= 1.33D-05 Cycle 9 Pass 1 IDiag 1: E= -149.620178028318 Delta-E= -0.000000000164 Rises=F Damp=F DIIS: error= 7.29D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -149.620178028318 IErMin= 9 ErrMin= 7.29D-07 ErrMax= 7.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.15D-12 BMatP= 1.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-04 0.195D-04 0.340D-04 0.582D-04-0.589D-03 0.313D-02 Coeff-Com: 0.190D-01-0.152D+00 0.113D+01 Coeff: -0.105D-04 0.195D-04 0.340D-04 0.582D-04-0.589D-03 0.313D-02 Coeff: 0.190D-01-0.152D+00 0.113D+01 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=3.22D-07 MaxDP=4.10D-06 DE=-1.64D-10 OVMax= 4.18D-06 Cycle 10 Pass 1 IDiag 1: E= -149.620178028333 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -149.620178028333 IErMin=10 ErrMin= 1.11D-07 ErrMax= 1.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-13 BMatP= 9.15D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.306D-06 0.803D-06-0.356D-05-0.183D-04-0.347D-04 0.116D-03 Coeff-Com: 0.221D-02-0.146D-01 0.490D-02 0.101D+01 Coeff: -0.306D-06 0.803D-06-0.356D-05-0.183D-04-0.347D-04 0.116D-03 Coeff: 0.221D-02-0.146D-01 0.490D-02 0.101D+01 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=4.08D-08 MaxDP=5.18D-07 DE=-1.54D-11 OVMax= 5.28D-07 Cycle 11 Pass 1 IDiag 1: E= -149.620178028333 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.67D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -149.620178028333 IErMin=11 ErrMin= 2.67D-09 ErrMax= 2.67D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-16 BMatP= 1.95D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.414D-07-0.105D-06 0.268D-06 0.251D-05 0.827D-05-0.270D-04 Coeff-Com: -0.594D-03 0.354D-02-0.616D-02-0.173D+00 0.118D+01 Coeff: 0.414D-07-0.105D-06 0.268D-06 0.251D-05 0.827D-05-0.270D-04 Coeff: -0.594D-03 0.354D-02-0.616D-02-0.173D+00 0.118D+01 Gap= 0.264 Goal= None Shift= 0.000 RMSDP=1.07D-09 MaxDP=1.32D-08 DE=-1.99D-13 OVMax= 1.42D-08 SCF Done: E(ROHF) = -149.620178028 A.U. after 11 cycles NFock= 11 Conv=0.11D-08 -V/T= 2.0017 = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 = 0.000000000000E+00 KE= 1.493699531252D+02 PE=-4.108835987964D+02 EE= 8.382018930007D+01 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 Leave Link 502 at Fri Apr 5 16:26:45 2019, MaxMem= 33554432 cpu: 0.3 (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 Range of M.O.s used for correlation: 1 46 NBasis= 46 NAE= 9 NBE= 7 NFC= 0 NFV= 0 NROrb= 46 NOA= 9 NOB= 7 NVA= 37 NVB= 39 **** Warning!!: The largest alpha MO coefficient is 0.13358668D+02 **** Warning!!: The largest beta MO coefficient is 0.14204553D+02 Singles contribution to E2= -0.1328358898D-01 Leave Link 801 at Fri Apr 5 16:26:45 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 9 LenV= 33343279 LASXX= 48629 LTotXX= 48629 LenRXX= 103596 LTotAB= 54967 MaxLAS= 301392 LenRXY= 0 NonZer= 152225 LenScr= 720896 LnRSAI= 301392 LnScr1= 786432 LExtra= 0 Total= 1912316 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 9. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 7 LenV= 33343279 LASXX= 39766 LTotXX= 39766 LenRXX= 68387 LTotAB= 28621 MaxLAS= 234416 LenRXY= 0 NonZer= 108153 LenScr= 720896 LnRSAI= 234416 LnScr1= 720896 LExtra= 0 Total= 1744595 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1183577411D-01 E2= -0.5053082397D-01 alpha-beta T2 = 0.7479052631D-01 E2= -0.2705995420D+00 beta-beta T2 = 0.2980148524D-01 E2= -0.7015343782D-01 ANorm= 0.1060216586D+01 E2 = -0.4045673928D+00 EUMP2 = -0.15002474542110D+03 (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 E(PUHF)= -0.14962017803D+03 E(PMP2)= -0.15002474542D+03 Leave Link 804 at Fri Apr 5 16:26:45 2019, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. 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=1410927. 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= 1081 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= 184 NAB= 63 NAA= 36 NBB= 21. DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 63 NAA= 36 NBB= 21. MP4(R+Q)= -0.15231159D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 8.8987464D-02 conv= 1.00D-05. RLE energy= -0.3978541610 E3= 0.21800337D-01 EROMP3= -0.15000294508D+03 E4(SDQ)= -0.11436067D-01 ROMP4(SDQ)= -0.15001438115D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.39772761 E(Corr)= -150.01790564 NORM(A)= 0.10574951D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 63 NAA= 36 NBB= 21. Norm of the A-vectors is 5.1185709D-01 conv= 1.00D-05. RLE energy= -0.3923590577 DE(Corr)= -0.37546942 E(CORR)= -149.99564745 Delta= 2.23D-02 NORM(A)= 0.10550687D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 63 NAA= 36 NBB= 21. Norm of the A-vectors is 3.7705388D-01 conv= 1.00D-05. RLE energy= -0.3918866693 DE(Corr)= -0.37934163 E(CORR)= -149.99951966 Delta=-3.87D-03 NORM(A)= 0.10550334D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 63 NAA= 36 NBB= 21. Norm of the A-vectors is 1.5582025D-01 conv= 1.00D-05. RLE energy= -0.3903251929 DE(Corr)= -0.38597636 E(CORR)= -150.00615439 Delta=-6.63D-03 NORM(A)= 0.10560094D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 63 NAA= 36 NBB= 21. Norm of the A-vectors is 3.5540463D-02 conv= 1.00D-05. RLE energy= -0.3910155977 DE(Corr)= -0.39191756 E(CORR)= -150.01209559 Delta=-5.94D-03 NORM(A)= 0.10561500D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 63 NAA= 36 NBB= 21. Norm of the A-vectors is 2.6959939D-03 conv= 1.00D-05. RLE energy= -0.3909240054 DE(Corr)= -0.39092568 E(CORR)= -150.01110370 Delta= 9.92D-04 NORM(A)= 0.10561316D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 63 NAA= 36 NBB= 21. Norm of the A-vectors is 7.3906137D-04 conv= 1.00D-05. RLE energy= -0.3909277141 DE(Corr)= -0.39093345 E(CORR)= -150.01111147 Delta=-7.77D-06 NORM(A)= 0.10561353D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 63 NAA= 36 NBB= 21. Norm of the A-vectors is 2.1826135D-04 conv= 1.00D-05. RLE energy= -0.3909318403 DE(Corr)= -0.39093210 E(CORR)= -150.01111013 Delta= 1.35D-06 NORM(A)= 0.10561359D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 63 NAA= 36 NBB= 21. Norm of the A-vectors is 7.5939647D-05 conv= 1.00D-05. RLE energy= -0.3909314063 DE(Corr)= -0.39093108 E(CORR)= -150.01110911 Delta= 1.02D-06 NORM(A)= 0.10561358D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 63 NAA= 36 NBB= 21. Norm of the A-vectors is 1.7920501D-05 conv= 1.00D-05. RLE energy= -0.3909314476 DE(Corr)= -0.39093143 E(CORR)= -150.01110946 Delta=-3.50D-07 NORM(A)= 0.10561358D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 63 NAA= 36 NBB= 21. Norm of the A-vectors is 6.0296542D-06 conv= 1.00D-05. RLE energy= -0.3909313807 DE(Corr)= -0.39093138 E(CORR)= -150.01110940 Delta= 5.66D-08 NORM(A)= 0.10561358D+01 CI/CC converged in 11 iterations to DelEn= 5.66D-08 Conv= 1.00D-07 ErrA1= 6.03D-06 Conv= 1.00D-05 Largest amplitude= 8.48D-02 Time for triples= 74.01 seconds. T4(CCSD)= -0.13168528D-01 T5(CCSD)= -0.15582921D-03 CCSD(T)= -0.15002443376D+03 Discarding MO integrals. Leave Link 913 at Fri Apr 5 16:32:03 2019, MaxMem= 33554432 cpu: 81.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGU) (DLTG) (DLTG) (SGG) (PIU) (PIU) (DLTU) (DLTU) (SGU) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (PIG) (PIG) (SGG) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (PIG) (PIG) (SGU) The electronic state is 3-SGG. Alpha occ. eigenvalues -- -20.76136 -20.76077 -1.71525 -1.19472 -0.82445 Alpha occ. eigenvalues -- -0.82445 -0.77359 -0.53356 -0.53356 Alpha virt. eigenvalues -- 0.12073 0.16919 0.18183 0.18183 0.23747 Alpha virt. eigenvalues -- 0.23747 0.24655 0.38528 0.50046 0.81407 Alpha virt. eigenvalues -- 0.81407 0.98406 1.02487 1.02487 1.14018 Alpha virt. eigenvalues -- 1.14018 1.21382 1.23878 1.23878 1.26048 Alpha virt. eigenvalues -- 1.26048 1.36138 1.53695 1.67474 1.67474 Alpha virt. eigenvalues -- 2.40893 3.09701 3.09701 3.28776 3.33374 Alpha virt. eigenvalues -- 3.33374 3.52703 3.52703 3.61103 3.98184 Alpha virt. eigenvalues -- 3.98184 4.23328 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -20.76136 -20.76077 -1.71525 -1.19472 -0.82445 1 1 O 1S 0.70521 0.70536 -0.15162 -0.15961 -0.05209 2 2S 0.01095 0.01184 0.32940 0.35450 0.11686 3 3S -0.00223 -0.01416 0.26486 0.53276 0.23438 4 4S 0.00031 -0.00508 0.00078 0.11269 0.03779 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 -0.00146 -0.00110 -0.15919 0.14177 0.45755 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 0.00099 0.00861 -0.05203 -0.02132 0.24350 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 -0.00014 0.00108 0.00661 -0.01849 0.00211 14 8D 0 -0.00003 0.00045 0.02365 -0.00971 -0.02645 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 -0.00094 -0.00249 0.01400 0.02090 -0.02443 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 2 O 1S 0.70521 -0.70536 -0.15162 0.15961 -0.05209 25 2S 0.01095 -0.01184 0.32940 -0.35450 0.11686 26 3S -0.00223 0.01416 0.26486 -0.53276 0.23438 27 4S 0.00031 0.00508 0.00078 -0.11269 0.03779 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 5PZ 0.00146 -0.00110 0.15919 0.14177 -0.45755 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 6PZ -0.00099 0.00861 0.05203 -0.02132 -0.24350 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 7PZ 0.00014 0.00108 -0.00661 -0.01849 -0.00211 37 8D 0 -0.00003 -0.00045 0.02365 0.00971 -0.02645 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 9D 0 -0.00094 0.00249 0.01400 -0.02090 -0.02443 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 9D-2 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 -- -0.82445 -0.77359 -0.53356 -0.53356 0.12073 1 1 O 1S 0.00000 0.00000 0.00000 0.00000 -0.02992 2 2S 0.00000 0.00000 0.00000 0.00000 0.05711 3 3S 0.00000 0.00000 0.00000 0.00000 0.41937 4 4S 0.00000 0.00000 0.00000 0.00000 6.44720 5 5PX 0.44611 0.00000 0.00000 0.53403 0.00000 6 5PY 0.00000 0.44611 0.53403 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.02528 8 6PX 0.26894 0.00000 0.00000 0.39500 0.00000 9 6PY 0.00000 0.26894 0.39500 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 -0.42465 11 7PX 0.01354 0.00000 0.00000 0.05277 0.00000 12 7PY 0.00000 0.01354 0.05277 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 -2.57619 14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.01080 15 8D+1 -0.02778 0.00000 0.00000 0.00700 0.00000 16 8D-1 0.00000 -0.02778 0.00700 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 0.12351 20 9D+1 -0.01715 0.00000 0.00000 -0.01095 0.00000 21 9D-1 0.00000 -0.01715 -0.01095 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 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.02992 25 2S 0.00000 0.00000 0.00000 0.00000 -0.05711 26 3S 0.00000 0.00000 0.00000 0.00000 -0.41937 27 4S 0.00000 0.00000 0.00000 0.00000 -6.44720 28 5PX 0.44611 0.00000 0.00000 -0.53403 0.00000 29 5PY 0.00000 0.44611 -0.53403 0.00000 0.00000 30 5PZ 0.00000 0.00000 0.00000 0.00000 -0.02528 31 6PX 0.26894 0.00000 0.00000 -0.39500 0.00000 32 6PY 0.00000 0.26894 -0.39500 0.00000 0.00000 33 6PZ 0.00000 0.00000 0.00000 0.00000 -0.42465 34 7PX 0.01354 0.00000 0.00000 -0.05277 0.00000 35 7PY 0.00000 0.01354 -0.05277 0.00000 0.00000 36 7PZ 0.00000 0.00000 0.00000 0.00000 -2.57619 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.01080 38 8D+1 0.02778 0.00000 0.00000 0.00700 0.00000 39 8D-1 0.00000 0.02778 0.00700 0.00000 0.00000 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 9D 0 0.00000 0.00000 0.00000 0.00000 -0.12351 43 9D+1 0.01715 0.00000 0.00000 -0.01095 0.00000 44 9D-1 0.00000 0.01715 -0.01095 0.00000 0.00000 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (PIG)--V (PIG)--V Eigenvalues -- 0.16919 0.18183 0.18183 0.23747 0.23747 1 1 O 1S 0.03993 0.00000 0.00000 0.00000 0.00000 2 2S -0.05122 0.00000 0.00000 0.00000 0.00000 3 3S -0.45649 0.00000 0.00000 0.00000 0.00000 4 4S 0.83500 0.00000 0.00000 0.00000 0.00000 5 5PX 0.00000 0.00000 -0.11370 0.00000 -0.09628 6 5PY 0.00000 -0.11370 0.00000 -0.09628 0.00000 7 5PZ -0.08275 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 -0.23325 0.00000 -0.21964 9 6PY 0.00000 -0.23325 0.00000 -0.21964 0.00000 10 6PZ -0.17122 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.61135 0.00000 1.90753 12 7PY 0.00000 0.61135 0.00000 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0.00045 0.00000 0.00000 44 9D-1 0.00000 0.00000 0.00000 0.00045 0.00000 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 8D-2 0.00000 42 9D 0 0.00000 0.00247 43 9D+1 0.00000 0.00000 0.00071 44 9D-1 0.00000 0.00000 0.00000 0.00071 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 46 9D-2 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 O 1S 1.99926 0.99963 0.99963 0.00000 2 2S 0.90082 0.45041 0.45041 0.00000 3 3S 1.03206 0.51603 0.51603 0.00000 4 4S 0.06173 0.03087 0.03087 0.00000 5 5PX 0.92799 0.63685 0.29114 0.34571 6 5PY 0.92799 0.63685 0.29114 0.34571 7 5PZ 0.78679 0.39339 0.39339 0.00000 8 6PX 0.54141 0.34731 0.19409 0.15322 9 6PY 0.54141 0.34731 0.19409 0.15322 10 6PZ 0.23164 0.11582 0.11582 0.00000 11 7PX 0.01514 0.00975 0.00538 0.00437 12 7PY 0.01514 0.00975 0.00538 0.00437 13 7PZ -0.01782 -0.00891 -0.00891 0.00000 14 8D 0 0.01562 0.00781 0.00781 0.00000 15 8D+1 0.00842 0.00463 0.00378 0.00085 16 8D-1 0.00842 0.00463 0.00378 0.00085 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 -0.01009 -0.00504 -0.00504 0.00000 20 9D+1 0.00705 0.00145 0.00561 -0.00416 21 9D-1 0.00705 0.00145 0.00561 -0.00416 22 9D+2 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 24 2 O 1S 1.99926 0.99963 0.99963 0.00000 25 2S 0.90082 0.45041 0.45041 0.00000 26 3S 1.03206 0.51603 0.51603 0.00000 27 4S 0.06173 0.03087 0.03087 0.00000 28 5PX 0.92799 0.63685 0.29114 0.34571 29 5PY 0.92799 0.63685 0.29114 0.34571 30 5PZ 0.78679 0.39339 0.39339 0.00000 31 6PX 0.54141 0.34731 0.19409 0.15322 32 6PY 0.54141 0.34731 0.19409 0.15322 33 6PZ 0.23164 0.11582 0.11582 0.00000 34 7PX 0.01514 0.00975 0.00538 0.00437 35 7PY 0.01514 0.00975 0.00538 0.00437 36 7PZ -0.01782 -0.00891 -0.00891 0.00000 37 8D 0 0.01562 0.00781 0.00781 0.00000 38 8D+1 0.00842 0.00463 0.00378 0.00085 39 8D-1 0.00842 0.00463 0.00378 0.00085 40 8D+2 0.00000 0.00000 0.00000 0.00000 41 8D-2 0.00000 0.00000 0.00000 0.00000 42 9D 0 -0.01009 -0.00504 -0.00504 0.00000 43 9D+1 0.00705 0.00145 0.00561 -0.00416 44 9D-1 0.00705 0.00145 0.00561 -0.00416 45 9D+2 0.00000 0.00000 0.00000 0.00000 46 9D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 O 8.309823 -0.309823 2 O -0.309823 8.309823 Atomic-Atomic Spin Densities. 1 2 1 O 1.373446 -0.373446 2 O -0.373446 1.373446 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): = 43.5139 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= -10.1298 YY= -10.1298 ZZ= -10.3061 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0587 YY= 0.0587 ZZ= -0.1175 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= -7.2446 YYYY= -7.2446 ZZZZ= -27.9697 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.4149 XXZZ= -6.1743 YYZZ= -6.1743 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.807327834277D+01 E-N=-4.108835989032D+02 KE= 1.493699531252D+02 Symmetry AG KE= 6.950953389264D+01 Symmetry B1G KE= 2.384947335428D-34 Symmetry B2G KE= 3.003686325456D+00 Symmetry B3G KE= 3.003686325456D+00 Symmetry AU KE= 9.321311999175D-34 Symmetry B1U KE= 6.504266398447D+01 Symmetry B2U KE= 4.405191298581D+00 Symmetry B3U KE= 4.405191298581D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -20.761360 29.211152 2 (SGU)--O -20.760770 29.215854 3 (SGG)--O -1.715254 2.894231 4 (SGU)--O -1.194723 3.305478 5 (SGG)--O -0.824446 2.649384 6 (PIU)--O -0.824446 2.202596 7 (PIU)--O -0.773590 2.202596 8 (PIG)--O -0.533559 3.003686 9 (PIG)--O -0.533559 3.003686 10 (SGU)--V 0.120735 0.239430 11 (SGG)--V 0.169194 0.427508 12 (PIU)--V 0.181829 0.342423 13 (PIU)--V 0.181829 0.342423 14 (PIG)--V 0.237473 0.343877 15 (PIG)--V 0.237473 0.343877 16 (SGG)--V 0.246555 0.392077 17 (SGU)--V 0.385275 1.055835 18 (SGU)--V 0.500459 3.252671 19 (DLTG)--V 0.814072 1.073024 20 (DLTG)--V 0.814072 1.073024 21 (SGG)--V 0.984060 1.556292 22 (PIU)--V 1.024870 1.341152 23 (PIU)--V 1.024870 1.341152 24 (DLTU)--V 1.140179 1.353065 25 (DLTU)--V 1.140179 1.353065 26 (SGU)--V 1.213819 2.559858 27 (PIG)--V 1.238777 2.714064 28 (PIG)--V 1.238777 2.714064 29 (PIU)--V 1.260477 3.840043 30 (PIU)--V 1.260477 3.840043 31 (SGU)--V 1.361382 3.473866 32 (SGG)--V 1.536954 3.910338 33 (PIG)--V 1.674739 2.484707 34 (PIG)--V 1.674739 2.484707 35 (SGG)--V 2.408933 4.583825 36 (PIU)--V 3.097014 4.416620 37 (PIU)--V 3.097014 4.416620 38 (SGG)--V 3.287761 5.042681 39 (DLTG)--V 3.333740 4.667726 40 (DLTG)--V 3.333740 4.667726 41 (DLTU)--V 3.527030 4.902054 42 (DLTU)--V 3.527030 4.902054 43 (SGU)--V 3.611033 5.342345 44 (PIG)--V 3.981841 5.471058 45 (PIG)--V 3.981841 5.471058 46 (SGU)--V 4.233284 6.191351 Total kinetic energy from orbitals= 1.553773257761D+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 1.062647 1.062647 -2.125294 2 Atom 1.062647 1.062647 -2.125294 -------------------------------------------------------- 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 -2.1253 153.785 54.874 51.297 0.0000 0.0000 1.0000 1 O(17) Bbb 1.0626 -76.892 -27.437 -25.649 0.0000 1.0000 0.0000 Bcc 1.0626 -76.892 -27.437 -25.649 1.0000 0.0000 0.0000 Baa -2.1253 153.785 54.874 51.297 0.0000 0.0000 1.0000 2 O(17) Bbb 1.0626 -76.892 -27.437 -25.649 0.0000 1.0000 0.0000 Bcc 1.0626 -76.892 -27.437 -25.649 1.0000 0.0000 0.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Apr 5 16:32:04 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\O2(3)\LOOS\05-Apr-2 019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfpri nt\\G2\\0,3\O\O,1,1.20639068\\Version=ES64L-G09RevD.01\State=3-SGG\HF= -149.620178\MP2=-150.0247454\MP3=-150.0029451\PUHF=-149.620178\PMP2-0= -150.0247454\MP4SDQ=-150.0143812\CCSD=-150.0111094\CCSD(T)=-150.024433 8\RMSD=1.065e-09\PG=D*H [C*(O1.O1)]\\@ WAR ES EIN GOTT DER DIESE ZEICHEN SCHRIEB? - LUDWIG BOLTZMANN, QUOTING GOETHE, ABOUT MAXWELL'S EQUATIONS. Job cpu time: 0 days 0 hours 1 minutes 23.1 seconds. File lengths (MBytes): RWF= 57 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 5 16:32:04 2019.