Entering Gaussian System, Link 0=g09 Input=O.inp Output=O.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41746/Gau-2426.inp" -scrdir="/mnt/beegfs/tmpdir/41746/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2427. 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,FreezeInnerNobleGasCore) 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=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Wed Mar 27 12:55:23 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 O NAtoms= 1 NQM= 1 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 IAtWgt= 16 AtmWgt= 15.9949146 NucSpn= 0 AtZEff= 0.0000000 NQMom= 0.0000000 NMagM= 0.0000000 AtZNuc= 8.0000000 Leave Link 101 at Wed Mar 27 12:55:23 2019, MaxMem= 33554432 cpu: 0.2 (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 --------------------------------------------------------------------- Stoichiometry O(3) Framework group OH[O(O)] Deg. of freedom 0 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 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 0.000000 --------------------------------------------------------------------- Leave Link 202 at Wed Mar 27 12:55:23 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: 3 primitive shells out of 26 were deleted. AO basis set (Overlap normalization): Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 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 0.000000000000 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 0.000000000000 0.1752000000D+01 0.1000000000D+01 Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 0.2384000000D+00 0.1000000000D+01 Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000 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 0.000000000000 0.7156000000D+00 0.1000000000D+01 Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000 0.2140000000D+00 0.1000000000D+01 Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000 0.2314000000D+01 0.1000000000D+01 Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000 0.6450000000D+00 0.1000000000D+01 Atom O1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.000000000000 0.1428000000D+01 0.1000000000D+01 There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 2 symmetry adapted cartesian basis functions of B2G symmetry. There are 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 6 symmetry adapted cartesian basis functions of B1U symmetry. There are 6 symmetry adapted cartesian basis functions of B2U symmetry. There are 6 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 2 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 5 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. 30 basis functions, 52 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 3 beta electrons nuclear repulsion energy 0.0000000000 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= 1 NActive= 1 NUniq= 1 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 12:55:23 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. NBasis= 30 RedAO= T EigKep= 1.54D-01 NBF= 8 2 2 2 1 5 5 5 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 2 2 2 1 5 5 5 Leave Link 302 at Wed Mar 27 12:55:24 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 27 12:55:24 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= -74.6180132495559 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) Virtual (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A2U) (T2U) (T2U) (T2U) (EG) (EG) (T2G) (T2G) (T2G) (A1G) Leave Link 401 at Wed Mar 27 12:55:24 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=2086352. IVT= 23185 IEndB= 23185 NGot= 33554432 MDV= 33498006 LenX= 33498006 LenY= 33496340 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= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. E= -74.7907976193837 DIIS: error= 8.19D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -74.7907976193837 IErMin= 1 ErrMin= 8.19D-02 ErrMax= 8.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.72D-02 BMatP= 7.72D-02 IDIUse=3 WtCom= 1.81D-01 WtEn= 8.19D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.933 Goal= None Shift= 0.000 GapD= 0.933 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=4.11D-03 MaxDP=5.96D-02 OVMax= 6.58D-02 Cycle 2 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -74.8044323186493 Delta-E= -0.013634699266 Rises=F Damp=F DIIS: error= 1.36D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -74.8044323186493 IErMin= 2 ErrMin= 1.36D-02 ErrMax= 1.36D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-03 BMatP= 7.72D-02 IDIUse=3 WtCom= 8.64D-01 WtEn= 1.36D-01 Coeff-Com: 0.265D-01 0.974D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.228D-01 0.977D+00 Gap= 0.902 Goal= None Shift= 0.000 RMSDP=1.12D-03 MaxDP=1.45D-02 DE=-1.36D-02 OVMax= 2.07D-02 Cycle 3 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -74.8053815151151 Delta-E= -0.000949196466 Rises=F Damp=F DIIS: error= 6.12D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -74.8053815151151 IErMin= 3 ErrMin= 6.12D-03 ErrMax= 6.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-04 BMatP= 2.19D-03 IDIUse=3 WtCom= 9.39D-01 WtEn= 6.12D-02 Coeff-Com: -0.195D-01 0.313D+00 0.706D+00 Coeff-En: 0.000D+00 0.127D+00 0.873D+00 Coeff: -0.183D-01 0.302D+00 0.716D+00 Gap= 0.911 Goal= None Shift= 0.000 RMSDP=3.89D-04 MaxDP=5.32D-03 DE=-9.49D-04 OVMax= 7.59D-03 Cycle 4 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -74.8056427000114 Delta-E= -0.000261184896 Rises=F Damp=F DIIS: error= 4.62D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -74.8056427000114 IErMin= 4 ErrMin= 4.62D-04 ErrMax= 4.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-06 BMatP= 5.10D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.62D-03 Coeff-Com: 0.466D-02-0.816D-01-0.179D+00 0.126D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.464D-02-0.812D-01-0.178D+00 0.125D+01 Gap= 0.911 Goal= None Shift= 0.000 RMSDP=3.27D-05 MaxDP=4.79D-04 DE=-2.61D-04 OVMax= 6.61D-04 Cycle 5 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -74.8056443719810 Delta-E= -0.000001671970 Rises=F Damp=F DIIS: error= 6.24D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -74.8056443719810 IErMin= 5 ErrMin= 6.24D-05 ErrMax= 6.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-08 BMatP= 1.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.280D-04 0.104D-02 0.831D-03-0.157D+00 0.116D+01 Coeff: 0.280D-04 0.104D-02 0.831D-03-0.157D+00 0.116D+01 Gap= 0.911 Goal= None Shift= 0.000 RMSDP=6.14D-06 MaxDP=1.02D-04 DE=-1.67D-06 OVMax= 1.26D-04 Cycle 6 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -74.8056444135139 Delta-E= -0.000000041533 Rises=F Damp=F DIIS: error= 6.83D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -74.8056444135139 IErMin= 6 ErrMin= 6.83D-06 ErrMax= 6.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-10 BMatP= 2.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-04 0.503D-03 0.323D-03 0.118D-01-0.182D+00 0.117D+01 Coeff: -0.201D-04 0.503D-03 0.323D-03 0.118D-01-0.182D+00 0.117D+01 Gap= 0.911 Goal= None Shift= 0.000 RMSDP=6.63D-07 MaxDP=7.75D-06 DE=-4.15D-08 OVMax= 1.16D-05 Cycle 7 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -74.8056444139157 Delta-E= -0.000000000402 Rises=F Damp=F DIIS: error= 2.89D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -74.8056444139157 IErMin= 7 ErrMin= 2.89D-07 ErrMax= 2.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-13 BMatP= 5.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.665D-05-0.139D-03-0.161D-03-0.376D-03 0.217D-01-0.174D+00 Coeff-Com: 0.115D+01 Coeff: 0.665D-05-0.139D-03-0.161D-03-0.376D-03 0.217D-01-0.174D+00 Coeff: 0.115D+01 Gap= 0.911 Goal= None Shift= 0.000 RMSDP=2.03D-08 MaxDP=3.32D-07 DE=-4.02D-10 OVMax= 3.01D-07 Cycle 8 Pass 1 IDiag 1: Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. E= -74.8056444139162 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.46D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -74.8056444139162 IErMin= 8 ErrMin= 1.46D-08 ErrMax= 1.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-15 BMatP= 7.59D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.371D-06 0.833D-05 0.916D-05-0.381D-05-0.976D-03 0.966D-02 Coeff-Com: -0.122D+00 0.111D+01 Coeff: -0.371D-06 0.833D-05 0.916D-05-0.381D-05-0.976D-03 0.966D-02 Coeff: -0.122D+00 0.111D+01 Gap= 0.911 Goal= None Shift= 0.000 RMSDP=1.78D-09 MaxDP=2.80D-08 DE=-4.97D-13 OVMax= 2.26D-08 Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(ROHF) = -74.8056444139 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0000 = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 = 0.000000000000E+00 KE= 7.480863908755D+01 PE=-1.780746009909D+02 EE= 2.846031748941D+01 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 Leave Link 502 at Wed Mar 27 12:55:25 2019, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. GenMOA: NOpAll= 48 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 30 NBasis= 30 NAE= 5 NBE= 3 NFC= 0 NFV= 0 NROrb= 30 NOA= 5 NOB= 3 NVA= 25 NVB= 27 Singles contribution to E2= -0.4315179113D-02 Leave Link 801 at Wed Mar 27 12:55:25 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= 2 MOrb= 5 LenV= 33319800 LASXX= 7475 LTotXX= 7475 LenRXX= 7475 LTotAB= 8854 MaxLAS= 94500 LenRXY= 94500 NonZer= 107100 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 822871 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 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. ModeAB= 2 MOrb= 3 LenV= 33319800 LASXX= 4774 LTotXX= 4774 LenRXX= 56700 LTotAB= 3848 MaxLAS= 56700 LenRXY= 3848 NonZer= 64260 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 781444 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 3. (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 = 0.6065680366D-02 E2= -0.3310971245D-01 alpha-beta T2 = 0.2162622397D-01 E2= -0.1180948791D+00 beta-beta T2 = 0.9717886846D-03 E2= -0.5155680349D-02 ANorm= 0.1014966640D+01 E2 = -0.1606754510D+00 EUMP2 = -0.74966319864888D+02 (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 E(PUHF)= -0.74805644414D+02 E(PMP2)= -0.74966319865D+02 Leave Link 804 at Wed Mar 27 12:55:26 2019, MaxMem= 33554432 cpu: 0.6 (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=2054083. 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= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 15 NAA= 10 NBB= 3. DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 15 NAA= 10 NBB= 3. MP4(R+Q)= 0.16693653D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.1545354D-02 conv= 1.00D-05. RLE energy= -0.1585673026 E3= -0.14572896D-01 EROMP3= -0.74980892761D+02 E4(SDQ)= -0.85318291D-03 ROMP4(SDQ)= -0.74981745944D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.15853771 E(Corr)= -74.964182126 NORM(A)= 0.10144415D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 15 NAA= 10 NBB= 3. Norm of the A-vectors is 8.4053318D-02 conv= 1.00D-05. RLE energy= -0.1605448848 DE(Corr)= -0.17287434 E(CORR)= -74.978518757 Delta=-1.43D-02 NORM(A)= 0.10148957D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 15 NAA= 10 NBB= 3. Norm of the A-vectors is 7.5390651D-02 conv= 1.00D-05. RLE energy= -0.1695403670 DE(Corr)= -0.17321350 E(CORR)= -74.978857913 Delta=-3.39D-04 NORM(A)= 0.10173018D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 15 NAA= 10 NBB= 3. Norm of the A-vectors is 3.3412141D-02 conv= 1.00D-05. RLE energy= -0.1767961986 DE(Corr)= -0.17489986 E(CORR)= -74.980544277 Delta=-1.69D-03 NORM(A)= 0.10196368D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 15 NAA= 10 NBB= 3. Norm of the A-vectors is 3.5333249D-03 conv= 1.00D-05. RLE energy= -0.1776755027 DE(Corr)= -0.17631841 E(CORR)= -74.981962822 Delta=-1.42D-03 NORM(A)= 0.10199510D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 15 NAA= 10 NBB= 3. Norm of the A-vectors is 6.8938599D-03 conv= 1.00D-05. RLE energy= -0.1762168082 DE(Corr)= -0.17649244 E(CORR)= -74.982136855 Delta=-1.74D-04 NORM(A)= 0.10194653D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 15 NAA= 10 NBB= 3. Norm of the A-vectors is 1.0606297D-04 conv= 1.00D-05. RLE energy= -0.1762230071 DE(Corr)= -0.17622000 E(CORR)= -74.981864418 Delta= 2.72D-04 NORM(A)= 0.10194676D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 15 NAA= 10 NBB= 3. Norm of the A-vectors is 2.1186519D-05 conv= 1.00D-05. RLE energy= -0.1762210065 DE(Corr)= -0.17622139 E(CORR)= -74.981865806 Delta=-1.39D-06 NORM(A)= 0.10194668D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 15 NAA= 10 NBB= 3. Norm of the A-vectors is 5.0961153D-06 conv= 1.00D-05. RLE energy= -0.1762209953 DE(Corr)= -0.17622101 E(CORR)= -74.981865425 Delta= 3.81D-07 NORM(A)= 0.10194667D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 15 NAA= 10 NBB= 3. Norm of the A-vectors is 1.3226833D-06 conv= 1.00D-05. RLE energy= -0.1762209846 DE(Corr)= -0.17622099 E(CORR)= -74.981865400 Delta= 2.51D-08 NORM(A)= 0.10194667D+01 CI/CC converged in 10 iterations to DelEn= 2.51D-08 Conv= 1.00D-07 ErrA1= 1.32D-06 Conv= 1.00D-05 Largest amplitude= 4.79D-02 Time for triples= 14.56 seconds. T4(CCSD)= -0.30803551D-02 T5(CCSD)= 0.10094076D-04 CCSD(T)= -0.74984935661D+02 Discarding MO integrals. Leave Link 913 at Wed Mar 27 12:56:01 2019, MaxMem= 33554432 cpu: 18.0 (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 (A1G) (A1G) (?A) (?A) (?A) Virtual (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G) (?B) (?B) (?B) (?B) (?B) (?B) (A2U) (?B) (?B) (?B) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G) Unable to determine electronic state: an orbital has unidentified symmetry. 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0.00000 1.00778 -0.01283 18 8D-2 0.00000 0.00000 1.16379 0.00000 0.00000 19 9D 0 -0.50495 0.00000 0.00000 0.29165 -0.00492 20 9D+1 0.00000 -0.58325 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 -0.29154 0.00000 0.00000 -0.50515 0.00852 23 9D-2 0.00000 0.00000 -0.58325 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 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 Alpha Density Matrix: 1 2 3 4 5 1 1 O 1S 1.00467 2 2S -0.13259 0.31617 3 3S 0.00594 0.09015 0.02772 4 4S -0.08199 0.21292 0.06105 0.14345 5 5PX 0.00000 0.00000 0.00000 0.00000 0.14418 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.18058 9 6PY 0.00000 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0.00000 0.00000 0.00000 -0.00002 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 -0.00001 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 10F-1 0.00000 27 10F+2 0.00000 0.00003 28 10F-2 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00001 30 10F-3 -0.00001 0.00000 0.00000 0.00000 0.00005 Beta Density Matrix: 1 2 3 4 5 1 1 O 1S 1.00467 2 2S -0.13259 0.31617 3 3S 0.00594 0.09015 0.02772 4 4S -0.08199 0.21292 0.06105 0.14345 5 5PX 0.00000 0.00000 0.00000 0.00000 0.14418 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.18058 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.13790 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 -0.00004 -0.00010 -0.00003 -0.00007 0.00000 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 0.00008 0.00018 0.00006 0.00012 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00021 -0.00077 -0.00022 -0.00052 0.00000 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 -0.00037 0.00133 0.00039 0.00090 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 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00096 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 -0.00123 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 5PY 0.00000 7 5PZ 0.00000 0.00000 8 6PX 0.00000 0.00000 0.22616 9 6PY 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.17271 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 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0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 25 10F+1 0.00091 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 -0.00118 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 8D-1 0.00000 17 8D+2 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 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 21 22 23 24 25 21 9D-1 0.00000 22 9D+2 0.00000 0.00001 23 9D-2 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 10F-1 0.00000 27 10F+2 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00001 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 2.00934 2 2S -0.02721 0.63233 3 3S 0.00629 0.13604 0.05545 4 4S -0.02424 0.35320 0.06390 0.28690 5 5PX 0.00000 0.00000 0.00000 0.00000 0.28837 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.21676 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.05631 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 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 6 7 8 9 10 6 5PY 0.15559 7 5PZ 0.00000 0.15559 8 6PX 0.00000 0.00000 0.45231 9 6PY 0.11981 0.00000 0.00000 0.25612 10 6PZ 0.00000 0.11981 0.00000 0.00000 0.25612 11 7PX 0.00000 0.00000 0.22467 0.00000 0.00000 12 7PY 0.02488 0.00000 0.00000 0.10170 0.00000 13 7PZ 0.00000 0.02488 0.00000 0.00000 0.10170 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 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 11 12 13 14 15 11 7PX 0.26380 12 7PY 0.00000 0.09545 13 7PZ 0.00000 0.00000 0.09545 14 8D 0 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 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 16 17 18 19 20 16 8D-1 0.00000 17 8D+2 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 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 21 22 23 24 25 21 9D-1 0.00000 22 9D+2 0.00000 0.00001 23 9D-2 0.00000 0.00000 0.00000 24 10F 0 0.00000 0.00000 0.00000 0.00002 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00001 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 26 27 28 29 30 26 10F-1 0.00000 27 10F+2 0.00000 0.00003 28 10F-2 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00002 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00005 Gross orbital populations: Total Alpha Beta Spin 1 1 O 1S 1.96418 0.98209 0.98209 0.00000 2 2S 1.09437 0.54718 0.54718 0.00000 3 3S 0.26168 0.13084 0.13084 0.00000 4 4S 0.67975 0.33988 0.33988 0.00000 5 5PX 0.56144 0.28072 0.28072 0.00000 6 5PY 0.30029 0.30029 0.00000 0.30029 7 5PZ 0.30029 0.30029 0.00000 0.30029 8 6PX 0.89374 0.44687 0.44687 0.00000 9 6PY 0.47763 0.47763 0.00000 0.47763 10 6PZ 0.47763 0.47763 0.00000 0.47763 11 7PX 0.54479 0.27239 0.27239 0.00000 12 7PY 0.22203 0.22203 0.00000 0.22203 13 7PZ 0.22203 0.22203 0.00000 0.22203 14 8D 0 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00001 0.00001 0.00001 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00002 0.00002 0.00000 0.00002 25 10F+1 0.00001 0.00001 0.00001 0.00000 26 10F-1 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00003 0.00003 0.00000 0.00003 28 10F-2 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00002 0.00001 0.00001 0.00000 30 10F-3 0.00005 0.00005 0.00000 0.00005 Condensed to atoms (all electrons): 1 1 O 8.000000 Atomic-Atomic Spin Densities. 1 1 O 2.000000 Mulliken charges and spin densities: 1 2 1 O 0.000000 2.000000 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 2.000000 Electronic spatial extent (au): = 11.0784 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= -5.7659 YY= -4.5675 ZZ= -4.5675 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7989 YY= 0.3995 ZZ= 0.3995 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= -4.4322 YYYY= -2.9305 ZZZZ= -2.9305 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.2271 XXZZ= -1.2271 YYZZ= -0.9768 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-1.780746009743D+02 KE= 7.480863908755D+01 Symmetry AG KE= 6.464163452236D+01 Symmetry B1G KE= 2.484590412403D-37 Symmetry B2G KE= 2.484590412404D-37 Symmetry B3G KE= 4.056750647209D-54 Symmetry AU KE= 3.091703283850D-36 Symmetry B1U KE= 2.623872960541D+00 Symmetry B2U KE= 2.623872960541D+00 Symmetry B3U KE= 4.919258644113D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -20.703086 29.222454 2 (A1G)--O -1.402160 3.098364 3 O -0.698996 2.459629 4 O -0.698996 2.623873 5 O -0.604148 2.623873 6 V 0.698830 1.679389 7 V 0.698830 1.679389 8 V 0.744340 1.834686 9 (T2G)--V 0.887804 2.564825 10 (T2G)--V 1.612055 2.239822 11 (T2G)--V 1.612055 2.239822 12 (T2G)--V 1.658290 2.240062 13 (T2G)--V 1.658290 2.240062 14 (T2G)--V 1.671944 2.240310 15 V 3.937978 9.369778 16 V 3.937978 9.369778 17 V 4.014144 9.378432 18 V 5.410494 6.426000 19 V 5.410494 6.426000 20 V 5.457613 6.426000 21 (A2U)--V 5.457613 6.426000 22 V 5.485705 6.425642 23 V 5.485705 6.425642 24 V 5.494930 6.425934 25 (T2G)--V 6.517861 9.285026 26 (T2G)--V 6.517861 9.285026 27 (T2G)--V 6.586622 9.284786 28 (T2G)--V 6.586622 9.284786 29 (T2G)--V 6.608333 9.286443 30 (T2G)--V 7.486490 24.509688 Total kinetic energy from orbitals= 8.005638500864D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 O(17) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -4.051108 2.025554 2.025554 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 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 -4.0511 293.135 104.598 97.779 1.0000 0.0000 0.0000 1 O(17) Bbb 2.0256 -146.568 -52.299 -48.890 0.0000 0.0000 1.0000 Bcc 2.0256 -146.568 -52.299 -48.890 0.0000 1.0000 0.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 27 12:56:01 2019, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVTZ\O1(3)\LOOS\27-Mar-2019\ 0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\\ 0,3\O\\Version=ES64L-G09RevD.01\HF=-74.8056444\MP2=-74.9663199\MP3=-74 .9808928\PUHF=-74.8056444\PMP2-0=-74.9663199\MP4SDQ=-74.9817459\CCSD=- 74.9818654\CCSD(T)=-74.9849357\RMSD=1.777e-09\PG=OH [O(O1)]\\@ NATURE GIVES TO EVERY TIME AND SEASON SOME BEAUTY OF ITS OWN. --DICKENS Job cpu time: 0 days 0 hours 0 minutes 20.6 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 12:56:01 2019.