Entering Gaussian System, Link 0=g09 Input=P.inp Output=P.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41714/Gau-1769.inp" -scrdir="/mnt/beegfs/tmpdir/41714/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1770. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 27-Mar-2019 ****************************************** ------------------------------------- #p ROCCSD(T) cc-pVTZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Wed Mar 27 11:23:41 2019, MaxMem= 0 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 4 P 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= 31 AtmWgt= 30.9737634 NucSpn= 1 AtZEff= 0.0000000 NQMom= 0.0000000 NMagM= 1.1316000 AtZNuc= 15.0000000 Leave Link 101 at Wed Mar 27 11:23:41 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 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry P(4) Framework group OH[O(P)] 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 15 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Leave Link 202 at Wed Mar 27 11:23:41 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: 12 primitive shells out of 60 were deleted. AO basis set (Overlap normalization): Atom P1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000 0.3124000000D+06 0.5764091004D-04 0.4680000000D+05 0.4478410293D-03 0.1065000000D+05 0.2346978532D-02 0.3018000000D+04 0.9772573146D-02 0.9868000000D+03 0.3411096726D-01 0.3574000000D+03 0.1000955474D+00 0.1396000000D+03 0.2340950740D+00 0.5763000000D+02 0.3818858240D+00 0.2460000000D+02 0.3174111914D+00 0.1012000000D+02 0.7089576183D-01 0.1805000000D+01 0.4038263680D-02 Atom P1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000 0.3018000000D+04 -0.1081317431D-04 0.9868000000D+03 -0.2023738393D-03 0.3574000000D+03 -0.1662574110D-02 0.1396000000D+03 -0.1076395590D-01 0.5763000000D+02 -0.4608972279D-01 0.2460000000D+02 -0.1034635888D+00 0.1012000000D+02 0.5591776592D-01 0.4283000000D+01 0.5310306353D+00 0.1805000000D+01 0.5202543715D+00 Atom P1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000 0.3018000000D+04 -0.1892550663D-05 0.9868000000D+03 0.5428187278D-05 0.1396000000D+03 0.2660144015D-03 0.5763000000D+02 0.9877977341D-03 0.2460000000D+02 0.4720659090D-02 0.1012000000D+02 -0.3298171869D-02 0.4283000000D+01 -0.7260629942D-01 0.1805000000D+01 -0.3366220404D+00 0.2782000000D+00 0.1153296401D+01 Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000 0.6158000000D+00 0.1000000000D+01 Atom P1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000 0.1055000000D+00 0.1000000000D+01 Atom P1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000 0.5049000000D+03 0.2432259834D-02 0.1194000000D+03 0.1929407536D-01 0.3796000000D+02 0.8841910987D-01 0.1395000000D+02 0.2545303458D+00 0.5457000000D+01 0.4398877607D+00 0.2177000000D+01 0.3832874854D+00 Atom P1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000 0.1194000000D+03 -0.9580976701D-04 0.3796000000D+02 -0.7898985479D-03 0.1395000000D+02 -0.6425118319D-02 0.5457000000D+01 -0.1491216401D-01 0.2177000000D+01 -0.3173538774D-01 0.2877000000D+00 0.1011555363D+01 Atom P1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000 0.8010000000D+00 0.1000000000D+01 Atom P1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000 0.9714000000D-01 0.1000000000D+01 Atom P1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000 0.2160000000D+00 0.1000000000D+01 Atom P1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000 0.6520000000D+00 0.1000000000D+01 Atom P1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.000000000000 0.4520000000D+00 0.1000000000D+01 There are 11 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 7 symmetry adapted cartesian basis functions of B1U symmetry. There are 7 symmetry adapted cartesian basis functions of B2U symmetry. There are 7 symmetry adapted cartesian basis functions of B3U symmetry. There are 9 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 6 symmetry adapted basis functions of B1U symmetry. There are 6 symmetry adapted basis functions of B2U symmetry. There are 6 symmetry adapted basis functions of B3U symmetry. 34 basis functions, 95 primitive gaussians, 39 cartesian basis functions 9 alpha electrons 6 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 11:23:41 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= 34 RedAO= T EigKep= 7.94D-02 NBF= 9 2 2 2 1 6 6 6 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 1 6 6 6 Leave Link 302 at Wed Mar 27 11:23:42 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 11:23:42 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 9.71D-02 ExpMax= 3.12D+05 ExpMxC= 9.87D+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= -340.226120621549 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) Virtual (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (EG) (EG) (T2G) (T2G) (T2G) (?A) (?A) (?A) (A2U) (?A) (?A) (?A) (T1U) (T1U) (T1U) (A1G) The electronic state of the initial guess is 4-A1G. Leave Link 401 at Wed Mar 27 11:23:42 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=2179121. IVT= 24221 IEndB= 24221 NGot= 33554432 MDV= 33477488 LenX= 33477488 LenY= 33475526 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= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -340.697011537773 DIIS: error= 7.70D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -340.697011537773 IErMin= 1 ErrMin= 7.70D-02 ErrMax= 7.70D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.76D-02 BMatP= 7.76D-02 IDIUse=3 WtCom= 2.30D-01 WtEn= 7.70D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.492 Goal= None Shift= 0.000 GapD= 0.492 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=5.95D-03 MaxDP=9.66D-02 OVMax= 5.30D-02 Cycle 2 Pass 1 IDiag 1: E= -340.715390748952 Delta-E= -0.018379211179 Rises=F Damp=F DIIS: error= 5.60D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -340.715390748952 IErMin= 2 ErrMin= 5.60D-03 ErrMax= 5.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-03 BMatP= 7.76D-02 IDIUse=3 WtCom= 9.44D-01 WtEn= 5.60D-02 Coeff-Com: 0.445D-01 0.956D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.420D-01 0.958D+00 Gap= 0.493 Goal= None Shift= 0.000 RMSDP=1.00D-03 MaxDP=1.23D-02 DE=-1.84D-02 OVMax= 1.25D-02 Cycle 3 Pass 1 IDiag 1: E= -340.715948178285 Delta-E= -0.000557429333 Rises=F Damp=F DIIS: error= 1.51D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -340.715948178285 IErMin= 3 ErrMin= 1.51D-03 ErrMax= 1.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-05 BMatP= 1.03D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.51D-02 Coeff-Com: -0.881D-02 0.137D+00 0.872D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.868D-02 0.135D+00 0.873D+00 Gap= 0.494 Goal= None Shift= 0.000 RMSDP=2.69D-04 MaxDP=4.68D-03 DE=-5.57D-04 OVMax= 3.93D-03 Cycle 4 Pass 1 IDiag 1: E= -340.715983428343 Delta-E= -0.000035250059 Rises=F Damp=F DIIS: error= 1.52D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -340.715983428343 IErMin= 4 ErrMin= 1.52D-04 ErrMax= 1.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-07 BMatP= 4.78D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03 Coeff-Com: -0.205D-03-0.110D-01 0.131D-01 0.998D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.205D-03-0.110D-01 0.131D-01 0.998D+00 Gap= 0.494 Goal= None Shift= 0.000 RMSDP=2.67D-05 MaxDP=3.87D-04 DE=-3.53D-05 OVMax= 3.08D-04 Cycle 5 Pass 1 IDiag 1: E= -340.715983788869 Delta-E= -0.000000360526 Rises=F Damp=F DIIS: error= 1.37D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -340.715983788869 IErMin= 5 ErrMin= 1.37D-05 ErrMax= 1.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-09 BMatP= 2.97D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.238D-03-0.391D-03-0.190D-01-0.885D-01 0.111D+01 Coeff: 0.238D-03-0.391D-03-0.190D-01-0.885D-01 0.111D+01 Gap= 0.494 Goal= None Shift= 0.000 RMSDP=4.43D-06 MaxDP=6.04D-05 DE=-3.61D-07 OVMax= 5.45D-05 Cycle 6 Pass 1 IDiag 1: E= -340.715983797144 Delta-E= -0.000000008275 Rises=F Damp=F DIIS: error= 1.49D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -340.715983797144 IErMin= 6 ErrMin= 1.49D-06 ErrMax= 1.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-11 BMatP= 5.66D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.939D-05 0.162D-03 0.810D-03-0.102D-01-0.503D-01 0.106D+01 Coeff: -0.939D-05 0.162D-03 0.810D-03-0.102D-01-0.503D-01 0.106D+01 Gap= 0.494 Goal= None Shift= 0.000 RMSDP=3.93D-07 MaxDP=8.57D-06 DE=-8.27D-09 OVMax= 5.00D-06 Cycle 7 Pass 1 IDiag 1: E= -340.715983797193 Delta-E= -0.000000000050 Rises=F Damp=F DIIS: error= 3.08D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -340.715983797193 IErMin= 7 ErrMin= 3.08D-08 ErrMax= 3.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-14 BMatP= 2.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.577D-06-0.109D-04-0.544D-04 0.828D-03 0.233D-02-0.834D-01 Coeff-Com: 0.108D+01 Coeff: 0.577D-06-0.109D-04-0.544D-04 0.828D-03 0.233D-02-0.834D-01 Coeff: 0.108D+01 Gap= 0.494 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=3.05D-07 DE=-4.96D-11 OVMax= 1.08D-07 Cycle 8 Pass 1 IDiag 1: E= -340.715983797193 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.07D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -340.715983797193 IErMin= 8 ErrMin= 1.07D-09 ErrMax= 1.07D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-17 BMatP= 2.12D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.466D-07 0.810D-06 0.429D-05-0.621D-04-0.207D-03 0.665D-02 Coeff-Com: -0.964D-01 0.109D+01 Coeff: -0.466D-07 0.810D-06 0.429D-05-0.621D-04-0.207D-03 0.665D-02 Coeff: -0.964D-01 0.109D+01 Gap= 0.494 Goal= None Shift= 0.000 RMSDP=2.89D-10 MaxDP=6.65D-09 DE= 3.98D-13 OVMax= 1.97D-09 SCF Done: E(ROHF) = -340.715983797 A.U. after 8 cycles NFock= 8 Conv=0.29D-09 -V/T= 2.0000 = 0.0000 = 0.0000 = 1.5000 = 3.7500 S= 1.5000 = 0.000000000000E+00 KE= 3.407160905624D+02 PE=-8.122264019324D+02 EE= 1.307943275727D+02 Annihilation of the first spin contaminant: S**2 before annihilation 3.7500, after 3.7500 Leave Link 502 at Wed Mar 27 11:23:43 2019, MaxMem= 33554432 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 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 = 1.5000 = 3.7500 S= 1.5000 ExpMin= 9.71D-02 ExpMax= 3.12D+05 ExpMxC= 9.87D+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 5.10D-04 Largest core mixing into a valence orbital is 1.90D-04 Largest valence mixing into a core orbital is 5.96D-04 Largest core mixing into a valence orbital is 2.76D-04 Range of M.O.s used for correlation: 6 34 NBasis= 34 NAE= 9 NBE= 6 NFC= 5 NFV= 0 NROrb= 29 NOA= 4 NOB= 1 NVA= 25 NVB= 28 Singles contribution to E2= -0.2068194961D-03 Leave Link 801 at Wed Mar 27 11:23:43 2019, MaxMem= 33554432 cpu: 0.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 4 LenV= 33296831 LASXX= 5449 LTotXX= 5449 LenRXX= 5449 LTotAB= 6378 MaxLAS= 90480 LenRXY= 90480 NonZer= 100572 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 816825 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 4. (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= 1 LenV= 33296831 LASXX= 1504 LTotXX= 1504 LenRXX= 22620 LTotAB= 1303 MaxLAS= 22620 LenRXY= 1303 NonZer= 25143 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 744819 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 1. (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 = 0.1161009471D-01 E2= -0.2271968530D-01 alpha-beta T2 = 0.3145846854D-01 E2= -0.6059811620D-01 beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 ANorm= 0.1021350541D+01 E2 = -0.8352462099D-01 EUMP2 = -0.34079950841819D+03 (S**2,0)= 0.37500D+01 (S**2,1)= 0.37500D+01 E(PUHF)= -0.34071598380D+03 E(PMP2)= -0.34079950842D+03 Leave Link 804 at Wed Mar 27 11:23:44 2019, MaxMem= 33554432 cpu: 0.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 5 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=2123824. 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= 595 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= 14 NAB= 4 NAA= 6 NBB= 0. DD1Dir will call FoFMem 1 times, MxPair= 14 NAB= 4 NAA= 6 NBB= 0. MP4(R+Q)= 0.19390553D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.0692497D-02 conv= 1.00D-05. RLE energy= -0.0808413173 E3= -0.16621009D-01 EROMP3= -0.34081612943D+03 E4(SDQ)= -0.16777579D-02 ROMP4(SDQ)= -0.34081780718D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.80752210E-01 E(Corr)= -340.79673601 NORM(A)= 0.10198519D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 14 NAB= 4 NAA= 6 NBB= 0. Norm of the A-vectors is 1.2920435D-01 conv= 1.00D-05. RLE energy= -0.0837972993 DE(Corr)= -0.96955149E-01 E(CORR)= -340.81293895 Delta=-1.62D-02 NORM(A)= 0.10214505D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 14 NAB= 4 NAA= 6 NBB= 0. Norm of the A-vectors is 1.1078323D-01 conv= 1.00D-05. RLE energy= -0.0956689956 DE(Corr)= -0.97538535E-01 E(CORR)= -340.81352233 Delta=-5.83D-04 NORM(A)= 0.10289380D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 14 NAB= 4 NAA= 6 NBB= 0. Norm of the A-vectors is 3.5027476D-02 conv= 1.00D-05. RLE energy= -0.0979330703 DE(Corr)= -0.10005020 E(CORR)= -340.81603400 Delta=-2.51D-03 NORM(A)= 0.10305833D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 14 NAB= 4 NAA= 6 NBB= 0. Norm of the A-vectors is 2.0808753D-02 conv= 1.00D-05. RLE energy= -0.1014105598 DE(Corr)= -0.10053076 E(CORR)= -340.81651456 Delta=-4.81D-04 NORM(A)= 0.10331539D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 14 NAB= 4 NAA= 6 NBB= 0. Norm of the A-vectors is 1.4457537D-03 conv= 1.00D-05. RLE energy= -0.1011748397 DE(Corr)= -0.10123066 E(CORR)= -340.81721446 Delta=-7.00D-04 NORM(A)= 0.10329727D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 14 NAB= 4 NAA= 6 NBB= 0. Norm of the A-vectors is 7.2587250D-05 conv= 1.00D-05. RLE energy= -0.1011858798 DE(Corr)= -0.10118295 E(CORR)= -340.81716675 Delta= 4.77D-05 NORM(A)= 0.10329815D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 14 NAB= 4 NAA= 6 NBB= 0. Norm of the A-vectors is 1.0298757D-05 conv= 1.00D-05. RLE energy= -0.1011850250 DE(Corr)= -0.10118530 E(CORR)= -340.81716910 Delta=-2.35D-06 NORM(A)= 0.10329808D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 14 NAB= 4 NAA= 6 NBB= 0. Norm of the A-vectors is 1.9435059D-06 conv= 1.00D-05. RLE energy= -0.1011851563 DE(Corr)= -0.10118513 E(CORR)= -340.81716893 Delta= 1.72D-07 NORM(A)= 0.10329809D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 14 NAB= 4 NAA= 6 NBB= 0. Norm of the A-vectors is 3.7315297D-07 conv= 1.00D-05. RLE energy= -0.1011851548 DE(Corr)= -0.10118516 E(CORR)= -340.81716895 Delta=-2.49D-08 NORM(A)= 0.10329809D+01 CI/CC converged in 10 iterations to DelEn=-2.49D-08 Conv= 1.00D-07 ErrA1= 3.73D-07 Conv= 1.00D-05 Largest amplitude= 6.09D-02 Time for triples= 4.48 seconds. T4(CCSD)= -0.37883880D-02 T5(CCSD)= 0.51655693D-05 CCSD(T)= -0.34082095217D+03 Discarding MO integrals. Leave Link 913 at Wed Mar 27 11:24:00 2019, MaxMem= 33554432 cpu: 7.7 (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) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) Virtual (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (EG) (EG) (T2G) (T2G) (T2G) (A2U) (?A) (?A) (?A) (?A) (?A) (?A) (T1U) (T1U) (T1U) (A1G) The electronic state is 4-A1G. Alpha occ. eigenvalues -- -79.97829 -7.52081 -5.41872 -5.41872 -5.41872 Alpha occ. eigenvalues -- -0.83465 -0.39116 -0.39116 -0.39116 Alpha virt. eigenvalues -- 0.37002 0.38679 0.38679 0.38679 0.39770 Alpha virt. eigenvalues -- 0.39770 0.39770 0.39770 0.39770 1.48821 Alpha virt. eigenvalues -- 1.48821 1.48821 1.48821 1.48821 1.54623 Alpha virt. eigenvalues -- 1.54623 1.54623 1.54623 1.54623 1.54623 Alpha virt. eigenvalues -- 1.54623 2.18863 2.18863 2.18863 2.92094 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -79.97829 -7.52081 -5.41872 -5.41872 -5.41872 1 1 P 1S 1.00104 -0.27256 0.00000 0.00000 0.00000 2 2S -0.00340 0.99487 0.00000 0.00000 0.00000 3 3S 0.00038 -0.00831 0.00000 0.00000 0.00000 4 4S -0.00083 0.06052 0.00000 0.00000 0.00000 5 5S -0.00011 0.00191 0.00000 0.00000 0.00000 6 6PX 0.00000 0.00000 0.00000 0.96095 0.00000 7 6PY 0.00000 0.00000 0.96095 0.00000 0.00000 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.96095 9 7PX 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0.00000 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A1G)--O (T1U)--O (T1U)--O (T1U)--O (A1G)--V Eigenvalues -- -0.83465 -0.39116 -0.39116 -0.39116 0.37002 1 1 P 1S 0.07480 0.00000 0.00000 0.00000 -0.08470 2 2S -0.28647 0.00000 0.00000 0.00000 -0.16477 3 3S 0.60774 0.00000 0.00000 0.00000 -1.80676 4 4S 0.07417 0.00000 0.00000 0.00000 -0.04333 5 5S 0.40474 0.00000 0.00000 0.00000 1.95655 6 6PX 0.00000 0.00000 0.00000 -0.22828 0.00000 7 6PY 0.00000 -0.22828 0.00000 0.00000 0.00000 8 6PZ 0.00000 0.00000 -0.22828 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.57039 0.00000 10 7PY 0.00000 0.57039 0.00000 0.00000 0.00000 11 7PZ 0.00000 0.00000 0.57039 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.15348 0.00000 13 8PY 0.00000 0.15348 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.00000 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12 13 14 15 (T1U)--V (T1U)--V (T1U)--V (EG)--V (EG)--V Eigenvalues -- 0.38679 0.38679 0.38679 0.39770 0.39770 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 6 6PX 0.13913 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.13913 0.00000 0.00000 8 6PZ 0.00000 0.13913 0.00000 0.00000 0.00000 9 7PX -1.23207 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 -1.23207 0.00000 0.00000 11 7PZ 0.00000 -1.23207 0.00000 0.00000 0.00000 12 8PX -0.00935 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 -0.00935 0.00000 0.00000 14 8PZ 0.00000 -0.00935 0.00000 0.00000 0.00000 15 9PX 1.36673 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 1.36673 0.00000 0.00000 17 9PZ 0.00000 1.36673 0.00000 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.84126 -0.40779 19 10D+1 0.00000 0.00000 0.00000 0.00000 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0.10270 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.91848 -0.84371 27 11D-2 0.00000 0.00000 0.10270 0.00000 0.00000 28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (T2G)--V (T2G)--V (T2G)--V (A2U)--V V Eigenvalues -- 1.48821 1.48821 1.48821 1.54623 1.54623 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 -0.83186 0.00000 0.00000 0.00000 20 10D-1 -0.83186 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 -0.83186 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 1.24718 0.00000 0.00000 0.00000 25 11D-1 1.24718 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 1.24718 0.00000 0.00000 28 12F 0 0.00000 0.00000 0.00000 0.00000 0.99758 29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12F+2 0.00000 0.00000 0.00000 0.00000 -0.06959 32 12F-2 0.00000 0.00000 0.00000 1.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 1.54623 1.54623 1.54623 1.54623 1.54623 1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12F 0 0.00000 0.00000 0.00000 0.06959 0.00000 29 12F+1 0.00000 0.47524 0.87986 0.00000 0.00000 30 12F-1 0.99995 0.00000 0.00000 0.00000 -0.00954 31 12F+2 0.00000 0.00000 0.00000 0.99758 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.87986 -0.47524 0.00000 0.00000 34 12F-3 0.00954 0.00000 0.00000 0.00000 0.99995 31 32 33 34 (T1U)--V (T1U)--V (T1U)--V (A1G)--V Eigenvalues -- 2.18863 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0.00000 0.00000 0.00000 0.00000 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 12F+2 0.00000 32 12F-2 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 P 1S 1.99998 0.99999 0.99999 0.00000 2 2S 1.93078 0.96539 0.96539 0.00000 3 3S 1.16934 0.58467 0.58467 0.00000 4 4S 0.16971 0.08486 0.08486 0.00000 5 5S 0.73019 0.36509 0.36509 0.00000 6 6PX 1.92784 0.96895 0.95889 0.01006 7 6PY 1.92784 0.96895 0.95889 0.01006 8 6PZ 1.92784 0.96895 0.95889 0.01006 9 7PX 0.53701 0.53775 -0.00073 0.53848 10 7PY 0.53701 0.53775 -0.00073 0.53848 11 7PZ 0.53701 0.53775 -0.00073 0.53848 12 8PX 0.17182 0.13011 0.04172 0.08839 13 8PY 0.17182 0.13011 0.04172 0.08839 14 8PZ 0.17182 0.13011 0.04172 0.08839 15 9PX 0.36332 0.36320 0.00013 0.36307 16 9PY 0.36332 0.36320 0.00013 0.36307 17 9PZ 0.36332 0.36320 0.00013 0.36307 18 10D 0 0.00000 0.00000 0.00000 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 28 12F 0 0.00000 0.00000 0.00000 0.00000 29 12F+1 0.00000 0.00000 0.00000 0.00000 30 12F-1 0.00000 0.00000 0.00000 0.00000 31 12F+2 0.00000 0.00000 0.00000 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00000 34 12F-3 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 1 P 15.000000 Atomic-Atomic Spin Densities. 1 1 P 3.000000 Mulliken charges and spin densities: 1 2 1 P 0.000000 3.000000 Sum of Mulliken charges = 0.00000 3.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 P 0.000000 3.000000 Electronic spatial extent (au): = 30.1413 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= -13.5137 YY= -13.5137 ZZ= -13.5137 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 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= -21.2043 YYYY= -21.2043 ZZZZ= -21.2043 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.0681 XXZZ= -7.0681 YYZZ= -7.0681 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-8.122264019482D+02 KE= 3.407160905624D+02 Symmetry AG KE= 2.479584111947D+02 Symmetry B1G KE= 1.256751940186D-60 Symmetry B2G KE= 1.117767648146D-60 Symmetry B3G KE= 1.355385242281D-60 Symmetry AU KE= 4.302336975773D-61 Symmetry B1U KE= 3.091922645590D+01 Symmetry B2U KE= 3.091922645590D+01 Symmetry B3U KE= 3.091922645590D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -79.978285 106.218001 2 (A1G)--O -7.520806 15.875820 3 (T1U)--O -5.418718 14.776594 4 (T1U)--O -5.418718 14.776594 5 (T1U)--O -5.418718 14.776594 6 (A1G)--O -0.834653 1.885385 7 (T1U)--O -0.391155 1.366038 8 (T1U)--O -0.391155 1.366038 9 (T1U)--O -0.391155 1.366038 10 (A1G)--V 0.370021 1.499742 11 (T1U)--V 0.386787 1.106087 12 (T1U)--V 0.386787 1.106087 13 (T1U)--V 0.386787 1.106087 14 (EG)--V 0.397698 0.815935 15 (EG)--V 0.397698 0.815935 16 (T2G)--V 0.397698 0.815935 17 (T2G)--V 0.397698 0.815935 18 (T2G)--V 0.397698 0.815935 19 (EG)--V 1.488209 2.655916 20 (EG)--V 1.488209 2.655916 21 (T2G)--V 1.488209 2.655916 22 (T2G)--V 1.488209 2.655916 23 (T2G)--V 1.488209 2.655916 24 (A2U)--V 1.546227 2.034000 25 V 1.546227 2.034000 26 V 1.546227 2.034000 27 V 1.546227 2.034000 28 V 1.546227 2.034000 29 V 1.546227 2.034000 30 V 1.546227 2.034000 31 (T1U)--V 2.188630 7.666980 32 (T1U)--V 2.188630 7.666980 33 (T1U)--V 2.188630 7.666980 34 (A1G)--V 2.920936 9.616627 Total kinetic energy from orbitals= 3.448142044200D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 P(31) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- 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 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 1 P(31) Bbb 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Bcc 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 27 11:24:00 2019, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVTZ\P1(4)\LOOS\27-Mar-2019\0 \\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,4\P\\Version=ES64L-G09R evD.01\State=4-A1G\HF=-340.7159838\MP2=-340.7995084\MP3=-340.8161294\P UHF=-340.7159838\PMP2-0=-340.7995084\MP4SDQ=-340.8178072\CCSD=-340.817 169\CCSD(T)=-340.8209522\RMSD=2.892e-10\PG=OH [O(P1)]\\@ We're simply so accustomed to the marvels of everyday thought that we never wonder about it. -- Marvin Minsky in "Why people think computers are smart" Job cpu time: 0 days 0 hours 0 minutes 11.1 seconds. File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 11:24:01 2019.