Entering Gaussian System, Link 0=g09 Input=PH2.inp Output=PH2.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193287.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193288. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 27-Mar-2019 ****************************************** ------------------------------------- #p ROCCSD(T) cc-pVTZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Wed Mar 27 05:05:54 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 P X 1 1. H 1 R 2 A H 1 R 2 A 3 180. 0 Variables: R 1.42692 A 45.79312 NAtoms= 3 NQM= 3 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 3 IAtWgt= 31 1 1 AtmWgt= 30.9737634 1.0078250 1.0078250 NucSpn= 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 NMagM= 1.1316000 2.7928460 2.7928460 AtZNuc= 15.0000000 1.0000000 1.0000000 Leave Link 101 at Wed Mar 27 05:05:54 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 1 0 1.022856 0.000000 0.994923 3 1 0 -1.022856 0.000000 0.994923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 P 0.000000 2 H 1.426922 0.000000 3 H 1.426922 2.045712 0.000000 Stoichiometry H2P(2) Framework group C2V[C2(P),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.117050 2 1 0 0.000000 1.022856 -0.877873 3 1 0 0.000000 -1.022856 -0.877873 --------------------------------------------------------------------- Rotational constants (GHZ): 269.7763343 239.6476930 126.9105356 Leave Link 202 at Wed Mar 27 05:05:54 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 76 were deleted. AO basis set (Overlap normalization): Atom P1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.221191969699 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 0.221191969699 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 0.221191969699 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 0.221191969699 0.6158000000D+00 0.1000000000D+01 Atom P1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.221191969699 0.1055000000D+00 0.1000000000D+01 Atom P1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.221191969699 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 0.221191969699 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 0.221191969699 0.8010000000D+00 0.1000000000D+01 Atom P1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.221191969699 0.9714000000D-01 0.1000000000D+01 Atom P1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.221191969699 0.2160000000D+00 0.1000000000D+01 Atom P1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.221191969699 0.6520000000D+00 0.1000000000D+01 Atom P1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.221191969699 0.4520000000D+00 0.1000000000D+01 Atom H2 Shell 13 S 3 bf 35 - 35 0.000000000000 1.932917291972 -1.658939772743 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H2 Shell 14 S 1 bf 36 - 36 0.000000000000 1.932917291972 -1.658939772743 0.3258000000D+00 0.1000000000D+01 Atom H2 Shell 15 S 1 bf 37 - 37 0.000000000000 1.932917291972 -1.658939772743 0.1027000000D+00 0.1000000000D+01 Atom H2 Shell 16 P 1 bf 38 - 40 0.000000000000 1.932917291972 -1.658939772743 0.1407000000D+01 0.1000000000D+01 Atom H2 Shell 17 P 1 bf 41 - 43 0.000000000000 1.932917291972 -1.658939772743 0.3880000000D+00 0.1000000000D+01 Atom H2 Shell 18 D 1 bf 44 - 48 0.000000000000 1.932917291972 -1.658939772743 0.1057000000D+01 0.1000000000D+01 Atom H3 Shell 19 S 3 bf 49 - 49 0.000000000000 -1.932917291972 -1.658939772743 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H3 Shell 20 S 1 bf 50 - 50 0.000000000000 -1.932917291972 -1.658939772743 0.3258000000D+00 0.1000000000D+01 Atom H3 Shell 21 S 1 bf 51 - 51 0.000000000000 -1.932917291972 -1.658939772743 0.1027000000D+00 0.1000000000D+01 Atom H3 Shell 22 P 1 bf 52 - 54 0.000000000000 -1.932917291972 -1.658939772743 0.1407000000D+01 0.1000000000D+01 Atom H3 Shell 23 P 1 bf 55 - 57 0.000000000000 -1.932917291972 -1.658939772743 0.3880000000D+00 0.1000000000D+01 Atom H3 Shell 24 D 1 bf 58 - 62 0.000000000000 -1.932917291972 -1.658939772743 0.1057000000D+01 0.1000000000D+01 There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 25 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 62 basis functions, 129 primitive gaussians, 69 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 11.3842458882 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= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Wed Mar 27 05:05:54 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 62 RedAO= T EigKep= 5.72D-03 NBF= 25 7 12 18 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 25 7 12 18 Leave Link 302 at Wed Mar 27 05:05:54 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 27 05:05:54 2019, MaxMem= 33554432 cpu: 0.0 (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= -341.551825482091 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) Virtual (B2) (A1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 2-B1. Leave Link 401 at Wed Mar 27 05:05:54 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=3935050. IVT= 33899 IEndB= 33899 NGot= 33554432 MDV= 32531036 LenX= 32531036 LenY= 32525834 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= 1953 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -341.857321638481 DIIS: error= 5.06D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -341.857321638481 IErMin= 1 ErrMin= 5.06D-02 ErrMax= 5.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.81D-02 BMatP= 8.81D-02 IDIUse=3 WtCom= 4.94D-01 WtEn= 5.06D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.268 Goal= None Shift= 0.000 GapD= 0.268 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.72D-03 MaxDP=6.57D-02 OVMax= 4.37D-02 Cycle 2 Pass 1 IDiag 1: E= -341.868786802682 Delta-E= -0.011465164201 Rises=F Damp=T DIIS: error= 2.50D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -341.868786802682 IErMin= 2 ErrMin= 2.50D-02 ErrMax= 2.50D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-02 BMatP= 8.81D-02 IDIUse=3 WtCom= 7.50D-01 WtEn= 2.50D-01 Coeff-Com: -0.973D+00 0.197D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.729D+00 0.173D+01 Gap= 0.251 Goal= None Shift= 0.000 RMSDP=1.43D-03 MaxDP=3.08D-02 DE=-1.15D-02 OVMax= 1.87D-02 Cycle 3 Pass 1 IDiag 1: E= -341.881137734775 Delta-E= -0.012350932093 Rises=F Damp=F DIIS: error= 3.07D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -341.881137734775 IErMin= 3 ErrMin= 3.07D-03 ErrMax= 3.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-04 BMatP= 2.18D-02 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.07D-02 Coeff-Com: -0.172D+00 0.327D+00 0.845D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.167D+00 0.317D+00 0.849D+00 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.79D-04 MaxDP=6.67D-03 DE=-1.24D-02 OVMax= 1.11D-02 Cycle 4 Pass 1 IDiag 1: E= -341.881306570710 Delta-E= -0.000168835935 Rises=F Damp=F DIIS: error= 7.68D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -341.881306570710 IErMin= 4 ErrMin= 7.68D-04 ErrMax= 7.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.18D-06 BMatP= 1.12D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.68D-03 Coeff-Com: 0.104D-01-0.230D-01-0.234D+00 0.125D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.104D-01-0.228D-01-0.232D+00 0.124D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=5.91D-05 MaxDP=1.47D-03 DE=-1.69D-04 OVMax= 3.63D-03 Cycle 5 Pass 1 IDiag 1: E= -341.881328284450 Delta-E= -0.000021713741 Rises=F Damp=F DIIS: error= 1.97D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -341.881328284450 IErMin= 5 ErrMin= 1.97D-04 ErrMax= 1.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-07 BMatP= 9.18D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.97D-03 Coeff-Com: -0.452D-02 0.999D-02-0.870D-02-0.149D+00 0.115D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.451D-02 0.997D-02-0.869D-02-0.148D+00 0.115D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=1.50D-05 MaxDP=3.22D-04 DE=-2.17D-05 OVMax= 8.55D-04 Cycle 6 Pass 1 IDiag 1: E= -341.881329527789 Delta-E= -0.000001243338 Rises=F Damp=F DIIS: error= 4.01D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -341.881329527789 IErMin= 6 ErrMin= 4.01D-05 ErrMax= 4.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-08 BMatP= 4.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-02-0.204D-02-0.761D-03-0.215D-01-0.119D+00 0.114D+01 Coeff: 0.110D-02-0.204D-02-0.761D-03-0.215D-01-0.119D+00 0.114D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=4.34D-06 MaxDP=6.92D-05 DE=-1.24D-06 OVMax= 1.98D-04 Cycle 7 Pass 1 IDiag 1: E= -341.881329605946 Delta-E= -0.000000078157 Rises=F Damp=F DIIS: error= 5.86D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -341.881329605946 IErMin= 7 ErrMin= 5.86D-06 ErrMax= 5.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-09 BMatP= 2.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.762D-04-0.239D-03 0.109D-02 0.547D-02-0.467D-01 0.236D-01 Coeff-Com: 0.102D+01 Coeff: 0.762D-04-0.239D-03 0.109D-02 0.547D-02-0.467D-01 0.236D-01 Coeff: 0.102D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=8.25D-07 MaxDP=1.27D-05 DE=-7.82D-08 OVMax= 2.39D-05 Cycle 8 Pass 1 IDiag 1: E= -341.881329608125 Delta-E= -0.000000002179 Rises=F Damp=F DIIS: error= 1.74D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -341.881329608125 IErMin= 8 ErrMin= 1.74D-06 ErrMax= 1.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-11 BMatP= 1.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.170D-04-0.303D-04-0.165D-03 0.171D-02 0.101D-01-0.734D-01 Coeff-Com: -0.984D-01 0.116D+01 Coeff: 0.170D-04-0.303D-04-0.165D-03 0.171D-02 0.101D-01-0.734D-01 Coeff: -0.984D-01 0.116D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=2.63D-07 MaxDP=3.18D-06 DE=-2.18D-09 OVMax= 7.69D-06 Cycle 9 Pass 1 IDiag 1: E= -341.881329608279 Delta-E= -0.000000000154 Rises=F Damp=F DIIS: error= 2.60D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -341.881329608279 IErMin= 9 ErrMin= 2.60D-07 ErrMax= 2.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-12 BMatP= 5.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D-04-0.278D-04 0.266D-04-0.607D-03-0.917D-03 0.171D-01 Coeff-Com: -0.128D-01-0.242D+00 0.124D+01 Coeff: 0.149D-04-0.278D-04 0.266D-04-0.607D-03-0.917D-03 0.171D-01 Coeff: -0.128D-01-0.242D+00 0.124D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=3.00D-08 MaxDP=4.75D-07 DE=-1.54D-10 OVMax= 1.23D-06 Cycle 10 Pass 1 IDiag 1: E= -341.881329608282 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 7.14D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -341.881329608282 IErMin=10 ErrMin= 7.14D-08 ErrMax= 7.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-14 BMatP= 1.27D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-05-0.381D-05 0.110D-04 0.854D-04-0.669D-04-0.146D-02 Coeff-Com: 0.335D-02 0.238D-01-0.245D+00 0.122D+01 Coeff: 0.162D-05-0.381D-05 0.110D-04 0.854D-04-0.669D-04-0.146D-02 Coeff: 0.335D-02 0.238D-01-0.245D+00 0.122D+01 Gap= 0.252 Goal= None Shift= 0.000 RMSDP=5.23D-09 MaxDP=1.27D-07 DE=-3.64D-12 OVMax= 3.37D-07 SCF Done: E(ROHF) = -341.881329608 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0001 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 3.418495847362D+02 PE=-8.372574481291D+02 EE= 1.421422878964D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Wed Mar 27 05:05:55 2019, MaxMem= 33554432 cpu: 0.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 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 5.19D-04 Largest core mixing into a valence orbital is 1.47D-04 Largest valence mixing into a core orbital is 5.43D-04 Largest core mixing into a valence orbital is 1.54D-04 Range of M.O.s used for correlation: 6 62 NBasis= 62 NAE= 9 NBE= 8 NFC= 5 NFV= 0 NROrb= 57 NOA= 4 NOB= 3 NVA= 53 NVB= 54 Singles contribution to E2= -0.2992215877D-02 Leave Link 801 at Wed Mar 27 05:05:56 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= 4 MOrb= 4 LenV= 33242767 LASXX= 88542 LTotXX= 88542 LenRXX= 183223 LTotAB= 94681 MaxLAS= 395352 LenRXY= 0 NonZer= 271765 LenScr= 786432 LnRSAI= 395352 LnScr1= 1179648 LExtra= 0 Total= 2544655 MaxDsk= -1 SrtSym= T 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= 4 MOrb= 3 LenV= 33242767 LASXX= 68438 LTotXX= 68438 LenRXX= 131786 LTotAB= 63348 MaxLAS= 296514 LenRXY= 0 NonZer= 200224 LenScr= 720896 LnRSAI= 296514 LnScr1= 786432 LExtra= 0 Total= 1935628 MaxDsk= -1 SrtSym= T 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 = 0.8679563435D-02 E2= -0.1735989309D-01 alpha-beta T2 = 0.4988309370D-01 E2= -0.1165443657D+00 beta-beta T2 = 0.3275494964D-02 E2= -0.6890326801D-02 ANorm= 0.1031723669D+01 E2 = -0.1437868015D+00 EUMP2 = -0.34202511640977D+03 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.34188132961D+03 E(PMP2)= -0.34202511641D+03 Leave Link 804 at Wed Mar 27 05:05:57 2019, MaxMem= 33554432 cpu: 1.1 (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=3855107. 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= 1953 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= 34 NAB= 12 NAA= 6 NBB= 3. DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. MP4(R+Q)= 0.26801692D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 3.6112302D-02 conv= 1.00D-05. RLE energy= -0.1399508714 E3= -0.22894006D-01 EROMP3= -0.34204801042D+03 E4(SDQ)= -0.27136064D-02 ROMP4(SDQ)= -0.34205072402D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.13984235 E(Corr)= -342.02117196 NORM(A)= 0.10297243D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 2.0817395D-01 conv= 1.00D-05. RLE energy= -0.1446025315 DE(Corr)= -0.16219708 E(CORR)= -342.04352669 Delta=-2.24D-02 NORM(A)= 0.10319909D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.7659650D-01 conv= 1.00D-05. RLE energy= -0.1577054077 DE(Corr)= -0.16326909 E(CORR)= -342.04459870 Delta=-1.07D-03 NORM(A)= 0.10395313D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 8.5022840D-02 conv= 1.00D-05. RLE energy= -0.1694442336 DE(Corr)= -0.16648705 E(CORR)= -342.04781666 Delta=-3.22D-03 NORM(A)= 0.10477776D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 4.0839884D-03 conv= 1.00D-05. RLE energy= -0.1691600853 DE(Corr)= -0.16944657 E(CORR)= -342.05077617 Delta=-2.96D-03 NORM(A)= 0.10476466D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 2.5674496D-03 conv= 1.00D-05. RLE energy= -0.1694639933 DE(Corr)= -0.16938495 E(CORR)= -342.05071456 Delta= 6.16D-05 NORM(A)= 0.10478917D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 4.0841936D-04 conv= 1.00D-05. RLE energy= -0.1694619178 DE(Corr)= -0.16946160 E(CORR)= -342.05079121 Delta=-7.67D-05 NORM(A)= 0.10478906D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.3858497D-04 conv= 1.00D-05. RLE energy= -0.1694604876 DE(Corr)= -0.16946075 E(CORR)= -342.05079036 Delta= 8.52D-07 NORM(A)= 0.10478890D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 5.0449031D-05 conv= 1.00D-05. RLE energy= -0.1694603766 DE(Corr)= -0.16946042 E(CORR)= -342.05079003 Delta= 3.33D-07 NORM(A)= 0.10478891D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.5381892D-05 conv= 1.00D-05. RLE energy= -0.1694605473 DE(Corr)= -0.16946046 E(CORR)= -342.05079007 Delta=-3.99D-08 NORM(A)= 0.10478892D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 5.7277397D-06 conv= 1.00D-05. RLE energy= -0.1694605606 DE(Corr)= -0.16946054 E(CORR)= -342.05079015 Delta=-8.20D-08 NORM(A)= 0.10478892D+01 CI/CC converged in 11 iterations to DelEn=-8.20D-08 Conv= 1.00D-07 ErrA1= 5.73D-06 Conv= 1.00D-05 Largest amplitude= 5.72D-02 Time for triples= 20.08 seconds. T4(CCSD)= -0.57520424D-02 T5(CCSD)= 0.46278619D-04 CCSD(T)= -0.34205649591D+03 Discarding MO integrals. Leave Link 913 at Wed Mar 27 05:08:15 2019, MaxMem= 33554432 cpu: 24.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) The electronic state is 2-B1. Alpha occ. eigenvalues -- -79.95890 -7.50164 -5.40548 -5.39181 -5.39108 Alpha occ. eigenvalues -- -0.85080 -0.52565 -0.43509 -0.36507 Alpha virt. eigenvalues -- 0.14261 0.14642 0.29842 0.30930 0.39378 Alpha virt. eigenvalues -- 0.40756 0.41126 0.41265 0.41533 0.49585 Alpha virt. eigenvalues -- 0.56302 0.68808 0.77429 0.96718 1.01101 Alpha virt. eigenvalues -- 1.03758 1.08739 1.25035 1.33444 1.49383 Alpha virt. eigenvalues -- 1.50200 1.50219 1.56244 1.64577 1.69409 Alpha virt. eigenvalues -- 1.76882 1.77597 1.78096 1.85927 1.94648 Alpha virt. eigenvalues -- 1.96255 2.23013 2.37754 2.68043 2.80150 Alpha virt. eigenvalues -- 2.94459 3.47045 3.53046 3.53262 3.65472 Alpha virt. eigenvalues -- 3.84158 3.85578 3.89314 3.91570 4.01919 Alpha virt. eigenvalues -- 4.22013 4.24754 4.26131 4.42592 4.47255 Alpha virt. eigenvalues -- 4.47315 5.01862 5.59507 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -79.95890 -7.50164 -5.40548 -5.39181 -5.39108 1 1 P 1S 1.00103 -0.27255 0.00000 -0.00163 0.00000 2 2S -0.00330 0.99352 0.00000 0.00769 0.00000 3 3S 0.00051 -0.00996 0.00000 0.00093 0.00000 4 4S -0.00093 0.06212 0.00000 -0.00238 0.00000 5 5S -0.00013 0.00230 0.00000 0.00028 0.00000 6 6PX 0.00000 0.00000 0.00000 0.00000 0.96058 7 6PY 0.00000 0.00000 0.96065 0.00000 0.00000 8 6PZ -0.00009 -0.00481 0.00000 0.96134 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 -0.00396 10 7PY 0.00000 0.00000 -0.00436 0.00000 0.00000 11 7PZ -0.00013 0.00190 0.00000 -0.00409 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 0.07798 13 8PY 0.00000 0.00000 0.07794 0.00000 0.00000 14 8PZ 0.00008 -0.00194 0.00000 0.07647 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00174 16 9PY 0.00000 0.00000 0.00120 0.00000 0.00000 17 9PZ 0.00003 -0.00039 0.00000 0.00106 0.00000 18 10D 0 0.00002 -0.00010 0.00000 0.00103 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00068 20 10D-1 0.00000 0.00000 0.00114 0.00000 0.00000 21 10D+2 -0.00002 0.00031 0.00000 -0.00006 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 -0.00031 0.00000 -0.00102 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00084 25 11D-1 0.00000 0.00000 -0.00115 0.00000 0.00000 26 11D+2 0.00000 0.00014 0.00000 0.00004 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12F 0 0.00000 0.00000 0.00000 -0.00020 0.00000 29 12F+1 0.00000 0.00000 0.00000 0.00000 -0.00011 30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12F+2 0.00002 -0.00016 0.00000 -0.00004 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 0.00006 34 12F-3 0.00000 0.00000 0.00004 0.00000 0.00000 35 2 H 1S 0.00000 0.00015 0.00046 -0.00041 0.00000 36 2S -0.00009 0.00145 0.00114 -0.00106 0.00000 37 3S 0.00003 -0.00040 -0.00031 0.00016 0.00000 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00003 39 4PY 0.00000 -0.00002 0.00006 -0.00005 0.00000 40 4PZ 0.00000 0.00002 -0.00004 0.00003 0.00000 41 5PX 0.00000 0.00000 0.00000 0.00000 0.00030 42 5PY 0.00003 -0.00056 0.00001 0.00053 0.00000 43 5PZ -0.00002 0.00045 0.00027 0.00001 0.00000 44 6D 0 0.00000 -0.00002 -0.00007 0.00000 0.00000 45 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00003 46 6D-1 -0.00001 -0.00005 0.00028 -0.00015 0.00000 47 6D+2 0.00000 -0.00006 0.00016 -0.00008 0.00000 48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00001 49 3 H 1S 0.00000 0.00015 -0.00046 -0.00041 0.00000 50 2S -0.00009 0.00145 -0.00114 -0.00106 0.00000 51 3S 0.00003 -0.00040 0.00031 0.00016 0.00000 52 4PX 0.00000 0.00000 0.00000 0.00000 0.00003 53 4PY 0.00000 0.00002 0.00006 0.00005 0.00000 54 4PZ 0.00000 0.00002 0.00004 0.00003 0.00000 55 5PX 0.00000 0.00000 0.00000 0.00000 0.00030 56 5PY -0.00003 0.00056 0.00001 -0.00053 0.00000 57 5PZ -0.00002 0.00045 -0.00027 0.00001 0.00000 58 6D 0 0.00000 -0.00002 0.00007 0.00000 0.00000 59 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00003 60 6D-1 0.00001 0.00005 0.00028 0.00015 0.00000 61 6D+2 0.00000 -0.00006 -0.00016 -0.00008 0.00000 62 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00001 6 7 8 9 10 (A1)--O (B2)--O (A1)--O (B1)--O (A1)--V Eigenvalues -- -0.85080 -0.52565 -0.43509 -0.36507 0.14261 1 1 P 1S 0.06322 0.00000 0.03272 0.00000 0.02765 2 2S -0.24170 0.00000 -0.12994 0.00000 -0.12233 3 3S 0.49561 0.00000 0.27283 0.00000 0.20724 4 4S 0.05265 0.00000 0.04220 0.00000 -0.02008 5 5S 0.24737 0.00000 0.34227 0.00000 2.18833 6 6PX 0.00000 0.00000 0.00000 -0.22372 0.00000 7 6PY 0.00000 -0.16330 0.00000 0.00000 0.00000 8 6PZ 0.04870 0.00000 -0.18167 0.00000 0.07518 9 7PX 0.00000 0.00000 0.00000 0.54036 0.00000 10 7PY 0.00000 0.36054 0.00000 0.00000 0.00000 11 7PZ -0.08021 0.00000 0.39931 0.00000 -0.25259 12 8PX 0.00000 0.00000 0.00000 0.14996 0.00000 13 8PY 0.00000 0.09856 0.00000 0.00000 0.00000 14 8PZ -0.02593 0.00000 0.11952 0.00000 -0.05132 15 9PX 0.00000 0.00000 0.00000 0.44563 0.00000 16 9PY 0.00000 0.14009 0.00000 0.00000 0.00000 17 9PZ -0.01426 0.00000 0.26026 0.00000 -1.39282 18 10D 0 0.00694 0.00000 -0.02155 0.00000 0.08855 19 10D+1 0.00000 0.00000 0.00000 -0.01691 0.00000 20 10D-1 0.00000 -0.07563 0.00000 0.00000 0.00000 21 10D+2 -0.01054 0.00000 0.02979 0.00000 -0.08091 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00845 0.00000 -0.01495 0.00000 -0.01671 24 11D+1 0.00000 0.00000 0.00000 -0.00561 0.00000 25 11D-1 0.00000 -0.07080 0.00000 0.00000 0.00000 26 11D+2 -0.01708 0.00000 0.02328 0.00000 0.02677 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12F 0 0.00325 0.00000 -0.00331 0.00000 0.00368 29 12F+1 0.00000 0.00000 0.00000 -0.00669 0.00000 30 12F-1 0.00000 0.01651 0.00000 0.00000 0.00000 31 12F+2 0.01041 0.00000 -0.00889 0.00000 0.02921 32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00520 0.00000 34 12F-3 0.00000 -0.00776 0.00000 0.00000 0.00000 35 2 H 1S 0.09047 0.13424 -0.08063 0.00000 -0.03009 36 2S 0.13945 0.21591 -0.14895 0.00000 -0.08882 37 3S 0.03417 0.13141 -0.09277 0.00000 -1.70138 38 4PX 0.00000 0.00000 0.00000 0.00519 0.00000 39 4PY -0.00640 -0.00403 0.00442 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6D-1 0.00000 0.00000 0.00000 0.00000 0.00002 61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 6D+2 0.00001 62 6D-2 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 1.92742 0.96371 0.96371 0.00000 3 3S 1.06226 0.53113 0.53113 0.00000 4 4S 0.15987 0.07993 0.07993 0.00000 5 5S 0.61586 0.30793 0.30793 0.00000 6 6PX 1.92675 0.96827 0.95848 0.00978 7 6PY 1.92829 0.96415 0.96415 0.00000 8 6PZ 1.93277 0.96638 0.96638 0.00000 9 7PX 0.50518 0.50595 -0.00078 0.50673 10 7PY 0.57211 0.28606 0.28606 0.00000 11 7PZ 0.70680 0.35340 0.35340 0.00000 12 8PX 0.16888 0.12675 0.04214 0.08461 13 8PY 0.17003 0.08502 0.08502 0.00000 14 8PZ 0.20244 0.10122 0.10122 0.00000 15 9PX 0.38807 0.38793 0.00014 0.38779 16 9PY 0.21547 0.10773 0.10773 0.00000 17 9PZ 0.42572 0.21286 0.21286 0.00000 18 10D 0 0.00501 0.00251 0.00251 0.00000 19 10D+1 0.00054 0.00054 0.00000 0.00054 20 10D-1 0.06706 0.03353 0.03353 0.00000 21 10D+2 0.01153 0.00576 0.00576 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00240 0.00120 0.00120 0.00000 24 11D+1 0.00012 0.00012 0.00000 0.00012 25 11D-1 0.03749 0.01874 0.01874 0.00000 26 11D+2 0.00669 0.00335 0.00335 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 28 12F 0 0.00035 0.00017 0.00017 0.00000 29 12F+1 0.00001 0.00001 0.00000 0.00001 30 12F-1 0.00458 0.00229 0.00229 0.00000 31 12F+2 0.00385 0.00192 0.00192 0.00000 32 12F-2 0.00000 0.00000 0.00000 0.00000 33 12F+3 -0.00001 -0.00001 0.00000 -0.00001 34 12F-3 0.00107 0.00053 0.00053 0.00000 35 2 H 1S 0.23552 0.11776 0.11776 0.00000 36 2S 0.52752 0.26376 0.26376 0.00000 37 3S 0.18655 0.09327 0.09327 0.00000 38 4PX 0.00054 0.00054 0.00000 0.00054 39 4PY 0.00211 0.00106 0.00106 0.00000 40 4PZ 0.00223 0.00111 0.00111 0.00000 41 5PX 0.00445 0.00444 0.00001 0.00444 42 5PY 0.00804 0.00402 0.00402 0.00000 43 5PZ 0.00773 0.00387 0.00387 0.00000 44 6D 0 0.00021 0.00010 0.00010 0.00000 45 6D+1 0.00012 0.00012 0.00000 0.00012 46 6D-1 0.00034 0.00017 0.00017 0.00000 47 6D+2 0.00023 0.00012 0.00012 0.00000 48 6D-2 0.00012 0.00012 0.00000 0.00012 49 3 H 1S 0.23552 0.11776 0.11776 0.00000 50 2S 0.52752 0.26376 0.26376 0.00000 51 3S 0.18655 0.09327 0.09327 0.00000 52 4PX 0.00054 0.00054 0.00000 0.00054 53 4PY 0.00211 0.00106 0.00106 0.00000 54 4PZ 0.00223 0.00111 0.00111 0.00000 55 5PX 0.00445 0.00444 0.00001 0.00444 56 5PY 0.00804 0.00402 0.00402 0.00000 57 5PZ 0.00773 0.00387 0.00387 0.00000 58 6D 0 0.00021 0.00010 0.00010 0.00000 59 6D+1 0.00012 0.00012 0.00000 0.00012 60 6D-1 0.00034 0.00017 0.00017 0.00000 61 6D+2 0.00023 0.00012 0.00012 0.00000 62 6D-2 0.00012 0.00012 0.00000 0.00012 Condensed to atoms (all electrons): 1 2 3 1 P 14.342387 0.353102 0.353102 2 H 0.353102 0.639632 -0.017028 3 H 0.353102 -0.017028 0.639632 Atomic-Atomic Spin Densities. 1 2 3 1 P 0.979739 0.004918 0.004918 2 H 0.004918 0.000284 0.000011 3 H 0.004918 0.000011 0.000284 Mulliken charges and spin densities: 1 2 1 P -0.048590 0.989575 2 H 0.024295 0.005213 3 H 0.024295 0.005213 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 P 0.000000 1.000000 Electronic spatial extent (au): = 47.1697 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.6457 Tot= 0.6457 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.1651 YY= -14.1149 ZZ= -15.7240 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1637 YY= 0.8864 ZZ= -0.7227 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2091 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3917 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0818 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.7121 YYYY= -30.7705 ZZZZ= -34.0798 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.1404 XXZZ= -9.6649 YYZZ= -9.9893 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.138424588818D+01 E-N=-8.372574481475D+02 KE= 3.418495847362D+02 Symmetry A1 KE= 2.794218947852D+02 Symmetry A2 KE= 3.989350287810D-33 Symmetry B1 KE= 3.084730686277D+01 Symmetry B2 KE= 3.158038308825D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -79.958903 106.215127 2 (A1)--O -7.501636 15.863841 3 (B2)--O -5.405476 14.769969 4 (A1)--O -5.391811 14.786723 5 (B1)--O -5.391077 14.767707 6 (A1)--O -0.850797 1.502430 7 (B2)--O -0.525652 1.020223 8 (A1)--O -0.435089 1.342825 9 (B1)--O -0.365068 1.311893 10 (A1)--V 0.142610 0.645219 11 (B2)--V 0.146422 0.695589 12 (B2)--V 0.298423 0.568797 13 (A1)--V 0.309301 0.658153 14 (B1)--V 0.393784 1.119690 15 (A1)--V 0.407557 0.897694 16 (A1)--V 0.411264 1.150717 17 (A2)--V 0.412648 0.804908 18 (B1)--V 0.415331 0.819036 19 (B2)--V 0.495854 1.353262 20 (A1)--V 0.563024 1.768248 21 (A1)--V 0.688079 1.110470 22 (B2)--V 0.774287 1.198454 23 (A2)--V 0.967180 1.184142 24 (B2)--V 1.011009 1.331606 25 (B1)--V 1.037582 1.295222 26 (A1)--V 1.087394 1.377243 27 (B2)--V 1.250355 1.747311 28 (A1)--V 1.334438 2.120856 29 (A2)--V 1.493830 2.614798 30 (A1)--V 1.501996 2.554214 31 (B1)--V 1.502191 2.606074 32 (B1)--V 1.562438 2.022415 33 (A1)--V 1.645771 2.807839 34 (B2)--V 1.694087 2.298988 35 (A1)--V 1.768821 2.789174 36 (B2)--V 1.775974 2.677890 37 (B1)--V 1.780964 2.364287 38 (A2)--V 1.859269 2.330454 39 (B2)--V 1.946480 3.886775 40 (A1)--V 1.962547 2.957126 41 (B1)--V 2.230130 7.591295 42 (A1)--V 2.377544 7.496734 43 (B2)--V 2.680430 6.008948 44 (A1)--V 2.801504 4.369721 45 (B2)--V 2.944586 5.084018 46 (A2)--V 3.470454 3.750074 47 (A1)--V 3.530459 3.905716 48 (B2)--V 3.532615 3.892404 49 (B1)--V 3.654715 3.947867 50 (A1)--V 3.841584 7.892941 51 (B2)--V 3.855781 4.304555 52 (B1)--V 3.893141 4.449896 53 (A2)--V 3.915703 4.483828 54 (A1)--V 4.019190 4.668622 55 (A2)--V 4.220134 4.624331 56 (B2)--V 4.247538 4.724928 57 (B1)--V 4.261312 4.679705 58 (A1)--V 4.425915 5.837955 59 (A1)--V 4.472554 4.946237 60 (B2)--V 4.473155 5.214157 61 (B2)--V 5.018622 5.816483 62 (A1)--V 5.595071 7.773312 Total kinetic energy from orbitals= 3.431614776051D+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 2 H(1) 0.00000 0.00000 0.00000 0.00000 3 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 2.533523 -1.266476 -1.267047 2 Atom 0.006059 -0.001493 -0.004566 3 Atom 0.006059 -0.001493 -0.004566 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 -0.026718 3 Atom 0.000000 0.000000 0.026718 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -1.2670 -273.915 -97.740 -91.368 0.0000 0.0000 1.0000 1 P(31) Bbb -1.2665 -273.792 -97.696 -91.327 0.0000 1.0000 0.0000 Bcc 2.5335 547.707 195.435 182.695 1.0000 0.0000 0.0000 Baa -0.0298 -15.895 -5.672 -5.302 0.0000 0.6865 0.7271 2 H(1) Bbb 0.0061 3.233 1.154 1.078 1.0000 0.0000 0.0000 Bcc 0.0237 12.662 4.518 4.224 0.0000 0.7271 -0.6865 Baa -0.0298 -15.895 -5.672 -5.302 0.0000 -0.6865 0.7271 3 H(1) Bbb 0.0061 3.233 1.154 1.078 1.0000 0.0000 0.0000 Bcc 0.0237 12.662 4.518 4.224 0.0000 0.7271 0.6865 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 27 05:08:15 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\H2P1(2)\LOOS\27-Mar-2019\ 0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,2\P\X,1,1.\H,1,1.42692 167,2,45.79311753\H,1,1.42692167,2,45.79311753,3,180.,0\\Version=ES64L -G09RevD.01\State=2-B1\HF=-341.8813296\MP2=-342.0251164\MP3=-342.04801 04\PUHF=-341.8813296\PMP2-0=-342.0251164\MP4SDQ=-342.050724\CCSD=-342. 0507901\CCSD(T)=-342.0564959\RMSD=5.229e-09\PG=C02V [C2(P1),SGV(H2)]\\ @ ONLY THE DAY DAWNS TO WHICH YOU ARE AWAKE. -- THOREAU Job cpu time: 0 days 0 hours 0 minutes 27.3 seconds. File lengths (MBytes): RWF= 62 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 05:08:16 2019.