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/42959/Gau-133674.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 133675. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 5-Apr-2019 ****************************************** %nproc=24 Will use up to 24 processors via shared memory. %mem=100GB ----------------------------------------- #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint ----------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Fri Apr 5 09:16:04 2019, MaxMem= 13421772800 cpu: 1.5 (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 Fri Apr 5 09:16:04 2019, MaxMem= 13421772800 cpu: 1.2 (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 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 Fri Apr 5 09:16:04 2019, MaxMem= 13421772800 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 12 primitive shells out of 86 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 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.221191969699 0.4090000000D-01 0.1000000000D+01 Atom P1 Shell 7 P 6 bf 7 - 9 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 8 P 6 bf 10 - 12 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 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.221191969699 0.8010000000D+00 0.1000000000D+01 Atom P1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.221191969699 0.9714000000D-01 0.1000000000D+01 Atom P1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.221191969699 0.3070000000D-01 0.1000000000D+01 Atom P1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.221191969699 0.2160000000D+00 0.1000000000D+01 Atom P1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.221191969699 0.6520000000D+00 0.1000000000D+01 Atom P1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.221191969699 0.7750000000D-01 0.1000000000D+01 Atom P1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.221191969699 0.4520000000D+00 0.1000000000D+01 Atom P1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.221191969699 0.1650000000D+00 0.1000000000D+01 Atom H2 Shell 17 S 3 bf 51 - 51 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 18 S 1 bf 52 - 52 0.000000000000 1.932917291972 -1.658939772743 0.3258000000D+00 0.1000000000D+01 Atom H2 Shell 19 S 1 bf 53 - 53 0.000000000000 1.932917291972 -1.658939772743 0.1027000000D+00 0.1000000000D+01 Atom H2 Shell 20 S 1 bf 54 - 54 0.000000000000 1.932917291972 -1.658939772743 0.2526000000D-01 0.1000000000D+01 Atom H2 Shell 21 P 1 bf 55 - 57 0.000000000000 1.932917291972 -1.658939772743 0.1407000000D+01 0.1000000000D+01 Atom H2 Shell 22 P 1 bf 58 - 60 0.000000000000 1.932917291972 -1.658939772743 0.3880000000D+00 0.1000000000D+01 Atom H2 Shell 23 P 1 bf 61 - 63 0.000000000000 1.932917291972 -1.658939772743 0.1020000000D+00 0.1000000000D+01 Atom H2 Shell 24 D 1 bf 64 - 68 0.000000000000 1.932917291972 -1.658939772743 0.1057000000D+01 0.1000000000D+01 Atom H2 Shell 25 D 1 bf 69 - 73 0.000000000000 1.932917291972 -1.658939772743 0.2470000000D+00 0.1000000000D+01 Atom H3 Shell 26 S 3 bf 74 - 74 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 27 S 1 bf 75 - 75 0.000000000000 -1.932917291972 -1.658939772743 0.3258000000D+00 0.1000000000D+01 Atom H3 Shell 28 S 1 bf 76 - 76 0.000000000000 -1.932917291972 -1.658939772743 0.1027000000D+00 0.1000000000D+01 Atom H3 Shell 29 S 1 bf 77 - 77 0.000000000000 -1.932917291972 -1.658939772743 0.2526000000D-01 0.1000000000D+01 Atom H3 Shell 30 P 1 bf 78 - 80 0.000000000000 -1.932917291972 -1.658939772743 0.1407000000D+01 0.1000000000D+01 Atom H3 Shell 31 P 1 bf 81 - 83 0.000000000000 -1.932917291972 -1.658939772743 0.3880000000D+00 0.1000000000D+01 Atom H3 Shell 32 P 1 bf 84 - 86 0.000000000000 -1.932917291972 -1.658939772743 0.1020000000D+00 0.1000000000D+01 Atom H3 Shell 33 D 1 bf 87 - 91 0.000000000000 -1.932917291972 -1.658939772743 0.1057000000D+01 0.1000000000D+01 Atom H3 Shell 34 D 1 bf 92 - 96 0.000000000000 -1.932917291972 -1.658939772743 0.2470000000D+00 0.1000000000D+01 There are 44 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 21 symmetry adapted cartesian basis functions of B1 symmetry. There are 32 symmetry adapted cartesian basis functions of B2 symmetry. There are 37 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 19 symmetry adapted basis functions of B1 symmetry. There are 28 symmetry adapted basis functions of B2 symmetry. 96 basis functions, 169 primitive gaussians, 109 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 Fri Apr 5 09:16:04 2019, MaxMem= 13421772800 cpu: 1.0 (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= 96 RedAO= T EigKep= 3.32D-04 NBF= 37 12 19 28 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 37 12 19 28 Leave Link 302 at Fri Apr 5 09:16:05 2019, MaxMem= 13421772800 cpu: 4.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 5 09:16:05 2019, MaxMem= 13421772800 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.53D-02 ExpMax= 3.12D+05 ExpMxC= 9.87D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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= -341.552825278732 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) Virtual (B2) (A1) (B2) (A1) (A1) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 2-B1. Leave Link 401 at Fri Apr 5 09:16:05 2019, MaxMem= 13421772800 cpu: 5.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=13676626. IVT= 57809 IEndB= 57809 NGot= 13421772800 MDV= 13416172478 LenX= 13416172478 LenY= 13416160156 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -341.857305211149 DIIS: error= 3.55D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -341.857305211149 IErMin= 1 ErrMin= 3.55D-02 ErrMax= 3.55D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.47D-02 BMatP= 9.47D-02 IDIUse=3 WtCom= 6.45D-01 WtEn= 3.55D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.188 Goal= None Shift= 0.000 GapD= 0.188 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.74D-03 MaxDP=7.75D-02 OVMax= 5.67D-02 Cycle 2 Pass 1 IDiag 1: E= -341.868938005243 Delta-E= -0.011632794094 Rises=F Damp=T DIIS: error= 1.75D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -341.868938005243 IErMin= 2 ErrMin= 1.75D-02 ErrMax= 1.75D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-02 BMatP= 9.47D-02 IDIUse=3 WtCom= 8.25D-01 WtEn= 1.75D-01 Coeff-Com: -0.963D+00 0.196D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.794D+00 0.179D+01 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=1.62D-03 MaxDP=3.72D-02 DE=-1.16D-02 OVMax= 4.12D-02 Cycle 3 Pass 1 IDiag 1: E= -341.881246742257 Delta-E= -0.012308737014 Rises=F Damp=F DIIS: error= 4.33D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -341.881246742257 IErMin= 3 ErrMin= 4.33D-03 ErrMax= 4.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-04 BMatP= 2.34D-02 IDIUse=3 WtCom= 9.57D-01 WtEn= 4.33D-02 Coeff-Com: -0.294D+00 0.576D+00 0.718D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.281D+00 0.551D+00 0.730D+00 Gap= 0.137 Goal= None Shift= 0.000 RMSDP=4.08D-04 MaxDP=2.51D-02 DE=-1.23D-02 OVMax= 3.35D-02 Cycle 4 Pass 1 IDiag 1: E= -341.881768806338 Delta-E= -0.000522064080 Rises=F Damp=F DIIS: error= 1.29D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -341.881768806338 IErMin= 4 ErrMin= 1.29D-03 ErrMax= 1.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-05 BMatP= 2.31D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.29D-02 Coeff-Com: -0.675D-02 0.826D-02-0.108D+00 0.111D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.667D-02 0.815D-02-0.107D+00 0.111D+01 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.01D-04 MaxDP=4.36D-03 DE=-5.22D-04 OVMax= 8.73D-03 Cycle 5 Pass 1 IDiag 1: E= -341.881815497735 Delta-E= -0.000046691397 Rises=F Damp=F DIIS: error= 3.93D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -341.881815497735 IErMin= 5 ErrMin= 3.93D-04 ErrMax= 3.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-06 BMatP= 2.13D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.93D-03 Coeff-Com: 0.565D-03-0.183D-02-0.714D-01 0.107D+00 0.965D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.563D-03-0.182D-02-0.711D-01 0.107D+00 0.966D+00 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=5.08D-05 MaxDP=2.95D-03 DE=-4.67D-05 OVMax= 4.20D-03 Cycle 6 Pass 1 IDiag 1: E= -341.881822527801 Delta-E= -0.000007030067 Rises=F Damp=F DIIS: error= 1.12D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -341.881822527801 IErMin= 6 ErrMin= 1.12D-04 ErrMax= 1.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-07 BMatP= 2.82D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 Coeff-Com: -0.550D-03 0.171D-02 0.826D-02-0.965D-01 0.338D-01 0.105D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.549D-03 0.170D-02 0.825D-02-0.964D-01 0.338D-01 0.105D+01 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.38D-05 MaxDP=7.24D-04 DE=-7.03D-06 OVMax= 1.12D-03 Cycle 7 Pass 1 IDiag 1: E= -341.881823213687 Delta-E= -0.000000685886 Rises=F Damp=F DIIS: error= 2.34D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -341.881823213687 IErMin= 7 ErrMin= 2.34D-05 ErrMax= 2.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-08 BMatP= 2.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.941D-03-0.184D-02-0.694D-03 0.435D-02-0.517D-01-0.259D-01 Coeff-Com: 0.107D+01 Coeff: 0.941D-03-0.184D-02-0.694D-03 0.435D-02-0.517D-01-0.259D-01 Coeff: 0.107D+01 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.93D-06 MaxDP=1.55D-04 DE=-6.86D-07 OVMax= 2.18D-04 Cycle 8 Pass 1 IDiag 1: E= -341.881823249086 Delta-E= -0.000000035399 Rises=F Damp=F DIIS: error= 5.48D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -341.881823249086 IErMin= 8 ErrMin= 5.48D-06 ErrMax= 5.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.79D-10 BMatP= 1.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.352D-04 0.891D-05 0.446D-03 0.432D-02-0.182D-02-0.424D-01 Coeff-Com: -0.313D-01 0.107D+01 Coeff: -0.352D-04 0.891D-05 0.446D-03 0.432D-02-0.182D-02-0.424D-01 Coeff: -0.313D-01 0.107D+01 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=6.22D-07 MaxDP=3.76D-05 DE=-3.54D-08 OVMax= 3.97D-05 Cycle 9 Pass 1 IDiag 1: E= -341.881823250703 Delta-E= -0.000000001617 Rises=F Damp=F DIIS: error= 1.50D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -341.881823250703 IErMin= 9 ErrMin= 1.50D-06 ErrMax= 1.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-11 BMatP= 5.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D-04-0.385D-04-0.165D-03-0.397D-03 0.321D-02 0.592D-02 Coeff-Com: -0.623D-01-0.992D-01 0.115D+01 Coeff: 0.241D-04-0.385D-04-0.165D-03-0.397D-03 0.321D-02 0.592D-02 Coeff: -0.623D-01-0.992D-01 0.115D+01 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=1.17D-07 MaxDP=4.95D-06 DE=-1.62D-09 OVMax= 7.45D-06 Cycle 10 Pass 1 IDiag 1: E= -341.881823250799 Delta-E= -0.000000000096 Rises=F Damp=F DIIS: error= 2.09D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -341.881823250799 IErMin=10 ErrMin= 2.09D-07 ErrMax= 2.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.99D-13 BMatP= 2.78D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-04-0.215D-04 0.140D-04-0.128D-03-0.352D-03 0.112D-02 Coeff-Com: 0.984D-02-0.367D-01-0.120D+00 0.115D+01 Coeff: 0.113D-04-0.215D-04 0.140D-04-0.128D-03-0.352D-03 0.112D-02 Coeff: 0.984D-02-0.367D-01-0.120D+00 0.115D+01 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=2.16D-08 MaxDP=7.16D-07 DE=-9.56D-11 OVMax= 1.34D-06 Cycle 11 Pass 1 IDiag 1: E= -341.881823250801 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 6.09D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -341.881823250801 IErMin=11 ErrMin= 6.09D-08 ErrMax= 6.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-14 BMatP= 9.99D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D-05-0.394D-05 0.974D-05 0.255D-04-0.103D-03-0.176D-03 Coeff-Com: 0.166D-02 0.275D-02-0.273D-01-0.662D-01 0.109D+01 Coeff: 0.182D-05-0.394D-05 0.974D-05 0.255D-04-0.103D-03-0.176D-03 Coeff: 0.166D-02 0.275D-02-0.273D-01-0.662D-01 0.109D+01 Gap= 0.136 Goal= None Shift= 0.000 RMSDP=8.38D-09 MaxDP=5.71D-07 DE=-2.27D-12 OVMax= 4.12D-07 SCF Done: E(ROHF) = -341.881823251 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0001 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 3.418327352573D+02 PE=-8.372137388178D+02 EE= 1.421149344215D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Fri Apr 5 09:16:06 2019, MaxMem= 13421772800 cpu: 25.0 (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= 2.53D-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 5.18D-04 Largest core mixing into a valence orbital is 1.48D-04 Largest valence mixing into a core orbital is 5.42D-04 Largest core mixing into a valence orbital is 1.55D-04 Range of M.O.s used for correlation: 6 96 NBasis= 96 NAE= 9 NBE= 8 NFC= 5 NFV= 0 NROrb= 91 NOA= 4 NOB= 3 NVA= 87 NVB= 88 **** Warning!!: The largest alpha MO coefficient is 0.18186279D+02 **** Warning!!: The largest beta MO coefficient is 0.18670526D+02 Singles contribution to E2= -0.3004489267D-02 Leave Link 801 at Fri Apr 5 09:16:07 2019, MaxMem= 13421772800 cpu: 10.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 4 LenV= 13421330928 LASXX= 368428 LTotXX= 368428 LenRXX= 752096 LTotAB= 383668 MaxLAS= 1500772 LenRXY= 0 NonZer= 1120524 LenScr= 2162688 LnRSAI= 1500772 LnScr1= 2883584 LExtra= 0 Total= 7299140 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 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= 13421330928 LASXX= 282662 LTotXX= 282662 LenRXX= 551878 LTotAB= 269216 MaxLAS= 1125579 LenRXY= 0 NonZer= 834540 LenScr= 1769472 LnRSAI= 1125579 LnScr1= 2162688 LExtra= 0 Total= 5609617 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 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 = 0.9003479520D-02 E2= -0.1769657809D-01 alpha-beta T2 = 0.5115807167D-01 E2= -0.1188549781D+00 beta-beta T2 = 0.3369588757D-02 E2= -0.7010277350D-02 ANorm= 0.1032578771D+01 E2 = -0.1465663228D+00 EUMP2 = -0.34202838957363D+03 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.34188182325D+03 E(PMP2)= -0.34202838957D+03 Leave Link 804 at Fri Apr 5 09:16:07 2019, MaxMem= 13421772800 cpu: 15.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 13421772800. 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=13620323. 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= 4656 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)= 0.26886284D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 3.8449469D-02 conv= 1.00D-05. RLE energy= -0.1425303698 E3= -0.22774162D-01 EROMP3= -0.34205116374D+03 E4(SDQ)= -0.25377341D-02 ROMP4(SDQ)= -0.34205370147D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.14241258 E(Corr)= -342.02423583 NORM(A)= 0.10304365D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 2.0983080D-01 conv= 1.00D-05. RLE energy= -0.1475697427 DE(Corr)= -0.16465148 E(CORR)= -342.04647473 Delta=-2.22D-02 NORM(A)= 0.10329188D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.7530639D-01 conv= 1.00D-05. RLE energy= -0.1601980413 DE(Corr)= -0.16581864 E(CORR)= -342.04764189 Delta=-1.17D-03 NORM(A)= 0.10403212D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 8.5975974D-02 conv= 1.00D-05. RLE energy= -0.1721393687 DE(Corr)= -0.16894302 E(CORR)= -342.05076627 Delta=-3.12D-03 NORM(A)= 0.10488854D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 4.8817707D-03 conv= 1.00D-05. RLE energy= -0.1718181277 DE(Corr)= -0.17197598 E(CORR)= -342.05379923 Delta=-3.03D-03 NORM(A)= 0.10487396D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.6537495D-03 conv= 1.00D-05. RLE energy= -0.1719391937 DE(Corr)= -0.17190665 E(CORR)= -342.05372990 Delta= 6.93D-05 NORM(A)= 0.10488547D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 4.6499530D-04 conv= 1.00D-05. RLE energy= -0.1719420690 DE(Corr)= -0.17193956 E(CORR)= -342.05376281 Delta=-3.29D-05 NORM(A)= 0.10488601D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.6826719D-04 conv= 1.00D-05. RLE energy= -0.1719397171 DE(Corr)= -0.17194059 E(CORR)= -342.05376384 Delta=-1.03D-06 NORM(A)= 0.10488569D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 6.6745035D-05 conv= 1.00D-05. RLE energy= -0.1719393131 DE(Corr)= -0.17193954 E(CORR)= -342.05376279 Delta= 1.04D-06 NORM(A)= 0.10488565D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 2.8102661D-05 conv= 1.00D-05. RLE energy= -0.1719397207 DE(Corr)= -0.17193954 E(CORR)= -342.05376279 Delta=-3.73D-10 NORM(A)= 0.10488569D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 8.1422146D-06 conv= 1.00D-05. RLE energy= -0.1719397540 DE(Corr)= -0.17193970 E(CORR)= -342.05376295 Delta=-1.58D-07 NORM(A)= 0.10488570D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 2.9447154D-06 conv= 1.00D-05. RLE energy= -0.1719397700 DE(Corr)= -0.17193976 E(CORR)= -342.05376301 Delta=-5.82D-08 NORM(A)= 0.10488570D+01 CI/CC converged in 12 iterations to DelEn=-5.82D-08 Conv= 1.00D-07 ErrA1= 2.94D-06 Conv= 1.00D-05 Largest amplitude= 3.60D-02 Time for triples= 6179.92 seconds. T4(CCSD)= -0.61611615D-02 T5(CCSD)= 0.48361105D-04 CCSD(T)= -0.34205987581D+03 Discarding MO integrals. Leave Link 913 at Fri Apr 5 09:20:51 2019, MaxMem= 13421772800 cpu: 6531.1 (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) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) The electronic state is 2-B1. Alpha occ. eigenvalues -- -79.96151 -7.50357 -5.40738 -5.39379 -5.39306 Alpha occ. eigenvalues -- -0.85176 -0.52670 -0.43603 -0.36554 Alpha virt. eigenvalues -- 0.02977 0.05344 0.08128 0.08535 0.09107 Alpha virt. eigenvalues -- 0.13921 0.16520 0.16810 0.19653 0.19925 Alpha virt. eigenvalues -- 0.19935 0.27928 0.30237 0.31470 0.31746 Alpha virt. eigenvalues -- 0.33183 0.33344 0.35603 0.35943 0.51118 Alpha virt. eigenvalues -- 0.51822 0.53723 0.55051 0.56166 0.56796 Alpha virt. eigenvalues -- 0.57291 0.64599 0.69375 0.69581 0.73761 Alpha virt. eigenvalues -- 0.75351 0.75561 0.76263 0.76573 0.86488 Alpha virt. eigenvalues -- 0.94407 0.96140 0.99797 1.01206 1.01329 Alpha virt. eigenvalues -- 1.02086 1.07648 1.08736 1.12195 1.21549 Alpha virt. eigenvalues -- 1.23858 1.41493 1.50401 1.50487 1.51271 Alpha virt. eigenvalues -- 1.56490 1.61331 1.65177 1.66825 1.67485 Alpha virt. eigenvalues -- 1.70179 1.87299 1.87532 1.88398 1.98562 Alpha virt. eigenvalues -- 2.09081 2.12906 2.18687 2.30555 2.35210 Alpha virt. eigenvalues -- 2.53033 2.69367 2.88908 3.32456 3.46561 Alpha virt. eigenvalues -- 3.89881 3.94830 3.96915 4.02734 4.14694 Alpha virt. eigenvalues -- 4.21359 4.23663 4.41508 4.41893 4.46485 Alpha virt. eigenvalues -- 4.46818 4.48857 4.56516 4.73829 4.74447 Alpha virt. eigenvalues -- 5.24240 6.66104 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -79.96151 -7.50357 -5.40738 -5.39379 -5.39306 1 1 P 1S 1.00103 -0.27256 0.00000 -0.00162 0.00000 2 2S -0.00326 0.99331 0.00000 0.00721 0.00000 3 3S 0.00063 -0.01059 0.00000 -0.00016 0.00000 4 4S -0.00095 0.06220 0.00000 -0.00234 0.00000 5 5S -0.00059 0.00589 0.00000 0.00282 0.00000 6 6S -0.00002 -0.00035 0.00000 -0.00050 0.00000 7 7PX 0.00000 0.00000 0.00000 0.00000 0.96046 8 7PY 0.00000 0.00000 0.96056 0.00000 0.00000 9 7PZ -0.00009 -0.00472 0.00000 0.96127 0.00000 10 8PX 0.00000 0.00000 0.00000 0.00000 -0.00551 11 8PY 0.00000 0.00000 -0.00562 0.00000 0.00000 12 8PZ -0.00014 0.00179 0.00000 -0.00491 0.00000 13 9PX 0.00000 0.00000 0.00000 0.00000 0.07838 14 9PY 0.00000 0.00000 0.07837 0.00000 0.00000 15 9PZ 0.00008 -0.00189 0.00000 0.07676 0.00000 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00160 17 10PY 0.00000 0.00000 -0.00065 0.00000 0.00000 18 10PZ 0.00021 -0.00145 0.00000 0.00025 0.00000 19 11PX 0.00000 0.00000 0.00000 0.00000 -0.00057 20 11PY 0.00000 0.00000 -0.00052 0.00000 0.00000 21 11PZ 0.00000 0.00008 0.00000 -0.00016 0.00000 22 12D 0 0.00003 -0.00018 0.00000 0.00210 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00185 24 12D-1 0.00000 0.00000 0.00298 0.00000 0.00000 25 12D+2 0.00000 0.00019 0.00000 -0.00003 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 13D 0 0.00000 -0.00031 0.00000 -0.00110 0.00000 28 13D+1 0.00000 0.00000 0.00000 0.00000 -0.00089 29 13D-1 0.00000 0.00000 -0.00135 0.00000 0.00000 30 13D+2 0.00000 0.00011 0.00000 0.00012 0.00000 31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 32 14D 0 -0.00003 0.00012 0.00000 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0.00049 0.00003 0.00045 71 9D-1 0.00053 0.00026 0.00026 0.00000 72 9D+2 -0.00035 -0.00017 -0.00017 0.00000 73 9D-2 0.00037 0.00033 0.00004 0.00028 74 3 H 1S 0.23653 0.11827 0.11827 0.00000 75 2S 0.51424 0.25712 0.25712 0.00000 76 3S 0.17453 0.08727 0.08727 0.00000 77 4S 0.00662 0.00331 0.00331 0.00000 78 5PX 0.00049 0.00049 0.00000 0.00049 79 5PY 0.00218 0.00109 0.00109 0.00000 80 5PZ 0.00228 0.00114 0.00114 0.00000 81 6PX 0.00562 0.00559 0.00003 0.00556 82 6PY 0.00743 0.00372 0.00372 0.00000 83 6PZ 0.00746 0.00373 0.00373 0.00000 84 7PX 0.00043 0.00041 0.00002 0.00040 85 7PY -0.00444 -0.00222 -0.00222 0.00000 86 7PZ -0.00329 -0.00165 -0.00165 0.00000 87 8D 0 0.00021 0.00010 0.00010 0.00000 88 8D+1 0.00011 0.00011 0.00000 0.00011 89 8D-1 0.00036 0.00018 0.00018 0.00000 90 8D+2 0.00024 0.00012 0.00012 0.00000 91 8D-2 0.00012 0.00012 0.00000 0.00012 92 9D 0 0.00055 0.00028 0.00028 0.00000 93 9D+1 0.00052 0.00049 0.00003 0.00045 94 9D-1 0.00053 0.00026 0.00026 0.00000 95 9D+2 -0.00035 -0.00017 -0.00017 0.00000 96 9D-2 0.00037 0.00033 0.00004 0.00028 Condensed to atoms (all electrons): 1 2 3 1 P 14.373330 0.360590 0.360590 2 H 0.360590 0.607251 -0.015096 3 H 0.360590 -0.015096 0.607251 Atomic-Atomic Spin Densities. 1 2 3 1 P 0.971186 0.006985 0.006985 2 H 0.006985 0.000408 0.000029 3 H 0.006985 0.000029 0.000408 Mulliken charges and spin densities: 1 2 1 P -0.094510 0.985155 2 H 0.047255 0.007422 3 H 0.047255 0.007422 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): = 47.3541 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.6368 Tot= 0.6368 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.3578 YY= -14.1206 ZZ= -15.7734 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2738 YY= 0.9633 ZZ= -0.6895 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2021 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4335 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1360 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24.2674 YYYY= -30.8068 ZZZZ= -34.7494 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.4089 XXZZ= -10.0148 YYZZ= -10.0722 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.138424588818D+01 E-N=-8.372137383982D+02 KE= 3.418327352573D+02 Symmetry A1 KE= 2.794139866022D+02 Symmetry A2 KE= 3.948765170000D-32 Symmetry B1 KE= 3.083777553814D+01 Symmetry B2 KE= 3.158097311694D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -79.961515 106.215066 2 (A1)--O -7.503569 15.863634 3 (B2)--O -5.407376 14.768986 4 (A1)--O -5.393791 14.786010 5 (B1)--O -5.393065 14.766442 6 (A1)--O -0.851759 1.503682 7 (B2)--O -0.526700 1.021500 8 (A1)--O -0.436032 1.338602 9 (B1)--O -0.365543 1.304891 10 (A1)--V 0.029769 0.084465 11 (B2)--V 0.053439 0.076805 12 (A1)--V 0.081283 0.142891 13 (B1)--V 0.085355 0.170719 14 (B2)--V 0.091069 0.176668 15 (A1)--V 0.139211 0.407106 16 (B2)--V 0.165202 0.623304 17 (A1)--V 0.168102 0.373435 18 (A1)--V 0.196534 0.290938 19 (A2)--V 0.199253 0.286740 20 (B1)--V 0.199348 0.287389 21 (B2)--V 0.279281 0.422204 22 (A1)--V 0.302366 0.423258 23 (B2)--V 0.314699 0.414737 24 (A1)--V 0.317456 0.441364 25 (A2)--V 0.331831 0.350747 26 (B1)--V 0.333436 0.420496 27 (B2)--V 0.356026 0.565125 28 (A1)--V 0.359428 0.929967 29 (B1)--V 0.511183 1.181967 30 (A1)--V 0.518217 0.783361 31 (B2)--V 0.537232 1.015682 32 (A1)--V 0.550507 1.117632 33 (A2)--V 0.561655 0.960919 34 (A1)--V 0.567956 1.057608 35 (B1)--V 0.572906 0.971714 36 (B1)--V 0.645989 0.712635 37 (B2)--V 0.693754 0.912573 38 (A1)--V 0.695807 0.962859 39 (B2)--V 0.737614 0.866982 40 (A1)--V 0.753506 0.910459 41 (B1)--V 0.755614 0.865008 42 (A2)--V 0.762631 0.852562 43 (B2)--V 0.765726 1.211882 44 (A1)--V 0.864883 1.718968 45 (A1)--V 0.944070 1.381901 46 (B2)--V 0.961403 1.127880 47 (B2)--V 0.997972 1.071650 48 (A2)--V 1.012059 1.071996 49 (B1)--V 1.013289 1.075968 50 (A1)--V 1.020858 1.130497 51 (A2)--V 1.076479 1.177187 52 (B1)--V 1.087365 1.193577 53 (A1)--V 1.121953 1.261449 54 (B2)--V 1.215495 1.502997 55 (B2)--V 1.238582 1.670398 56 (A1)--V 1.414935 2.439394 57 (B2)--V 1.504007 1.819371 58 (A2)--V 1.504875 1.742805 59 (B1)--V 1.512708 2.047753 60 (A1)--V 1.564897 2.044186 61 (A1)--V 1.613313 2.449596 62 (B2)--V 1.651767 2.384815 63 (A2)--V 1.668245 2.733045 64 (B1)--V 1.674851 2.741800 65 (A1)--V 1.701790 2.665554 66 (B1)--V 1.872991 2.360365 67 (A1)--V 1.875322 2.678404 68 (B2)--V 1.883977 2.622028 69 (B1)--V 1.985617 3.161818 70 (A1)--V 2.090806 3.743544 71 (B2)--V 2.129063 2.727644 72 (A2)--V 2.186866 2.657225 73 (A1)--V 2.305554 3.061163 74 (B2)--V 2.352100 3.781299 75 (B1)--V 2.530330 7.182951 76 (A1)--V 2.693674 6.964698 77 (B2)--V 2.889084 6.326889 78 (A1)--V 3.324564 5.388593 79 (B2)--V 3.465610 6.064380 80 (A2)--V 3.898809 4.177306 81 (B2)--V 3.948298 4.252481 82 (A1)--V 3.969154 4.321060 83 (B1)--V 4.027341 4.314315 84 (B2)--V 4.146944 4.495516 85 (B1)--V 4.213590 4.624025 86 (A2)--V 4.236625 4.614012 87 (A1)--V 4.415076 5.053119 88 (B1)--V 4.418927 5.008606 89 (A2)--V 4.464850 5.033368 90 (A1)--V 4.468178 5.992459 91 (B2)--V 4.488574 5.080563 92 (A1)--V 4.565160 5.071975 93 (B2)--V 4.738286 5.487106 94 (A1)--V 4.744472 6.826910 95 (B2)--V 5.242399 6.039337 96 (A1)--V 6.661037 11.317502 Total kinetic energy from orbitals= 3.431376261894D+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 2.519086 -1.259254 -1.259832 2 Atom 0.006098 -0.001520 -0.004578 3 Atom 0.006098 -0.001520 -0.004578 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 -0.026640 3 Atom 0.000000 0.000000 0.026640 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -1.2598 -272.355 -97.183 -90.848 0.0000 0.0000 1.0000 1 P(31) Bbb -1.2593 -272.230 -97.139 -90.806 0.0000 1.0000 0.0000 Bcc 2.5191 544.586 194.322 181.654 1.0000 0.0000 0.0000 Baa -0.0297 -15.864 -5.661 -5.292 0.0000 0.6865 0.7271 2 H(1) Bbb 0.0061 3.254 1.161 1.085 1.0000 0.0000 0.0000 Bcc 0.0236 12.610 4.500 4.206 0.0000 0.7271 -0.6865 Baa -0.0297 -15.864 -5.661 -5.292 0.0000 -0.6865 0.7271 3 H(1) Bbb 0.0061 3.254 1.161 1.085 1.0000 0.0000 0.0000 Bcc 0.0236 12.610 4.500 4.206 0.0000 0.7271 0.6865 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Apr 5 09:20:51 2019, MaxMem= 13421772800 cpu: 9.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\H2P1(2)\LOOS\05-Apr-2 019\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,2\P\X,1,1.\H,1 ,1.42692167,2,45.79311753\H,1,1.42692167,2,45.79311753,3,180.,0\\Versi on=ES64L-G09RevD.01\State=2-B1\HF=-341.8818233\MP2=-342.0283896\MP3=-3 42.0511637\PUHF=-341.8818233\PMP2-0=-342.0283896\MP4SDQ=-342.0537015\C CSD=-342.053763\CCSD(T)=-342.0598758\RMSD=8.378e-09\PG=C02V [C2(P1),SG V(H2)]\\@ IF NO USE IS MADE OF THE LABOR OF PAST AGES, THE WORLD MUST REMAIN ALWAYS IN THE INFANCY OF KNOWLEDGE. -- CICERO Job cpu time: 0 days 1 hours 50 minutes 11.2 seconds. File lengths (MBytes): RWF= 98 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 5 09:20:51 2019.