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/42958/Gau-111988.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 111989. 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 4-Apr-2019 ****************************************** %nproc=24 Will use up to 24 processors via shared memory. %mem=100GB ----------------------------------------- #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint ----------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Thu Apr 4 19:24:17 2019, MaxMem= 13421772800 cpu: 1.9 (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 Thu Apr 4 19:24:18 2019, MaxMem= 13421772800 cpu: 1.3 (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 Thu Apr 4 19:24:18 2019, MaxMem= 13421772800 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 10 primitive shells out of 67 were deleted. AO basis set (Overlap normalization): Atom P1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.221191969699 0.9484000000D+05 0.2552359878D-03 0.1422000000D+05 0.1979823882D-02 0.3236000000D+04 0.1026485203D-01 0.9171000000D+03 0.4143747364D-01 0.2995000000D+03 0.1318300687D+00 0.1081000000D+03 0.3082722231D+00 0.4218000000D+02 0.4198812898D+00 0.1728000000D+02 0.2224305272D+00 0.4858000000D+01 0.1841567602D-01 Atom P1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.221191969699 0.3236000000D+04 -0.5968380732D-04 0.9171000000D+03 -0.1893137803D-03 0.2995000000D+03 -0.3531267320D-02 0.1081000000D+03 -0.1578691497D-01 0.4218000000D+02 -0.8178538072D-01 0.1728000000D+02 -0.5315517357D-01 0.4858000000D+01 0.5091508541D+00 0.1818000000D+01 0.5935962500D+00 Atom P1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.221191969699 0.3236000000D+04 -0.4939578343D-05 0.9171000000D+03 0.1847442598D-04 0.1081000000D+03 0.1007488212D-02 0.4218000000D+02 0.3104108700D-02 0.1728000000D+02 0.7609426376D-02 0.4858000000D+01 -0.9223370252D-01 0.1818000000D+01 -0.3856048195D+00 0.3372000000D+00 0.1196823700D+01 Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.221191969699 0.1232000000D+00 0.1000000000D+01 Atom P1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.221191969699 0.4170000000D-01 0.1000000000D+01 Atom P1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.221191969699 0.3705000000D+03 0.3971948121D-02 0.8733000000D+02 0.3040942277D-01 0.2759000000D+02 0.1303107929D+00 0.1000000000D+02 0.3294093415D+00 0.3825000000D+01 0.4602762565D+00 0.1494000000D+01 0.2528480381D+00 Atom P1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.221191969699 0.8733000000D+02 0.4203417805D-03 0.2759000000D+02 -0.2170318972D-02 0.1000000000D+02 0.4277732466D-04 0.3825000000D+01 -0.4223986262D-01 0.1494000000D+01 0.9232244981D-01 0.3921000000D+00 0.9549145721D+00 Atom P1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.221191969699 0.1186000000D+00 0.1000000000D+01 Atom P1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.221191969699 0.3430000000D-01 0.1000000000D+01 Atom P1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.221191969699 0.3730000000D+00 0.1000000000D+01 Atom P1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.221191969699 0.1130000000D+00 0.1000000000D+01 Atom H2 Shell 12 S 3 bf 28 - 28 0.000000000000 1.932917291972 -1.658939772743 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H2 Shell 13 S 1 bf 29 - 29 0.000000000000 1.932917291972 -1.658939772743 0.1220000000D+00 0.1000000000D+01 Atom H2 Shell 14 S 1 bf 30 - 30 0.000000000000 1.932917291972 -1.658939772743 0.2974000000D-01 0.1000000000D+01 Atom H2 Shell 15 P 1 bf 31 - 33 0.000000000000 1.932917291972 -1.658939772743 0.7270000000D+00 0.1000000000D+01 Atom H2 Shell 16 P 1 bf 34 - 36 0.000000000000 1.932917291972 -1.658939772743 0.1410000000D+00 0.1000000000D+01 Atom H3 Shell 17 S 3 bf 37 - 37 0.000000000000 -1.932917291972 -1.658939772743 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H3 Shell 18 S 1 bf 38 - 38 0.000000000000 -1.932917291972 -1.658939772743 0.1220000000D+00 0.1000000000D+01 Atom H3 Shell 19 S 1 bf 39 - 39 0.000000000000 -1.932917291972 -1.658939772743 0.2974000000D-01 0.1000000000D+01 Atom H3 Shell 20 P 1 bf 40 - 42 0.000000000000 -1.932917291972 -1.658939772743 0.7270000000D+00 0.1000000000D+01 Atom H3 Shell 21 P 1 bf 43 - 45 0.000000000000 -1.932917291972 -1.658939772743 0.1410000000D+00 0.1000000000D+01 There are 22 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 13 symmetry adapted cartesian basis functions of B2 symmetry. There are 20 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. 45 basis functions, 103 primitive gaussians, 47 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 Thu Apr 4 19:24:18 2019, MaxMem= 13421772800 cpu: 0.9 (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= 45 RedAO= T EigKep= 7.69D-04 NBF= 20 4 8 13 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 8 13 Leave Link 302 at Thu Apr 4 19:24:18 2019, MaxMem= 13421772800 cpu: 3.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Apr 4 19:24:18 2019, MaxMem= 13421772800 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.97D-02 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 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= -341.532461745388 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) The electronic state of the initial guess is 2-B1. Leave Link 401 at Thu Apr 4 19:24:18 2019, MaxMem= 13421772800 cpu: 4.0 (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=1419662. IVT= 26779 IEndB= 26779 NGot= 13421772800 MDV= 13421457157 LenX= 13421457157 LenY= 13421454507 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= 1035 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -341.854458089320 DIIS: error= 3.27D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -341.854458089320 IErMin= 1 ErrMin= 3.27D-02 ErrMax= 3.27D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-02 BMatP= 3.20D-02 IDIUse=3 WtCom= 6.73D-01 WtEn= 3.27D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.187 Goal= None Shift= 0.000 GapD= 0.187 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.95D-03 MaxDP=8.75D-02 OVMax= 5.18D-02 Cycle 2 Pass 1 IDiag 1: E= -341.861309073197 Delta-E= -0.006850983877 Rises=F Damp=T DIIS: error= 1.64D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -341.861309073197 IErMin= 2 ErrMin= 1.64D-02 ErrMax= 1.64D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.43D-03 BMatP= 3.20D-02 IDIUse=3 WtCom= 8.36D-01 WtEn= 1.64D-01 Coeff-Com: -0.101D+01 0.201D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.846D+00 0.185D+01 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=2.84D-03 MaxDP=4.20D-02 DE=-6.85D-03 OVMax= 4.16D-02 Cycle 3 Pass 1 IDiag 1: E= -341.868726457486 Delta-E= -0.007417384288 Rises=F Damp=F DIIS: error= 3.95D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -341.868726457486 IErMin= 3 ErrMin= 3.95D-03 ErrMax= 3.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-04 BMatP= 8.43D-03 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.95D-02 Coeff-Com: -0.422D+00 0.803D+00 0.619D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.405D+00 0.772D+00 0.634D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=8.70D-04 MaxDP=3.00D-02 DE=-7.42D-03 OVMax= 2.93D-02 Cycle 4 Pass 1 IDiag 1: E= -341.869246999191 Delta-E= -0.000520541705 Rises=F Damp=F DIIS: error= 1.61D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -341.869246999191 IErMin= 4 ErrMin= 1.61D-03 ErrMax= 1.61D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-05 BMatP= 2.27D-04 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.61D-02 Coeff-Com: -0.673D-01 0.127D+00-0.201D+00 0.114D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.662D-01 0.125D+00-0.198D+00 0.114D+01 Gap= 0.143 Goal= None Shift= 0.000 RMSDP=2.83D-04 MaxDP=8.95D-03 DE=-5.21D-04 OVMax= 8.29D-03 Cycle 5 Pass 1 IDiag 1: E= -341.869307256679 Delta-E= -0.000060257489 Rises=F Damp=F DIIS: error= 4.41D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -341.869307256679 IErMin= 5 ErrMin= 4.41D-04 ErrMax= 4.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-06 BMatP= 2.54D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.41D-03 Coeff-Com: 0.177D-01-0.349D-01-0.111D+00-0.571D-02 0.113D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.177D-01-0.348D-01-0.111D+00-0.568D-02 0.113D+01 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=1.43D-04 MaxDP=3.34D-03 DE=-6.03D-05 OVMax= 4.56D-03 Cycle 6 Pass 1 IDiag 1: E= -341.869315313024 Delta-E= -0.000008056344 Rises=F Damp=F DIIS: error= 6.78D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -341.869315313024 IErMin= 6 ErrMin= 6.78D-05 ErrMax= 6.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 2.77D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-02 0.349D-02 0.462D-01-0.536D-01-0.190D+00 0.120D+01 Coeff: -0.175D-02 0.349D-02 0.462D-01-0.536D-01-0.190D+00 0.120D+01 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=3.02D-05 MaxDP=9.54D-04 DE=-8.06D-06 OVMax= 7.05D-04 Cycle 7 Pass 1 IDiag 1: E= -341.869315592403 Delta-E= -0.000000279379 Rises=F Damp=F DIIS: error= 1.28D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -341.869315592403 IErMin= 7 ErrMin= 1.28D-05 ErrMax= 1.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-09 BMatP= 1.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.747D-03-0.135D-02-0.166D-02 0.178D-02-0.218D-01 0.138D-01 Coeff-Com: 0.101D+01 Coeff: 0.747D-03-0.135D-02-0.166D-02 0.178D-02-0.218D-01 0.138D-01 Coeff: 0.101D+01 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=5.51D-06 MaxDP=1.70D-04 DE=-2.79D-07 OVMax= 1.51D-04 Cycle 8 Pass 1 IDiag 1: E= -341.869315605046 Delta-E= -0.000000012643 Rises=F Damp=F DIIS: error= 4.00D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -341.869315605046 IErMin= 8 ErrMin= 4.00D-06 ErrMax= 4.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-10 BMatP= 3.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-03-0.267D-03-0.204D-02 0.365D-02 0.945D-02-0.671D-01 Coeff-Com: -0.531D-01 0.111D+01 Coeff: 0.120D-03-0.267D-03-0.204D-02 0.365D-02 0.945D-02-0.671D-01 Coeff: -0.531D-01 0.111D+01 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=2.58D-05 DE=-1.26D-08 OVMax= 2.23D-05 Cycle 9 Pass 1 IDiag 1: E= -341.869315605859 Delta-E= -0.000000000813 Rises=F Damp=F DIIS: error= 9.02D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -341.869315605859 IErMin= 9 ErrMin= 9.02D-07 ErrMax= 9.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-11 BMatP= 2.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.310D-04-0.554D-04 0.165D-03-0.839D-04 0.404D-03 0.460D-02 Coeff-Com: -0.384D-01-0.136D+00 0.117D+01 Coeff: 0.310D-04-0.554D-04 0.165D-03-0.839D-04 0.404D-03 0.460D-02 Coeff: -0.384D-01-0.136D+00 0.117D+01 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=2.48D-07 MaxDP=4.11D-06 DE=-8.13D-10 OVMax= 4.55D-06 Cycle 10 Pass 1 IDiag 1: E= -341.869315605896 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 1.68D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -341.869315605896 IErMin=10 ErrMin= 1.68D-07 ErrMax= 1.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-13 BMatP= 1.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-04-0.243D-04 0.481D-04-0.977D-04-0.233D-03 0.176D-02 Coeff-Com: 0.546D-02-0.233D-01-0.111D+00 0.113D+01 Coeff: 0.127D-04-0.243D-04 0.481D-04-0.977D-04-0.233D-03 0.176D-02 Coeff: 0.546D-02-0.233D-01-0.111D+00 0.113D+01 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=3.21D-08 MaxDP=7.15D-07 DE=-3.63D-11 OVMax= 8.69D-07 Cycle 11 Pass 1 IDiag 1: E= -341.869315605897 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 5.15D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -341.869315605897 IErMin=11 ErrMin= 5.15D-08 ErrMax= 5.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-14 BMatP= 3.68D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-05-0.219D-05-0.133D-04 0.349D-04 0.554D-04-0.483D-03 Coeff-Com: 0.268D-03 0.681D-02-0.120D-01-0.222D+00 0.123D+01 Coeff: 0.101D-05-0.219D-05-0.133D-04 0.349D-04 0.554D-04-0.483D-03 Coeff: 0.268D-03 0.681D-02-0.120D-01-0.222D+00 0.123D+01 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=1.25D-08 MaxDP=4.31D-07 DE=-1.14D-12 OVMax= 3.73D-07 Cycle 12 Pass 1 IDiag 1: E= -341.869315605896 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 4.36D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -341.869315605897 IErMin=12 ErrMin= 4.36D-09 ErrMax= 4.36D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-16 BMatP= 2.90D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-06 0.271D-06 0.220D-05-0.479D-05-0.809D-05 0.761D-04 Coeff-Com: -0.107D-03-0.164D-02 0.628D-02 0.328D-01-0.315D+00 0.128D+01 Coeff: -0.112D-06 0.271D-06 0.220D-05-0.479D-05-0.809D-05 0.761D-04 Coeff: -0.107D-03-0.164D-02 0.628D-02 0.328D-01-0.315D+00 0.128D+01 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=1.77D-09 MaxDP=5.97D-08 DE= 5.12D-13 OVMax= 4.87D-08 SCF Done: E(ROHF) = -341.869315606 A.U. after 12 cycles NFock= 12 Conv=0.18D-08 -V/T= 2.0003 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 3.417615674297D+02 PE=-8.370610104410D+02 EE= 1.420458815172D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Thu Apr 4 19:24:19 2019, MaxMem= 13421772800 cpu: 10.8 (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= 2.97D-02 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 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 3.54D-04 Largest core mixing into a valence orbital is 1.56D-04 Largest valence mixing into a core orbital is 3.78D-04 Largest core mixing into a valence orbital is 1.64D-04 Range of M.O.s used for correlation: 6 45 NBasis= 45 NAE= 9 NBE= 8 NFC= 5 NFV= 0 NROrb= 40 NOA= 4 NOB= 3 NVA= 36 NVB= 37 **** Warning!!: The largest alpha MO coefficient is 0.21069405D+02 **** Warning!!: The largest beta MO coefficient is 0.20645241D+02 Singles contribution to E2= -0.2736218608D-02 Leave Link 801 at Thu Apr 4 19:24:19 2019, MaxMem= 13421772800 cpu: 4.1 (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= 13421555804 LASXX= 30213 LTotXX= 30213 LenRXX= 63640 LTotAB= 33427 MaxLAS= 134400 LenRXY= 0 NonZer= 93853 LenScr= 720896 LnRSAI= 134400 LnScr1= 720896 LExtra= 0 Total= 1639832 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= 13421555804 LASXX= 23836 LTotXX= 23836 LenRXX= 45274 LTotAB= 21438 MaxLAS= 100800 LenRXY= 0 NonZer= 69110 LenScr= 720896 LnRSAI= 100800 LnScr1= 720896 LExtra= 0 Total= 1587866 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 = 0.8085925354D-02 E2= -0.1495271830D-01 alpha-beta T2 = 0.4506239810D-01 E2= -0.9507395770D-01 beta-beta T2 = 0.3060439055D-02 E2= -0.6000470661D-02 ANorm= 0.1028919018D+01 E2 = -0.1187633653D+00 EUMP2 = -0.34198807897116D+03 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.34186931561D+03 E(PMP2)= -0.34198807897D+03 Leave Link 804 at Thu Apr 4 19:24:19 2019, MaxMem= 13421772800 cpu: 4.7 (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=1360839. 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= 1035 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)= 0.25340803D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.9734086D-02 conv= 1.00D-05. RLE energy= -0.1159079141 E3= -0.22435558D-01 EROMP3= -0.34201051453D+03 E4(SDQ)= -0.33721103D-02 ROMP4(SDQ)= -0.34201388664D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.11583499 E(Corr)= -341.98515059 NORM(A)= 0.10273238D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 2.0964050D-01 conv= 1.00D-05. RLE energy= -0.1218099552 DE(Corr)= -0.13780587 E(CORR)= -342.00712147 Delta=-2.20D-02 NORM(A)= 0.10302780D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.6882534D-01 conv= 1.00D-05. RLE energy= -0.1295287215 DE(Corr)= -0.13915082 E(CORR)= -342.00846643 Delta=-1.34D-03 NORM(A)= 0.10347966D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.1286963D-01 conv= 1.00D-05. RLE energy= -0.1449782164 DE(Corr)= -0.14112307 E(CORR)= -342.01043868 Delta=-1.97D-03 NORM(A)= 0.10454889D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 4.1895092D-03 conv= 1.00D-05. RLE energy= -0.1466691393 DE(Corr)= -0.14495057 E(CORR)= -342.01426618 Delta=-3.83D-03 NORM(A)= 0.10468381D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.2504739D-02 conv= 1.00D-05. RLE energy= -0.1449227129 DE(Corr)= -0.14535669 E(CORR)= -342.01467229 Delta=-4.06D-04 NORM(A)= 0.10455201D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 5.4465891D-04 conv= 1.00D-05. RLE energy= -0.1449624095 DE(Corr)= -0.14494372 E(CORR)= -342.01425932 Delta= 4.13D-04 NORM(A)= 0.10455592D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 2.1436474D-04 conv= 1.00D-05. RLE energy= -0.1449532644 DE(Corr)= -0.14495508 E(CORR)= -342.01427069 Delta=-1.14D-05 NORM(A)= 0.10455498D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 6.0740734D-05 conv= 1.00D-05. RLE energy= -0.1449516566 DE(Corr)= -0.14495212 E(CORR)= -342.01426773 Delta= 2.97D-06 NORM(A)= 0.10455481D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 2.4826486D-05 conv= 1.00D-05. RLE energy= -0.1449517410 DE(Corr)= -0.14495174 E(CORR)= -342.01426734 Delta= 3.83D-07 NORM(A)= 0.10455478D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.0105999D-05 conv= 1.00D-05. RLE energy= -0.1449518209 DE(Corr)= -0.14495174 E(CORR)= -342.01426735 Delta=-2.80D-09 NORM(A)= 0.10455480D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 3.0485032D-06 conv= 1.00D-05. RLE energy= -0.1449517995 DE(Corr)= -0.14495180 E(CORR)= -342.01426741 Delta=-6.06D-08 NORM(A)= 0.10455480D+01 CI/CC converged in 12 iterations to DelEn=-6.06D-08 Conv= 1.00D-07 ErrA1= 3.05D-06 Conv= 1.00D-05 Largest amplitude= 4.67D-02 Time for triples= 840.39 seconds. T4(CCSD)= -0.38264955D-02 T5(CCSD)= 0.26224360D-04 CCSD(T)= -0.34201806768D+03 Discarding MO integrals. Leave Link 913 at Thu Apr 4 19:25:03 2019, MaxMem= 13421772800 cpu: 1005.3 (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) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) The electronic state is 2-B1. Alpha occ. eigenvalues -- -79.96819 -7.50868 -5.41275 -5.39942 -5.39838 Alpha occ. eigenvalues -- -0.85385 -0.52569 -0.43525 -0.36574 Alpha virt. eigenvalues -- 0.03656 0.06995 0.09876 0.09934 0.10276 Alpha virt. eigenvalues -- 0.16565 0.20293 0.20458 0.26016 0.26240 Alpha virt. eigenvalues -- 0.26406 0.39442 0.39969 0.47400 0.47859 Alpha virt. eigenvalues -- 0.47975 0.48609 0.54361 0.57175 0.71265 Alpha virt. eigenvalues -- 0.76126 0.80491 0.82017 0.86523 0.87247 Alpha virt. eigenvalues -- 0.87834 0.99736 1.08062 1.24575 1.29837 Alpha virt. eigenvalues -- 1.79835 1.87319 1.91960 2.00017 2.29464 Alpha virt. eigenvalues -- 2.32167 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -79.96819 -7.50868 -5.41275 -5.39942 -5.39838 1 1 P 1S 1.00108 -0.26996 0.00000 -0.00195 0.00000 2 2S -0.00374 1.03668 0.00000 0.00711 0.00000 3 3S 0.00116 0.04192 0.00000 -0.00207 0.00000 4 4S -0.00328 -0.06701 0.00000 0.00270 0.00000 5 5S -0.00024 -0.00252 0.00000 0.00110 0.00000 6 6PX 0.00000 0.00000 0.00000 0.00000 0.99429 7 6PY 0.00000 0.00000 0.99430 0.00000 0.00000 8 6PZ -0.00006 -0.00633 0.00000 0.99462 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 0.01844 10 7PY 0.00000 0.00000 0.01859 0.00000 0.00000 11 7PZ -0.00004 -0.00228 0.00000 0.01729 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 -0.00332 13 8PY 0.00000 0.00000 -0.00624 0.00000 0.00000 14 8PZ 0.00132 0.02577 0.00000 -0.00433 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00079 16 9PY 0.00000 0.00000 0.00090 0.00000 0.00000 17 9PZ 0.00005 0.00070 0.00000 0.00015 0.00000 18 10D 0 0.00000 0.00000 0.00000 -0.00062 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00048 20 10D-1 0.00000 0.00000 -0.00093 0.00000 0.00000 21 10D+2 0.00000 -0.00004 0.00000 0.00011 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 -0.00019 -0.00372 0.00000 0.00120 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00070 25 11D-1 0.00000 0.00000 0.00197 0.00000 0.00000 26 11D+2 0.00024 0.00453 0.00000 -0.00020 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 H 1S -0.00003 -0.00023 0.00010 -0.00038 0.00000 29 2S 0.00157 0.02978 0.00375 -0.00190 0.00000 30 3S 0.00003 -0.00003 -0.00110 -0.00008 0.00000 31 4PX 0.00000 0.00000 0.00000 0.00000 -0.00013 32 4PY 0.00004 0.00048 -0.00008 0.00009 0.00000 33 4PZ -0.00004 -0.00056 0.00002 -0.00028 0.00000 34 5PX 0.00000 0.00000 0.00000 0.00000 0.00056 35 5PY -0.00043 -0.00792 0.00005 0.00038 0.00000 36 5PZ 0.00036 0.00633 0.00056 0.00047 0.00000 37 3 H 1S -0.00003 -0.00023 -0.00010 -0.00038 0.00000 38 2S 0.00157 0.02978 -0.00375 -0.00190 0.00000 39 3S 0.00003 -0.00003 0.00110 -0.00008 0.00000 40 4PX 0.00000 0.00000 0.00000 0.00000 -0.00013 41 4PY -0.00004 -0.00048 -0.00008 -0.00009 0.00000 42 4PZ -0.00004 -0.00056 -0.00002 -0.00028 0.00000 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00056 44 5PY 0.00043 0.00792 0.00005 -0.00038 0.00000 45 5PZ 0.00036 0.00633 -0.00056 0.00047 0.00000 6 7 8 9 10 (A1)--O (B2)--O (A1)--O (B1)--O (A1)--V Eigenvalues -- -0.85385 -0.52569 -0.43525 -0.36574 0.03656 1 1 P 1S 0.06289 0.00000 0.03241 0.00000 0.01224 2 2S -0.24279 0.00000 -0.12760 0.00000 -0.05361 3 3S 0.42862 0.00000 0.23711 0.00000 0.08307 4 4S 0.39871 0.00000 0.40892 0.00000 0.68196 5 5S -0.00048 0.00000 0.06798 0.00000 2.87973 6 6PX 0.00000 0.00000 0.00000 -0.23540 0.00000 7 6PY 0.00000 -0.17189 0.00000 0.00000 0.00000 8 6PZ 0.04984 0.00000 -0.18906 0.00000 0.02246 9 7PX 0.00000 0.00000 0.00000 0.54238 0.00000 10 7PY 0.00000 0.36313 0.00000 0.00000 0.00000 11 7PZ -0.08916 0.00000 0.41607 0.00000 -0.04791 12 8PX 0.00000 0.00000 0.00000 0.55848 0.00000 13 8PY 0.00000 0.29651 0.00000 0.00000 0.00000 14 8PZ -0.04978 0.00000 0.32203 0.00000 -0.56588 15 9PX 0.00000 0.00000 0.00000 0.05032 0.00000 16 9PY 0.00000 -0.01243 0.00000 0.00000 0.00000 17 9PZ 0.00174 0.00000 0.01893 0.00000 -0.89508 18 10D 0 0.00977 0.00000 -0.02545 0.00000 -0.00332 19 10D+1 0.00000 0.00000 0.00000 -0.01617 0.00000 20 10D-1 0.00000 -0.09655 0.00000 0.00000 0.00000 21 10D+2 -0.01775 0.00000 0.03194 0.00000 0.00238 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00484 0.00000 -0.01294 0.00000 0.12068 24 11D+1 0.00000 0.00000 0.00000 -0.02072 0.00000 25 11D-1 0.00000 -0.04561 0.00000 0.00000 0.00000 26 11D+2 -0.00335 0.00000 0.00947 0.00000 -0.11897 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 H 1S 0.20726 0.31187 -0.19390 0.00000 0.00406 29 2S 0.02347 0.07666 -0.13943 0.00000 -0.67537 30 3S 0.00395 0.02836 -0.01345 0.00000 -1.73056 31 4PX 0.00000 0.00000 0.00000 0.01312 0.00000 32 4PY -0.01682 -0.00871 0.01058 0.00000 -0.00646 33 4PZ 0.01566 0.01577 -0.00132 0.00000 0.00554 34 5PX 0.00000 0.00000 0.00000 -0.00298 0.00000 35 5PY 0.00568 0.01495 0.00799 0.00000 0.16880 36 5PZ -0.00466 -0.01566 -0.00790 0.00000 -0.11049 37 3 H 1S 0.20726 -0.31187 -0.19390 0.00000 0.00406 38 2S 0.02347 -0.07666 -0.13943 0.00000 -0.67537 39 3S 0.00395 -0.02836 -0.01345 0.00000 -1.73056 40 4PX 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 5PY -0.00001 0.00000 0.00321 0.00239 0.00024 45 5PZ 0.00001 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PX 0.00017 32 4PY 0.00000 0.00094 33 4PZ 0.00000 0.00000 0.00099 34 5PX -0.00002 0.00000 0.00000 0.00001 35 5PY 0.00000 -0.00014 0.00000 0.00000 0.00077 36 5PZ 0.00000 0.00000 -0.00029 0.00000 0.00000 37 3 H 1S 0.00000 0.00018 0.00000 0.00000 0.00321 38 2S 0.00000 0.00028 0.00000 0.00000 0.00239 39 3S 0.00000 0.00000 0.00000 0.00000 0.00024 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4PY 0.00000 0.00003 0.00000 0.00000 0.00005 42 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 5PY 0.00000 0.00005 0.00000 0.00000 -0.00005 45 5PZ 0.00000 0.00000 0.00003 0.00000 0.00000 36 37 38 39 40 36 5PZ 0.00074 37 3 H 1S 0.00000 0.35562 38 2S 0.00000 0.07643 0.05355 39 3S 0.00000 0.00745 0.00585 0.00200 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00017 41 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4PZ 0.00003 0.00000 0.00000 0.00000 0.00000 43 5PX 0.00000 0.00000 0.00000 0.00000 -0.00002 44 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 5PZ -0.00008 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4PY 0.00094 42 4PZ 0.00000 0.00099 43 5PX 0.00000 0.00000 0.00001 44 5PY -0.00014 0.00000 0.00000 0.00077 45 5PZ 0.00000 -0.00029 0.00000 0.00000 0.00074 Gross orbital populations: Total Alpha Beta Spin 1 1 P 1S 2.00010 1.00005 1.00005 0.00000 2 2S 2.00835 1.00417 1.00417 0.00000 3 3S 0.91160 0.45580 0.45580 0.00000 4 4S 0.89078 0.44539 0.44539 0.00000 5 5S 0.02376 0.01188 0.01188 0.00000 6 6PX 1.99150 0.99733 0.99416 0.00317 7 6PY 1.99224 0.99612 0.99612 0.00000 8 6PZ 1.99360 0.99680 0.99680 0.00000 9 7PX 0.46692 0.46083 0.00609 0.45473 10 7PY 0.51692 0.25846 0.25846 0.00000 11 7PZ 0.66108 0.33054 0.33054 0.00000 12 8PX 0.51236 0.51268 -0.00033 0.51301 13 8PY 0.48019 0.24009 0.24009 0.00000 14 8PZ 0.57032 0.28516 0.28516 0.00000 15 9PX 0.02596 0.02594 0.00002 0.02592 16 9PY -0.01083 -0.00541 -0.00541 0.00000 17 9PZ 0.01741 0.00870 0.00870 0.00000 18 10D 0 0.00535 0.00268 0.00268 0.00000 19 10D+1 0.00052 0.00052 0.00000 0.00052 20 10D-1 0.07295 0.03647 0.03647 0.00000 21 10D+2 0.01186 0.00593 0.00593 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00278 0.00139 0.00139 0.00000 24 11D+1 0.00067 0.00067 0.00000 0.00067 25 11D-1 0.03535 0.01768 0.01768 0.00000 26 11D+2 0.00324 0.00162 0.00162 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 28 2 H 1S 0.71320 0.35660 0.35660 0.00000 29 2S 0.16893 0.08446 0.08446 0.00000 30 3S 0.01080 0.00540 0.00540 0.00000 31 4PX 0.00265 0.00265 0.00000 0.00265 32 4PY 0.00846 0.00423 0.00423 0.00000 33 4PZ 0.00904 0.00452 0.00452 0.00000 34 5PX -0.00161 -0.00164 0.00003 -0.00166 35 5PY 0.00764 0.00382 0.00382 0.00000 36 5PZ -0.01159 -0.00580 -0.00580 0.00000 37 3 H 1S 0.71320 0.35660 0.35660 0.00000 38 2S 0.16893 0.08446 0.08446 0.00000 39 3S 0.01080 0.00540 0.00540 0.00000 40 4PX 0.00265 0.00265 0.00000 0.00265 41 4PY 0.00846 0.00423 0.00423 0.00000 42 4PZ 0.00904 0.00452 0.00452 0.00000 43 5PX -0.00161 -0.00164 0.00003 -0.00166 44 5PY 0.00764 0.00382 0.00382 0.00000 45 5PZ -0.01159 -0.00580 -0.00580 0.00000 Condensed to atoms (all electrons): 1 2 3 1 P 14.603135 0.290923 0.290923 2 H 0.290923 0.593383 0.023204 3 H 0.290923 0.023204 0.593383 Atomic-Atomic Spin Densities. 1 2 3 1 P 0.996330 0.000846 0.000846 2 H 0.000846 0.000144 -0.000002 3 H 0.000846 -0.000002 0.000144 Mulliken charges and spin densities: 1 2 1 P -0.184981 0.998023 2 H 0.092491 0.000988 3 H 0.092491 0.000988 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): = 47.4182 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.6741 Tot= 0.6741 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.3843 YY= -14.1433 ZZ= -15.8106 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2716 YY= 0.9695 ZZ= -0.6979 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2846 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4445 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1815 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24.2680 YYYY= -30.7889 ZZZZ= -34.8536 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.4121 XXZZ= -10.0367 YYZZ= -10.1395 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.138424588818D+01 E-N=-8.370610104309D+02 KE= 3.417615674297D+02 Symmetry A1 KE= 2.793571322845D+02 Symmetry A2 KE= 1.462504666360D-34 Symmetry B1 KE= 3.084210695933D+01 Symmetry B2 KE= 3.156232818582D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -79.968195 106.215515 2 (A1)--O -7.508680 15.855057 3 (B2)--O -5.412750 14.770370 4 (A1)--O -5.399423 14.779783 5 (B1)--O -5.398384 14.770161 6 (A1)--O -0.853850 1.502827 7 (B2)--O -0.525690 1.010794 8 (A1)--O -0.435247 1.325385 9 (B1)--O -0.365745 1.301786 10 (A1)--V 0.036561 0.113505 11 (B2)--V 0.069946 0.120694 12 (B2)--V 0.098761 0.206863 13 (A1)--V 0.099336 0.182427 14 (B1)--V 0.102763 0.210525 15 (A1)--V 0.165655 0.406898 16 (B2)--V 0.202934 0.799138 17 (A1)--V 0.204578 0.666626 18 (A1)--V 0.260158 0.432320 19 (A2)--V 0.262405 0.420586 20 (B1)--V 0.264056 0.424918 21 (A1)--V 0.394416 0.659797 22 (B2)--V 0.399688 0.606991 23 (B2)--V 0.473995 0.555284 24 (A1)--V 0.478586 0.592224 25 (A2)--V 0.479755 0.531616 26 (B1)--V 0.486089 0.625790 27 (A1)--V 0.543613 1.270108 28 (B2)--V 0.571748 0.892926 29 (B1)--V 0.712653 2.404299 30 (A1)--V 0.761257 2.005725 31 (A1)--V 0.804909 1.731863 32 (B2)--V 0.820167 2.267784 33 (A2)--V 0.865227 1.475371 34 (A1)--V 0.872474 1.454233 35 (B1)--V 0.878342 1.482030 36 (B2)--V 0.997362 1.484702 37 (A1)--V 1.080624 2.106598 38 (B2)--V 1.245755 2.134575 39 (A1)--V 1.298369 2.277394 40 (B2)--V 1.798349 2.169525 41 (A2)--V 1.873185 2.259571 42 (B1)--V 1.919596 2.345092 43 (A1)--V 2.000174 2.463104 44 (A1)--V 2.294642 3.464442 45 (B2)--V 2.321669 3.391734 Total kinetic energy from orbitals= 3.430633531764D+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 2.504350 -1.252205 -1.252145 2 Atom 0.005874 -0.001212 -0.004661 3 Atom 0.005874 -0.001212 -0.004661 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 -0.026687 3 Atom 0.000000 0.000000 0.026687 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -1.2522 -270.707 -96.595 -90.298 0.0000 1.0000 0.0000 1 P(31) Bbb -1.2521 -270.693 -96.590 -90.294 0.0000 0.0000 1.0000 Bcc 2.5043 541.400 193.185 180.592 1.0000 0.0000 0.0000 Baa -0.0297 -15.836 -5.651 -5.282 0.0000 0.6839 0.7295 2 H(1) Bbb 0.0059 3.134 1.118 1.045 1.0000 0.0000 0.0000 Bcc 0.0238 12.702 4.532 4.237 0.0000 0.7295 -0.6839 Baa -0.0297 -15.836 -5.651 -5.282 0.0000 -0.6839 0.7295 3 H(1) Bbb 0.0059 3.134 1.118 1.045 1.0000 0.0000 0.0000 Bcc 0.0238 12.702 4.532 4.237 0.0000 0.7295 0.6839 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Apr 4 19:25:03 2019, MaxMem= 13421772800 cpu: 6.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\H2P1(2)\LOOS\04-Apr-2 019\0\\#p ROCCSD(T) aug-cc-pVDZ 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=-341.8693156\MP2=-341.988079\MP3=-34 2.0105145\PUHF=-341.8693156\PMP2-0=-341.988079\MP4SDQ=-342.0138866\CCS D=-342.0142674\CCSD(T)=-342.0180677\RMSD=1.768e-09\PG=C02V [C2(P1),SGV (H2)]\\@ YOU WILL NEVER "FIND" TIME FOR ANYTHING. IF YOU WANT TIME, YOU MUST MAKE IT. -- CHARLES BIXTON Job cpu time: 0 days 0 hours 17 minutes 28.4 seconds. File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 4 19:25:03 2019.