Entering Gaussian System, Link 0=g09 Input=PH3.inp Output=PH3.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193292.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193293. 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 05:08:16 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P X 1 1. H 1 R 2 BETA H 1 R 2 BETA 3 120. 0 H 1 R 2 BETA 3 -120. 0 Variables: R 1.42206 BETA 122.94861 NAtoms= 4 NQM= 4 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 4 IAtWgt= 31 1 1 1 AtmWgt= 30.9737634 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 1.1316000 2.7928460 2.7928460 2.7928460 AtZNuc= 15.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Wed Mar 27 05:08:16 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 1.193330 0.000000 -0.773437 3 1 0 -0.596665 -1.033455 -0.773437 4 1 0 -0.596665 1.033455 -0.773437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 H 1.422056 0.000000 3 H 1.422056 2.066909 0.000000 4 H 1.422056 2.066909 2.066909 0.000000 Stoichiometry H3P Framework group C3V[C3(P),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.128906 2 1 0 0.000000 1.193330 -0.644531 3 1 0 1.033455 -0.596665 -0.644531 4 1 0 -1.033455 -0.596665 -0.644531 --------------------------------------------------------------------- Rotational constants (GHZ): 132.9742016 132.9742016 117.3787103 Leave Link 202 at Wed Mar 27 05:08:16 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 84 were deleted. AO basis set (Overlap normalization): Atom P1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.243597362076 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 0.243597362076 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 0.243597362076 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 0.243597362076 0.6158000000D+00 0.1000000000D+01 Atom P1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.243597362076 0.1055000000D+00 0.1000000000D+01 Atom P1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.243597362076 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 0.243597362076 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 0.243597362076 0.8010000000D+00 0.1000000000D+01 Atom P1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.243597362076 0.9714000000D-01 0.1000000000D+01 Atom P1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.243597362076 0.2160000000D+00 0.1000000000D+01 Atom P1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.243597362076 0.6520000000D+00 0.1000000000D+01 Atom P1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.243597362076 0.4520000000D+00 0.1000000000D+01 Atom H2 Shell 13 S 3 bf 35 - 35 0.000000000000 2.255067787720 -1.217986810379 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 2.255067787720 -1.217986810379 0.3258000000D+00 0.1000000000D+01 Atom H2 Shell 15 S 1 bf 37 - 37 0.000000000000 2.255067787720 -1.217986810379 0.1027000000D+00 0.1000000000D+01 Atom H2 Shell 16 P 1 bf 38 - 40 0.000000000000 2.255067787720 -1.217986810379 0.1407000000D+01 0.1000000000D+01 Atom H2 Shell 17 P 1 bf 41 - 43 0.000000000000 2.255067787720 -1.217986810379 0.3880000000D+00 0.1000000000D+01 Atom H2 Shell 18 D 1 bf 44 - 48 0.000000000000 2.255067787720 -1.217986810379 0.1057000000D+01 0.1000000000D+01 Atom H3 Shell 19 S 3 bf 49 - 49 1.952945991421 -1.127533893860 -1.217986810379 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 1.952945991421 -1.127533893860 -1.217986810379 0.3258000000D+00 0.1000000000D+01 Atom H3 Shell 21 S 1 bf 51 - 51 1.952945991421 -1.127533893860 -1.217986810379 0.1027000000D+00 0.1000000000D+01 Atom H3 Shell 22 P 1 bf 52 - 54 1.952945991421 -1.127533893860 -1.217986810379 0.1407000000D+01 0.1000000000D+01 Atom H3 Shell 23 P 1 bf 55 - 57 1.952945991421 -1.127533893860 -1.217986810379 0.3880000000D+00 0.1000000000D+01 Atom H3 Shell 24 D 1 bf 58 - 62 1.952945991421 -1.127533893860 -1.217986810379 0.1057000000D+01 0.1000000000D+01 Atom H4 Shell 25 S 3 bf 63 - 63 -1.952945991421 -1.127533893860 -1.217986810379 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H4 Shell 26 S 1 bf 64 - 64 -1.952945991421 -1.127533893860 -1.217986810379 0.3258000000D+00 0.1000000000D+01 Atom H4 Shell 27 S 1 bf 65 - 65 -1.952945991421 -1.127533893860 -1.217986810379 0.1027000000D+00 0.1000000000D+01 Atom H4 Shell 28 P 1 bf 66 - 68 -1.952945991421 -1.127533893860 -1.217986810379 0.1407000000D+01 0.1000000000D+01 Atom H4 Shell 29 P 1 bf 69 - 71 -1.952945991421 -1.127533893860 -1.217986810379 0.3880000000D+00 0.1000000000D+01 Atom H4 Shell 30 D 1 bf 72 - 76 -1.952945991421 -1.127533893860 -1.217986810379 0.1057000000D+01 0.1000000000D+01 There are 53 symmetry adapted cartesian basis functions of A' symmetry. There are 31 symmetry adapted cartesian basis functions of A" symmetry. There are 47 symmetry adapted basis functions of A' symmetry. There are 29 symmetry adapted basis functions of A" symmetry. 76 basis functions, 146 primitive gaussians, 84 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 17.5135284332 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= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Wed Mar 27 05:08:16 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 76 RedAO= T EigKep= 3.57D-03 NBF= 47 29 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 47 29 Leave Link 302 at Wed Mar 27 05:08:16 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 05:08:16 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= -342.218328146815 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) Virtual (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Leave Link 401 at Wed Mar 27 05:08:17 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=6503314. IVT= 41070 IEndB= 41070 NGot= 33554432 MDV= 29203027 LenX= 29203027 LenY= 29195530 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= 2926 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -342.456450897292 DIIS: error= 4.71D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -342.456450897292 IErMin= 1 ErrMin= 4.71D-02 ErrMax= 4.71D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.45D-02 BMatP= 9.45D-02 IDIUse=3 WtCom= 5.29D-01 WtEn= 4.71D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.551 Goal= None Shift= 0.000 GapD= 0.551 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=2.44D-03 MaxDP=6.89D-02 OVMax= 4.44D-02 Cycle 2 Pass 1 IDiag 1: E= -342.486345682148 Delta-E= -0.029894784856 Rises=F Damp=F DIIS: error= 3.49D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -342.486345682148 IErMin= 2 ErrMin= 3.49D-03 ErrMax= 3.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-04 BMatP= 9.45D-02 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.49D-02 Coeff-Com: -0.611D-02 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.590D-02 0.101D+01 Gap= 0.527 Goal= None Shift= 0.000 RMSDP=3.96D-04 MaxDP=1.11D-02 DE=-2.99D-02 OVMax= 9.82D-03 Cycle 3 Pass 1 IDiag 1: E= -342.487074217210 Delta-E= -0.000728535061 Rises=F Damp=F DIIS: error= 8.63D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -342.487074217210 IErMin= 3 ErrMin= 8.63D-04 ErrMax= 8.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-05 BMatP= 5.44D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.63D-03 Coeff-Com: -0.402D-02-0.988D-01 0.110D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.399D-02-0.980D-01 0.110D+01 Gap= 0.525 Goal= None Shift= 0.000 RMSDP=9.22D-05 MaxDP=1.52D-03 DE=-7.29D-04 OVMax= 3.59D-03 Cycle 4 Pass 1 IDiag 1: E= -342.487152833495 Delta-E= -0.000078616285 Rises=F Damp=F DIIS: error= 2.86D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -342.487152833495 IErMin= 4 ErrMin= 2.86D-04 ErrMax= 2.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-06 BMatP= 2.89D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.86D-03 Coeff-Com: -0.753D-03-0.352D-01-0.610D-01 0.110D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.750D-03-0.351D-01-0.609D-01 0.110D+01 Gap= 0.526 Goal= None Shift= 0.000 RMSDP=3.44D-05 MaxDP=8.25D-04 DE=-7.86D-05 OVMax= 1.40D-03 Cycle 5 Pass 1 IDiag 1: E= -342.487161841496 Delta-E= -0.000009008002 Rises=F Damp=F DIIS: error= 7.98D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -342.487161841496 IErMin= 5 ErrMin= 7.98D-05 ErrMax= 7.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-07 BMatP= 3.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.769D-03 0.539D-02-0.813D-01-0.726D-01 0.115D+01 Coeff: 0.769D-03 0.539D-02-0.813D-01-0.726D-01 0.115D+01 Gap= 0.526 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=1.60D-04 DE=-9.01D-06 OVMax= 4.80D-04 Cycle 6 Pass 1 IDiag 1: E= -342.487162573213 Delta-E= -0.000000731717 Rises=F Damp=F DIIS: error= 8.10D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -342.487162573213 IErMin= 6 ErrMin= 8.10D-06 ErrMax= 8.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-09 BMatP= 2.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-03-0.348D-03 0.210D-01-0.155D-01-0.255D+00 0.125D+01 Coeff: -0.177D-03-0.348D-03 0.210D-01-0.155D-01-0.255D+00 0.125D+01 Gap= 0.526 Goal= None Shift= 0.000 RMSDP=1.79D-06 MaxDP=3.05D-05 DE=-7.32D-07 OVMax= 7.15D-05 Cycle 7 Pass 1 IDiag 1: E= -342.487162586925 Delta-E= -0.000000013712 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -342.487162586925 IErMin= 7 ErrMin= 1.39D-06 ErrMax= 1.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.73D-11 BMatP= 4.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-04-0.192D-03 0.154D-02 0.408D-02-0.261D-01-0.506D-01 Coeff-Com: 0.107D+01 Coeff: -0.161D-04-0.192D-03 0.154D-02 0.408D-02-0.261D-01-0.506D-01 Coeff: 0.107D+01 Gap= 0.526 Goal= None Shift= 0.000 RMSDP=2.24D-07 MaxDP=2.56D-06 DE=-1.37D-08 OVMax= 6.44D-06 Cycle 8 Pass 1 IDiag 1: E= -342.487162587129 Delta-E= -0.000000000204 Rises=F Damp=F DIIS: error= 1.84D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -342.487162587129 IErMin= 8 ErrMin= 1.84D-07 ErrMax= 1.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-12 BMatP= 7.73D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.480D-05 0.370D-04-0.560D-03-0.195D-03 0.745D-02-0.214D-01 Coeff-Com: -0.871D-01 0.110D+01 Coeff: 0.480D-05 0.370D-04-0.560D-03-0.195D-03 0.745D-02-0.214D-01 Coeff: -0.871D-01 0.110D+01 Gap= 0.526 Goal= None Shift= 0.000 RMSDP=3.69D-08 MaxDP=7.88D-07 DE=-2.04D-10 OVMax= 1.52D-06 Cycle 9 Pass 1 IDiag 1: E= -342.487162587131 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 5.88D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -342.487162587131 IErMin= 9 ErrMin= 5.88D-08 ErrMax= 5.88D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.19D-14 BMatP= 1.75D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.954D-06-0.312D-05 0.112D-03-0.541D-04-0.149D-02 0.910D-02 Coeff-Com: -0.155D-01-0.312D+00 0.132D+01 Coeff: -0.954D-06-0.312D-05 0.112D-03-0.541D-04-0.149D-02 0.910D-02 Coeff: -0.155D-01-0.312D+00 0.132D+01 Gap= 0.526 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=2.08D-07 DE=-1.48D-12 OVMax= 3.80D-07 Cycle 10 Pass 1 IDiag 1: E= -342.487162587135 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 3.26D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -342.487162587135 IErMin=10 ErrMin= 3.26D-09 ErrMax= 3.26D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.65D-16 BMatP= 9.19D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-06 0.143D-06-0.141D-04 0.115D-04 0.202D-03-0.158D-02 Coeff-Com: 0.440D-02 0.538D-01-0.300D+00 0.124D+01 Coeff: 0.130D-06 0.143D-06-0.141D-04 0.115D-04 0.202D-03-0.158D-02 Coeff: 0.440D-02 0.538D-01-0.300D+00 0.124D+01 Gap= 0.526 Goal= None Shift= 0.000 RMSDP=1.86D-09 MaxDP=3.72D-08 DE=-4.55D-12 OVMax= 5.08D-08 SCF Done: E(ROHF) = -342.487162587 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0001 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 3.424433623681D+02 PE=-8.507273978520D+02 EE= 1.482833444635D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Mar 27 05:08:18 2019, MaxMem= 33554432 cpu: 0.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 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 = 0.0000 = 0.0000 S= 0.0000 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 5.18D-04 Largest core mixing into a valence orbital is 1.38D-04 Largest valence mixing into a core orbital is 5.18D-04 Largest core mixing into a valence orbital is 1.38D-04 Range of M.O.s used for correlation: 6 76 NBasis= 76 NAE= 9 NBE= 9 NFC= 5 NFV= 0 NROrb= 71 NOA= 4 NOB= 4 NVA= 67 NVB= 67 Singles contribution to E2= -0.7051773764D-16 Leave Link 801 at Wed Mar 27 05:08:18 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= 33203196 LASXX= 340636 LTotXX= 340636 LenRXX= 698140 LTotAB= 357504 MaxLAS= 762540 LenRXY= 0 NonZer= 1038776 LenScr= 2162688 LnRSAI= 762540 LnScr1= 1572864 LExtra= 0 Total= 5196232 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= 4 LenV= 33203196 LASXX= 340636 LTotXX= 340636 LenRXX= 659048 LTotAB= 318412 MaxLAS= 762540 LenRXY= 0 NonZer= 999684 LenScr= 2162688 LnRSAI= 762540 LnScr1= 1572864 LExtra= 0 Total= 5157140 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 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. Spin components of T(2) and E(2): alpha-alpha T2 = 0.6640910240D-02 E2= -0.1387816127D-01 alpha-beta T2 = 0.5866094283D-01 E2= -0.1425244631D+00 beta-beta T2 = 0.6640910240D-02 E2= -0.1387816127D-01 ANorm= 0.1035346687D+01 E2 = -0.1702807856D+00 EUMP2 = -0.34265744337278D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.34248716259D+03 E(PMP2)= -0.34265744337D+03 Leave Link 804 at Wed Mar 27 05:08:20 2019, MaxMem= 33554432 cpu: 1.6 (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=6463754. 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= 2926 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. MP4(R+Q)= 0.29661301D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 4.3725741D-02 conv= 1.00D-05. RLE energy= -0.1658248895 E3= -0.25085670D-01 EROMP3= -0.34268252904D+03 E4(SDQ)= -0.30225469D-02 ROMP4(SDQ)= -0.34268555159D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.16570515 E(Corr)= -342.65286774 NORM(A)= 0.10331831D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.4214834D-01 conv= 1.00D-05. RLE energy= -0.1712028954 DE(Corr)= -0.19026324 E(CORR)= -342.67742582 Delta=-2.46D-02 NORM(A)= 0.10356825D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.0395123D-01 conv= 1.00D-05. RLE energy= -0.1834783222 DE(Corr)= -0.19155657 E(CORR)= -342.67871916 Delta=-1.29D-03 NORM(A)= 0.10424431D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.1425159D-01 conv= 1.00D-05. RLE energy= -0.1981447990 DE(Corr)= -0.19465361 E(CORR)= -342.68181620 Delta=-3.10D-03 NORM(A)= 0.10523564D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 5.7759016D-03 conv= 1.00D-05. RLE energy= -0.1980868727 DE(Corr)= -0.19847332 E(CORR)= -342.68563590 Delta=-3.82D-03 NORM(A)= 0.10524280D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 4.0737798D-03 conv= 1.00D-05. RLE energy= -0.1986009970 DE(Corr)= -0.19846571 E(CORR)= -342.68562830 Delta= 7.60D-06 NORM(A)= 0.10528315D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 3.6664084D-04 conv= 1.00D-05. RLE energy= -0.1985968009 DE(Corr)= -0.19859769 E(CORR)= -342.68576028 Delta=-1.32D-04 NORM(A)= 0.10528308D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 9.3332523D-05 conv= 1.00D-05. RLE energy= -0.1985963928 DE(Corr)= -0.19859655 E(CORR)= -342.68575913 Delta= 1.15D-06 NORM(A)= 0.10528303D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.9306064D-05 conv= 1.00D-05. RLE energy= -0.1985961661 DE(Corr)= -0.19859623 E(CORR)= -342.68575882 Delta= 3.14D-07 NORM(A)= 0.10528304D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 9.1048618D-06 conv= 1.00D-05. RLE energy= -0.1985963121 DE(Corr)= -0.19859626 E(CORR)= -342.68575885 Delta=-3.26D-08 NORM(A)= 0.10528304D+01 CI/CC converged in 10 iterations to DelEn=-3.26D-08 Conv= 1.00D-07 ErrA1= 9.10D-06 Conv= 1.00D-05 Largest amplitude= 4.48D-02 Time for triples= 29.15 seconds. T4(CCSD)= -0.68618358D-02 T5(CCSD)= 0.17172317D-03 CCSD(T)= -0.34269244896D+03 Discarding MO integrals. Leave Link 913 at Wed Mar 27 05:11:04 2019, MaxMem= 33554432 cpu: 35.8 (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) (E) (E) (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -79.94528 -7.48847 -5.38184 -5.38184 -5.38093 Alpha occ. eigenvalues -- -0.85362 -0.51909 -0.51909 -0.38851 Alpha virt. eigenvalues -- 0.13772 0.15271 0.15271 0.30033 0.30033 Alpha virt. eigenvalues -- 0.39086 0.41771 0.41771 0.42139 0.49867 Alpha virt. eigenvalues -- 0.49867 0.57309 0.64092 0.77462 0.77462 Alpha virt. eigenvalues -- 0.93847 0.98434 0.98434 1.11674 1.11674 Alpha virt. eigenvalues -- 1.24389 1.32521 1.32521 1.45012 1.51054 Alpha virt. eigenvalues -- 1.51054 1.55764 1.59253 1.78983 1.78983 Alpha virt. eigenvalues -- 1.81265 1.90444 1.90444 1.96690 1.99586 Alpha virt. eigenvalues -- 1.99586 2.36012 2.67631 2.67631 2.90936 Alpha virt. eigenvalues -- 2.99538 2.99538 3.47689 3.47689 3.49704 Alpha virt. eigenvalues -- 3.54416 3.54416 3.77436 3.86315 3.86315 Alpha virt. eigenvalues -- 3.91097 3.91841 4.02523 4.02523 4.03715 Alpha virt. eigenvalues -- 4.22255 4.25531 4.25531 4.46120 4.51663 Alpha virt. eigenvalues -- 4.51663 4.55923 4.58083 4.58083 5.05657 Alpha virt. eigenvalues -- 5.05657 6.19200 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -79.94528 -7.48847 -5.38184 -5.38184 -5.38093 1 1 P 1S 1.00102 -0.27253 0.00000 0.00000 -0.00157 2 2S -0.00325 0.99301 0.00000 0.00000 0.00766 3 3S 0.00058 -0.01030 0.00000 0.00000 0.00143 4 4S -0.00097 0.06268 0.00000 0.00000 -0.00261 5 5S -0.00017 0.00297 0.00000 0.00000 0.00076 6 6PX 0.00000 0.00000 0.00000 0.96046 0.00000 7 6PY 0.00000 0.00000 0.96046 0.00000 0.00000 8 6PZ -0.00010 -0.00461 0.00000 0.00000 0.96145 9 7PX 0.00000 0.00000 0.00000 -0.00539 0.00000 10 7PY 0.00000 0.00000 -0.00539 0.00000 0.00000 11 7PZ -0.00015 0.00170 0.00000 0.00000 -0.00448 12 8PX 0.00000 0.00000 0.00000 0.07840 0.00000 13 8PY 0.00000 0.00000 0.07840 0.00000 0.00000 14 8PZ 0.00009 -0.00187 0.00000 0.00000 0.07628 15 9PX 0.00000 0.00000 0.00000 0.00084 0.00000 16 9PY 0.00000 0.00000 0.00084 0.00000 0.00000 17 9PZ 0.00004 -0.00053 0.00000 0.00000 0.00091 18 10D 0 0.00000 0.00017 0.00000 0.00000 0.00100 19 10D+1 0.00000 0.00000 0.00000 0.00171 0.00000 20 10D-1 0.00000 0.00000 0.00171 0.00000 0.00000 21 10D+2 0.00000 0.00000 0.00041 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00041 0.00000 23 11D 0 -0.00001 -0.00032 0.00000 0.00000 -0.00096 24 11D+1 0.00000 0.00000 0.00000 -0.00098 0.00000 25 11D-1 0.00000 0.00000 -0.00098 0.00000 0.00000 26 11D+2 0.00000 0.00000 -0.00008 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 -0.00008 0.00000 28 12F 0 0.00001 -0.00003 0.00000 0.00000 -0.00012 29 12F+1 0.00000 0.00000 0.00000 -0.00018 0.00000 30 12F-1 0.00000 0.00000 -0.00018 0.00000 0.00000 31 12F+2 0.00000 0.00000 -0.00003 0.00000 0.00000 32 12F-2 0.00000 0.00000 0.00000 -0.00003 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000 34 12F-3 -0.00001 0.00002 0.00000 0.00000 0.00003 35 2 H 1S 0.00000 0.00019 0.00048 0.00000 -0.00029 36 2S -0.00008 0.00107 0.00224 0.00000 -0.00109 37 3S 0.00003 -0.00047 -0.00014 0.00000 0.00001 38 4PX 0.00000 0.00000 0.00000 -0.00002 0.00000 39 4PY 0.00000 -0.00002 0.00008 0.00000 -0.00003 40 4PZ 0.00000 0.00001 -0.00003 0.00000 0.00001 41 5PX 0.00000 0.00000 0.00000 0.00055 0.00000 42 5PY 0.00004 -0.00046 -0.00056 0.00000 0.00065 43 5PZ -0.00002 0.00023 0.00043 0.00000 0.00006 44 6D 0 0.00000 -0.00004 0.00002 0.00000 -0.00005 45 6D+1 0.00000 0.00000 0.00000 -0.00004 0.00000 46 6D-1 -0.00001 0.00000 0.00022 0.00000 -0.00003 47 6D+2 0.00000 -0.00004 0.00019 0.00000 -0.00004 48 6D-2 0.00000 0.00000 0.00000 -0.00004 0.00000 49 3 H 1S 0.00000 0.00019 -0.00024 0.00041 -0.00029 50 2S -0.00008 0.00107 -0.00112 0.00194 -0.00109 51 3S 0.00003 -0.00047 0.00007 -0.00012 0.00001 52 4PX 0.00000 -0.00002 -0.00004 0.00006 -0.00003 53 4PY 0.00000 0.00001 0.00001 -0.00004 0.00002 54 4PZ 0.00000 0.00001 0.00001 -0.00002 0.00001 55 5PX 0.00003 -0.00040 0.00048 -0.00028 0.00056 56 5PY -0.00002 0.00023 0.00027 0.00048 -0.00032 57 5PZ -0.00002 0.00023 -0.00022 0.00037 0.00006 58 6D 0 0.00000 -0.00004 -0.00001 0.00002 -0.00005 59 6D+1 -0.00001 0.00000 -0.00011 0.00015 -0.00003 60 6D-1 0.00000 0.00000 0.00002 -0.00011 0.00002 61 6D+2 0.00000 0.00002 0.00002 -0.00010 0.00002 62 6D-2 0.00000 -0.00004 -0.00010 0.00013 -0.00003 63 4 H 1S 0.00000 0.00019 -0.00024 -0.00041 -0.00029 64 2S -0.00008 0.00107 -0.00112 -0.00194 -0.00109 65 3S 0.00003 -0.00047 0.00007 0.00012 0.00001 66 4PX 0.00000 0.00002 0.00004 0.00006 0.00003 67 4PY 0.00000 0.00001 0.00001 0.00004 0.00002 68 4PZ 0.00000 0.00001 0.00001 0.00002 0.00001 69 5PX -0.00003 0.00040 -0.00048 -0.00028 -0.00056 70 5PY -0.00002 0.00023 0.00027 -0.00048 -0.00032 71 5PZ -0.00002 0.00023 -0.00022 -0.00037 0.00006 72 6D 0 0.00000 -0.00004 -0.00001 -0.00002 -0.00005 73 6D+1 0.00001 0.00000 0.00011 0.00015 0.00003 74 6D-1 0.00000 0.00000 0.00002 0.00011 0.00002 75 6D+2 0.00000 0.00002 0.00002 0.00010 0.00002 76 6D-2 0.00000 0.00004 0.00010 0.00013 0.00003 6 7 8 9 10 (A1)--O (E)--O (E)--O (A1)--O (A1)--V Eigenvalues -- -0.85362 -0.51909 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53 4PY 0.00000 0.00000 0.00006 54 4PZ 0.00000 0.00000 0.00000 0.00011 55 5PX 0.00000 0.00012 0.00000 0.00000 0.00032 56 5PY 0.00000 0.00000 0.00006 0.00000 0.00000 57 5PZ 0.00000 0.00000 0.00000 0.00010 0.00000 58 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 60 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 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 63 4 H 1S -0.00113 0.00000 0.00000 0.00000 0.00009 64 2S -0.00453 0.00003 0.00000 0.00000 0.00072 65 3S -0.00656 0.00001 0.00000 0.00000 0.00042 66 4PX 0.00001 0.00000 0.00000 0.00000 0.00001 67 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 68 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 5PX 0.00042 0.00001 0.00000 0.00000 0.00008 70 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00001 0.00000 0.00000 0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 5PY 0.00019 57 5PZ 0.00000 0.00028 58 6D 0 0.00000 0.00000 0.00001 59 6D+1 0.00000 0.00000 0.00000 0.00001 60 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 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 63 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00000 0.00001 0.00000 0.00000 65 3S 0.00000 0.00000 0.00000 0.00000 0.00000 66 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 67 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 68 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 5PY 0.00001 0.00000 0.00000 0.00000 0.00000 71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 6D+2 0.00001 62 6D-2 0.00000 0.00001 63 4 H 1S 0.00000 0.00000 0.06631 64 2S 0.00003 0.00000 0.07552 0.17291 65 3S 0.00001 0.00000 0.02130 0.07308 0.05314 66 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 67 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 68 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 4PX 0.00016 67 4PY 0.00000 0.00006 68 4PZ 0.00000 0.00000 0.00011 69 5PX 0.00012 0.00000 0.00000 0.00032 70 5PY 0.00000 0.00006 0.00000 0.00000 0.00019 71 5PZ 0.00000 0.00000 0.00010 0.00000 0.00000 72 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 5PZ 0.00028 72 6D 0 0.00000 0.00001 73 6D+1 0.00000 0.00000 0.00001 74 6D-1 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00000 0.00000 0.00000 0.00000 0.00001 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 76 76 6D-2 0.00001 Gross orbital populations: Total Alpha Beta Spin 1 1 P 1S 1.99998 0.99999 0.99999 0.00000 2 2S 1.92595 0.96297 0.96297 0.00000 3 3S 1.01247 0.50624 0.50624 0.00000 4 4S 0.15374 0.07687 0.07687 0.00000 5 5S 0.53981 0.26990 0.26990 0.00000 6 6PX 1.92796 0.96398 0.96398 0.00000 7 6PY 1.92796 0.96398 0.96398 0.00000 8 6PZ 1.93407 0.96704 0.96704 0.00000 9 7PX 0.57070 0.28535 0.28535 0.00000 10 7PY 0.57070 0.28535 0.28535 0.00000 11 7PZ 0.75458 0.37729 0.37729 0.00000 12 8PX 0.17014 0.08507 0.08507 0.00000 13 8PY 0.17014 0.08507 0.08507 0.00000 14 8PZ 0.21391 0.10696 0.10696 0.00000 15 9PX 0.21660 0.10830 0.10830 0.00000 16 9PY 0.21660 0.10830 0.10830 0.00000 17 9PZ 0.54238 0.27119 0.27119 0.00000 18 10D 0 0.00001 0.00001 0.00001 0.00000 19 10D+1 0.04159 0.02080 0.02080 0.00000 20 10D-1 0.04159 0.02080 0.02080 0.00000 21 10D+2 0.02368 0.01184 0.01184 0.00000 22 10D-2 0.02368 0.01184 0.01184 0.00000 23 11D 0 0.00007 0.00003 0.00003 0.00000 24 11D+1 0.02331 0.01166 0.01166 0.00000 25 11D-1 0.02331 0.01166 0.01166 0.00000 26 11D+2 0.01336 0.00668 0.00668 0.00000 27 11D-2 0.01336 0.00668 0.00668 0.00000 28 12F 0 0.00218 0.00109 0.00109 0.00000 29 12F+1 0.00043 0.00022 0.00022 0.00000 30 12F-1 0.00043 0.00022 0.00022 0.00000 31 12F+2 0.00494 0.00247 0.00247 0.00000 32 12F-2 0.00494 0.00247 0.00247 0.00000 33 12F+3 0.00000 0.00000 0.00000 0.00000 34 12F-3 0.00204 0.00102 0.00102 0.00000 35 2 H 1S 0.23813 0.11906 0.11906 0.00000 36 2S 0.52457 0.26229 0.26229 0.00000 37 3S 0.18960 0.09480 0.09480 0.00000 38 4PX 0.00036 0.00018 0.00018 0.00000 39 4PY 0.00277 0.00138 0.00138 0.00000 40 4PZ 0.00170 0.00085 0.00085 0.00000 41 5PX 0.00368 0.00184 0.00184 0.00000 42 5PY 0.00891 0.00445 0.00445 0.00000 43 5PZ 0.00700 0.00350 0.00350 0.00000 44 6D 0 0.00024 0.00012 0.00012 0.00000 45 6D+1 0.00004 0.00002 0.00002 0.00000 46 6D-1 0.00029 0.00014 0.00014 0.00000 47 6D+2 0.00027 0.00014 0.00014 0.00000 48 6D-2 0.00023 0.00012 0.00012 0.00000 49 3 H 1S 0.23813 0.11906 0.11906 0.00000 50 2S 0.52457 0.26229 0.26229 0.00000 51 3S 0.18960 0.09480 0.09480 0.00000 52 4PX 0.00217 0.00108 0.00108 0.00000 53 4PY 0.00096 0.00048 0.00048 0.00000 54 4PZ 0.00170 0.00085 0.00085 0.00000 55 5PX 0.00760 0.00380 0.00380 0.00000 56 5PY 0.00499 0.00249 0.00249 0.00000 57 5PZ 0.00700 0.00350 0.00350 0.00000 58 6D 0 0.00024 0.00012 0.00012 0.00000 59 6D+1 0.00023 0.00011 0.00011 0.00000 60 6D-1 0.00011 0.00005 0.00005 0.00000 61 6D+2 0.00024 0.00012 0.00012 0.00000 62 6D-2 0.00026 0.00013 0.00013 0.00000 63 4 H 1S 0.23813 0.11906 0.11906 0.00000 64 2S 0.52457 0.26229 0.26229 0.00000 65 3S 0.18960 0.09480 0.09480 0.00000 66 4PX 0.00217 0.00108 0.00108 0.00000 67 4PY 0.00096 0.00048 0.00048 0.00000 68 4PZ 0.00170 0.00085 0.00085 0.00000 69 5PX 0.00760 0.00380 0.00380 0.00000 70 5PY 0.00499 0.00249 0.00249 0.00000 71 5PZ 0.00700 0.00350 0.00350 0.00000 72 6D 0 0.00024 0.00012 0.00012 0.00000 73 6D+1 0.00023 0.00011 0.00011 0.00000 74 6D-1 0.00011 0.00005 0.00005 0.00000 75 6D+2 0.00024 0.00012 0.00012 0.00000 76 6D-2 0.00026 0.00013 0.00013 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 P 13.937359 0.376429 0.376429 0.376429 2 H 0.376429 0.633898 -0.016271 -0.016271 3 H 0.376429 -0.016271 0.633898 -0.016271 4 H 0.376429 -0.016271 -0.016271 0.633898 Atomic-Atomic Spin Densities. 1 2 3 4 1 P 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 P -0.066646 0.000000 2 H 0.022215 0.000000 3 H 0.022215 0.000000 4 H 0.022215 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 P 0.000000 0.000000 Electronic spatial extent (au): = 55.5077 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.6614 Tot= 0.6614 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.8767 YY= -14.8767 ZZ= -17.2033 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7755 YY= 0.7755 ZZ= -1.5511 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.1767 ZZZ= -1.6322 XYY= 0.0000 XXY= 0.1767 XXZ= -0.1670 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1670 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.4076 YYYY= -31.4076 ZZZZ= -36.0557 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.5714 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.4692 XXZZ= -10.7745 YYZZ= -10.7745 XXYZ= 0.5714 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.751352843320D+01 E-N=-8.507273978946D+02 KE= 3.424433623681D+02 Symmetry A' KE= 3.108745934077D+02 Symmetry A" KE= 3.156876896047D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -79.945285 106.213659 2 (A1)--O -7.488469 15.857869 3 (E)--O -5.381836 14.766312 4 (E)--O -5.381836 14.766312 5 (A1)--O -5.380926 14.789601 6 (A1)--O -0.853621 1.454795 7 (E)--O -0.519093 1.018073 8 (E)--O -0.519093 1.018073 9 (A1)--O -0.388514 1.336988 10 (A1)--V 0.137723 0.580277 11 (E)--V 0.152709 0.673151 12 (E)--V 0.152709 0.673151 13 (E)--V 0.300327 0.571884 14 (E)--V 0.300327 0.571884 15 (A1)--V 0.390857 0.976260 16 (E)--V 0.417712 0.794397 17 (E)--V 0.417712 0.794397 18 (A1)--V 0.421392 0.873100 19 (E)--V 0.498674 1.351183 20 (E)--V 0.498674 1.351183 21 (A1)--V 0.573085 1.841445 22 (A1)--V 0.640920 1.162553 23 (E)--V 0.774621 1.168823 24 (E)--V 0.774621 1.168823 25 (A2)--V 0.938467 1.160718 26 (E)--V 0.984336 1.205353 27 (E)--V 0.984336 1.205353 28 (E)--V 1.116743 1.504861 29 (E)--V 1.116743 1.504861 30 (A1)--V 1.243892 1.659082 31 (E)--V 1.325207 1.943478 32 (E)--V 1.325207 1.943478 33 (A1)--V 1.450123 2.521177 34 (E)--V 1.510539 2.574939 35 (E)--V 1.510539 2.574939 36 (A1)--V 1.557636 2.474515 37 (A1)--V 1.592534 2.317287 38 (E)--V 1.789834 2.697560 39 (E)--V 1.789834 2.697560 40 (A2)--V 1.812652 2.265009 41 (E)--V 1.904442 2.664316 42 (E)--V 1.904442 2.664316 43 (A1)--V 1.966898 3.069182 44 (E)--V 1.995860 3.488016 45 (E)--V 1.995860 3.488016 46 (A1)--V 2.360116 7.405267 47 (E)--V 2.676314 5.916311 48 (E)--V 2.676314 5.916311 49 (A1)--V 2.909357 4.496176 50 (E)--V 2.995381 5.188462 51 (E)--V 2.995381 5.188462 52 (E)--V 3.476886 3.761310 53 (E)--V 3.476886 3.761310 54 (A2)--V 3.497042 3.836976 55 (E)--V 3.544163 4.038045 56 (E)--V 3.544163 4.038045 57 (A1)--V 3.774361 4.081664 58 (E)--V 3.863149 4.370121 59 (E)--V 3.863149 4.370121 60 (A1)--V 3.910968 6.444835 61 (A2)--V 3.918410 4.338510 62 (E)--V 4.025233 4.586434 63 (E)--V 4.025233 4.586434 64 (A1)--V 4.037154 5.152161 65 (A2)--V 4.222553 4.673687 66 (E)--V 4.255305 4.724910 67 (E)--V 4.255305 4.724910 68 (A1)--V 4.461203 6.055373 69 (E)--V 4.516632 5.225112 70 (E)--V 4.516632 5.225112 71 (A1)--V 4.559229 5.233852 72 (E)--V 4.580825 5.094031 73 (E)--V 4.580825 5.094031 74 (E)--V 5.056566 5.843874 75 (E)--V 5.056566 5.843874 76 (A1)--V 6.191997 9.565262 Total kinetic energy from orbitals= 3.424433623681D+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 4 H(1) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 P(31) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 27 05:11:05 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\H3P1\LOOS\27-Mar-2019\0\\ #p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\P\X,1,1.\H,1,1.42205572 ,2,122.9486097\H,1,1.42205572,2,122.9486097,3,120.,0\H,1,1.42205572,2, 122.9486097,3,-120.,0\\Version=ES64L-G09RevD.01\State=1-A1\HF=-342.487 1626\MP2=-342.6574434\MP3=-342.682529\PUHF=-342.4871626\PMP2-0=-342.65 74434\MP4SDQ=-342.6855516\CCSD=-342.6857589\CCSD(T)=-342.692449\RMSD=1 .865e-09\PG=C03V [C3(P1),3SGV(H1)]\\@ IT IS UNWORTHY OF EXCELLENT MEN TO LOSE HOURS LIKE SLAVES IN THE LABOR OF CALCULATION WHICH COULD BE SAFELY RELEGATED TO ANYONE ELSE IF A MACHINE WERE USED. -- G.W. VON LEIBNIZ Job cpu time: 0 days 0 hours 0 minutes 39.9 seconds. File lengths (MBytes): RWF= 123 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 05:11:05 2019.