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/41496/Gau-40010.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40011. 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 26-Mar-2019 ****************************************** ------------------------------------- #p ROCCSD(T) cc-pVDZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,11=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 Tue Mar 26 00:04:44 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 Tue Mar 26 00:04:44 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 Tue Mar 26 00:04:45 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 10 primitive shells out of 65 were deleted. AO basis set (Overlap normalization): Atom P1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.243597362076 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 0.243597362076 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 0.243597362076 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 0.243597362076 0.1232000000D+00 0.1000000000D+01 Atom P1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.243597362076 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 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.243597362076 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 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.243597362076 0.1186000000D+00 0.1000000000D+01 Atom P1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.243597362076 0.3730000000D+00 0.1000000000D+01 Atom H2 Shell 9 S 3 bf 19 - 19 0.000000000000 2.255067787720 -1.217986810379 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H2 Shell 10 S 1 bf 20 - 20 0.000000000000 2.255067787720 -1.217986810379 0.1220000000D+00 0.1000000000D+01 Atom H2 Shell 11 P 1 bf 21 - 23 0.000000000000 2.255067787720 -1.217986810379 0.7270000000D+00 0.1000000000D+01 Atom H3 Shell 12 S 3 bf 24 - 24 1.952945991421 -1.127533893860 -1.217986810379 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H3 Shell 13 S 1 bf 25 - 25 1.952945991421 -1.127533893860 -1.217986810379 0.1220000000D+00 0.1000000000D+01 Atom H3 Shell 14 P 1 bf 26 - 28 1.952945991421 -1.127533893860 -1.217986810379 0.7270000000D+00 0.1000000000D+01 Atom H4 Shell 15 S 3 bf 29 - 29 -1.952945991421 -1.127533893860 -1.217986810379 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H4 Shell 16 S 1 bf 30 - 30 -1.952945991421 -1.127533893860 -1.217986810379 0.1220000000D+00 0.1000000000D+01 Atom H4 Shell 17 P 1 bf 31 - 33 -1.952945991421 -1.127533893860 -1.217986810379 0.7270000000D+00 0.1000000000D+01 There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 22 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. 33 basis functions, 92 primitive gaussians, 34 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 Tue Mar 26 00:04:45 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 33 RedAO= T EigKep= 2.27D-02 NBF= 22 11 NBsUse= 33 1.00D-06 EigRej= -1.00D+00 NBFU= 22 11 Leave Link 302 at Tue Mar 26 00:04:45 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 26 00:04:45 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.19D-01 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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= -342.192215088050 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) (A1) (E) (E) The electronic state of the initial guess is 1-A1. Leave Link 401 at Tue Mar 26 00:04:45 2019, MaxMem= 33554432 cpu: 0.1 (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=1035287. IVT= 22606 IEndB= 22606 NGot= 33554432 MDV= 33369450 LenX= 33369450 LenY= 33367853 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= 561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -342.450298450348 DIIS: error= 3.12D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -342.450298450348 IErMin= 1 ErrMin= 3.12D-02 ErrMax= 3.12D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-02 BMatP= 3.47D-02 IDIUse=3 WtCom= 6.88D-01 WtEn= 3.12D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.562 Goal= None Shift= 0.000 GapD= 0.562 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=4.23D-03 MaxDP=5.77D-02 OVMax= 3.94D-02 Cycle 2 Pass 1 IDiag 1: E= -342.469782689884 Delta-E= -0.019484239536 Rises=F Damp=F DIIS: error= 3.78D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -342.469782689884 IErMin= 2 ErrMin= 3.78D-03 ErrMax= 3.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-04 BMatP= 3.47D-02 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.78D-02 Coeff-Com: -0.414D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.398D-01 0.104D+01 Gap= 0.559 Goal= None Shift= 0.000 RMSDP=8.71D-04 MaxDP=1.50D-02 DE=-1.95D-02 OVMax= 7.66D-03 Cycle 3 Pass 1 IDiag 1: E= -342.470296005655 Delta-E= -0.000513315772 Rises=F Damp=F DIIS: error= 6.88D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -342.470296005655 IErMin= 3 ErrMin= 6.88D-04 ErrMax= 6.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-05 BMatP= 3.88D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.88D-03 Coeff-Com: -0.291D-02 0.234D-02 0.100D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.289D-02 0.232D-02 0.100D+01 Gap= 0.558 Goal= None Shift= 0.000 RMSDP=1.90D-04 MaxDP=2.01D-03 DE=-5.13D-04 OVMax= 2.57D-03 Cycle 4 Pass 1 IDiag 1: E= -342.470338297476 Delta-E= -0.000042291821 Rises=F Damp=F DIIS: error= 2.68D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -342.470338297476 IErMin= 4 ErrMin= 2.68D-04 ErrMax= 2.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-06 BMatP= 1.82D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.68D-03 Coeff-Com: 0.126D-02-0.646D-01-0.117D+00 0.118D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.126D-02-0.645D-01-0.117D+00 0.118D+01 Gap= 0.558 Goal= None Shift= 0.000 RMSDP=9.77D-05 MaxDP=1.33D-03 DE=-4.23D-05 OVMax= 1.20D-03 Cycle 5 Pass 1 IDiag 1: E= -342.470343768527 Delta-E= -0.000005471051 Rises=F Damp=F DIIS: error= 3.13D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -342.470343768527 IErMin= 5 ErrMin= 3.13D-05 ErrMax= 3.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-08 BMatP= 1.91D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.462D-04 0.121D-01-0.266D-02-0.236D+00 0.123D+01 Coeff: -0.462D-04 0.121D-01-0.266D-02-0.236D+00 0.123D+01 Gap= 0.559 Goal= None Shift= 0.000 RMSDP=1.75D-05 MaxDP=1.26D-04 DE=-5.47D-06 OVMax= 2.17D-04 Cycle 6 Pass 1 IDiag 1: E= -342.470343932735 Delta-E= -0.000000164208 Rises=F Damp=F DIIS: error= 6.02D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -342.470343932735 IErMin= 6 ErrMin= 6.02D-06 ErrMax= 6.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-09 BMatP= 4.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.489D-04 0.108D-02 0.634D-02-0.242D-01-0.139D+00 0.116D+01 Coeff: -0.489D-04 0.108D-02 0.634D-02-0.242D-01-0.139D+00 0.116D+01 Gap= 0.559 Goal= None Shift= 0.000 RMSDP=3.50D-06 MaxDP=3.02D-05 DE=-1.64D-07 OVMax= 5.15D-05 Cycle 7 Pass 1 IDiag 1: E= -342.470343937533 Delta-E= -0.000000004798 Rises=F Damp=F DIIS: error= 8.67D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -342.470343937533 IErMin= 7 ErrMin= 8.67D-07 ErrMax= 8.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-11 BMatP= 1.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.764D-05-0.469D-03-0.746D-03 0.977D-02-0.137D-01-0.148D+00 Coeff-Com: 0.115D+01 Coeff: 0.764D-05-0.469D-03-0.746D-03 0.977D-02-0.137D-01-0.148D+00 Coeff: 0.115D+01 Gap= 0.559 Goal= None Shift= 0.000 RMSDP=5.95D-07 MaxDP=5.64D-06 DE=-4.80D-09 OVMax= 7.94D-06 Cycle 8 Pass 1 IDiag 1: E= -342.470343937635 Delta-E= -0.000000000102 Rises=F Damp=F DIIS: error= 2.02D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -342.470343937635 IErMin= 8 ErrMin= 2.02D-07 ErrMax= 2.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-12 BMatP= 2.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.203D-05 0.120D-03 0.649D-04-0.222D-02 0.600D-02 0.196D-01 Coeff-Com: -0.339D+00 0.132D+01 Coeff: -0.203D-05 0.120D-03 0.649D-04-0.222D-02 0.600D-02 0.196D-01 Coeff: -0.339D+00 0.132D+01 Gap= 0.559 Goal= None Shift= 0.000 RMSDP=1.73D-07 MaxDP=1.81D-06 DE=-1.02D-10 OVMax= 2.16D-06 Cycle 9 Pass 1 IDiag 1: E= -342.470343937640 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 3.25D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -342.470343937640 IErMin= 9 ErrMin= 3.25D-08 ErrMax= 3.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-14 BMatP= 1.18D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D-06-0.185D-04 0.101D-06 0.345D-03-0.144D-02-0.390D-03 Coeff-Com: 0.621D-01-0.380D+00 0.132D+01 Coeff: 0.202D-06-0.185D-04 0.101D-06 0.345D-03-0.144D-02-0.390D-03 Coeff: 0.621D-01-0.380D+00 0.132D+01 Gap= 0.559 Goal= None Shift= 0.000 RMSDP=3.00D-08 MaxDP=2.74D-07 DE=-5.23D-12 OVMax= 3.54D-07 Cycle 10 Pass 1 IDiag 1: E= -342.470343937640 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.00D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -342.470343937640 IErMin=10 ErrMin= 3.00D-09 ErrMax= 3.00D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-16 BMatP= 3.32D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D-07 0.185D-05-0.106D-05-0.324D-04 0.170D-03-0.111D-03 Coeff-Com: -0.666D-02 0.477D-01-0.222D+00 0.118D+01 Coeff: -0.230D-07 0.185D-05-0.106D-05-0.324D-04 0.170D-03-0.111D-03 Coeff: -0.666D-02 0.477D-01-0.222D+00 0.118D+01 Gap= 0.559 Goal= None Shift= 0.000 RMSDP=1.52D-09 MaxDP=1.81D-08 DE=-1.14D-13 OVMax= 2.00D-08 SCF Done: E(ROHF) = -342.470343938 A.U. after 10 cycles NFock= 10 Conv=0.15D-08 -V/T= 2.0003 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 3.423831434837D+02 PE=-8.506001570975D+02 EE= 1.482331412430D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Mar 26 00:04:45 2019, MaxMem= 33554432 cpu: 0.2 (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= 1.19D-01 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 3.49D-04 Largest core mixing into a valence orbital is 1.50D-04 Largest valence mixing into a core orbital is 3.49D-04 Largest core mixing into a valence orbital is 1.50D-04 Range of M.O.s used for correlation: 6 33 NBasis= 33 NAE= 9 NBE= 9 NFC= 5 NFV= 0 NROrb= 28 NOA= 4 NOB= 4 NVA= 24 NVB= 24 Singles contribution to E2= -0.7430726633D-17 Leave Link 801 at Tue Mar 26 00:04:46 2019, MaxMem= 33554432 cpu: 0.3 (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= 33355608 LASXX= 19092 LTotXX= 19092 LenRXX= 40978 LTotAB= 21886 MaxLAS= 54096 LenRXY= 0 NonZer= 60070 LenScr= 720896 LnRSAI= 54096 LnScr1= 720896 LExtra= 0 Total= 1536866 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= 33355608 LASXX= 19092 LTotXX= 19092 LenRXX= 35232 LTotAB= 16140 MaxLAS= 54096 LenRXY= 0 NonZer= 54324 LenScr= 720896 LnRSAI= 54096 LnScr1= 720896 LExtra= 0 Total= 1531120 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 = 0.5273851977D-02 E2= -0.1117726633D-01 alpha-beta T2 = 0.4929804500D-01 E2= -0.1124657017D+00 beta-beta T2 = 0.5273851977D-02 E2= -0.1117726633D-01 ANorm= 0.1029488100D+01 E2 = -0.1348202344D+00 EUMP2 = -0.34260516417201D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.34247034394D+03 E(PMP2)= -0.34260516417D+03 Leave Link 804 at Tue Mar 26 00:04:46 2019, MaxMem= 33554432 cpu: 0.3 (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=983723. 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= 561 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)= 0.27074463D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.9343038D-02 conv= 1.00D-05. RLE energy= -0.1319715125 E3= -0.24164249D-01 EROMP3= -0.34262932842D+03 E4(SDQ)= -0.39484770D-02 ROMP4(SDQ)= -0.34263327690D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.13191002 E(Corr)= -342.60225396 NORM(A)= 0.10281190D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.3335902D-01 conv= 1.00D-05. RLE energy= -0.1370147736 DE(Corr)= -0.15564749 E(CORR)= -342.62599143 Delta=-2.37D-02 NORM(A)= 0.10303946D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.9802754D-01 conv= 1.00D-05. RLE energy= -0.1430753428 DE(Corr)= -0.15683351 E(CORR)= -342.62717745 Delta=-1.19D-03 NORM(A)= 0.10335479D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.5318924D-01 conv= 1.00D-05. RLE energy= -0.1594294312 DE(Corr)= -0.15842104 E(CORR)= -342.62876498 Delta=-1.59D-03 NORM(A)= 0.10434407D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 3.1774618D-02 conv= 1.00D-05. RLE energy= -0.1659393155 DE(Corr)= -0.16259662 E(CORR)= -342.63294056 Delta=-4.18D-03 NORM(A)= 0.10479804D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.7089213D-02 conv= 1.00D-05. RLE energy= -0.1636111912 DE(Corr)= -0.16420890 E(CORR)= -342.63455284 Delta=-1.61D-03 NORM(A)= 0.10463467D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 3.9690065D-04 conv= 1.00D-05. RLE energy= -0.1636536919 DE(Corr)= -0.16363542 E(CORR)= -342.63397936 Delta= 5.73D-04 NORM(A)= 0.10463860D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.1218184D-04 conv= 1.00D-05. RLE energy= -0.1636464868 DE(Corr)= -0.16364774 E(CORR)= -342.63399168 Delta=-1.23D-05 NORM(A)= 0.10463805D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.6576644D-05 conv= 1.00D-05. RLE energy= -0.1636452678 DE(Corr)= -0.16364566 E(CORR)= -342.63398960 Delta= 2.08D-06 NORM(A)= 0.10463794D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 5.5764249D-06 conv= 1.00D-05. RLE energy= -0.1636452761 DE(Corr)= -0.16364528 E(CORR)= -342.63398921 Delta= 3.89D-07 NORM(A)= 0.10463794D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.6171789D-06 conv= 1.00D-05. RLE energy= -0.1636452942 DE(Corr)= -0.16364528 E(CORR)= -342.63398922 Delta=-5.83D-09 NORM(A)= 0.10463794D+01 CI/CC converged in 11 iterations to DelEn=-5.83D-09 Conv= 1.00D-07 ErrA1= 1.62D-06 Conv= 1.00D-05 Largest amplitude= 5.12D-02 Time for triples= 4.38 seconds. T4(CCSD)= -0.37281915D-02 T5(CCSD)= 0.93226196D-04 CCSD(T)= -0.34263762418D+03 Discarding MO integrals. Leave Link 913 at Tue Mar 26 00:05:04 2019, MaxMem= 33554432 cpu: 6.5 (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 (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -79.95032 -7.49241 -5.38622 -5.38622 -5.38464 Alpha occ. eigenvalues -- -0.85477 -0.51694 -0.51694 -0.38690 Alpha virt. eigenvalues -- 0.17162 0.17162 0.17615 0.45450 0.45450 Alpha virt. eigenvalues -- 0.58387 0.62754 0.63449 0.63449 0.72181 Alpha virt. eigenvalues -- 0.72181 0.78249 0.87588 1.16540 1.16540 Alpha virt. eigenvalues -- 1.52967 1.60727 1.60727 1.80398 1.80398 Alpha virt. eigenvalues -- 1.91185 2.28135 2.35122 2.35122 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -79.95032 -7.49241 -5.38622 -5.38622 -5.38464 1 1 P 1S 1.00107 -0.27012 0.00000 0.00000 -0.00200 2 2S -0.00383 1.03462 0.00000 0.00000 0.00726 3 3S 0.00080 0.03607 0.00000 0.00000 -0.00226 4 4S -0.00070 -0.02064 0.00000 0.00000 0.00291 5 5PX 0.00000 0.00000 0.00000 0.99430 0.00000 6 5PY 0.00000 0.00000 0.99430 0.00000 0.00000 7 5PZ -0.00006 -0.00640 0.00000 0.00000 0.99473 8 6PX 0.00000 0.00000 0.00000 0.01824 0.00000 9 6PY 0.00000 0.00000 0.01824 0.00000 0.00000 10 6PZ -0.00006 -0.00254 0.00000 0.00000 0.01671 11 7PX 0.00000 0.00000 0.00000 -0.00255 0.00000 12 7PY 0.00000 0.00000 -0.00255 0.00000 0.00000 13 7PZ 0.00014 0.00465 0.00000 0.00000 -0.00261 14 8D 0 -0.00001 -0.00012 0.00000 0.00000 -0.00040 15 8D+1 0.00000 0.00000 0.00000 -0.00069 0.00000 16 8D-1 0.00000 0.00000 -0.00069 0.00000 0.00000 17 8D+2 0.00000 0.00000 -0.00023 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 -0.00023 0.00000 19 2 H 1S -0.00003 -0.00034 -0.00005 0.00000 -0.00036 20 2S 0.00014 0.00400 0.00079 0.00000 -0.00085 21 3PX 0.00000 0.00000 0.00000 -0.00014 0.00000 22 3PY 0.00004 0.00047 -0.00005 0.00000 0.00014 23 3PZ -0.00003 -0.00044 0.00007 0.00000 -0.00021 24 3 H 1S -0.00003 -0.00034 0.00002 -0.00004 -0.00036 25 2S 0.00014 0.00400 -0.00039 0.00068 -0.00085 26 3PX 0.00004 0.00041 -0.00004 -0.00007 0.00012 27 3PY -0.00002 -0.00023 -0.00012 -0.00004 -0.00007 28 3PZ -0.00003 -0.00044 -0.00004 0.00006 -0.00021 29 4 H 1S -0.00003 -0.00034 0.00002 0.00004 -0.00036 30 2S 0.00014 0.00400 -0.00039 -0.00068 -0.00085 31 3PX -0.00004 -0.00041 0.00004 -0.00007 -0.00012 32 3PY -0.00002 -0.00023 -0.00012 0.00004 -0.00007 33 3PZ -0.00003 -0.00044 -0.00004 -0.00006 -0.00021 6 7 8 9 10 (A1)--O (E)--O (E)--O (A1)--O (E)--V Eigenvalues -- -0.85477 -0.51694 -0.51694 -0.38690 0.17162 1 1 P 1S 0.06203 0.00000 0.00000 0.03000 0.00000 2 2S -0.23789 0.00000 0.00000 -0.11959 0.00000 3 3S 0.42032 0.00000 0.00000 0.21784 0.00000 4 4S 0.33211 0.00000 0.00000 0.38432 0.00000 5 5PX 0.00000 0.00000 -0.17203 0.00000 -0.13011 6 5PY 0.00000 -0.17203 0.00000 0.00000 0.00000 7 5PZ 0.04492 0.00000 0.00000 -0.19831 0.00000 8 6PX 0.00000 0.00000 0.36468 0.00000 0.24143 9 6PY 0.00000 0.36468 0.00000 0.00000 0.00000 10 6PZ -0.07644 0.00000 0.00000 0.43291 0.00000 11 7PX 0.00000 0.00000 0.21048 0.00000 1.29070 12 7PY 0.00000 0.21048 0.00000 0.00000 0.00000 13 7PZ -0.02115 0.00000 0.00000 0.42335 0.00000 14 8D 0 -0.00093 0.00000 0.00000 -0.00974 0.00000 15 8D+1 0.00000 0.00000 -0.07796 0.00000 0.07007 16 8D-1 0.00000 -0.07796 0.00000 0.00000 0.00000 17 8D+2 0.00000 -0.05570 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 -0.05570 0.00000 0.07476 19 2 H 1S 0.17827 0.35977 0.00000 -0.13371 0.00000 20 2S 0.03528 0.20097 0.00000 -0.07602 0.00000 21 3PX 0.00000 0.00000 0.00709 0.00000 0.00894 22 3PY -0.01820 -0.01409 0.00000 0.00927 0.00000 23 3PZ 0.01102 0.01509 0.00000 0.00395 0.00000 24 3 H 1S 0.17827 -0.17988 0.31157 -0.13371 -0.17449 25 2S 0.03528 -0.10049 0.17405 -0.07602 -1.07673 26 3PX -0.01576 0.00917 -0.00880 0.00803 0.00974 27 3PY 0.00910 0.00180 0.00917 -0.00464 -0.00046 28 3PZ 0.01102 -0.00755 0.01307 0.00395 0.00052 29 4 H 1S 0.17827 -0.17988 -0.31157 -0.13371 0.17449 30 2S 0.03528 -0.10049 -0.17405 -0.07602 1.07673 31 3PX 0.01576 -0.00917 -0.00880 -0.00803 0.00974 32 3PY 0.00910 0.00180 -0.00917 -0.00464 0.00046 33 3PZ 0.01102 -0.00755 -0.01307 0.00395 -0.00052 11 12 13 14 15 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 0.17162 0.17615 0.45450 0.45450 0.58387 1 1 P 1S 0.00000 0.02995 0.00000 0.00000 -0.04593 2 2S 0.00000 -0.20497 0.00000 0.00000 -0.03299 3 3S 0.00000 0.07680 0.00000 0.00000 -0.76475 4 4S 0.00000 2.16108 0.00000 0.00000 0.81030 5 5PX 0.00000 0.00000 0.00000 0.12759 0.00000 6 5PY -0.13011 0.00000 0.12759 0.00000 0.00000 7 5PZ 0.00000 0.07601 0.00000 0.00000 0.22945 8 6PX 0.00000 0.00000 0.00000 -0.55805 0.00000 9 6PY 0.24143 0.00000 -0.55805 0.00000 0.00000 10 6PZ 0.00000 -0.14037 0.00000 0.00000 -0.98736 11 7PX 0.00000 0.00000 0.00000 0.22988 0.00000 12 7PY 1.29070 0.00000 0.22988 0.00000 0.00000 13 7PZ 0.00000 -1.14386 0.00000 0.00000 1.01332 14 8D 0 0.00000 0.01721 0.00000 0.00000 -0.16647 15 8D+1 0.00000 0.00000 0.00000 0.29523 0.00000 16 8D-1 0.07007 0.00000 0.29523 0.00000 0.00000 17 8D+2 0.07476 0.00000 0.25243 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.25243 0.00000 19 2 H 1S -0.20149 -0.01822 -0.52691 0.00000 0.26141 20 2S -1.24331 -1.18168 1.12812 0.00000 -0.19392 21 3PX 0.00000 0.00000 0.00000 0.00981 0.00000 22 3PY 0.01001 0.00750 -0.00978 0.00000 0.00519 23 3PZ 0.00060 -0.00229 0.01036 0.00000 0.01029 24 3 H 1S 0.10074 -0.01822 0.26346 -0.45632 0.26141 25 2S 0.62165 -1.18168 -0.56406 0.97698 -0.19392 26 3PX -0.00046 0.00649 0.00848 -0.00488 0.00450 27 3PY 0.00921 -0.00375 0.00491 0.00848 -0.00260 28 3PZ -0.00030 -0.00229 -0.00518 0.00897 0.01029 29 4 H 1S 0.10074 -0.01822 0.26346 0.45632 0.26141 30 2S 0.62165 -1.18168 -0.56406 -0.97698 -0.19392 31 3PX 0.00046 -0.00649 -0.00848 -0.00488 -0.00450 32 3PY 0.00921 -0.00375 0.00491 -0.00848 -0.00260 33 3PZ -0.00030 -0.00229 -0.00518 -0.00897 0.01029 16 17 18 19 20 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.62754 0.63449 0.63449 0.72181 0.72181 1 1 P 1S -0.01613 0.00000 0.00000 0.00000 0.00000 2 2S -0.07855 0.00000 0.00000 0.00000 0.00000 3 3S -0.39072 0.00000 0.00000 0.00000 0.00000 4 4S 0.56390 0.00000 0.00000 0.00000 0.00000 5 5PX 0.00000 -0.01377 0.00000 0.27726 0.00000 6 5PY 0.00000 0.00000 -0.01377 0.00000 0.27726 7 5PZ 0.07806 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.06972 0.00000 -1.15239 0.00000 9 6PY 0.00000 0.00000 0.06972 0.00000 -1.15239 10 6PZ -0.30328 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 -0.15094 0.00000 1.78231 0.00000 12 7PY 0.00000 0.00000 -0.15094 0.00000 1.78231 13 7PZ 0.16507 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.83078 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 -0.55539 0.00000 -0.45108 0.00000 16 8D-1 0.00000 0.00000 -0.55539 0.00000 -0.45108 17 8D+2 0.00000 0.00000 0.71659 0.00000 -0.27599 18 8D-2 0.00000 0.71659 0.00000 -0.27599 0.00000 19 2 H 1S -0.18302 0.00000 -0.01193 0.00000 0.29496 20 2S 0.02991 0.00000 0.08418 0.00000 -1.42169 21 3PX 0.00000 0.11936 0.00000 -0.02754 0.00000 22 3PY -0.06133 0.00000 -0.04408 0.00000 0.08920 23 3PZ -0.07853 0.00000 -0.06320 0.00000 -0.08808 24 3 H 1S -0.18302 -0.01033 0.00597 0.25544 -0.14748 25 2S 0.02991 0.07290 -0.04209 -1.23122 0.71085 26 3PX -0.05312 -0.00322 0.07077 0.06002 -0.05055 27 3PY 0.03067 0.07077 0.07850 -0.05055 0.00164 28 3PZ -0.07853 -0.05473 0.03160 -0.07628 0.04404 29 4 H 1S -0.18302 0.01033 0.00597 -0.25544 -0.14748 30 2S 0.02991 -0.07290 -0.04209 1.23122 0.71085 31 3PX 0.05312 -0.00322 -0.07077 0.06002 0.05055 32 3PY 0.03067 -0.07077 0.07850 0.05055 0.00164 33 3PZ -0.07853 0.05473 0.03160 0.07628 0.04404 21 22 23 24 25 (A1)--V (A1)--V (E)--V (E)--V (A2)--V Eigenvalues -- 0.78249 0.87588 1.16540 1.16540 1.52967 1 1 P 1S -0.06175 -0.08597 0.00000 0.00000 0.00000 2 2S -0.13091 -0.46770 0.00000 0.00000 0.00000 3 3S -1.17279 -2.15752 0.00000 0.00000 0.00000 4 4S 2.41615 4.56009 0.00000 0.00000 0.00000 5 5PX 0.00000 0.00000 0.05985 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.05985 0.00000 7 5PZ -0.19585 -0.02414 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 -0.17993 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 -0.17993 0.00000 10 6PZ 0.75960 0.24986 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 -0.14353 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 -0.14353 0.00000 13 7PZ -1.00773 -1.64306 0.00000 0.00000 0.00000 14 8D 0 0.23297 -0.32730 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.76632 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.76632 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.66575 0.00000 18 8D-2 0.00000 0.00000 0.66575 0.00000 0.00000 19 2 H 1S 0.55864 -0.50599 0.00000 1.01623 0.00000 20 2S -0.99712 -0.96984 0.00000 -0.47948 0.00000 21 3PX 0.00000 0.00000 -0.12584 0.00000 0.58487 22 3PY 0.09441 0.01857 0.00000 0.02752 0.00000 23 3PZ -0.04045 -0.04323 0.00000 -0.12839 0.00000 24 3 H 1S 0.55864 -0.50599 0.88008 -0.50811 0.00000 25 2S -0.99712 -0.96984 -0.41525 0.23974 0.00000 26 3PX 0.08176 0.01608 -0.01082 -0.06641 -0.29244 27 3PY -0.04721 -0.00929 -0.06641 -0.08750 -0.50651 28 3PZ -0.04045 -0.04323 -0.11119 0.06419 0.00000 29 4 H 1S 0.55864 -0.50599 -0.88008 -0.50811 0.00000 30 2S -0.99712 -0.96984 0.41525 0.23974 0.00000 31 3PX -0.08176 -0.01608 -0.01082 0.06641 -0.29244 32 3PY -0.04721 -0.00929 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-0.00025 0.00019 28 3PZ -0.00033 0.00019 0.00037 29 4 H 1S -0.00279 -0.00094 -0.00128 0.17909 30 2S -0.00056 -0.00110 -0.00143 0.08876 0.04743 31 3PX -0.00032 0.00008 0.00010 0.00827 0.00362 32 3PY -0.00008 0.00002 -0.00005 0.00478 0.00209 33 3PZ -0.00010 -0.00005 0.00002 0.00687 0.00312 31 32 33 31 3PX 0.00047 32 3PY 0.00025 0.00019 33 3PZ 0.00033 0.00019 0.00037 Full Mulliken population analysis: 1 2 3 4 5 1 1 P 1S 2.15970 2 2S -0.16084 2.28281 3 3S -0.00181 -0.03146 0.45086 4 4S 0.00296 -0.08293 0.37858 0.51687 5 5PX 0.00000 0.00000 0.00000 0.00000 2.03646 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 -0.02814 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00690 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S 0.00005 -0.00185 0.02229 0.00528 0.00000 20 2S -0.00003 0.00118 -0.00145 -0.02259 0.00000 21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00003 22 3PY 0.00001 -0.00031 0.00253 0.00077 0.00000 23 3PZ 0.00000 -0.00019 0.00160 0.00103 0.00000 24 3 H 1S 0.00005 -0.00185 0.02229 0.00528 -0.00267 25 2S -0.00003 0.00118 -0.00145 -0.02259 -0.00160 26 3PX 0.00000 -0.00023 0.00189 0.00057 -0.00008 27 3PY 0.00000 -0.00008 0.00063 0.00019 -0.00007 28 3PZ 0.00000 -0.00019 0.00160 0.00103 -0.00012 29 4 H 1S 0.00005 -0.00185 0.02229 0.00528 -0.00267 30 2S -0.00003 0.00118 -0.00145 -0.02259 -0.00160 31 3PX 0.00000 -0.00023 0.00189 0.00057 -0.00008 32 3PY 0.00000 -0.00008 0.00063 0.00019 -0.00007 33 3PZ 0.00000 -0.00019 0.00160 0.00103 -0.00012 6 7 8 9 10 6 5PY 2.03646 7 5PZ 0.00000 2.06175 8 6PX 0.00000 0.00000 0.26664 9 6PY -0.02814 0.00000 0.00000 0.26664 10 6PZ 0.00000 -0.04584 0.00000 0.00000 0.38708 11 7PX 0.00000 0.00000 0.09837 0.00000 0.00000 12 7PY -0.00690 0.00000 0.00000 0.09837 0.00000 13 7PZ 0.00000 -0.01560 0.00000 0.00000 0.23701 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S -0.00356 -0.00127 0.00000 0.07789 0.02752 20 2S -0.00213 -0.00064 0.00000 0.03842 0.01210 21 3PX 0.00000 0.00000 0.00071 0.00000 0.00000 22 3PY -0.00020 -0.00017 0.00000 0.00229 0.00252 23 3PZ -0.00017 0.00001 0.00000 0.00257 -0.00002 24 3 H 1S -0.00089 -0.00127 0.05841 0.01947 0.02752 25 2S -0.00053 -0.00064 0.02881 0.00960 0.01210 26 3PX -0.00007 -0.00012 0.00085 0.00104 0.00189 27 3PY 0.00000 -0.00004 0.00104 0.00006 0.00063 28 3PZ -0.00004 0.00001 0.00192 0.00064 -0.00002 29 4 H 1S -0.00089 -0.00127 0.05841 0.01947 0.02752 30 2S -0.00053 -0.00064 0.02881 0.00960 0.01210 31 3PX -0.00007 -0.00012 0.00085 0.00104 0.00189 32 3PY 0.00000 -0.00004 0.00104 0.00006 0.00063 33 3PZ -0.00004 0.00001 0.00192 0.00064 -0.00002 11 12 13 14 15 11 7PX 0.08862 12 7PY 0.00000 0.08862 13 7PZ 0.00000 0.00000 0.35940 14 8D 0 0.00000 0.00000 0.00000 0.00019 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.01216 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 H 1S 0.00000 0.06420 0.03318 -0.00005 0.00000 20 2S 0.00000 0.04315 0.02176 -0.00001 0.00000 21 3PX 0.00057 0.00000 0.00000 0.00000 0.00019 22 3PY 0.00000 0.00004 0.00112 0.00002 0.00000 23 3PZ 0.00000 0.00082 0.00031 0.00002 0.00000 24 3 H 1S 0.04815 0.01605 0.03318 -0.00005 0.01377 25 2S 0.03236 0.01079 0.02176 -0.00001 0.00289 26 3PX -0.00016 0.00033 0.00084 0.00001 0.00021 27 3PY 0.00033 0.00011 0.00028 0.00000 0.00027 28 3PZ 0.00062 0.00021 0.00031 0.00002 0.00003 29 4 H 1S 0.04815 0.01605 0.03318 -0.00005 0.01377 30 2S 0.03236 0.01079 0.02176 -0.00001 0.00289 31 3PX -0.00016 0.00033 0.00084 0.00001 0.00021 32 3PY 0.00033 0.00011 0.00028 0.00000 0.00027 33 3PZ 0.00062 0.00021 0.00031 0.00002 0.00003 16 17 18 19 20 16 8D-1 0.01216 17 8D+2 0.00000 0.00621 18 8D-2 0.00000 0.00000 0.00621 19 2 H 1S 0.01836 0.01012 0.00000 0.35819 20 2S 0.00386 0.00213 0.00000 0.12157 0.09486 21 3PX 0.00000 0.00000 -0.00021 0.00000 0.00000 22 3PY 0.00057 0.00011 0.00000 0.00000 0.00000 23 3PZ 0.00003 0.00037 0.00000 0.00000 0.00000 24 3 H 1S 0.00459 0.00253 0.00759 -0.00070 -0.00608 25 2S 0.00096 0.00053 0.00159 -0.00608 -0.01037 26 3PX 0.00027 -0.00009 0.00012 0.00002 -0.00008 27 3PY 0.00002 -0.00004 -0.00009 0.00015 0.00020 28 3PZ 0.00001 0.00009 0.00027 0.00000 0.00000 29 4 H 1S 0.00459 0.00253 0.00759 -0.00070 -0.00608 30 2S 0.00096 0.00053 0.00159 -0.00608 -0.01037 31 3PX 0.00027 -0.00009 0.00012 0.00002 -0.00008 32 3PY 0.00002 -0.00004 -0.00009 0.00015 0.00020 33 3PZ 0.00001 0.00009 0.00027 0.00000 0.00000 21 22 23 24 25 21 3PX 0.00010 22 3PY 0.00000 0.00123 23 3PZ 0.00000 0.00000 0.00073 24 3 H 1S 0.00007 0.00010 0.00000 0.35819 25 2S 0.00014 -0.00001 0.00000 0.12157 0.09486 26 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4 H 1S 0.00007 0.00010 0.00000 -0.00070 -0.00608 30 2S 0.00014 -0.00001 0.00000 -0.00608 -0.01037 31 3PX 0.00000 0.00001 0.00000 0.00016 0.00013 32 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 0.00095 27 3PY 0.00000 0.00038 28 3PZ 0.00000 0.00000 0.00073 29 4 H 1S 0.00016 0.00000 0.00000 0.35819 30 2S 0.00013 0.00000 0.00000 0.12157 0.09486 31 3PX 0.00003 0.00000 0.00000 0.00000 0.00000 32 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 31 3PX 0.00095 32 3PY 0.00000 0.00038 33 3PZ 0.00000 0.00000 0.00073 Gross orbital populations: Total Alpha Beta Spin 1 1 P 1S 2.00008 1.00004 1.00004 0.00000 2 2S 2.00407 1.00203 1.00203 0.00000 3 3S 0.87107 0.43554 0.43554 0.00000 4 4S 0.76897 0.38448 0.38448 0.00000 5 5PX 1.99231 0.99615 0.99615 0.00000 6 5PY 1.99231 0.99615 0.99615 0.00000 7 5PZ 1.99409 0.99705 0.99705 0.00000 8 6PX 0.51967 0.25983 0.25983 0.00000 9 6PY 0.51967 0.25983 0.25983 0.00000 10 6PZ 0.70460 0.35230 0.35230 0.00000 11 7PX 0.34325 0.17163 0.17163 0.00000 12 7PY 0.34325 0.17163 0.17163 0.00000 13 7PZ 0.74990 0.37495 0.37495 0.00000 14 8D 0 0.00011 0.00006 0.00006 0.00000 15 8D+1 0.04668 0.02334 0.02334 0.00000 16 8D-1 0.04668 0.02334 0.02334 0.00000 17 8D+2 0.02496 0.01248 0.01248 0.00000 18 8D-2 0.02496 0.01248 0.01248 0.00000 19 2 H 1S 0.71867 0.35933 0.35933 0.00000 20 2S 0.27952 0.13976 0.13976 0.00000 21 3PX 0.00176 0.00088 0.00088 0.00000 22 3PY 0.01074 0.00537 0.00537 0.00000 23 3PZ 0.00711 0.00356 0.00356 0.00000 24 3 H 1S 0.71867 0.35933 0.35933 0.00000 25 2S 0.27952 0.13976 0.13976 0.00000 26 3PX 0.00849 0.00425 0.00425 0.00000 27 3PY 0.00400 0.00200 0.00200 0.00000 28 3PZ 0.00711 0.00356 0.00356 0.00000 29 4 H 1S 0.71867 0.35933 0.35933 0.00000 30 2S 0.27952 0.13976 0.13976 0.00000 31 3PX 0.00849 0.00425 0.00425 0.00000 32 3PY 0.00400 0.00200 0.00200 0.00000 33 3PZ 0.00711 0.00356 0.00356 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 P 13.852250 0.364793 0.364793 0.364793 2 H 0.364793 0.698254 -0.022629 -0.022629 3 H 0.364793 -0.022629 0.698254 -0.022629 4 H 0.364793 -0.022629 -0.022629 0.698254 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 0.053371 0.000000 2 H -0.017790 0.000000 3 H -0.017790 0.000000 4 H -0.017790 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): = 55.3699 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.7205 Tot= 0.7205 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.8478 YY= -14.8478 ZZ= -17.0759 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7427 YY= 0.7427 ZZ= -1.4854 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.1828 ZZZ= -1.6593 XYY= 0.0000 XXY= 0.1828 XXZ= -0.1614 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1614 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.0211 YYYY= -31.0211 ZZZZ= -34.5731 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.5098 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.3404 XXZZ= -10.4840 YYZZ= -10.4840 XXYZ= 0.5098 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.751352843320D+01 E-N=-8.506001570726D+02 KE= 3.423831434837D+02 Symmetry A' KE= 3.108239635281D+02 Symmetry A" KE= 3.155917995559D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -79.950315 106.213634 2 (A1)--O -7.492415 15.855327 3 (E)--O -5.386221 14.770446 4 (E)--O -5.386221 14.770446 5 (A1)--O -5.384640 14.782757 6 (A1)--O -0.854766 1.452347 7 (E)--O -0.516942 1.009144 8 (E)--O -0.516942 1.009144 9 (A1)--O -0.386903 1.328327 10 (E)--V 0.171621 0.771102 11 (E)--V 0.171621 0.771102 12 (A1)--V 0.176154 0.800903 13 (E)--V 0.454495 1.068586 14 (E)--V 0.454495 1.068586 15 (A1)--V 0.583867 2.053364 16 (A1)--V 0.627537 1.340519 17 (E)--V 0.634488 1.254667 18 (E)--V 0.634488 1.254667 19 (E)--V 0.721812 2.344654 20 (E)--V 0.721812 2.344654 21 (A1)--V 0.782494 2.544090 22 (A1)--V 0.875876 1.723264 23 (E)--V 1.165396 2.012637 24 (E)--V 1.165396 2.012637 25 (A2)--V 1.529669 1.907091 26 (E)--V 1.607270 1.994863 27 (E)--V 1.607270 1.994863 28 (E)--V 1.803979 2.220383 29 (E)--V 1.803979 2.220383 30 (A1)--V 1.911852 2.401657 31 (A1)--V 2.281353 3.478354 32 (E)--V 2.351218 3.431799 33 (E)--V 2.351218 3.431799 Total kinetic energy from orbitals= 3.423831434837D+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 Tue Mar 26 00:05:04 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H3P1\LOOS\26-Mar-2019\0\ \#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\P\X,1,1.\H,1,1.4220557 2,2,122.9486097\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=-342.47 03439\MP2=-342.6051642\MP3=-342.6293284\PUHF=-342.4703439\PMP2-0=-342. 6051642\MP4SDQ=-342.6332769\CCSD=-342.6339892\CCSD(T)=-342.6376242\RMS D=1.519e-09\PG=C03V [C3(P1),3SGV(H1)]\\@ ... UNTIL SCIENCE IS MIXED WITH EMOTION AND APPEALS TO THE HEART AND IMAGINATION , IT IS LIKE DEAD INORGANIC MATTER; AND WHEN IT IS SO MIXED AND SO TRANSFORMED IT IS LITERATURE. -- JOHN BURROUGHS Job cpu time: 0 days 0 hours 0 minutes 8.1 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 26 00:05:04 2019.