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/43352/Gau-7616.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7617. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 5-Apr-2019 ****************************************** ----------------------------------------------------------------- #p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint ----------------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Fri Apr 5 16:40:49 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 Fri Apr 5 16:40:49 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 Fri Apr 5 16:40:49 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 10 primitive shells out of 74 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 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.243597362076 0.4170000000D-01 0.1000000000D+01 Atom P1 Shell 6 P 6 bf 6 - 8 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 7 P 6 bf 9 - 11 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 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.243597362076 0.1186000000D+00 0.1000000000D+01 Atom P1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.243597362076 0.3430000000D-01 0.1000000000D+01 Atom P1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.243597362076 0.3730000000D+00 0.1000000000D+01 Atom P1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.243597362076 0.1130000000D+00 0.1000000000D+01 Atom H2 Shell 12 S 3 bf 28 - 28 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 13 S 1 bf 29 - 29 0.000000000000 2.255067787720 -1.217986810379 0.1220000000D+00 0.1000000000D+01 Atom H2 Shell 14 S 1 bf 30 - 30 0.000000000000 2.255067787720 -1.217986810379 0.2974000000D-01 0.1000000000D+01 Atom H2 Shell 15 P 1 bf 31 - 33 0.000000000000 2.255067787720 -1.217986810379 0.7270000000D+00 0.1000000000D+01 Atom H2 Shell 16 P 1 bf 34 - 36 0.000000000000 2.255067787720 -1.217986810379 0.1410000000D+00 0.1000000000D+01 Atom H3 Shell 17 S 3 bf 37 - 37 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 18 S 1 bf 38 - 38 1.952945991421 -1.127533893860 -1.217986810379 0.1220000000D+00 0.1000000000D+01 Atom H3 Shell 19 S 1 bf 39 - 39 1.952945991421 -1.127533893860 -1.217986810379 0.2974000000D-01 0.1000000000D+01 Atom H3 Shell 20 P 1 bf 40 - 42 1.952945991421 -1.127533893860 -1.217986810379 0.7270000000D+00 0.1000000000D+01 Atom H3 Shell 21 P 1 bf 43 - 45 1.952945991421 -1.127533893860 -1.217986810379 0.1410000000D+00 0.1000000000D+01 Atom H4 Shell 22 S 3 bf 46 - 46 -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 23 S 1 bf 47 - 47 -1.952945991421 -1.127533893860 -1.217986810379 0.1220000000D+00 0.1000000000D+01 Atom H4 Shell 24 S 1 bf 48 - 48 -1.952945991421 -1.127533893860 -1.217986810379 0.2974000000D-01 0.1000000000D+01 Atom H4 Shell 25 P 1 bf 49 - 51 -1.952945991421 -1.127533893860 -1.217986810379 0.7270000000D+00 0.1000000000D+01 Atom H4 Shell 26 P 1 bf 52 - 54 -1.952945991421 -1.127533893860 -1.217986810379 0.1410000000D+00 0.1000000000D+01 There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 19 symmetry adapted cartesian basis functions of A" symmetry. There are 35 symmetry adapted basis functions of A' symmetry. There are 19 symmetry adapted basis functions of A" symmetry. 54 basis functions, 114 primitive gaussians, 56 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 Fri Apr 5 16:40:49 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= 54 RedAO= T EigKep= 3.88D-04 NBF= 35 19 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 35 19 Leave Link 302 at Fri Apr 5 16:40:50 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 5 16:40:50 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.97D-02 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -342.195377874234 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) The electronic state of the initial guess is 1-A1. Leave Link 401 at Fri Apr 5 16:40:50 2019, MaxMem= 33554432 cpu: 0.3 (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=2009396. IVT= 28906 IEndB= 28906 NGot= 33554432 MDV= 32405853 LenX= 32405853 LenY= 32402276 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= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -342.450873934678 DIIS: error= 2.70D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -342.450873934678 IErMin= 1 ErrMin= 2.70D-02 ErrMax= 2.70D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-02 BMatP= 3.76D-02 IDIUse=3 WtCom= 7.30D-01 WtEn= 2.70D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.458 Goal= None Shift= 0.000 GapD= 0.458 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=5.11D-03 MaxDP=7.51D-02 OVMax= 4.13D-02 Cycle 2 Pass 1 IDiag 1: E= -342.471271986007 Delta-E= -0.020398051329 Rises=F Damp=F DIIS: error= 2.40D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -342.471271986007 IErMin= 2 ErrMin= 2.40D-03 ErrMax= 2.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-04 BMatP= 3.76D-02 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.40D-02 Coeff-Com: -0.404D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.395D-01 0.104D+01 Gap= 0.425 Goal= None Shift= 0.000 RMSDP=9.22D-04 MaxDP=2.19D-02 DE=-2.04D-02 OVMax= 9.55D-03 Cycle 3 Pass 1 IDiag 1: E= -342.471893561652 Delta-E= -0.000621575645 Rises=F Damp=F DIIS: error= 8.16D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -342.471893561652 IErMin= 3 ErrMin= 8.16D-04 ErrMax= 8.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-05 BMatP= 3.87D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.16D-03 Coeff-Com: -0.210D-02-0.424D-01 0.104D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.208D-02-0.420D-01 0.104D+01 Gap= 0.422 Goal= None Shift= 0.000 RMSDP=1.98D-04 MaxDP=1.84D-03 DE=-6.22D-04 OVMax= 3.27D-03 Cycle 4 Pass 1 IDiag 1: E= -342.471958396685 Delta-E= -0.000064835033 Rises=F Damp=F DIIS: error= 3.51D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -342.471958396685 IErMin= 4 ErrMin= 3.51D-04 ErrMax= 3.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-06 BMatP= 2.24D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.51D-03 Coeff-Com: 0.130D-02-0.696D-01-0.110D+00 0.118D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.130D-02-0.693D-01-0.109D+00 0.118D+01 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=1.10D-04 MaxDP=1.35D-03 DE=-6.48D-05 OVMax= 1.83D-03 Cycle 5 Pass 1 IDiag 1: E= -342.471967778467 Delta-E= -0.000009381783 Rises=F Damp=F DIIS: error= 5.44D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -342.471967778467 IErMin= 5 ErrMin= 5.44D-05 ErrMax= 5.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-08 BMatP= 2.66D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-03 0.129D-01-0.190D-01-0.226D+00 0.123D+01 Coeff: 0.115D-03 0.129D-01-0.190D-01-0.226D+00 0.123D+01 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=2.25D-05 MaxDP=3.19D-04 DE=-9.38D-06 OVMax= 3.44D-04 Cycle 6 Pass 1 IDiag 1: E= -342.471968150014 Delta-E= -0.000000371546 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -342.471968150014 IErMin= 6 ErrMin= 1.05D-05 ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-09 BMatP= 8.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.616D-04 0.133D-02 0.895D-02-0.309D-01-0.119D+00 0.114D+01 Coeff: -0.616D-04 0.133D-02 0.895D-02-0.309D-01-0.119D+00 0.114D+01 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=2.90D-06 MaxDP=3.83D-05 DE=-3.72D-07 OVMax= 6.80D-05 Cycle 7 Pass 1 IDiag 1: E= -342.471968158864 Delta-E= -0.000000008851 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -342.471968158864 IErMin= 7 ErrMin= 1.07D-06 ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.28D-11 BMatP= 2.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.655D-05-0.628D-03-0.380D-03 0.115D-01-0.278D-01-0.114D+00 Coeff-Com: 0.113D+01 Coeff: 0.655D-05-0.628D-03-0.380D-03 0.115D-01-0.278D-01-0.114D+00 Coeff: 0.113D+01 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=4.04D-07 MaxDP=4.98D-06 DE=-8.85D-09 OVMax= 6.35D-06 Cycle 8 Pass 1 IDiag 1: E= -342.471968159020 Delta-E= -0.000000000155 Rises=F Damp=F DIIS: error= 1.96D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -342.471968159020 IErMin= 8 ErrMin= 1.96D-07 ErrMax= 1.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.01D-13 BMatP= 5.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.803D-06 0.111D-03-0.202D-04-0.189D-02 0.635D-02 0.123D-01 Coeff-Com: -0.247D+00 0.123D+01 Coeff: -0.803D-06 0.111D-03-0.202D-04-0.189D-02 0.635D-02 0.123D-01 Coeff: -0.247D+00 0.123D+01 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=4.75D-08 MaxDP=4.35D-07 DE=-1.55D-10 OVMax= 1.08D-06 Cycle 9 Pass 1 IDiag 1: E= -342.471968159023 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.75D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -342.471968159023 IErMin= 9 ErrMin= 3.75D-08 ErrMax= 3.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-14 BMatP= 9.01D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.685D-07-0.199D-04 0.121D-04 0.339D-03-0.144D-02-0.623D-03 Coeff-Com: 0.482D-01-0.381D+00 0.133D+01 Coeff: 0.685D-07-0.199D-04 0.121D-04 0.339D-03-0.144D-02-0.623D-03 Coeff: 0.482D-01-0.381D+00 0.133D+01 Gap= 0.423 Goal= None Shift= 0.000 RMSDP=9.39D-09 MaxDP=1.45D-07 DE=-3.07D-12 OVMax= 1.87D-07 SCF Done: E(ROHF) = -342.471968159 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0004 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 3.423380081075D+02 PE=-8.505032310901D+02 EE= 1.481797263903D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Fri Apr 5 16:40:51 2019, MaxMem= 33554432 cpu: 0.4 (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= 2.97D-02 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 6.48D-06 Largest core mixing into a valence orbital is 5.14D-06 Largest valence mixing into a core orbital is 6.48D-06 Largest core mixing into a valence orbital is 5.14D-06 Range of M.O.s used for correlation: 2 54 NBasis= 54 NAE= 9 NBE= 9 NFC= 1 NFV= 0 NROrb= 53 NOA= 8 NOB= 8 NVA= 45 NVB= 45 **** Warning!!: The largest alpha MO coefficient is 0.27004035D+02 **** Warning!!: The largest beta MO coefficient is 0.27004035D+02 Singles contribution to E2= -0.3277401215D-15 Leave Link 801 at Fri Apr 5 16:40:51 2019, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 8 LenV= 33314186 LASXX= 264082 LTotXX= 264082 LenRXX= 551312 LTotAB= 287230 MaxLAS= 522792 LenRXY= 0 NonZer= 815394 LenScr= 1769472 LnRSAI= 522792 LnScr1= 1441792 LExtra= 0 Total= 4285368 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 8. (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= 8 LenV= 33314186 LASXX= 264082 LTotXX= 264082 LenRXX= 471336 LTotAB= 207254 MaxLAS= 522792 LenRXY= 0 NonZer= 735418 LenScr= 1572864 LnRSAI= 522792 LnScr1= 1441792 LExtra= 0 Total= 4008784 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 8. (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 = 0.6362806911D-02 E2= -0.1357055064D-01 alpha-beta T2 = 0.5413874371D-01 E2= -0.1240485946D+00 beta-beta T2 = 0.6362806911D-02 E2= -0.1357055064D-01 ANorm= 0.1032891261D+01 E2 = -0.1511896959D+00 EUMP2 = -0.34262315785490D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.34247196816D+03 E(PMP2)= -0.34262315785D+03 Leave Link 804 at Fri Apr 5 16:40:52 2019, MaxMem= 33554432 cpu: 1.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 1 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=1941116. 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= 1485 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= 184 NAB= 64 NAA= 28 NBB= 28. DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. MP4(R+Q)= 0.28019226D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 3.7671314D-02 conv= 1.00D-05. RLE energy= -0.1477198519 E3= -0.24467877D-01 EROMP3= -0.34264762573D+03 E4(SDQ)= -0.37166586D-02 ROMP4(SDQ)= -0.34265134239D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.14763835 E(Corr)= -342.61960651 NORM(A)= 0.10311058D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 2.5878905D-01 conv= 1.00D-05. RLE energy= -0.1529752059 DE(Corr)= -0.17165374 E(CORR)= -342.64362190 Delta=-2.40D-02 NORM(A)= 0.10335707D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 2.1726182D-01 conv= 1.00D-05. RLE energy= -0.1648633961 DE(Corr)= -0.17292049 E(CORR)= -342.64488865 Delta=-1.27D-03 NORM(A)= 0.10401556D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 1.2333062D-01 conv= 1.00D-05. RLE energy= -0.1784757393 DE(Corr)= -0.17593727 E(CORR)= -342.64790543 Delta=-3.02D-03 NORM(A)= 0.10493821D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 1.1903951D-02 conv= 1.00D-05. RLE energy= -0.1800672700 DE(Corr)= -0.17949386 E(CORR)= -342.65146202 Delta=-3.56D-03 NORM(A)= 0.10506349D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 2.2727203D-03 conv= 1.00D-05. RLE energy= -0.1798342815 DE(Corr)= -0.17989532 E(CORR)= -342.65186347 Delta=-4.01D-04 NORM(A)= 0.10504852D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 4.4457468D-04 conv= 1.00D-05. RLE energy= -0.1798457647 DE(Corr)= -0.17984042 E(CORR)= -342.65180858 Delta= 5.49D-05 NORM(A)= 0.10505007D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 1.3376479D-04 conv= 1.00D-05. RLE energy= -0.1798434581 DE(Corr)= -0.17984421 E(CORR)= -342.65181237 Delta=-3.80D-06 NORM(A)= 0.10504981D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 4.1951974D-05 conv= 1.00D-05. RLE energy= -0.1798429989 DE(Corr)= -0.17984304 E(CORR)= -342.65181120 Delta= 1.17D-06 NORM(A)= 0.10504979D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 1.4761651D-05 conv= 1.00D-05. RLE energy= -0.1798429966 DE(Corr)= -0.17984303 E(CORR)= -342.65181118 Delta= 1.92D-08 NORM(A)= 0.10504979D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 184 NAB= 64 NAA= 28 NBB= 28. Norm of the A-vectors is 5.4500572D-06 conv= 1.00D-05. RLE energy= -0.1798430616 DE(Corr)= -0.17984301 E(CORR)= -342.65181117 Delta= 1.22D-08 NORM(A)= 0.10504980D+01 CI/CC converged in 11 iterations to DelEn= 1.22D-08 Conv= 1.00D-07 ErrA1= 5.45D-06 Conv= 1.00D-05 Largest amplitude= 3.51D-02 Time for triples= 12.42 seconds. T4(CCSD)= -0.50693961D-02 T5(CCSD)= 0.11638181D-03 CCSD(T)= -0.34265676419D+03 Discarding MO integrals. Leave Link 913 at Fri Apr 5 16:41:40 2019, MaxMem= 33554432 cpu: 23.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -79.95571 -7.49634 -5.39020 -5.39020 -5.38881 Alpha occ. eigenvalues -- -0.85641 -0.51846 -0.51846 -0.38828 Alpha virt. eigenvalues -- 0.03454 0.07056 0.07056 0.09879 0.09879 Alpha virt. eigenvalues -- 0.10253 0.16644 0.20583 0.20583 0.26292 Alpha virt. eigenvalues -- 0.26492 0.26492 0.35885 0.39419 0.39419 Alpha virt. eigenvalues -- 0.47379 0.47455 0.47455 0.48466 0.48466 Alpha virt. eigenvalues -- 0.49438 0.55359 0.59738 0.59738 0.86269 Alpha virt. eigenvalues -- 0.87528 0.87528 0.89860 0.94177 0.94177 Alpha virt. eigenvalues -- 0.97580 1.01915 1.01915 1.28716 1.28716 Alpha virt. eigenvalues -- 1.50157 1.77852 1.81076 1.81076 2.00811 Alpha virt. eigenvalues -- 2.00811 2.04214 2.34380 2.37817 2.37817 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -79.95571 -7.49634 -5.39020 -5.39020 -5.38881 1 1 P 1S 1.00108 -0.26985 0.00000 0.00000 -0.00194 2 2S -0.00367 1.03746 0.00000 0.00000 0.00682 3 3S 0.00131 0.04517 0.00000 0.00000 -0.00273 4 4S -0.00441 -0.08727 0.00000 0.00000 0.00718 5 5S -0.00060 -0.00991 0.00000 0.00000 0.00376 6 6PX 0.00000 0.00000 0.00000 0.99422 0.00000 7 6PY 0.00000 0.00000 0.99422 0.00000 0.00000 8 6PZ -0.00006 -0.00621 0.00000 0.00000 0.99469 9 7PX 0.00000 0.00000 0.00000 0.01907 0.00000 10 7PY 0.00000 0.00000 0.01907 0.00000 0.00000 11 7PZ -0.00006 -0.00264 0.00000 0.00000 0.01714 12 8PX 0.00000 0.00000 0.00000 -0.01274 0.00000 13 8PY 0.00000 0.00000 -0.01274 0.00000 0.00000 14 8PZ 0.00160 0.03121 0.00000 0.00000 -0.00712 15 9PX 0.00000 0.00000 0.00000 0.00017 0.00000 16 9PY 0.00000 0.00000 0.00017 0.00000 0.00000 17 9PZ 0.00011 0.00199 0.00000 0.00000 -0.00043 18 10D 0 0.00000 0.00003 0.00000 0.00000 -0.00057 19 10D+1 0.00000 0.00000 0.00000 -0.00076 0.00000 20 10D-1 0.00000 0.00000 -0.00076 0.00000 0.00000 21 10D+2 0.00000 0.00000 -0.00016 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 -0.00016 0.00000 23 11D 0 -0.00010 -0.00225 0.00000 0.00000 0.00173 24 11D+1 0.00000 0.00000 0.00000 0.00407 0.00000 25 11D-1 0.00000 0.00000 0.00407 0.00000 0.00000 26 11D+2 0.00000 0.00000 0.00148 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00148 0.00000 28 2 H 1S -0.00001 0.00019 0.00029 0.00000 -0.00047 29 2S 0.00150 0.02842 0.01131 0.00000 -0.00343 30 3S 0.00008 0.00113 -0.00075 0.00000 -0.00050 31 4PX 0.00000 0.00000 0.00000 -0.00011 0.00000 32 4PY 0.00004 0.00043 -0.00009 0.00000 0.00019 33 4PZ -0.00004 -0.00040 0.00009 0.00000 -0.00026 34 5PX 0.00000 0.00000 0.00000 0.00150 0.00000 35 5PY -0.00050 -0.00906 -0.00176 0.00000 0.00099 36 5PZ 0.00021 0.00333 0.00165 0.00000 0.00066 37 3 H 1S -0.00001 0.00019 -0.00015 0.00025 -0.00047 38 2S 0.00150 0.02842 -0.00566 0.00980 -0.00343 39 3S 0.00008 0.00113 0.00038 -0.00065 -0.00050 40 4PX 0.00003 0.00037 -0.00001 -0.00010 0.00016 41 4PY -0.00002 -0.00022 -0.00010 -0.00001 -0.00009 42 4PZ -0.00004 -0.00040 -0.00004 0.00008 -0.00026 43 5PX -0.00043 -0.00784 0.00141 -0.00095 0.00086 44 5PY 0.00025 0.00453 0.00068 0.00141 -0.00049 45 5PZ 0.00021 0.00333 -0.00082 0.00143 0.00066 46 4 H 1S -0.00001 0.00019 -0.00015 -0.00025 -0.00047 47 2S 0.00150 0.02842 -0.00566 -0.00980 -0.00343 48 3S 0.00008 0.00113 0.00038 0.00065 -0.00050 49 4PX -0.00003 -0.00037 0.00001 -0.00010 -0.00016 50 4PY -0.00002 -0.00022 -0.00010 0.00001 -0.00009 51 4PZ -0.00004 -0.00040 -0.00004 -0.00008 -0.00026 52 5PX 0.00043 0.00784 -0.00141 -0.00095 -0.00086 53 5PY 0.00025 0.00453 0.00068 -0.00141 -0.00049 54 5PZ 0.00021 0.00333 -0.00082 -0.00143 0.00066 6 7 8 9 10 (A1)--O (E)--O (E)--O (A1)--O (A1)--V Eigenvalues -- -0.85641 -0.51846 -0.51846 -0.38828 0.03454 1 1 P 1S 0.06209 0.00000 0.00000 0.02981 0.01138 2 2S -0.23794 0.00000 0.00000 -0.11836 -0.06790 3 3S 0.42121 0.00000 0.00000 0.21759 0.04505 4 4S 0.32885 0.00000 0.00000 0.41208 1.06010 5 5S -0.00229 0.00000 0.00000 0.05400 3.49821 6 6PX 0.00000 -0.17166 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 -0.17166 0.00000 0.00000 8 6PZ 0.04473 0.00000 0.00000 -0.19830 0.01848 9 7PX 0.00000 0.35793 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.35793 0.00000 0.00000 11 7PZ -0.07573 0.00000 0.00000 0.43773 -0.02899 12 8PX 0.00000 0.37259 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.37259 0.00000 0.00000 14 8PZ -0.02215 0.00000 0.00000 0.37576 -0.75161 15 9PX 0.00000 -0.00156 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 -0.00156 0.00000 0.00000 17 9PZ 0.00008 0.00000 0.00000 0.03754 -0.84563 18 10D 0 -0.00203 0.00000 0.00000 -0.00665 -0.00475 19 10D+1 0.00000 -0.07709 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 -0.07709 0.00000 0.00000 21 10D+2 0.00000 0.00000 -0.05665 0.00000 0.00000 22 10D-2 0.00000 -0.05665 0.00000 0.00000 0.00000 23 11D 0 0.00324 0.00000 0.00000 -0.00975 0.09528 24 11D+1 0.00000 -0.06557 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 -0.06557 0.00000 0.00000 26 11D+2 0.00000 0.00000 -0.03408 0.00000 0.00000 27 11D-2 0.00000 -0.03408 0.00000 0.00000 0.00000 28 2 H 1S 0.17824 0.00000 0.35901 -0.13389 0.00402 29 2S 0.03433 0.00000 -0.00184 -0.09915 -0.70999 30 3S 0.00234 0.00000 0.02401 -0.00625 -1.28895 31 4PX 0.00000 0.00617 0.00000 0.00000 0.00000 32 4PY -0.01796 0.00000 -0.01392 0.00925 -0.00391 33 4PZ 0.01112 0.00000 0.01448 0.00423 0.00212 34 5PX 0.00000 -0.01171 0.00000 0.00000 0.00000 35 5PY -0.00090 0.00000 0.04180 0.00724 0.19974 36 5PZ 0.00105 0.00000 -0.02845 -0.00529 -0.03518 37 3 H 1S 0.17824 0.31091 -0.17950 -0.13389 0.00402 38 2S 0.03433 -0.00159 0.00092 -0.09915 -0.70999 39 3S 0.00234 0.02080 -0.01201 -0.00625 -1.28895 40 4PX -0.01555 -0.00890 0.00870 0.00801 -0.00338 41 4PY 0.00898 0.00870 0.00115 -0.00463 0.00195 42 4PZ 0.01112 0.01254 -0.00724 0.00423 0.00212 43 5PX -0.00078 0.02842 -0.02317 0.00627 0.17298 44 5PY 0.00045 -0.02317 0.00167 -0.00362 -0.09987 45 5PZ 0.00105 -0.02464 0.01423 -0.00529 -0.03518 46 4 H 1S 0.17824 -0.31091 -0.17950 -0.13389 0.00402 47 2S 0.03433 0.00159 0.00092 -0.09915 -0.70999 48 3S 0.00234 -0.02080 -0.01201 -0.00625 -1.28895 49 4PX 0.01555 -0.00890 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0.00064 0.00032 0.00000 45 5PZ -0.00089 -0.00421 -0.00140 -0.00172 0.00001 46 4 H 1S 0.02775 0.08505 0.02835 0.02981 -0.00017 47 2S 0.01567 -0.00063 -0.00021 0.02453 0.00000 48 3S 0.00022 0.00252 0.00084 0.00058 -0.00002 49 4PX 0.00189 -0.00028 0.00056 0.00075 0.00000 50 4PY 0.00063 0.00056 0.00012 0.00025 0.00000 51 4PZ -0.00003 0.00105 0.00035 0.00029 0.00000 52 5PX 0.00114 0.00671 -0.00305 0.00097 -0.00003 53 5PY 0.00038 -0.00305 0.00064 0.00032 0.00000 54 5PZ -0.00089 -0.00421 -0.00140 -0.00172 0.00001 16 17 18 19 20 16 9PY 0.00000 17 9PZ 0.00000 0.00283 18 10D 0 0.00000 0.00000 0.00010 19 10D+1 0.00000 0.00000 0.00000 0.01189 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.01189 21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00000 0.00000 0.00006 0.00000 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00560 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00560 26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 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48 3S -0.00001 0.00010 0.00000 0.00002 0.00001 49 4PX 0.00000 0.00001 0.00000 0.00021 0.00025 50 4PY 0.00000 0.00000 0.00000 0.00025 0.00001 51 4PZ 0.00000 0.00002 0.00002 0.00002 0.00001 52 5PX 0.00000 0.00003 0.00001 0.00017 -0.00028 53 5PY 0.00000 0.00001 0.00000 -0.00028 0.00003 54 5PZ 0.00000 -0.00016 -0.00001 0.00050 0.00017 21 22 23 24 25 21 10D+2 0.00642 22 10D-2 0.00000 0.00642 23 11D 0 0.00000 0.00000 0.00023 24 11D+1 0.00000 0.00000 0.00000 0.00863 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00863 26 11D+2 0.00214 0.00000 0.00000 0.00000 0.00000 27 11D-2 0.00000 0.00214 0.00000 0.00000 0.00000 28 2 H 1S 0.01027 0.00000 -0.00009 0.00000 0.01581 29 2S -0.00002 0.00000 -0.00004 0.00000 -0.00009 30 3S 0.00002 0.00000 0.00000 0.00000 0.00013 31 4PX 0.00000 -0.00019 0.00000 0.00013 0.00000 32 4PY 0.00011 0.00000 0.00004 0.00000 0.00000 33 4PZ 0.00036 0.00000 0.00000 0.00000 -0.00028 34 5PX 0.00000 0.00036 0.00000 -0.00053 0.00000 35 5PY 0.00062 0.00000 0.00003 0.00000 0.00068 36 5PZ -0.00030 0.00000 -0.00004 0.00000 0.00144 37 3 H 1S 0.00257 0.00770 -0.00009 0.01185 0.00395 38 2S 0.00000 -0.00001 -0.00004 -0.00007 -0.00002 39 3S 0.00000 0.00001 0.00000 0.00009 0.00003 40 4PX -0.00009 0.00012 0.00003 -0.00005 0.00008 41 4PY -0.00003 -0.00009 0.00001 0.00008 0.00002 42 4PZ 0.00009 0.00027 0.00000 -0.00021 -0.00007 43 5PX 0.00046 0.00010 0.00002 0.00067 -0.00029 44 5PY -0.00003 0.00046 0.00001 -0.00029 0.00006 45 5PZ -0.00007 -0.00022 -0.00004 0.00108 0.00036 46 4 H 1S 0.00257 0.00770 -0.00009 0.01185 0.00395 47 2S 0.00000 -0.00001 -0.00004 -0.00007 -0.00002 48 3S 0.00000 0.00001 0.00000 0.00009 0.00003 49 4PX -0.00009 0.00012 0.00003 -0.00005 0.00008 50 4PY -0.00003 -0.00009 0.00001 0.00008 0.00002 51 4PZ 0.00009 0.00027 0.00000 -0.00021 -0.00007 52 5PX 0.00046 0.00010 0.00002 0.00067 -0.00029 53 5PY -0.00003 0.00046 0.00001 -0.00029 0.00006 54 5PZ -0.00007 -0.00022 -0.00004 0.00108 0.00036 26 27 28 29 30 26 11D+2 0.00233 27 11D-2 0.00000 0.00233 28 2 H 1S 0.00634 0.00000 0.35717 29 2S -0.00003 0.00000 0.02568 0.02393 30 3S 0.00005 0.00000 0.00600 0.00096 0.00125 31 4PX 0.00000 -0.00010 0.00000 0.00000 0.00000 32 4PY -0.00012 0.00000 0.00000 0.00000 0.00000 33 4PZ 0.00008 0.00000 0.00000 0.00000 0.00000 34 5PX 0.00000 0.00042 0.00000 0.00000 0.00000 35 5PY 0.00102 0.00000 0.00000 0.00000 0.00000 36 5PZ -0.00021 0.00000 0.00000 0.00000 0.00000 37 3 H 1S 0.00158 0.00475 -0.00069 0.00609 -0.00121 38 2S -0.00001 -0.00002 0.00609 0.00928 0.00075 39 3S 0.00001 0.00004 -0.00121 0.00075 -0.00039 40 4PX -0.00010 -0.00002 0.00002 0.00015 -0.00001 41 4PY -0.00001 -0.00010 0.00013 0.00015 0.00001 42 4PZ 0.00002 0.00006 0.00000 0.00000 0.00000 43 5PX 0.00061 0.00027 0.00290 0.00041 0.00014 44 5PY -0.00003 0.00061 0.00063 0.00044 0.00003 45 5PZ -0.00005 -0.00016 0.00000 0.00000 0.00000 46 4 H 1S 0.00158 0.00475 -0.00069 0.00609 -0.00121 47 2S -0.00001 -0.00002 0.00609 0.00928 0.00075 48 3S 0.00001 0.00004 -0.00121 0.00075 -0.00039 49 4PX -0.00010 -0.00002 0.00002 0.00015 -0.00001 50 4PY -0.00001 -0.00010 0.00013 0.00015 0.00001 51 4PZ 0.00002 0.00006 0.00000 0.00000 0.00000 52 5PX 0.00061 0.00027 0.00290 0.00041 0.00014 53 5PY -0.00003 0.00061 0.00063 0.00044 0.00003 54 5PZ -0.00005 -0.00016 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PX 0.00008 32 4PY 0.00000 0.00120 33 4PZ 0.00000 0.00000 0.00070 34 5PX -0.00007 0.00000 0.00000 0.00028 35 5PY 0.00000 -0.00047 0.00000 0.00000 0.00377 36 5PZ 0.00000 0.00000 -0.00040 0.00000 0.00000 37 3 H 1S 0.00006 0.00010 0.00000 -0.00113 0.00466 38 2S 0.00000 0.00030 0.00000 0.00002 0.00083 39 3S 0.00001 0.00000 0.00000 -0.00006 0.00023 40 4PX 0.00000 0.00001 0.00000 0.00000 0.00010 41 4PY 0.00000 0.00001 0.00000 -0.00002 0.00000 42 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PX 0.00000 0.00009 0.00000 -0.00011 -0.00054 44 5PY -0.00003 0.00002 0.00000 0.00017 0.00000 45 5PZ 0.00000 0.00000 0.00003 0.00000 0.00000 46 4 H 1S 0.00006 0.00010 0.00000 -0.00113 0.00466 47 2S 0.00000 0.00030 0.00000 0.00002 0.00083 48 3S 0.00001 0.00000 0.00000 -0.00006 0.00023 49 4PX 0.00000 0.00001 0.00000 0.00000 0.00010 50 4PY 0.00000 0.00001 0.00000 -0.00002 0.00000 51 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 5PX 0.00000 0.00009 0.00000 -0.00011 -0.00054 53 5PY -0.00003 0.00002 0.00000 0.00017 0.00000 54 5PZ 0.00000 0.00000 0.00003 0.00000 0.00000 36 37 38 39 40 36 5PZ 0.00171 37 3 H 1S 0.00000 0.35717 38 2S 0.00000 0.02568 0.02393 39 3S 0.00000 0.00600 0.00096 0.00125 40 4PX 0.00000 0.00000 0.00000 0.00000 0.00092 41 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4PZ 0.00003 0.00000 0.00000 0.00000 0.00000 43 5PX 0.00000 0.00000 0.00000 0.00000 -0.00037 44 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 5PZ -0.00025 0.00000 0.00000 0.00000 0.00000 46 4 H 1S 0.00000 -0.00069 0.00609 -0.00121 0.00016 47 2S 0.00000 0.00609 0.00928 0.00075 0.00030 48 3S 0.00000 -0.00121 0.00075 -0.00039 0.00000 49 4PX 0.00000 0.00016 0.00030 0.00000 0.00002 50 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 4PZ 0.00003 0.00000 0.00000 0.00000 0.00000 52 5PX 0.00000 0.00353 0.00085 0.00017 0.00004 53 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 5PZ -0.00025 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4PY 0.00036 42 4PZ 0.00000 0.00070 43 5PX 0.00000 0.00000 0.00290 44 5PY -0.00017 0.00000 0.00000 0.00115 45 5PZ 0.00000 -0.00040 0.00000 0.00000 0.00171 46 4 H 1S 0.00000 0.00000 0.00353 0.00000 0.00000 47 2S 0.00000 0.00000 0.00085 0.00000 0.00000 48 3S 0.00000 0.00000 0.00017 0.00000 0.00000 49 4PX 0.00000 0.00000 0.00004 0.00000 0.00000 50 4PY 0.00000 0.00000 0.00000 0.00003 0.00000 51 4PZ 0.00000 0.00000 0.00000 0.00000 0.00003 52 5PX 0.00000 0.00000 -0.00013 0.00000 0.00000 53 5PY 0.00003 0.00000 0.00000 -0.00034 0.00000 54 5PZ 0.00000 0.00003 0.00000 0.00000 -0.00025 46 47 48 49 50 46 4 H 1S 0.35717 47 2S 0.02568 0.02393 48 3S 0.00600 0.00096 0.00125 49 4PX 0.00000 0.00000 0.00000 0.00092 50 4PY 0.00000 0.00000 0.00000 0.00000 0.00036 51 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 5PX 0.00000 0.00000 0.00000 -0.00037 0.00000 53 5PY 0.00000 0.00000 0.00000 0.00000 -0.00017 54 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 51 4PZ 0.00070 52 5PX 0.00000 0.00290 53 5PY 0.00000 0.00000 0.00115 54 5PZ -0.00040 0.00000 0.00000 0.00171 Gross orbital populations: Total Alpha Beta Spin 1 1 P 1S 2.00012 1.00006 1.00006 0.00000 2 2S 2.00959 1.00479 1.00479 0.00000 3 3S 0.87546 0.43773 0.43773 0.00000 4 4S 0.73729 0.36864 0.36864 0.00000 5 5S 0.01062 0.00531 0.00531 0.00000 6 6PX 1.99212 0.99606 0.99606 0.00000 7 6PY 1.99212 0.99606 0.99606 0.00000 8 6PZ 1.99398 0.99699 0.99699 0.00000 9 7PX 0.51188 0.25594 0.25594 0.00000 10 7PY 0.51188 0.25594 0.25594 0.00000 11 7PZ 0.70918 0.35459 0.35459 0.00000 12 8PX 0.60513 0.30257 0.30257 0.00000 13 8PY 0.60513 0.30257 0.30257 0.00000 14 8PZ 0.66883 0.33442 0.33442 0.00000 15 9PX -0.00136 -0.00068 -0.00068 0.00000 16 9PY -0.00136 -0.00068 -0.00068 0.00000 17 9PZ 0.03734 0.01867 0.01867 0.00000 18 10D 0 0.00014 0.00007 0.00007 0.00000 19 10D+1 0.04625 0.02312 0.02312 0.00000 20 10D-1 0.04625 0.02312 0.02312 0.00000 21 10D+2 0.02540 0.01270 0.01270 0.00000 22 10D-2 0.02540 0.01270 0.01270 0.00000 23 11D 0 0.00000 0.00000 0.00000 0.00000 24 11D+1 0.04017 0.02009 0.02009 0.00000 25 11D-1 0.04017 0.02009 0.02009 0.00000 26 11D+2 0.01564 0.00782 0.00782 0.00000 27 11D-2 0.01564 0.00782 0.00782 0.00000 28 2 H 1S 0.71709 0.35854 0.35854 0.00000 29 2S 0.07981 0.03991 0.03991 0.00000 30 3S 0.00936 0.00468 0.00468 0.00000 31 4PX 0.00154 0.00077 0.00077 0.00000 32 4PY 0.01067 0.00533 0.00533 0.00000 33 4PZ 0.00707 0.00354 0.00354 0.00000 34 5PX -0.01006 -0.00503 -0.00503 0.00000 35 5PY 0.02455 0.01227 0.01227 0.00000 36 5PZ -0.01102 -0.00551 -0.00551 0.00000 37 3 H 1S 0.71709 0.35854 0.35854 0.00000 38 2S 0.07981 0.03991 0.03991 0.00000 39 3S 0.00936 0.00468 0.00468 0.00000 40 4PX 0.00839 0.00419 0.00419 0.00000 41 4PY 0.00382 0.00191 0.00191 0.00000 42 4PZ 0.00707 0.00354 0.00354 0.00000 43 5PX 0.01590 0.00795 0.00795 0.00000 44 5PY -0.00141 -0.00070 -0.00070 0.00000 45 5PZ -0.01102 -0.00551 -0.00551 0.00000 46 4 H 1S 0.71709 0.35854 0.35854 0.00000 47 2S 0.07981 0.03991 0.03991 0.00000 48 3S 0.00936 0.00468 0.00468 0.00000 49 4PX 0.00839 0.00419 0.00419 0.00000 50 4PY 0.00382 0.00191 0.00191 0.00000 51 4PZ 0.00707 0.00354 0.00354 0.00000 52 5PX 0.01590 0.00795 0.00795 0.00000 53 5PY -0.00141 -0.00070 -0.00070 0.00000 54 5PZ -0.01102 -0.00551 -0.00551 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 P 14.560333 0.317555 0.317555 0.317555 2 H 0.317555 0.453491 0.028978 0.028978 3 H 0.317555 0.028978 0.453491 0.028978 4 H 0.317555 0.028978 0.028978 0.453491 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 -0.512997 0.000000 2 H 0.170999 0.000000 3 H 0.170999 0.000000 4 H 0.170999 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): = 55.6779 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.7094 Tot= 0.7094 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.9170 YY= -14.9170 ZZ= -17.3515 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8115 YY= 0.8115 ZZ= -1.6230 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.1140 ZZZ= -1.7792 XYY= 0.0000 XXY= 0.1140 XXZ= -0.2608 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.2608 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.5307 YYYY= -31.5307 ZZZZ= -37.4931 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.5573 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.5102 XXZZ= -11.0777 YYZZ= -11.0777 XXYZ= 0.5573 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.751352843320D+01 E-N=-8.505032311698D+02 KE= 3.423380081075D+02 Symmetry A' KE= 3.107870327073D+02 Symmetry A" KE= 3.155097540026D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -79.955707 106.214748 2 (A1)--O -7.496344 15.849242 3 (E)--O -5.390202 14.768165 4 (E)--O -5.390202 14.768165 5 (A1)--O -5.388814 14.781597 6 (A1)--O -0.856409 1.453924 7 (E)--O -0.518462 1.007322 8 (E)--O -0.518462 1.007322 9 (A1)--O -0.388282 1.318518 10 (A1)--V 0.034535 0.108122 11 (E)--V 0.070560 0.117676 12 (E)--V 0.070560 0.117676 13 (E)--V 0.098786 0.190325 14 (E)--V 0.098786 0.190325 15 (A1)--V 0.102533 0.195513 16 (A1)--V 0.166442 0.475868 17 (E)--V 0.205831 0.776401 18 (E)--V 0.205831 0.776401 19 (A1)--V 0.262917 0.436101 20 (E)--V 0.264922 0.427492 21 (E)--V 0.264922 0.427492 22 (A1)--V 0.358847 0.821921 23 (E)--V 0.394187 0.627080 24 (E)--V 0.394187 0.627080 25 (A2)--V 0.473791 0.533928 26 (E)--V 0.474552 0.566063 27 (E)--V 0.474552 0.566063 28 (E)--V 0.484659 0.529614 29 (E)--V 0.484659 0.529614 30 (A1)--V 0.494381 0.769159 31 (A1)--V 0.553586 1.314529 32 (E)--V 0.597380 1.061994 33 (E)--V 0.597380 1.061994 34 (A1)--V 0.862693 1.511362 35 (E)--V 0.875284 1.510007 36 (E)--V 0.875284 1.510007 37 (A1)--V 0.898604 2.273398 38 (E)--V 0.941767 1.771994 39 (E)--V 0.941767 1.771994 40 (A1)--V 0.975800 2.046224 41 (E)--V 1.019153 2.090190 42 (E)--V 1.019153 2.090190 43 (E)--V 1.287156 2.103749 44 (E)--V 1.287156 2.103749 45 (A1)--V 1.501569 2.476607 46 (A2)--V 1.778524 2.144024 47 (E)--V 1.810762 2.176901 48 (E)--V 1.810762 2.176901 49 (E)--V 2.008114 2.419330 50 (E)--V 2.008114 2.419330 51 (A1)--V 2.042141 2.612197 52 (A1)--V 2.343800 3.448826 53 (E)--V 2.378174 3.459135 54 (E)--V 2.378174 3.459135 Total kinetic energy from orbitals= 3.423380081075D+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 Fri Apr 5 16:41:40 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\H3P1\LOOS\05-Apr-20 19\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprin t\\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=-342.4719682\MP2=-342.6231579\MP3=-342.64762 57\PUHF=-342.4719682\PMP2-0=-342.6231579\MP4SDQ=-342.6513424\CCSD=-342 .6518112\CCSD(T)=-342.6567642\RMSD=9.392e-09\PG=C03V [C3(P1),3SGV(H1)] \\@ SUCCESS-- IF YOU HAVE TRIED TO DO SOMETHING AND FAILED YOU ARE BETTER OFF THAN IF YOU HAD TRIED TO DO NOTHING AND SUCCEEDED. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 26.1 seconds. File lengths (MBytes): RWF= 110 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 5 16:41:40 2019.