Entering Gaussian System, Link 0=g09 Input=NH3.inp Output=NH3.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193045.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193046. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 27-Mar-2019 ****************************************** ------------------------------------- #p ROCCSD(T) cc-pVTZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Wed Mar 27 04:22:16 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N X 1 1. H 1 RNH 2 XNH H 1 RNH 2 XNH 3 120. 0 H 1 RNH 2 XNH 3 240. 0 Variables: RNH 1.01719 XNH 113.26167 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= 14 1 1 1 AtmWgt= 14.0030740 1.0078250 1.0078250 1.0078250 NucSpn= 2 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 NMagM= 0.4037610 2.7928460 2.7928460 2.7928460 AtZNuc= 7.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Wed Mar 27 04:22:16 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 1 0 0.934507 0.000000 -0.401722 3 1 0 -0.467254 -0.809307 -0.401722 4 1 0 -0.467254 0.809307 -0.401722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017194 0.000000 3 H 1.017194 1.618614 0.000000 4 H 1.017194 1.618614 1.618614 0.000000 Stoichiometry H3N Framework group C3V[C3(N),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 7 0 0.000000 0.000000 0.120516 2 1 0 0.000000 0.934507 -0.281205 3 1 0 0.809307 -0.467254 -0.281205 4 1 0 -0.809307 -0.467254 -0.281205 --------------------------------------------------------------------- Rotational constants (GHZ): 293.5703380 293.5703380 191.4014844 Leave Link 202 at Wed Mar 27 04:22:16 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 3 primitive shells out of 50 were deleted. AO basis set (Overlap normalization): Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.227743117972 0.1142000000D+05 0.5345638595D-03 0.1712000000D+04 0.4134356596D-02 0.3893000000D+03 0.2123353578D-01 0.1100000000D+03 0.8250062241D-01 0.3557000000D+02 0.2381388709D+00 0.1254000000D+02 0.4425515469D+00 0.4644000000D+01 0.3537574220D+00 Atom N1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.227743117972 0.3893000000D+03 -0.4898673501D-04 0.1100000000D+03 -0.1195273230D-02 0.3557000000D+02 -0.1034907144D-01 0.1254000000D+02 -0.6486801896D-01 0.4644000000D+01 -0.1715524774D+00 0.5118000000D+00 0.1072895678D+01 Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.227743117972 0.1293000000D+01 0.1000000000D+01 Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.227743117972 0.1787000000D+00 0.1000000000D+01 Atom N1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.227743117972 0.2663000000D+02 0.3980721230D-01 0.5948000000D+01 0.2490026605D+00 0.1742000000D+01 0.8104797267D+00 Atom N1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.227743117972 0.5550000000D+00 0.1000000000D+01 Atom N1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.227743117972 0.1725000000D+00 0.1000000000D+01 Atom N1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.227743117972 0.1654000000D+01 0.1000000000D+01 Atom N1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.227743117972 0.4690000000D+00 0.1000000000D+01 Atom N1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.227743117972 0.1093000000D+01 0.1000000000D+01 Atom H2 Shell 11 S 3 bf 31 - 31 0.000000000000 1.765963069361 -0.531400608601 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H2 Shell 12 S 1 bf 32 - 32 0.000000000000 1.765963069361 -0.531400608601 0.3258000000D+00 0.1000000000D+01 Atom H2 Shell 13 S 1 bf 33 - 33 0.000000000000 1.765963069361 -0.531400608601 0.1027000000D+00 0.1000000000D+01 Atom H2 Shell 14 P 1 bf 34 - 36 0.000000000000 1.765963069361 -0.531400608601 0.1407000000D+01 0.1000000000D+01 Atom H2 Shell 15 P 1 bf 37 - 39 0.000000000000 1.765963069361 -0.531400608601 0.3880000000D+00 0.1000000000D+01 Atom H2 Shell 16 D 1 bf 40 - 44 0.000000000000 1.765963069361 -0.531400608601 0.1057000000D+01 0.1000000000D+01 Atom H3 Shell 17 S 3 bf 45 - 45 1.529368880212 -0.882981534680 -0.531400608601 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H3 Shell 18 S 1 bf 46 - 46 1.529368880212 -0.882981534680 -0.531400608601 0.3258000000D+00 0.1000000000D+01 Atom H3 Shell 19 S 1 bf 47 - 47 1.529368880212 -0.882981534680 -0.531400608601 0.1027000000D+00 0.1000000000D+01 Atom H3 Shell 20 P 1 bf 48 - 50 1.529368880212 -0.882981534680 -0.531400608601 0.1407000000D+01 0.1000000000D+01 Atom H3 Shell 21 P 1 bf 51 - 53 1.529368880212 -0.882981534680 -0.531400608601 0.3880000000D+00 0.1000000000D+01 Atom H3 Shell 22 D 1 bf 54 - 58 1.529368880212 -0.882981534680 -0.531400608601 0.1057000000D+01 0.1000000000D+01 Atom H4 Shell 23 S 3 bf 59 - 59 -1.529368880212 -0.882981534680 -0.531400608601 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 Atom H4 Shell 24 S 1 bf 60 - 60 -1.529368880212 -0.882981534680 -0.531400608601 0.3258000000D+00 0.1000000000D+01 Atom H4 Shell 25 S 1 bf 61 - 61 -1.529368880212 -0.882981534680 -0.531400608601 0.1027000000D+00 0.1000000000D+01 Atom H4 Shell 26 P 1 bf 62 - 64 -1.529368880212 -0.882981534680 -0.531400608601 0.1407000000D+01 0.1000000000D+01 Atom H4 Shell 27 P 1 bf 65 - 67 -1.529368880212 -0.882981534680 -0.531400608601 0.3880000000D+00 0.1000000000D+01 Atom H4 Shell 28 D 1 bf 68 - 72 -1.529368880212 -0.882981534680 -0.531400608601 0.1057000000D+01 0.1000000000D+01 There are 50 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 44 symmetry adapted basis functions of A' symmetry. There are 28 symmetry adapted basis functions of A" symmetry. 72 basis functions, 103 primitive gaussians, 80 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9056721986 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Wed Mar 27 04:22:17 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= 72 RedAO= T EigKep= 1.97D-03 NBF= 44 28 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 44 28 Leave Link 302 at Wed Mar 27 04:22:17 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 27 04:22:17 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.03D-01 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 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= -56.3522950423307 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Leave Link 401 at Wed Mar 27 04:22:17 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=5481904. IVT= 39034 IEndB= 39034 NGot= 33554432 MDV= 30040107 LenX= 30040107 LenY= 30033266 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= 2628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -56.1051772625902 DIIS: error= 5.02D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -56.1051772625902 IErMin= 1 ErrMin= 5.02D-02 ErrMax= 5.02D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-01 BMatP= 1.99D-01 IDIUse=3 WtCom= 4.98D-01 WtEn= 5.02D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.457 Goal= None Shift= 0.000 GapD= 0.457 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=3.55D-03 MaxDP=1.04D-01 OVMax= 1.36D-01 Cycle 2 Pass 1 IDiag 1: E= -56.1842169900894 Delta-E= -0.079039727499 Rises=F Damp=F DIIS: error= 3.04D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -56.1842169900894 IErMin= 2 ErrMin= 3.04D-02 ErrMax= 3.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-02 BMatP= 1.99D-01 IDIUse=3 WtCom= 6.96D-01 WtEn= 3.04D-01 Coeff-Com: 0.290D+00 0.710D+00 Coeff-En: 0.533D-01 0.947D+00 Coeff: 0.218D+00 0.782D+00 Gap= 0.592 Goal= None Shift= 0.000 RMSDP=1.68D-03 MaxDP=5.60D-02 DE=-7.90D-02 OVMax= 6.47D-02 Cycle 3 Pass 1 IDiag 1: E= -56.2155660356145 Delta-E= -0.031349045525 Rises=F Damp=F DIIS: error= 6.92D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -56.2155660356145 IErMin= 3 ErrMin= 6.92D-03 ErrMax= 6.92D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-03 BMatP= 4.41D-02 IDIUse=3 WtCom= 9.31D-01 WtEn= 6.92D-02 Coeff-Com: -0.320D-01 0.147D+00 0.885D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.298D-01 0.137D+00 0.893D+00 Gap= 0.564 Goal= None Shift= 0.000 RMSDP=2.81D-04 MaxDP=6.47D-03 DE=-3.13D-02 OVMax= 1.25D-02 Cycle 4 Pass 1 IDiag 1: E= -56.2173377546955 Delta-E= -0.001771719081 Rises=F Damp=F DIIS: error= 4.80D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -56.2173377546955 IErMin= 4 ErrMin= 4.80D-04 ErrMax= 4.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-05 BMatP= 2.30D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.80D-03 Coeff-Com: 0.823D-02-0.590D-01-0.272D+00 0.132D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.819D-02-0.587D-01-0.270D+00 0.132D+01 Gap= 0.566 Goal= None Shift= 0.000 RMSDP=8.00D-05 MaxDP=1.90D-03 DE=-1.77D-03 OVMax= 2.72D-03 Cycle 5 Pass 1 IDiag 1: E= -56.2173585717717 Delta-E= -0.000020817076 Rises=F Damp=F DIIS: error= 8.88D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -56.2173585717717 IErMin= 5 ErrMin= 8.88D-05 ErrMax= 8.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-07 BMatP= 1.08D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.339D-03 0.518D-02 0.241D-01-0.297D+00 0.127D+01 Coeff: -0.339D-03 0.518D-02 0.241D-01-0.297D+00 0.127D+01 Gap= 0.566 Goal= None Shift= 0.000 RMSDP=2.48D-05 MaxDP=5.33D-04 DE=-2.08D-05 OVMax= 8.00D-04 Cycle 6 Pass 1 IDiag 1: E= -56.2173595401839 Delta-E= -0.000000968412 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -56.2173595401839 IErMin= 6 ErrMin= 1.31D-05 ErrMax= 1.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-09 BMatP= 3.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.229D-04-0.585D-03-0.326D-02 0.649D-01-0.384D+00 0.132D+01 Coeff: -0.229D-04-0.585D-03-0.326D-02 0.649D-01-0.384D+00 0.132D+01 Gap= 0.566 Goal= None Shift= 0.000 RMSDP=5.16D-06 MaxDP=1.11D-04 DE=-9.68D-07 OVMax= 1.55D-04 Cycle 7 Pass 1 IDiag 1: E= -56.2173595654557 Delta-E= -0.000000025272 Rises=F Damp=F DIIS: error= 3.16D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -56.2173595654557 IErMin= 7 ErrMin= 3.16D-06 ErrMax= 3.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-10 BMatP= 5.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.240D-04-0.710D-04-0.143D-03-0.684D-02 0.655D-01-0.367D+00 Coeff-Com: 0.131D+01 Coeff: 0.240D-04-0.710D-04-0.143D-03-0.684D-02 0.655D-01-0.367D+00 Coeff: 0.131D+01 Gap= 0.566 Goal= None Shift= 0.000 RMSDP=8.76D-07 MaxDP=1.80D-05 DE=-2.53D-08 OVMax= 3.30D-05 Cycle 8 Pass 1 IDiag 1: E= -56.2173595669032 Delta-E= -0.000000001448 Rises=F Damp=F DIIS: error= 1.04D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -56.2173595669032 IErMin= 8 ErrMin= 1.04D-06 ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-11 BMatP= 3.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.371D-05 0.872D-04 0.431D-03-0.613D-02 0.275D-01-0.598D-01 Coeff-Com: -0.268D+00 0.131D+01 Coeff: -0.371D-05 0.872D-04 0.431D-03-0.613D-02 0.275D-01-0.598D-01 Coeff: -0.268D+00 0.131D+01 Gap= 0.566 Goal= None Shift= 0.000 RMSDP=2.09D-07 MaxDP=3.83D-06 DE=-1.45D-09 OVMax= 1.11D-05 Cycle 9 Pass 1 IDiag 1: E= -56.2173595670196 Delta-E= -0.000000000116 Rises=F Damp=F DIIS: error= 1.17D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -56.2173595670196 IErMin= 9 ErrMin= 1.17D-07 ErrMax= 1.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-13 BMatP= 3.23D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-06-0.154D-04-0.817D-04 0.152D-02-0.767D-02 0.266D-01 Coeff-Com: 0.214D-01-0.320D+00 0.128D+01 Coeff: -0.132D-06-0.154D-04-0.817D-04 0.152D-02-0.767D-02 0.266D-01 Coeff: 0.214D-01-0.320D+00 0.128D+01 Gap= 0.566 Goal= None Shift= 0.000 RMSDP=3.91D-08 MaxDP=1.16D-06 DE=-1.16D-10 OVMax= 9.71D-07 Cycle 10 Pass 1 IDiag 1: E= -56.2173595670211 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.91D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -56.2173595670211 IErMin=10 ErrMin= 1.91D-08 ErrMax= 1.91D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-14 BMatP= 7.23D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D-06 0.832D-06 0.673D-05-0.199D-03 0.105D-02-0.447D-02 Coeff-Com: -0.797D-03 0.485D-01-0.316D+00 0.127D+01 Coeff: 0.182D-06 0.832D-06 0.673D-05-0.199D-03 0.105D-02-0.447D-02 Coeff: -0.797D-03 0.485D-01-0.316D+00 0.127D+01 Gap= 0.566 Goal= None Shift= 0.000 RMSDP=3.38D-09 MaxDP=6.40D-08 DE=-1.52D-12 OVMax= 1.26D-07 SCF Done: E(ROHF) = -56.2173595670 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0014 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 5.613863559789D+01 PE=-1.556978791904D+02 EE= 3.143621182690D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Mar 27 04:22:18 2019, MaxMem= 33554432 cpu: 0.6 (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= 1.03D-01 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 1.78D-04 Largest core mixing into a valence orbital is 2.70D-05 Largest valence mixing into a core orbital is 1.78D-04 Largest core mixing into a valence orbital is 2.70D-05 Range of M.O.s used for correlation: 2 72 NBasis= 72 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 71 NOA= 4 NOB= 4 NVA= 67 NVB= 67 Singles contribution to E2= -0.1507211673D-15 Leave Link 801 at Wed Mar 27 04:22:19 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= 4 LenV= 33234012 LASXX= 340636 LTotXX= 340636 LenRXX= 698140 LTotAB= 357504 MaxLAS= 685008 LenRXY= 0 NonZer= 1038776 LenScr= 2162688 LnRSAI= 685008 LnScr1= 1441792 LExtra= 0 Total= 4987628 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= 33234012 LASXX= 340636 LTotXX= 340636 LenRXX= 659048 LTotAB= 318412 MaxLAS= 685008 LenRXY= 0 NonZer= 999684 LenScr= 2162688 LnRSAI= 685008 LnScr1= 1441792 LExtra= 0 Total= 4948536 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 = 0.7596312658D-02 E2= -0.2603301261D-01 alpha-beta T2 = 0.4955092957D-01 E2= -0.1834896484D+00 beta-beta T2 = 0.7596312658D-02 E2= -0.2603301261D-01 ANorm= 0.1031864116D+01 E2 = -0.2355556737D+00 EUMP2 = -0.56452915240683D+02 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.56217359567D+02 E(PMP2)= -0.56452915241D+02 Leave Link 804 at Wed Mar 27 04:22:20 2019, MaxMem= 33554432 cpu: 1.2 (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=5416782. 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= 2628 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)= 0.15553492D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 3.1494418D-02 conv= 1.00D-05. RLE energy= -0.2313365495 E3= -0.11257420D-01 EROMP3= -0.56464172660D+02 E4(SDQ)= -0.14497552D-02 ROMP4(SDQ)= -0.56465622416D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.23125960 E(Corr)= -56.448619168 NORM(A)= 0.10305336D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.7527421D-01 conv= 1.00D-05. RLE energy= -0.2331725361 DE(Corr)= -0.24224526 E(CORR)= -56.459604831 Delta=-1.10D-02 NORM(A)= 0.10310516D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.5262381D-01 conv= 1.00D-05. RLE energy= -0.2434325115 DE(Corr)= -0.24302075 E(CORR)= -56.460380314 Delta=-7.75D-04 NORM(A)= 0.10346906D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 5.4214510D-02 conv= 1.00D-05. RLE energy= -0.2476468108 DE(Corr)= -0.24631871 E(CORR)= -56.463678274 Delta=-3.30D-03 NORM(A)= 0.10367246D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 5.9826134D-03 conv= 1.00D-05. RLE energy= -0.2484179187 DE(Corr)= -0.24794482 E(CORR)= -56.465304382 Delta=-1.63D-03 NORM(A)= 0.10371176D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 3.2373878D-03 conv= 1.00D-05. RLE energy= -0.2481097104 DE(Corr)= -0.24821440 E(CORR)= -56.465573965 Delta=-2.70D-04 NORM(A)= 0.10369775D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.4129397D-04 conv= 1.00D-05. RLE energy= -0.2481086862 DE(Corr)= -0.24810883 E(CORR)= -56.465468395 Delta= 1.06D-04 NORM(A)= 0.10369776D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 9.1505631D-05 conv= 1.00D-05. RLE energy= -0.2481093850 DE(Corr)= -0.24810921 E(CORR)= -56.465468776 Delta=-3.80D-07 NORM(A)= 0.10369785D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 3.2124983D-05 conv= 1.00D-05. RLE energy= -0.2481092141 DE(Corr)= -0.24810903 E(CORR)= -56.465468602 Delta= 1.74D-07 NORM(A)= 0.10369788D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 9.2014775D-06 conv= 1.00D-05. RLE energy= -0.2481091708 DE(Corr)= -0.24810918 E(CORR)= -56.465468748 Delta=-1.46D-07 NORM(A)= 0.10369788D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.9941068D-06 conv= 1.00D-05. RLE energy= -0.2481092016 DE(Corr)= -0.24810918 E(CORR)= -56.465468752 Delta=-3.54D-09 NORM(A)= 0.10369788D+01 CI/CC converged in 11 iterations to DelEn=-3.54D-09 Conv= 1.00D-07 ErrA1= 1.99D-06 Conv= 1.00D-05 Largest amplitude= 3.57D-02 Time for triples= 21.96 seconds. T4(CCSD)= -0.78885777D-02 T5(CCSD)= 0.18142477D-03 CCSD(T)= -0.56473175905D+02 Discarding MO integrals. Leave Link 913 at Wed Mar 27 04:24:23 2019, MaxMem= 33554432 cpu: 28.4 (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) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -15.53655 -1.13727 -0.61986 -0.61986 -0.42988 Alpha virt. eigenvalues -- 0.13635 0.21676 0.21676 0.47625 0.47625 Alpha virt. eigenvalues -- 0.59452 0.64141 0.70612 0.70612 0.75530 Alpha virt. eigenvalues -- 0.75530 0.78306 1.12678 1.13771 1.21487 Alpha virt. eigenvalues -- 1.21487 1.44195 1.44195 1.59941 1.75489 Alpha virt. eigenvalues -- 1.75489 1.78384 1.78384 1.88737 2.60586 Alpha virt. eigenvalues -- 2.60586 2.68481 3.31690 3.47076 3.47076 Alpha virt. eigenvalues -- 3.53737 3.54859 3.55117 3.55117 3.72546 Alpha virt. eigenvalues -- 3.79304 3.79304 3.82419 3.82419 3.95598 Alpha virt. eigenvalues -- 3.95598 3.98155 4.13221 4.21655 4.21655 Alpha virt. eigenvalues -- 4.38974 4.38974 4.53119 4.53119 4.60332 Alpha virt. eigenvalues -- 4.74963 5.04044 5.26400 5.26400 5.31067 Alpha virt. eigenvalues -- 5.72256 5.72256 5.88387 6.18407 6.18407 Alpha virt. eigenvalues -- 6.25507 6.27988 6.35190 6.35190 7.26009 Alpha virt. eigenvalues -- 7.26009 13.84156 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -15.53655 -1.13727 -0.61986 -0.61986 -0.42988 1 1 N 1S 0.97777 -0.18745 0.00000 0.00000 -0.06165 2 2S -0.00779 0.45192 0.00000 0.00000 0.16282 3 3S 0.04237 0.11159 0.00000 0.00000 0.04805 4 4S 0.00155 0.23177 0.00000 0.00000 0.18688 5 5PX 0.00000 0.00000 0.25302 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.25302 0.00000 7 5PZ -0.00206 -0.04278 0.00000 0.00000 0.30014 8 6PX 0.00000 0.00000 0.30255 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.30255 0.00000 10 6PZ 0.00115 -0.06326 0.00000 0.00000 0.38471 11 7PX 0.00000 0.00000 0.15182 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.15182 0.00000 13 7PZ 0.00006 -0.01163 0.00000 0.00000 0.38417 14 8D 0 -0.00012 -0.00326 0.00000 0.00000 -0.00420 15 8D+1 0.00000 0.00000 -0.01202 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 -0.01202 0.00000 17 8D+2 0.00000 0.00000 0.00000 -0.00918 0.00000 18 8D-2 0.00000 0.00000 -0.00918 0.00000 0.00000 19 9D 0 0.00007 -0.00441 0.00000 0.00000 -0.01727 20 9D+1 0.00000 0.00000 -0.01894 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 -0.01894 0.00000 22 9D+2 0.00000 0.00000 0.00000 -0.00815 0.00000 23 9D-2 0.00000 0.00000 -0.00815 0.00000 0.00000 24 10F 0 0.00011 0.00349 0.00000 0.00000 -0.00393 25 10F+1 0.00000 0.00000 -0.00166 0.00000 0.00000 26 10F-1 0.00000 0.00000 0.00000 -0.00166 0.00000 27 10F+2 0.00000 0.00000 0.00000 -0.00021 0.00000 28 10F-2 0.00000 0.00000 -0.00021 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 -0.00027 -0.00373 0.00000 0.00000 0.00018 31 2 H 1S 0.00028 0.08707 0.00000 0.16454 -0.04536 32 2S 0.00059 0.08449 0.00000 0.26892 -0.04638 33 3S -0.00018 0.00840 0.00000 0.10001 -0.02093 34 4PX 0.00000 0.00000 0.00553 0.00000 0.00000 35 4PY 0.00013 -0.00953 0.00000 -0.01466 0.00549 36 4PZ -0.00011 0.00361 0.00000 0.00893 0.00639 37 5PX 0.00000 0.00000 0.01543 0.00000 0.00000 38 5PY -0.00033 -0.00798 0.00000 -0.02759 0.00166 39 5PZ 0.00002 0.00033 0.00000 0.01410 0.01956 40 6D 0 0.00003 -0.00046 0.00000 -0.00190 0.00238 41 6D+1 0.00000 0.00000 0.00071 0.00000 0.00000 42 6D-1 0.00028 -0.00089 0.00000 -0.00528 -0.00190 43 6D+2 0.00022 -0.00122 0.00000 -0.00503 0.00112 44 6D-2 0.00000 0.00000 -0.00208 0.00000 0.00000 45 3 H 1S 0.00028 0.08707 0.14250 -0.08227 -0.04536 46 2S 0.00059 0.08449 0.23289 -0.13446 -0.04638 47 3S -0.00018 0.00840 0.08661 -0.05000 -0.02093 48 4PX 0.00011 -0.00826 -0.00962 0.00874 0.00475 49 4PY -0.00006 0.00477 0.00874 0.00048 -0.00274 50 4PZ -0.00011 0.00361 0.00774 -0.00447 0.00639 51 5PX -0.00028 -0.00691 -0.01683 0.01862 0.00143 52 5PY 0.00016 0.00399 0.01862 0.00467 -0.00083 53 5PZ 0.00002 0.00033 0.01221 -0.00705 0.01956 54 6D 0 0.00003 -0.00046 -0.00164 0.00095 0.00238 55 6D+1 0.00024 -0.00077 -0.00378 0.00260 -0.00165 56 6D-1 -0.00014 0.00044 0.00260 -0.00079 0.00095 57 6D+2 -0.00011 0.00061 0.00128 -0.00281 -0.00056 58 6D-2 0.00019 -0.00106 -0.00429 0.00128 0.00097 59 4 H 1S 0.00028 0.08707 -0.14250 -0.08227 -0.04536 60 2S 0.00059 0.08449 -0.23289 -0.13446 -0.04638 61 3S -0.00018 0.00840 -0.08661 -0.05000 -0.02093 62 4PX -0.00011 0.00826 -0.00962 -0.00874 -0.00475 63 4PY -0.00006 0.00477 -0.00874 0.00048 -0.00274 64 4PZ -0.00011 0.00361 -0.00774 -0.00447 0.00639 65 5PX 0.00028 0.00691 -0.01683 -0.01862 -0.00143 66 5PY 0.00016 0.00399 -0.01862 0.00467 -0.00083 67 5PZ 0.00002 0.00033 -0.01221 -0.00705 0.01956 68 6D 0 0.00003 -0.00046 0.00164 0.00095 0.00238 69 6D+1 -0.00024 0.00077 -0.00378 -0.00260 0.00165 70 6D-1 -0.00014 0.00044 -0.00260 -0.00079 0.00095 71 6D+2 -0.00011 0.00061 -0.00128 -0.00281 -0.00056 72 6D-2 -0.00019 0.00106 -0.00429 -0.00128 -0.00097 6 7 8 9 10 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.13635 0.21676 0.21676 0.47625 0.47625 1 1 N 1S -0.06696 0.00000 0.00000 0.00000 0.00000 2 2S 0.19383 0.00000 0.00000 0.00000 0.00000 3 3S 0.03740 0.00000 0.00000 0.00000 0.00000 4 4S 2.85232 0.00000 0.00000 0.00000 0.00000 5 5PX 0.00000 -0.13456 0.00000 0.00000 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6D+1 0.00008 0.00004 0.00004 0.00000 42 6D-1 0.00180 0.00090 0.00090 0.00000 43 6D+2 0.00080 0.00040 0.00040 0.00000 44 6D-2 0.00083 0.00042 0.00042 0.00000 45 3 H 1S 0.26195 0.13097 0.13097 0.00000 46 2S 0.44519 0.22259 0.22259 0.00000 47 3S 0.07431 0.03715 0.03715 0.00000 48 4PX 0.00689 0.00345 0.00345 0.00000 49 4PY 0.00330 0.00165 0.00165 0.00000 50 4PZ 0.00430 0.00215 0.00215 0.00000 51 5PX 0.00805 0.00402 0.00402 0.00000 52 5PY 0.01071 0.00536 0.00536 0.00000 53 5PZ 0.02094 0.01047 0.01047 0.00000 54 6D 0 0.00061 0.00030 0.00030 0.00000 55 6D+1 0.00137 0.00069 0.00069 0.00000 56 6D-1 0.00051 0.00026 0.00026 0.00000 57 6D+2 0.00082 0.00041 0.00041 0.00000 58 6D-2 0.00081 0.00040 0.00040 0.00000 59 4 H 1S 0.26195 0.13097 0.13097 0.00000 60 2S 0.44519 0.22259 0.22259 0.00000 61 3S 0.07431 0.03715 0.03715 0.00000 62 4PX 0.00689 0.00345 0.00345 0.00000 63 4PY 0.00330 0.00165 0.00165 0.00000 64 4PZ 0.00430 0.00215 0.00215 0.00000 65 5PX 0.00805 0.00402 0.00402 0.00000 66 5PY 0.01071 0.00536 0.00536 0.00000 67 5PZ 0.02094 0.01047 0.01047 0.00000 68 6D 0 0.00061 0.00030 0.00030 0.00000 69 6D+1 0.00137 0.00069 0.00069 0.00000 70 6D-1 0.00051 0.00026 0.00026 0.00000 71 6D+2 0.00082 0.00041 0.00041 0.00000 72 6D-2 0.00081 0.00040 0.00040 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.297271 0.394480 0.394480 0.394480 2 H 0.394480 0.533145 -0.043930 -0.043930 3 H 0.394480 -0.043930 0.533145 -0.043930 4 H 0.394480 -0.043930 -0.043930 0.533145 Atomic-Atomic Spin Densities. 1 2 3 4 1 N 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 N -0.480709 0.000000 2 H 0.160236 0.000000 3 H 0.160236 0.000000 4 H 0.160236 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 N 0.000000 0.000000 Electronic spatial extent (au): = 26.3660 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.7126 Tot= 1.7126 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1688 YY= -6.1688 ZZ= -8.9138 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9150 YY= 0.9150 ZZ= -1.8300 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.9068 ZZZ= -1.4730 XYY= 0.0000 XXY= -0.9068 XXZ= -0.9079 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.9079 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.6541 YYYY= -9.6541 ZZZZ= -10.5027 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3788 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2180 XXZZ= -3.4170 YYZZ= -3.4170 XXYZ= 0.3788 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.190567219859D+01 E-N=-1.556978794112D+02 KE= 5.613863559789D+01 Symmetry A' KE= 5.354277125705D+01 Symmetry A" KE= 2.595864340842D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -15.536551 22.117942 2 (A1)--O -1.137265 1.778098 3 (E)--O -0.619856 1.297932 4 (E)--O -0.619856 1.297932 5 (A1)--O -0.429882 1.577413 6 (A1)--V 0.136354 0.457578 7 (E)--V 0.216759 0.493281 8 (E)--V 0.216759 0.493281 9 (E)--V 0.476247 0.777451 10 (E)--V 0.476247 0.777451 11 (A1)--V 0.594524 1.405765 12 (A1)--V 0.641412 1.368119 13 (E)--V 0.706118 1.335626 14 (E)--V 0.706118 1.335626 15 (E)--V 0.755304 1.322863 16 (E)--V 0.755304 1.322863 17 (A1)--V 0.783062 1.332640 18 (A2)--V 1.126784 1.293199 19 (A1)--V 1.137712 1.563101 20 (E)--V 1.214873 1.412532 21 (E)--V 1.214873 1.412532 22 (E)--V 1.441947 2.020767 23 (E)--V 1.441947 2.020767 24 (A1)--V 1.599409 2.378584 25 (E)--V 1.754885 2.402264 26 (E)--V 1.754885 2.402264 27 (E)--V 1.783844 2.154740 28 (E)--V 1.783844 2.154740 29 (A1)--V 1.887372 3.093776 30 (E)--V 2.605857 3.850323 31 (E)--V 2.605857 3.850323 32 (A1)--V 2.684808 3.831232 33 (A1)--V 3.316904 3.990836 34 (E)--V 3.470758 4.135513 35 (E)--V 3.470758 4.135513 36 (A2)--V 3.537367 3.981436 37 (A1)--V 3.548593 7.085644 38 (E)--V 3.551171 4.025684 39 (E)--V 3.551171 4.025684 40 (A2)--V 3.725458 4.227040 41 (E)--V 3.793039 4.347908 42 (E)--V 3.793039 4.347908 43 (E)--V 3.824188 5.978847 44 (E)--V 3.824188 5.978847 45 (E)--V 3.955985 4.442569 46 (E)--V 3.955985 4.442569 47 (A1)--V 3.981550 4.559441 48 (A1)--V 4.132209 4.747876 49 (E)--V 4.216553 5.094464 50 (E)--V 4.216553 5.094464 51 (E)--V 4.389740 5.010217 52 (E)--V 4.389740 5.010217 53 (E)--V 4.531186 5.295579 54 (E)--V 4.531186 5.295579 55 (A2)--V 4.603323 4.967161 56 (A1)--V 4.749629 7.146243 57 (A1)--V 5.040436 5.851558 58 (E)--V 5.263997 6.722791 59 (E)--V 5.263997 6.722791 60 (A1)--V 5.310669 7.535864 61 (E)--V 5.722558 7.355845 62 (E)--V 5.722558 7.355845 63 (A1)--V 5.883871 7.576111 64 (E)--V 6.184072 7.104968 65 (E)--V 6.184072 7.104968 66 (A1)--V 6.255071 7.315237 67 (A2)--V 6.279879 6.991950 68 (E)--V 6.351899 7.504319 69 (E)--V 6.351899 7.504319 70 (E)--V 7.260092 8.912402 71 (E)--V 7.260092 8.912402 72 (A1)--V 13.841559 32.574838 Total kinetic energy from orbitals= 5.613863559789D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 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 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 27 04:24:23 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\H3N1\LOOS\27-Mar-2019\0\\ #p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\N\X,1,1.\H,1,1.01719433 ,2,113.26166981\H,1,1.01719433,2,113.26166981,3,120.,0\H,1,1.01719433, 2,113.26166981,3,240.,0\\Version=ES64L-G09RevD.01\State=1-A1\HF=-56.21 73596\MP2=-56.4529152\MP3=-56.4641727\PUHF=-56.2173596\PMP2-0=-56.4529 152\MP4SDQ=-56.4656224\CCSD=-56.4654688\CCSD(T)=-56.4731759\RMSD=3.379 e-09\PG=C03V [C3(N1),3SGV(H1)]\\@ ON A CLEAR DISK YOU CAN SEEK FOREVER. Job cpu time: 0 days 0 hours 0 minutes 31.5 seconds. File lengths (MBytes): RWF= 123 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 04:24:23 2019.