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/42959/Gau-131336.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 131337. 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 ****************************************** %nproc=24 Will use up to 24 processors via shared memory. %mem=100GB ----------------------------------------- #p ROCCSD(T) aug-cc-pVTZ pop=full gfprint ----------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Fri Apr 5 08:32:48 2019, MaxMem= 13421772800 cpu: 1.5 (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 Fri Apr 5 08:32:48 2019, MaxMem= 13421772800 cpu: 1.2 (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 Fri Apr 5 08:32:48 2019, MaxMem= 13421772800 cpu: 0.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 3 primitive shells out of 63 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 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.227743117972 0.5760000000D-01 0.1000000000D+01 Atom N1 Shell 6 P 3 bf 6 - 8 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 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.227743117972 0.5550000000D+00 0.1000000000D+01 Atom N1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.227743117972 0.1725000000D+00 0.1000000000D+01 Atom N1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.227743117972 0.4910000000D-01 0.1000000000D+01 Atom N1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.227743117972 0.1654000000D+01 0.1000000000D+01 Atom N1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.227743117972 0.4690000000D+00 0.1000000000D+01 Atom N1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.227743117972 0.1510000000D+00 0.1000000000D+01 Atom N1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.227743117972 0.1093000000D+01 0.1000000000D+01 Atom N1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.227743117972 0.3640000000D+00 0.1000000000D+01 Atom H2 Shell 15 S 3 bf 47 - 47 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 16 S 1 bf 48 - 48 0.000000000000 1.765963069361 -0.531400608601 0.3258000000D+00 0.1000000000D+01 Atom H2 Shell 17 S 1 bf 49 - 49 0.000000000000 1.765963069361 -0.531400608601 0.1027000000D+00 0.1000000000D+01 Atom H2 Shell 18 S 1 bf 50 - 50 0.000000000000 1.765963069361 -0.531400608601 0.2526000000D-01 0.1000000000D+01 Atom H2 Shell 19 P 1 bf 51 - 53 0.000000000000 1.765963069361 -0.531400608601 0.1407000000D+01 0.1000000000D+01 Atom H2 Shell 20 P 1 bf 54 - 56 0.000000000000 1.765963069361 -0.531400608601 0.3880000000D+00 0.1000000000D+01 Atom H2 Shell 21 P 1 bf 57 - 59 0.000000000000 1.765963069361 -0.531400608601 0.1020000000D+00 0.1000000000D+01 Atom H2 Shell 22 D 1 bf 60 - 64 0.000000000000 1.765963069361 -0.531400608601 0.1057000000D+01 0.1000000000D+01 Atom H2 Shell 23 D 1 bf 65 - 69 0.000000000000 1.765963069361 -0.531400608601 0.2470000000D+00 0.1000000000D+01 Atom H3 Shell 24 S 3 bf 70 - 70 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 25 S 1 bf 71 - 71 1.529368880212 -0.882981534680 -0.531400608601 0.3258000000D+00 0.1000000000D+01 Atom H3 Shell 26 S 1 bf 72 - 72 1.529368880212 -0.882981534680 -0.531400608601 0.1027000000D+00 0.1000000000D+01 Atom H3 Shell 27 S 1 bf 73 - 73 1.529368880212 -0.882981534680 -0.531400608601 0.2526000000D-01 0.1000000000D+01 Atom H3 Shell 28 P 1 bf 74 - 76 1.529368880212 -0.882981534680 -0.531400608601 0.1407000000D+01 0.1000000000D+01 Atom H3 Shell 29 P 1 bf 77 - 79 1.529368880212 -0.882981534680 -0.531400608601 0.3880000000D+00 0.1000000000D+01 Atom H3 Shell 30 P 1 bf 80 - 82 1.529368880212 -0.882981534680 -0.531400608601 0.1020000000D+00 0.1000000000D+01 Atom H3 Shell 31 D 1 bf 83 - 87 1.529368880212 -0.882981534680 -0.531400608601 0.1057000000D+01 0.1000000000D+01 Atom H3 Shell 32 D 1 bf 88 - 92 1.529368880212 -0.882981534680 -0.531400608601 0.2470000000D+00 0.1000000000D+01 Atom H4 Shell 33 S 3 bf 93 - 93 -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 34 S 1 bf 94 - 94 -1.529368880212 -0.882981534680 -0.531400608601 0.3258000000D+00 0.1000000000D+01 Atom H4 Shell 35 S 1 bf 95 - 95 -1.529368880212 -0.882981534680 -0.531400608601 0.1027000000D+00 0.1000000000D+01 Atom H4 Shell 36 S 1 bf 96 - 96 -1.529368880212 -0.882981534680 -0.531400608601 0.2526000000D-01 0.1000000000D+01 Atom H4 Shell 37 P 1 bf 97 - 99 -1.529368880212 -0.882981534680 -0.531400608601 0.1407000000D+01 0.1000000000D+01 Atom H4 Shell 38 P 1 bf 100 - 102 -1.529368880212 -0.882981534680 -0.531400608601 0.3880000000D+00 0.1000000000D+01 Atom H4 Shell 39 P 1 bf 103 - 105 -1.529368880212 -0.882981534680 -0.531400608601 0.1020000000D+00 0.1000000000D+01 Atom H4 Shell 40 D 1 bf 106 - 110 -1.529368880212 -0.882981534680 -0.531400608601 0.1057000000D+01 0.1000000000D+01 Atom H4 Shell 41 D 1 bf 111 - 115 -1.529368880212 -0.882981534680 -0.531400608601 0.2470000000D+00 0.1000000000D+01 There are 80 symmetry adapted cartesian basis functions of A' symmetry. There are 50 symmetry adapted cartesian basis functions of A" symmetry. There are 69 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 115 basis functions, 153 primitive gaussians, 130 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 Fri Apr 5 08:32:48 2019, MaxMem= 13421772800 cpu: 1.0 (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= 115 RedAO= T EigKep= 2.88D-04 NBF= 69 46 NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 69 46 Leave Link 302 at Fri Apr 5 08:32:48 2019, MaxMem= 13421772800 cpu: 4.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 5 08:32:48 2019, MaxMem= 13421772800 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.53D-02 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 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= -56.3532619322728 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Leave Link 401 at Fri Apr 5 08:32:49 2019, MaxMem= 13421772800 cpu: 6.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=33542755. IVT= 73638 IEndB= 73638 NGot= 13421772800 MDV= 13399381642 LenX= 13399381642 LenY= 13399364301 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= 6670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -56.1083914328266 DIIS: error= 5.23D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -56.1083914328266 IErMin= 1 ErrMin= 5.23D-02 ErrMax= 5.23D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-01 BMatP= 2.01D-01 IDIUse=3 WtCom= 4.77D-01 WtEn= 5.23D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.380 Goal= None Shift= 0.000 GapD= 0.380 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.12D-03 MaxDP=5.33D-02 OVMax= 1.52D-01 Cycle 2 Pass 1 IDiag 1: E= -56.1692961813507 Delta-E= -0.060904748524 Rises=F Damp=T DIIS: error= 1.43D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -56.1692961813507 IErMin= 2 ErrMin= 1.43D-02 ErrMax= 1.43D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-02 BMatP= 2.01D-01 IDIUse=3 WtCom= 8.57D-01 WtEn= 1.43D-01 Coeff-Com: -0.387D+00 0.139D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.332D+00 0.133D+01 Gap= 0.467 Goal= None Shift= 0.000 RMSDP=8.42D-04 MaxDP=3.96D-02 DE=-6.09D-02 OVMax= 6.61D-02 Cycle 3 Pass 1 IDiag 1: E= -56.2194497459870 Delta-E= -0.050153564636 Rises=F Damp=F DIIS: error= 2.25D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -56.2194497459870 IErMin= 3 ErrMin= 2.25D-03 ErrMax= 2.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-04 BMatP= 2.85D-02 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.25D-02 Coeff-Com: -0.436D-01 0.308D-01 0.101D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.427D-01 0.301D-01 0.101D+01 Gap= 0.462 Goal= None Shift= 0.000 RMSDP=6.76D-05 MaxDP=1.92D-03 DE=-5.02D-02 OVMax= 5.42D-03 Cycle 4 Pass 1 IDiag 1: E= -56.2197371467115 Delta-E= -0.000287400724 Rises=F Damp=F DIIS: error= 3.85D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -56.2197371467115 IErMin= 4 ErrMin= 3.85D-04 ErrMax= 3.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.16D-06 BMatP= 2.89D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.85D-03 Coeff-Com: 0.238D-01-0.264D-01-0.449D+00 0.145D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.237D-01-0.263D-01-0.447D+00 0.145D+01 Gap= 0.462 Goal= None Shift= 0.000 RMSDP=3.38D-05 MaxDP=9.11D-04 DE=-2.87D-04 OVMax= 3.25D-03 Cycle 5 Pass 1 IDiag 1: E= -56.2197594013439 Delta-E= -0.000022254632 Rises=F Damp=F DIIS: error= 6.95D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -56.2197594013439 IErMin= 5 ErrMin= 6.95D-05 ErrMax= 6.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-07 BMatP= 8.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.460D-02 0.576D-02 0.809D-01-0.374D+00 0.129D+01 Coeff: -0.460D-02 0.576D-02 0.809D-01-0.374D+00 0.129D+01 Gap= 0.462 Goal= None Shift= 0.000 RMSDP=9.64D-06 MaxDP=4.56D-04 DE=-2.23D-05 OVMax= 7.46D-04 Cycle 6 Pass 1 IDiag 1: E= -56.2197601053312 Delta-E= -0.000000703987 Rises=F Damp=F DIIS: error= 1.29D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -56.2197601053312 IErMin= 6 ErrMin= 1.29D-05 ErrMax= 1.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-09 BMatP= 1.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.660D-03-0.909D-03-0.115D-01 0.653D-01-0.369D+00 0.132D+01 Coeff: 0.660D-03-0.909D-03-0.115D-01 0.653D-01-0.369D+00 0.132D+01 Gap= 0.462 Goal= None Shift= 0.000 RMSDP=1.63D-06 MaxDP=7.28D-05 DE=-7.04D-07 OVMax= 1.53D-04 Cycle 7 Pass 1 IDiag 1: E= -56.2197601275343 Delta-E= -0.000000022203 Rises=F Damp=F DIIS: error= 2.46D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -56.2197601275343 IErMin= 7 ErrMin= 2.46D-06 ErrMax= 2.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-10 BMatP= 5.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-03 0.188D-03 0.171D-02-0.107D-01 0.737D-01-0.385D+00 Coeff-Com: 0.132D+01 Coeff: -0.122D-03 0.188D-03 0.171D-02-0.107D-01 0.737D-01-0.385D+00 Coeff: 0.132D+01 Gap= 0.462 Goal= None Shift= 0.000 RMSDP=2.17D-07 MaxDP=7.19D-06 DE=-2.22D-08 OVMax= 2.40D-05 Cycle 8 Pass 1 IDiag 1: E= -56.2197601281869 Delta-E= -0.000000000653 Rises=F Damp=F DIIS: error= 5.00D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -56.2197601281869 IErMin= 8 ErrMin= 5.00D-07 ErrMax= 5.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.57D-12 BMatP= 1.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D-04-0.263D-04-0.825D-04 0.399D-03-0.286D-02 0.454D-01 Coeff-Com: -0.331D+00 0.129D+01 Coeff: 0.149D-04-0.263D-04-0.825D-04 0.399D-03-0.286D-02 0.454D-01 Coeff: -0.331D+00 0.129D+01 Gap= 0.462 Goal= None Shift= 0.000 RMSDP=3.79D-08 MaxDP=9.27D-07 DE=-6.53D-10 OVMax= 3.95D-06 Cycle 9 Pass 1 IDiag 1: E= -56.2197601282159 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 1.28D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -56.2197601282159 IErMin= 9 ErrMin= 1.28D-07 ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-13 BMatP= 8.57D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.864D-05-0.114D-04-0.161D-03 0.861D-03-0.524D-02 0.151D-01 Coeff-Com: 0.120D-02-0.357D+00 0.135D+01 Coeff: 0.864D-05-0.114D-04-0.161D-03 0.861D-03-0.524D-02 0.151D-01 Coeff: 0.120D-02-0.357D+00 0.135D+01 Gap= 0.462 Goal= None Shift= 0.000 RMSDP=1.44D-08 MaxDP=5.78D-07 DE=-2.90D-11 OVMax= 1.42D-06 Cycle 10 Pass 1 IDiag 1: E= -56.2197601282184 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.92D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -56.2197601282184 IErMin=10 ErrMin= 1.92D-08 ErrMax= 1.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-14 BMatP= 5.92D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-05 0.251D-05 0.185D-04-0.105D-03 0.875D-03-0.460D-02 Coeff-Com: 0.203D-01-0.180D-01-0.227D+00 0.123D+01 Coeff: -0.158D-05 0.251D-05 0.185D-04-0.105D-03 0.875D-03-0.460D-02 Coeff: 0.203D-01-0.180D-01-0.227D+00 0.123D+01 Gap= 0.462 Goal= None Shift= 0.000 RMSDP=2.05D-09 MaxDP=5.39D-08 DE=-2.47D-12 OVMax= 2.20D-07 SCF Done: E(ROHF) = -56.2197601282 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0019 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 5.611043670088D+01 PE=-1.556231678209D+02 EE= 3.138729879319D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Fri Apr 5 08:32:50 2019, MaxMem= 13421772800 cpu: 29.8 (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= 2.53D-02 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 2.74D-05 Largest valence mixing into a core orbital is 1.78D-04 Largest core mixing into a valence orbital is 2.74D-05 Range of M.O.s used for correlation: 2 115 NBasis= 115 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 114 NOA= 4 NOB= 4 NVA= 110 NVB= 110 **** Warning!!: The largest alpha MO coefficient is 0.18892812D+02 **** Warning!!: The largest beta MO coefficient is 0.18892812D+02 Singles contribution to E2= -0.7154576129D-15 Leave Link 801 at Fri Apr 5 08:32:50 2019, MaxMem= 13421772800 cpu: 7.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 4 LenV= 13421233719 LASXX= 1438717 LTotXX= 1438717 LenRXX= 2920170 LTotAB= 1481453 MaxLAS= 2806224 LenRXY= 0 NonZer= 4358887 LenScr= 7208960 LnRSAI= 2806224 LnScr1= 4718592 LExtra= 0 Total= 17653946 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=1 Pass 1: I= 1 to 4. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 4 LenV= 13421233719 LASXX= 1438717 LTotXX= 1438717 LenRXX= 2817952 LTotAB= 1379235 MaxLAS= 2806224 LenRXY= 0 NonZer= 4256669 LenScr= 6815744 LnRSAI= 2806224 LnScr1= 4718592 LExtra= 0 Total= 17158512 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 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 = 0.7954301999D-02 E2= -0.2659819807D-01 alpha-beta T2 = 0.5144708811D-01 E2= -0.1874684622D+00 beta-beta T2 = 0.7954301999D-02 E2= -0.2659819807D-01 ANorm= 0.1033129078D+01 E2 = -0.2406648583D+00 EUMP2 = -0.56460424986558D+02 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.56219760128D+02 E(PMP2)= -0.56460424987D+02 Leave Link 804 at Fri Apr 5 08:32:52 2019, MaxMem= 13421772800 cpu: 26.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 13421772800. 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=33470771. 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= 6670 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)= 0.15024741D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 3.4495462D-02 conv= 1.00D-05. RLE energy= -0.2361492244 E3= -0.10422759D-01 EROMP3= -0.56470847746D+02 E4(SDQ)= -0.14365965D-02 ROMP4(SDQ)= -0.56472284342D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.23606288 E(Corr)= -56.455823005 NORM(A)= 0.10316493D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.8000858D-01 conv= 1.00D-05. RLE energy= -0.2380899294 DE(Corr)= -0.24626354 E(CORR)= -56.466023668 Delta=-1.02D-02 NORM(A)= 0.10321844D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.5263910D-01 conv= 1.00D-05. RLE energy= -0.2465825749 DE(Corr)= -0.24719273 E(CORR)= -56.466952860 Delta=-9.29D-04 NORM(A)= 0.10352858D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 6.8760753D-02 conv= 1.00D-05. RLE energy= -0.2534289880 DE(Corr)= -0.25003200 E(CORR)= -56.469792131 Delta=-2.84D-03 NORM(A)= 0.10387167D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.3430137D-02 conv= 1.00D-05. RLE energy= -0.2521395846 DE(Corr)= -0.25275236 E(CORR)= -56.472512492 Delta=-2.72D-03 NORM(A)= 0.10381131D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.8215113D-03 conv= 1.00D-05. RLE energy= -0.2523496474 DE(Corr)= -0.25226366 E(CORR)= -56.472023790 Delta= 4.89D-04 NORM(A)= 0.10382357D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 4.2634239D-04 conv= 1.00D-05. RLE energy= -0.2523460631 DE(Corr)= -0.25234693 E(CORR)= -56.472107053 Delta=-8.33D-05 NORM(A)= 0.10382393D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.4643574D-04 conv= 1.00D-05. RLE energy= -0.2523469539 DE(Corr)= -0.25234791 E(CORR)= -56.472108037 Delta=-9.84D-07 NORM(A)= 0.10382397D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 5.9010438D-05 conv= 1.00D-05. RLE energy= -0.2523468037 DE(Corr)= -0.25234658 E(CORR)= -56.472106707 Delta= 1.33D-06 NORM(A)= 0.10382402D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 2.4627951D-05 conv= 1.00D-05. RLE energy= -0.2523467224 DE(Corr)= -0.25234677 E(CORR)= -56.472106895 Delta=-1.88D-07 NORM(A)= 0.10382403D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 1.1068113D-05 conv= 1.00D-05. RLE energy= -0.2523468093 DE(Corr)= -0.25234677 E(CORR)= -56.472106903 Delta=-7.59D-09 NORM(A)= 0.10382403D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 44 NAB= 16 NAA= 6 NBB= 6. Norm of the A-vectors is 3.9322444D-06 conv= 1.00D-05. RLE energy= -0.2523468223 DE(Corr)= -0.25234681 E(CORR)= -56.472106941 Delta=-3.83D-08 NORM(A)= 0.10382404D+01 CI/CC converged in 12 iterations to DelEn=-3.83D-08 Conv= 1.00D-07 ErrA1= 3.93D-06 Conv= 1.00D-05 Largest amplitude= 1.98D-02 Time for triples= 6411.21 seconds. T4(CCSD)= -0.86289327D-02 T5(CCSD)= 0.22391541D-03 CCSD(T)= -0.56480511959D+02 Discarding MO integrals. Leave Link 913 at Fri Apr 5 08:38:00 2019, MaxMem= 13421772800 cpu: 7136.0 (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) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -15.54439 -1.14214 -0.62471 -0.62471 -0.43312 Alpha virt. eigenvalues -- 0.02935 0.04874 0.04874 0.11776 0.15235 Alpha virt. eigenvalues -- 0.16251 0.16251 0.22110 0.22110 0.23462 Alpha virt. eigenvalues -- 0.23462 0.25396 0.35625 0.35714 0.37057 Alpha virt. eigenvalues -- 0.37057 0.42762 0.46040 0.46040 0.48645 Alpha virt. eigenvalues -- 0.48645 0.56605 0.60014 0.60014 0.74929 Alpha virt. eigenvalues -- 0.78361 0.78361 0.81086 0.87783 0.90391 Alpha virt. eigenvalues -- 0.91552 0.91552 0.97447 0.97447 1.03438 Alpha virt. eigenvalues -- 1.03674 1.03674 1.08158 1.10253 1.10253 Alpha virt. eigenvalues -- 1.14312 1.14312 1.18550 1.22011 1.22011 Alpha virt. eigenvalues -- 1.32730 1.35520 1.35520 1.61620 1.76034 Alpha virt. eigenvalues -- 1.76034 1.76745 1.86132 1.86132 1.86358 Alpha virt. eigenvalues -- 1.99908 2.03579 2.03579 2.04726 2.04726 Alpha virt. eigenvalues -- 2.28750 2.32771 2.37292 2.37292 2.43757 Alpha virt. eigenvalues -- 2.43757 2.46248 3.36249 3.54719 3.54719 Alpha virt. eigenvalues -- 3.97204 3.97204 4.04863 4.12681 4.12681 Alpha virt. eigenvalues -- 4.20170 4.23348 4.25968 4.25968 4.30010 Alpha virt. eigenvalues -- 4.35032 4.35032 4.47518 4.54167 4.54167 Alpha virt. eigenvalues -- 4.68441 4.72467 4.72467 4.94432 4.94432 Alpha virt. eigenvalues -- 4.99025 5.04711 5.04711 5.09740 5.26571 Alpha virt. eigenvalues -- 5.69517 5.69517 5.69797 5.87943 5.87943 Alpha virt. eigenvalues -- 6.01462 6.34829 6.34829 6.36363 6.58814 Alpha virt. eigenvalues -- 6.92046 6.92046 7.67849 7.67849 17.05820 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -15.54439 -1.14214 -0.62471 -0.62471 -0.43312 1 1 N 1S 0.97776 -0.18719 0.00000 0.00000 -0.06034 2 2S -0.00781 0.45606 0.00000 0.00000 0.16412 3 3S 0.04245 0.11262 0.00000 0.00000 0.04491 4 4S 0.00064 0.27931 0.00000 0.00000 0.30127 5 5S 0.00026 0.02732 0.00000 0.00000 0.08397 6 6PX 0.00000 0.00000 0.00000 0.25376 0.00000 7 6PY 0.00000 0.00000 0.25376 0.00000 0.00000 8 6PZ -0.00201 -0.04262 0.00000 0.00000 0.29739 9 7PX 0.00000 0.00000 0.00000 0.30745 0.00000 10 7PY 0.00000 0.00000 0.30745 0.00000 0.00000 11 7PZ 0.00107 -0.06439 0.00000 0.00000 0.38077 12 8PX 0.00000 0.00000 0.00000 0.16915 0.00000 13 8PY 0.00000 0.00000 0.16915 0.00000 0.00000 14 8PZ 0.00084 -0.01382 0.00000 0.00000 0.26682 15 9PX 0.00000 0.00000 0.00000 0.00803 0.00000 16 9PY 0.00000 0.00000 0.00803 0.00000 0.00000 17 9PZ 0.00001 0.00005 0.00000 0.00000 0.03320 18 10D 0 -0.00018 -0.00291 0.00000 0.00000 -0.00482 19 10D+1 0.00000 0.00000 0.00000 -0.01179 0.00000 20 10D-1 0.00000 0.00000 -0.01179 0.00000 0.00000 21 10D+2 0.00000 0.00000 -0.00894 0.00000 0.00000 22 10D-2 0.00000 0.00000 0.00000 -0.00894 0.00000 23 11D 0 0.00028 -0.00655 0.00000 0.00000 -0.01559 24 11D+1 0.00000 0.00000 0.00000 -0.02269 0.00000 25 11D-1 0.00000 0.00000 -0.02269 0.00000 0.00000 26 11D+2 0.00000 0.00000 -0.01229 0.00000 0.00000 27 11D-2 0.00000 0.00000 0.00000 -0.01229 0.00000 28 12D 0 0.00005 0.00127 0.00000 0.00000 -0.01112 29 12D+1 0.00000 0.00000 0.00000 -0.00727 0.00000 30 12D-1 0.00000 0.00000 -0.00727 0.00000 0.00000 31 12D+2 0.00000 0.00000 -0.00502 0.00000 0.00000 32 12D-2 0.00000 0.00000 0.00000 -0.00502 0.00000 33 13F 0 0.00024 0.00291 0.00000 0.00000 -0.00272 34 13F+1 0.00000 0.00000 0.00000 -0.00151 0.00000 35 13F-1 0.00000 0.00000 -0.00151 0.00000 0.00000 36 13F+2 0.00000 0.00000 -0.00032 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 -0.00032 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000 39 13F-3 -0.00041 -0.00324 0.00000 0.00000 -0.00033 40 14F 0 -0.00040 0.00179 0.00000 0.00000 0.00093 41 14F+1 0.00000 0.00000 0.00000 0.00106 0.00000 42 14F-1 0.00000 0.00000 0.00106 0.00000 0.00000 43 14F+2 0.00000 0.00000 0.00382 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00382 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00055 -0.00161 0.00000 0.00000 -0.00251 47 2 H 1S 0.00036 0.08675 0.16393 0.00000 -0.04305 48 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0.00221 0.00000 -0.00162 69 9D-2 0.00000 0.00000 0.00000 -0.00277 0.00000 70 3 H 1S 0.00036 0.08675 -0.08196 0.14197 -0.04305 71 2S 0.00125 0.08065 -0.12522 0.21689 -0.09918 72 3S -0.00036 -0.01008 -0.02455 0.04252 -0.05381 73 4S -0.00001 -0.00171 0.00221 -0.00384 -0.00320 74 5PX 0.00016 -0.00874 0.00886 -0.00947 0.00485 75 5PY -0.00009 0.00505 0.00075 0.00886 -0.00280 76 5PZ -0.00009 0.00363 -0.00420 0.00728 0.00626 77 6PX -0.00028 -0.00421 0.01540 -0.01058 0.01496 78 6PY 0.00016 0.00243 0.00721 0.01540 -0.00864 79 6PZ 0.00004 -0.00089 -0.00829 0.01437 0.01861 80 7PX 0.00008 0.00660 -0.00271 0.01154 0.00142 81 7PY -0.00005 -0.00381 0.00841 -0.00271 -0.00082 82 7PZ -0.00017 -0.00488 0.00074 -0.00128 0.01690 83 8D 0 0.00006 -0.00063 0.00077 -0.00134 0.00265 84 8D+1 0.00026 -0.00090 0.00259 -0.00365 -0.00135 85 8D-1 -0.00015 0.00052 -0.00065 0.00259 0.00078 86 8D+2 -0.00014 0.00075 -0.00279 0.00112 -0.00110 87 8D-2 0.00024 -0.00129 0.00112 -0.00408 0.00190 88 9D 0 -0.00005 0.00096 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0.00000 0.00000 0.00000 0.00000 98 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 5PZ 0.00000 0.00001 0.00000 0.00000 0.00000 100 6PX 0.00000 0.00000 0.00001 0.00000 0.00000 101 6PY 0.00006 0.00000 0.00000 0.00000 0.00000 102 6PZ 0.00000 0.00018 0.00000 0.00000 0.00000 103 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 7PY 0.00010 0.00000 0.00000 0.00000 0.00000 105 7PZ 0.00000 0.00038 0.00000 0.00000 0.00000 106 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 111 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 112 9D+1 0.00000 0.00006 0.00000 0.00000 0.00000 113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 114 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 115 9D-2 0.00002 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 8D+2 0.00002 87 8D-2 0.00000 0.00005 88 9D 0 0.00000 0.00000 0.00002 89 9D+1 0.00000 0.00000 0.00000 0.00006 90 9D-1 0.00000 0.00000 0.00000 0.00000 0.00002 91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 92 9D-2 0.00000 -0.00001 0.00000 0.00000 0.00000 93 4 H 1S 0.00001 0.00000 0.00005 0.00000 0.00000 94 2S 0.00005 0.00000 0.00017 0.00000 0.00000 95 3S 0.00000 0.00000 0.00004 0.00000 0.00000 96 4S 0.00000 0.00000 0.00000 0.00000 0.00000 97 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 6PX 0.00001 0.00000 0.00001 0.00000 0.00000 101 6PY 0.00000 -0.00001 0.00000 0.00000 0.00000 102 6PZ 0.00000 0.00000 0.00000 0.00006 0.00000 103 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 7PZ 0.00000 0.00000 0.00000 0.00006 0.00000 106 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 111 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 112 9D+1 0.00000 0.00000 0.00000 0.00002 0.00000 113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00001 114 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 9D+2 0.00002 92 9D-2 0.00000 0.00002 93 4 H 1S 0.00017 0.00000 0.07250 94 2S 0.00038 0.00000 0.07391 0.15812 95 3S 0.00003 0.00000 0.00709 0.02654 0.01082 96 4S 0.00000 0.00000 -0.00021 -0.00069 -0.00004 97 5PX 0.00001 0.00000 0.00000 0.00000 0.00000 98 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 6PX 0.00001 0.00000 0.00000 0.00000 0.00000 101 6PY 0.00000 0.00001 0.00000 0.00000 0.00000 102 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 7PX 0.00001 0.00000 0.00000 0.00000 0.00000 104 7PY 0.00000 0.00002 0.00000 0.00000 0.00000 105 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 111 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 114 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 115 9D-2 0.00000 0.00001 0.00000 0.00000 0.00000 96 97 98 99 100 96 4S 0.00007 97 5PX 0.00000 0.00054 98 5PY 0.00000 0.00000 0.00022 99 5PZ 0.00000 0.00000 0.00000 0.00025 100 6PX 0.00000 0.00043 0.00000 0.00000 0.00118 101 6PY 0.00000 0.00000 0.00022 0.00000 0.00000 102 6PZ 0.00000 0.00000 0.00000 0.00031 0.00000 103 7PX 0.00000 -0.00007 0.00000 0.00000 -0.00020 104 7PY 0.00000 0.00000 -0.00001 0.00000 0.00000 105 7PZ 0.00000 0.00000 0.00000 0.00003 0.00000 106 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 111 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 114 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 6PY 0.00074 102 6PZ 0.00000 0.00124 103 7PX 0.00000 0.00000 0.00037 104 7PY 0.00002 0.00000 0.00000 0.00019 105 7PZ 0.00000 0.00035 0.00000 0.00000 0.00062 106 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 111 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 114 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 8D 0 0.00002 107 8D+1 0.00000 0.00005 108 8D-1 0.00000 0.00000 0.00002 109 8D+2 0.00000 0.00000 0.00000 0.00002 110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00005 111 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 112 9D+1 0.00000 0.00001 0.00000 0.00000 0.00000 113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 114 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 115 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00001 111 112 113 114 115 111 9D 0 0.00002 112 9D+1 0.00000 0.00006 113 9D-1 0.00000 0.00000 0.00002 114 9D+2 0.00000 0.00000 0.00000 0.00002 115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00002 Gross orbital populations: Total Alpha Beta Spin 1 1 N 1S 1.96316 0.98158 0.98158 0.00000 2 2S 0.91606 0.45803 0.45803 0.00000 3 3S 0.19694 0.09847 0.09847 0.00000 4 4S 0.61004 0.30502 0.30502 0.00000 5 5S 0.05024 0.02512 0.02512 0.00000 6 6PX 0.29689 0.14845 0.14845 0.00000 7 6PY 0.29689 0.14845 0.14845 0.00000 8 6PZ 0.39033 0.19516 0.19516 0.00000 9 7PX 0.54633 0.27316 0.27316 0.00000 10 7PY 0.54633 0.27316 0.27316 0.00000 11 7PZ 0.70964 0.35482 0.35482 0.00000 12 8PX 0.27443 0.13721 0.13721 0.00000 13 8PY 0.27443 0.13721 0.13721 0.00000 14 8PZ 0.43880 0.21940 0.21940 0.00000 15 9PX 0.00647 0.00324 0.00324 0.00000 16 9PY 0.00647 0.00324 0.00324 0.00000 17 9PZ 0.02900 0.01450 0.01450 0.00000 18 10D 0 0.00027 0.00013 0.00013 0.00000 19 10D+1 0.00189 0.00095 0.00095 0.00000 20 10D-1 0.00189 0.00095 0.00095 0.00000 21 10D+2 0.00134 0.00067 0.00067 0.00000 22 10D-2 0.00134 0.00067 0.00067 0.00000 23 11D 0 0.00130 0.00065 0.00065 0.00000 24 11D+1 0.00865 0.00432 0.00432 0.00000 25 11D-1 0.00865 0.00432 0.00432 0.00000 26 11D+2 0.00456 0.00228 0.00228 0.00000 27 11D-2 0.00456 0.00228 0.00228 0.00000 28 12D 0 0.00024 0.00012 0.00012 0.00000 29 12D+1 0.00231 0.00116 0.00116 0.00000 30 12D-1 0.00231 0.00116 0.00116 0.00000 31 12D+2 0.00155 0.00078 0.00078 0.00000 32 12D-2 0.00155 0.00078 0.00078 0.00000 33 13F 0 0.00043 0.00022 0.00022 0.00000 34 13F+1 0.00005 0.00002 0.00002 0.00000 35 13F-1 0.00005 0.00002 0.00002 0.00000 36 13F+2 -0.00004 -0.00002 -0.00002 0.00000 37 13F-2 -0.00004 -0.00002 -0.00002 0.00000 38 13F+3 0.00000 0.00000 0.00000 0.00000 39 13F-3 0.00039 0.00019 0.00019 0.00000 40 14F 0 0.00013 0.00007 0.00007 0.00000 41 14F+1 -0.00005 -0.00003 -0.00003 0.00000 42 14F-1 -0.00005 -0.00003 -0.00003 0.00000 43 14F+2 0.00070 0.00035 0.00035 0.00000 44 14F-2 0.00070 0.00035 0.00035 0.00000 45 14F+3 0.00000 0.00000 0.00000 0.00000 46 14F-3 0.00006 0.00003 0.00003 0.00000 47 2 H 1S 0.26010 0.13005 0.13005 0.00000 48 2S 0.43039 0.21520 0.21520 0.00000 49 3S 0.02109 0.01055 0.01055 0.00000 50 4S -0.00194 -0.00097 -0.00097 0.00000 51 5PX 0.00160 0.00080 0.00080 0.00000 52 5PY 0.00893 0.00447 0.00447 0.00000 53 5PZ 0.00415 0.00208 0.00208 0.00000 54 6PX 0.01259 0.00630 0.00630 0.00000 55 6PY 0.00680 0.00340 0.00340 0.00000 56 6PZ 0.02062 0.01031 0.01031 0.00000 57 7PX 0.00639 0.00319 0.00319 0.00000 58 7PY 0.00117 0.00059 0.00059 0.00000 59 7PZ 0.01631 0.00816 0.00816 0.00000 60 8D 0 0.00071 0.00035 0.00035 0.00000 61 8D+1 0.00010 0.00005 0.00005 0.00000 62 8D-1 0.00168 0.00084 0.00084 0.00000 63 8D+2 0.00099 0.00050 0.00050 0.00000 64 8D-2 0.00086 0.00043 0.00043 0.00000 65 9D 0 0.00159 0.00079 0.00079 0.00000 66 9D+1 -0.00001 -0.00001 -0.00001 0.00000 67 9D-1 0.00408 0.00204 0.00204 0.00000 68 9D+2 -0.00036 -0.00018 -0.00018 0.00000 69 9D-2 0.00308 0.00154 0.00154 0.00000 70 3 H 1S 0.26010 0.13005 0.13005 0.00000 71 2S 0.43039 0.21520 0.21520 0.00000 72 3S 0.02109 0.01055 0.01055 0.00000 73 4S -0.00194 -0.00097 -0.00097 0.00000 74 5PX 0.00710 0.00355 0.00355 0.00000 75 5PY 0.00343 0.00172 0.00172 0.00000 76 5PZ 0.00415 0.00208 0.00208 0.00000 77 6PX 0.00824 0.00412 0.00412 0.00000 78 6PY 0.01114 0.00557 0.00557 0.00000 79 6PZ 0.02062 0.01031 0.01031 0.00000 80 7PX 0.00248 0.00124 0.00124 0.00000 81 7PY 0.00508 0.00254 0.00254 0.00000 82 7PZ 0.01631 0.00816 0.00816 0.00000 83 8D 0 0.00071 0.00035 0.00035 0.00000 84 8D+1 0.00129 0.00064 0.00064 0.00000 85 8D-1 0.00050 0.00025 0.00025 0.00000 86 8D+2 0.00089 0.00045 0.00045 0.00000 87 8D-2 0.00096 0.00048 0.00048 0.00000 88 9D 0 0.00159 0.00079 0.00079 0.00000 89 9D+1 0.00306 0.00153 0.00153 0.00000 90 9D-1 0.00101 0.00051 0.00051 0.00000 91 9D+2 0.00222 0.00111 0.00111 0.00000 92 9D-2 0.00050 0.00025 0.00025 0.00000 93 4 H 1S 0.26010 0.13005 0.13005 0.00000 94 2S 0.43039 0.21520 0.21520 0.00000 95 3S 0.02109 0.01055 0.01055 0.00000 96 4S -0.00194 -0.00097 -0.00097 0.00000 97 5PX 0.00710 0.00355 0.00355 0.00000 98 5PY 0.00343 0.00172 0.00172 0.00000 99 5PZ 0.00415 0.00208 0.00208 0.00000 100 6PX 0.00824 0.00412 0.00412 0.00000 101 6PY 0.01114 0.00557 0.00557 0.00000 102 6PZ 0.02062 0.01031 0.01031 0.00000 103 7PX 0.00248 0.00124 0.00124 0.00000 104 7PY 0.00508 0.00254 0.00254 0.00000 105 7PZ 0.01631 0.00816 0.00816 0.00000 106 8D 0 0.00071 0.00035 0.00035 0.00000 107 8D+1 0.00129 0.00064 0.00064 0.00000 108 8D-1 0.00050 0.00025 0.00025 0.00000 109 8D+2 0.00089 0.00045 0.00045 0.00000 110 8D-2 0.00096 0.00048 0.00048 0.00000 111 9D 0 0.00159 0.00079 0.00079 0.00000 112 9D+1 0.00306 0.00153 0.00153 0.00000 113 9D-1 0.00101 0.00051 0.00051 0.00000 114 9D+2 0.00222 0.00111 0.00111 0.00000 115 9D-2 0.00050 0.00025 0.00025 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.607925 0.329759 0.329759 0.329759 2 H 0.329759 0.462483 0.004345 0.004345 3 H 0.329759 0.004345 0.462483 0.004345 4 H 0.329759 0.004345 0.004345 0.462483 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 -0.597203 0.000000 2 H 0.199068 0.000000 3 H 0.199068 0.000000 4 H 0.199068 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): = 26.7419 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.6758 Tot= 1.6758 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.2770 YY= -6.2770 ZZ= -9.2030 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9754 YY= 0.9754 ZZ= -1.9507 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.9527 ZZZ= -1.4207 XYY= 0.0000 XXY= -0.9527 XXZ= -0.9363 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.9363 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.0806 YYYY= -10.0806 ZZZZ= -12.2739 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3758 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.3602 XXZZ= -3.8460 YYZZ= -3.8460 XXYZ= 0.3758 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.190567219859D+01 E-N=-1.556231675332D+02 KE= 5.611043670088D+01 Symmetry A' KE= 5.350483280249D+01 Symmetry A" KE= 2.605603898390D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -15.544389 22.117671 2 (A1)--O -1.142143 1.780978 3 (E)--O -0.624708 1.302802 4 (E)--O -0.624708 1.302802 5 (A1)--O -0.433120 1.550966 6 (A1)--V 0.029347 0.076315 7 (E)--V 0.048743 0.065635 8 (E)--V 0.048743 0.065635 9 (A1)--V 0.117757 0.189683 10 (A1)--V 0.152346 0.337106 11 (E)--V 0.162512 0.202301 12 (E)--V 0.162512 0.202301 13 (E)--V 0.221100 0.382636 14 (E)--V 0.221100 0.382636 15 (E)--V 0.234622 0.257732 16 (E)--V 0.234622 0.257732 17 (A1)--V 0.253961 0.314924 18 (A2)--V 0.356250 0.368132 19 (A1)--V 0.357140 0.589945 20 (E)--V 0.370566 0.405827 21 (E)--V 0.370566 0.405827 22 (A1)--V 0.427623 0.828495 23 (E)--V 0.460400 0.861637 24 (E)--V 0.460400 0.861637 25 (E)--V 0.486446 0.633248 26 (E)--V 0.486446 0.633248 27 (A1)--V 0.566051 0.647629 28 (E)--V 0.600143 0.707266 29 (E)--V 0.600143 0.707266 30 (A1)--V 0.749291 1.158296 31 (E)--V 0.783610 1.112040 32 (E)--V 0.783610 1.112040 33 (A1)--V 0.810858 0.967673 34 (A1)--V 0.877826 1.532249 35 (A2)--V 0.903915 0.974912 36 (E)--V 0.915518 1.167869 37 (E)--V 0.915518 1.167869 38 (E)--V 0.974472 1.263608 39 (E)--V 0.974472 1.263608 40 (A1)--V 1.034375 1.551285 41 (E)--V 1.036744 1.218916 42 (E)--V 1.036744 1.218916 43 (A2)--V 1.081583 1.114811 44 (E)--V 1.102530 1.304763 45 (E)--V 1.102530 1.304763 46 (E)--V 1.143117 1.233667 47 (E)--V 1.143117 1.233667 48 (A1)--V 1.185503 1.389886 49 (E)--V 1.220108 1.331881 50 (E)--V 1.220108 1.331881 51 (A1)--V 1.327295 1.630604 52 (E)--V 1.355195 1.596188 53 (E)--V 1.355195 1.596188 54 (A1)--V 1.616200 1.977382 55 (E)--V 1.760338 2.066565 56 (E)--V 1.760338 2.066565 57 (A2)--V 1.767446 1.971333 58 (E)--V 1.861322 2.058192 59 (E)--V 1.861322 2.058192 60 (A1)--V 1.863582 2.516021 61 (A1)--V 1.999080 2.148316 62 (E)--V 2.035792 2.809885 63 (E)--V 2.035792 2.809885 64 (E)--V 2.047257 2.283686 65 (E)--V 2.047257 2.283686 66 (A1)--V 2.287498 3.364840 67 (A2)--V 2.327711 2.411176 68 (E)--V 2.372916 2.885928 69 (E)--V 2.372916 2.885928 70 (E)--V 2.437574 2.839670 71 (E)--V 2.437574 2.839670 72 (A1)--V 2.462475 3.544695 73 (A1)--V 3.362495 4.586841 74 (E)--V 3.547189 4.611015 75 (E)--V 3.547189 4.611015 76 (E)--V 3.972041 4.315834 77 (E)--V 3.972041 4.315834 78 (A1)--V 4.048625 7.033567 79 (E)--V 4.126809 4.524253 80 (E)--V 4.126809 4.524253 81 (A2)--V 4.201705 4.686870 82 (A2)--V 4.233480 4.635074 83 (E)--V 4.259677 5.129688 84 (E)--V 4.259677 5.129688 85 (A1)--V 4.300100 4.720500 86 (E)--V 4.350316 5.446458 87 (E)--V 4.350316 5.446458 88 (A1)--V 4.475178 5.037423 89 (E)--V 4.541672 6.367073 90 (E)--V 4.541672 6.367073 91 (A1)--V 4.684412 5.878160 92 (E)--V 4.724671 5.418048 93 (E)--V 4.724671 5.418048 94 (E)--V 4.944324 5.388391 95 (E)--V 4.944324 5.388391 96 (A2)--V 4.990247 5.372550 97 (E)--V 5.047110 5.879994 98 (E)--V 5.047110 5.879994 99 (A1)--V 5.097403 6.455499 100 (A1)--V 5.265715 6.629108 101 (E)--V 5.695174 7.349871 102 (E)--V 5.695174 7.349871 103 (A1)--V 5.697972 6.991755 104 (E)--V 5.879428 7.546389 105 (E)--V 5.879428 7.546389 106 (A1)--V 6.014620 8.062792 107 (E)--V 6.348290 7.104140 108 (E)--V 6.348290 7.104140 109 (A2)--V 6.363629 7.107774 110 (A1)--V 6.588138 7.785028 111 (E)--V 6.920455 8.159508 112 (E)--V 6.920455 8.159508 113 (E)--V 7.678487 9.344682 114 (E)--V 7.678487 9.344682 115 (A1)--V 17.058200 41.482175 Total kinetic energy from orbitals= 5.611043670088D+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 Fri Apr 5 08:38:01 2019, MaxMem= 13421772800 cpu: 7.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\H3N1\LOOS\05-Apr-2019 \0\\#p ROCCSD(T) aug-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,1,1.0 1719433,2,113.26166981,3,240.,0\\Version=ES64L-G09RevD.01\State=1-A1\H F=-56.2197601\MP2=-56.460425\MP3=-56.4708477\PUHF=-56.2197601\PMP2-0=- 56.460425\MP4SDQ=-56.4722843\CCSD=-56.4721069\CCSD(T)=-56.480512\RMSD= 2.049e-09\PG=C03V [C3(N1),3SGV(H1)]\\@ ... FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS, WHEN HE HAS SUFFERED LONG AND WANDERED FAR. -- HOMER Job cpu time: 0 days 2 hours 0 minutes 26.5 seconds. File lengths (MBytes): RWF= 248 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 5 08:38:01 2019.