Entering Gaussian System, Link 0=g09 Input=NH2.inp Output=NH2.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-130988.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 130989. 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 08:28:47 2019, MaxMem= 13421772800 cpu: 1.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 N H 1 RBH H 1 RBH 2 HBH Variables: RBH 1.03128 HBH 101.91771 NAtoms= 3 NQM= 3 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 IAtWgt= 14 1 1 AtmWgt= 14.0030740 1.0078250 1.0078250 NucSpn= 2 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 NQMom= 2.0440000 0.0000000 0.0000000 NMagM= 0.4037610 2.7928460 2.7928460 AtZNuc= 7.0000000 1.0000000 1.0000000 Leave Link 101 at Fri Apr 5 08:28:47 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 0.000000 0.000000 1.031285 3 1 0 1.009056 0.000000 -0.212967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 H 1.031285 0.000000 3 H 1.031285 1.601985 0.000000 Stoichiometry H2N(2) Framework group C2V[C2(N),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.144352 2 1 0 0.000000 0.800992 -0.505232 3 1 0 0.000000 -0.800992 -0.505232 --------------------------------------------------------------------- Rotational constants (GHZ): 679.7294715 390.7915833 248.1338925 Leave Link 202 at Fri Apr 5 08:28:47 2019, MaxMem= 13421772800 cpu: 0.3 (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 52 were deleted. AO basis set (Overlap normalization): Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.272785701268 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 0.272785701268 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 0.272785701268 0.1293000000D+01 0.1000000000D+01 Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.272785701268 0.1787000000D+00 0.1000000000D+01 Atom N1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.272785701268 0.5760000000D-01 0.1000000000D+01 Atom N1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.272785701268 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 0.272785701268 0.5550000000D+00 0.1000000000D+01 Atom N1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.272785701268 0.1725000000D+00 0.1000000000D+01 Atom N1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.272785701268 0.4910000000D-01 0.1000000000D+01 Atom N1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.272785701268 0.1654000000D+01 0.1000000000D+01 Atom N1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.272785701268 0.4690000000D+00 0.1000000000D+01 Atom N1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.272785701268 0.1510000000D+00 0.1000000000D+01 Atom N1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.272785701268 0.1093000000D+01 0.1000000000D+01 Atom N1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.272785701268 0.3640000000D+00 0.1000000000D+01 Atom H2 Shell 15 S 3 bf 47 - 47 0.000000000000 1.513656383558 -0.954749954440 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 1.513656383558 -0.954749954440 0.3258000000D+00 0.1000000000D+01 Atom H2 Shell 17 S 1 bf 49 - 49 0.000000000000 1.513656383558 -0.954749954440 0.1027000000D+00 0.1000000000D+01 Atom H2 Shell 18 S 1 bf 50 - 50 0.000000000000 1.513656383558 -0.954749954440 0.2526000000D-01 0.1000000000D+01 Atom H2 Shell 19 P 1 bf 51 - 53 0.000000000000 1.513656383558 -0.954749954440 0.1407000000D+01 0.1000000000D+01 Atom H2 Shell 20 P 1 bf 54 - 56 0.000000000000 1.513656383558 -0.954749954440 0.3880000000D+00 0.1000000000D+01 Atom H2 Shell 21 P 1 bf 57 - 59 0.000000000000 1.513656383558 -0.954749954440 0.1020000000D+00 0.1000000000D+01 Atom H2 Shell 22 D 1 bf 60 - 64 0.000000000000 1.513656383558 -0.954749954440 0.1057000000D+01 0.1000000000D+01 Atom H2 Shell 23 D 1 bf 65 - 69 0.000000000000 1.513656383558 -0.954749954440 0.2470000000D+00 0.1000000000D+01 Atom H3 Shell 24 S 3 bf 70 - 70 0.000000000000 -1.513656383558 -0.954749954440 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 0.000000000000 -1.513656383558 -0.954749954440 0.3258000000D+00 0.1000000000D+01 Atom H3 Shell 26 S 1 bf 72 - 72 0.000000000000 -1.513656383558 -0.954749954440 0.1027000000D+00 0.1000000000D+01 Atom H3 Shell 27 S 1 bf 73 - 73 0.000000000000 -1.513656383558 -0.954749954440 0.2526000000D-01 0.1000000000D+01 Atom H3 Shell 28 P 1 bf 74 - 76 0.000000000000 -1.513656383558 -0.954749954440 0.1407000000D+01 0.1000000000D+01 Atom H3 Shell 29 P 1 bf 77 - 79 0.000000000000 -1.513656383558 -0.954749954440 0.3880000000D+00 0.1000000000D+01 Atom H3 Shell 30 P 1 bf 80 - 82 0.000000000000 -1.513656383558 -0.954749954440 0.1020000000D+00 0.1000000000D+01 Atom H3 Shell 31 D 1 bf 83 - 87 0.000000000000 -1.513656383558 -0.954749954440 0.1057000000D+01 0.1000000000D+01 Atom H3 Shell 32 D 1 bf 88 - 92 0.000000000000 -1.513656383558 -0.954749954440 0.2470000000D+00 0.1000000000D+01 There are 42 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 20 symmetry adapted cartesian basis functions of B1 symmetry. There are 31 symmetry adapted cartesian basis functions of B2 symmetry. There are 35 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 92 basis functions, 126 primitive gaussians, 105 cartesian basis functions 5 alpha electrons 4 beta electrons nuclear repulsion energy 7.5140656681 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= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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 08:28:47 2019, MaxMem= 13421772800 cpu: 1.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 92 RedAO= T EigKep= 4.67D-04 NBF= 35 12 18 27 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 35 12 18 27 Leave Link 302 at Fri Apr 5 08:28:47 2019, MaxMem= 13421772800 cpu: 4.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 5 08:28:47 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= -55.5918564118041 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (A2) (B1) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (B1) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 2-B1. Leave Link 401 at Fri Apr 5 08:28:47 2019, MaxMem= 13421772800 cpu: 4.9 (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=11550618. IVT= 55105 IEndB= 55105 NGot= 13421772800 MDV= 13417043456 LenX= 13417043456 LenY= 13417031990 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -55.5440632368527 DIIS: error= 3.18D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -55.5440632368527 IErMin= 1 ErrMin= 3.18D-02 ErrMax= 3.18D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-01 BMatP= 1.08D-01 IDIUse=3 WtCom= 6.82D-01 WtEn= 3.18D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.147 Goal= None Shift= 0.000 GapD= 0.147 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.60D-03 MaxDP=4.12D-02 OVMax= 8.01D-02 Cycle 2 Pass 1 IDiag 1: E= -55.5632018566064 Delta-E= -0.019138619754 Rises=F Damp=T DIIS: error= 1.35D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -55.5632018566064 IErMin= 2 ErrMin= 1.35D-02 ErrMax= 1.35D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-02 BMatP= 1.08D-01 IDIUse=3 WtCom= 8.65D-01 WtEn= 1.35D-01 Coeff-Com: -0.590D+00 0.159D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.510D+00 0.151D+01 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.23D-03 MaxDP=4.37D-02 DE=-1.91D-02 OVMax= 1.42D-01 Cycle 3 Pass 1 IDiag 1: E= -55.5795485998996 Delta-E= -0.016346743293 Rises=F Damp=F DIIS: error= 1.37D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -55.5795485998996 IErMin= 2 ErrMin= 1.35D-02 ErrMax= 1.37D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-03 BMatP= 2.37D-02 IDIUse=3 WtCom= 8.63D-01 WtEn= 1.37D-01 Coeff-Com: -0.257D+00 0.473D+00 0.784D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.222D+00 0.408D+00 0.813D+00 Gap= 0.142 Goal= None Shift= 0.000 RMSDP=9.27D-04 MaxDP=5.49D-02 DE=-1.63D-02 OVMax= 8.99D-02 Cycle 4 Pass 1 IDiag 1: E= -55.5822527857379 Delta-E= -0.002704185838 Rises=F Damp=F DIIS: error= 2.50D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -55.5822527857379 IErMin= 4 ErrMin= 2.50D-03 ErrMax= 2.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-04 BMatP= 2.15D-03 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.50D-02 Coeff-Com: -0.597D-01 0.985D-01 0.301D+00 0.660D+00 Coeff-En: 0.000D+00 0.000D+00 0.152D+00 0.848D+00 Coeff: -0.582D-01 0.960D-01 0.297D+00 0.665D+00 Gap= 0.145 Goal= None Shift= 0.000 RMSDP=4.17D-04 MaxDP=2.31D-02 DE=-2.70D-03 OVMax= 2.69D-02 Cycle 5 Pass 1 IDiag 1: E= -55.5825534861000 Delta-E= -0.000300700362 Rises=F Damp=F DIIS: error= 3.77D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -55.5825534861000 IErMin= 5 ErrMin= 3.77D-04 ErrMax= 3.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-06 BMatP= 1.75D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.77D-03 Coeff-Com: 0.322D-02-0.747D-02-0.137D-02 0.765D-01 0.929D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.340D-01 0.966D+00 Coeff: 0.321D-02-0.744D-02-0.136D-02 0.764D-01 0.929D+00 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=1.24D-04 MaxDP=4.94D-03 DE=-3.01D-04 OVMax= 4.16D-03 Cycle 6 Pass 1 IDiag 1: E= -55.5825622959956 Delta-E= -0.000008809896 Rises=F Damp=F DIIS: error= 1.44D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -55.5825622959956 IErMin= 6 ErrMin= 1.44D-04 ErrMax= 1.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-07 BMatP= 4.83D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03 Coeff-Com: 0.313D-02-0.525D-02-0.214D-01-0.743D-01 0.554D-01 0.104D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.313D-02-0.524D-02-0.214D-01-0.742D-01 0.553D-01 0.104D+01 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=3.88D-05 MaxDP=1.55D-03 DE=-8.81D-06 OVMax= 1.10D-03 Cycle 7 Pass 1 IDiag 1: E= -55.5825636339375 Delta-E= -0.000001337942 Rises=F Damp=F DIIS: error= 3.24D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -55.5825636339375 IErMin= 7 ErrMin= 3.24D-05 ErrMax= 3.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-08 BMatP= 6.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-03 0.265D-03 0.148D-02 0.120D-02-0.562D-01-0.573D-01 Coeff-Com: 0.111D+01 Coeff: -0.179D-03 0.265D-03 0.148D-02 0.120D-02-0.562D-01-0.573D-01 Coeff: 0.111D+01 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=6.17D-06 MaxDP=3.07D-04 DE=-1.34D-06 OVMax= 2.01D-04 Cycle 8 Pass 1 IDiag 1: E= -55.5825636987969 Delta-E= -0.000000064859 Rises=F Damp=F DIIS: error= 6.92D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -55.5825636987969 IErMin= 8 ErrMin= 6.92D-06 ErrMax= 6.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 2.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.334D-03-0.603D-03-0.975D-03 0.131D-02 0.814D-02-0.209D-01 Coeff-Com: -0.136D+00 0.115D+01 Coeff: 0.334D-03-0.603D-03-0.975D-03 0.131D-02 0.814D-02-0.209D-01 Coeff: -0.136D+00 0.115D+01 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=9.64D-07 MaxDP=4.66D-05 DE=-6.49D-08 OVMax= 4.87D-05 Cycle 9 Pass 1 IDiag 1: E= -55.5825637020782 Delta-E= -0.000000003281 Rises=F Damp=F DIIS: error= 2.49D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -55.5825637020782 IErMin= 9 ErrMin= 2.49D-06 ErrMax= 2.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-11 BMatP= 1.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.422D-04-0.799D-04-0.181D-04-0.118D-03 0.321D-02 0.584D-02 Coeff-Com: -0.465D-01-0.163D+00 0.120D+01 Coeff: 0.422D-04-0.799D-04-0.181D-04-0.118D-03 0.321D-02 0.584D-02 Coeff: -0.465D-01-0.163D+00 0.120D+01 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=1.56D-07 MaxDP=5.44D-06 DE=-3.28D-09 OVMax= 1.04D-05 Cycle 10 Pass 1 IDiag 1: E= -55.5825637022562 Delta-E= -0.000000000178 Rises=F Damp=F DIIS: error= 3.78D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -55.5825637022562 IErMin=10 ErrMin= 3.78D-07 ErrMax= 3.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-12 BMatP= 8.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.404D-05 0.712D-05-0.791D-05 0.110D-04-0.785D-03-0.840D-03 Coeff-Com: 0.150D-01 0.305D-01-0.440D+00 0.140D+01 Coeff: -0.404D-05 0.712D-05-0.791D-05 0.110D-04-0.785D-03-0.840D-03 Coeff: 0.150D-01 0.305D-01-0.440D+00 0.140D+01 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=2.15D-08 MaxDP=8.26D-07 DE=-1.78D-10 OVMax= 2.07D-06 Cycle 11 Pass 1 IDiag 1: E= -55.5825637022633 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 4.29D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -55.5825637022633 IErMin=11 ErrMin= 4.29D-08 ErrMax= 4.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.64D-14 BMatP= 2.96D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.561D-06-0.800D-06-0.320D-05 0.609D-05-0.560D-04-0.233D-03 Coeff-Com: 0.394D-03 0.600D-02-0.264D-02-0.145D+00 0.114D+01 Coeff: 0.561D-06-0.800D-06-0.320D-05 0.609D-05-0.560D-04-0.233D-03 Coeff: 0.394D-03 0.600D-02-0.264D-02-0.145D+00 0.114D+01 Gap= 0.144 Goal= None Shift= 0.000 RMSDP=4.18D-09 MaxDP=9.67D-08 DE=-7.05D-12 OVMax= 2.69D-07 SCF Done: E(ROHF) = -55.5825637023 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0018 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 5.548489405549D+01 PE=-1.455649904841D+02 EE= 2.698346705824D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Fri Apr 5 08:28:48 2019, MaxMem= 13421772800 cpu: 20.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 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 = 0.5000 = 0.7500 S= 0.5000 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 2.46D-05 Largest valence mixing into a core orbital is 2.02D-04 Largest core mixing into a valence orbital is 4.21D-05 Range of M.O.s used for correlation: 2 92 NBasis= 92 NAE= 5 NBE= 4 NFC= 1 NFV= 0 NROrb= 91 NOA= 4 NOB= 3 NVA= 87 NVB= 88 **** Warning!!: The largest alpha MO coefficient is 0.16759305D+02 **** Warning!!: The largest beta MO coefficient is 0.15824152D+02 Singles contribution to E2= -0.3143026548D-02 Leave Link 801 at Fri Apr 5 08:28:49 2019, MaxMem= 13421772800 cpu: 7.6 (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= 13421363832 LASXX= 368428 LTotXX= 368428 LenRXX= 752096 LTotAB= 383668 MaxLAS= 1379560 LenRXY= 0 NonZer= 1120524 LenScr= 2162688 LnRSAI= 1379560 LnScr1= 2621440 LExtra= 0 Total= 6915784 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= 3 LenV= 13421363832 LASXX= 282662 LTotXX= 282662 LenRXX= 551878 LTotAB= 269216 MaxLAS= 1034670 LenRXY= 0 NonZer= 834540 LenScr= 1769472 LnRSAI= 1034670 LnScr1= 2162688 LExtra= 0 Total= 5518708 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 24 JobTyp=2 Pass 1: I= 1 to 3. (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 = 0.8356111487D-02 E2= -0.2864768297D-01 alpha-beta T2 = 0.4110952407D-01 E2= -0.1501359426D+00 beta-beta T2 = 0.3716065820D-02 E2= -0.1250522340D-01 ANorm= 0.1026984377D+01 E2 = -0.1944318756D+00 EUMP2 = -0.55776995577826D+02 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.55582563702D+02 E(PMP2)= -0.55776995578D+02 Leave Link 804 at Fri Apr 5 08:28:49 2019, MaxMem= 13421772800 cpu: 12.8 (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=11497003. 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= 4278 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= 34 NAB= 12 NAA= 6 NBB= 3. DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. MP4(R+Q)= 0.18829248D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 2.6997694D-02 conv= 1.00D-05. RLE energy= -0.1906425717 E3= -0.14986529D-01 EROMP3= -0.55791982107D+02 E4(SDQ)= -0.11996294D-02 ROMP4(SDQ)= -0.55793181736D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.19056524 E(Corr)= -55.773128943 NORM(A)= 0.10256817D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.4178285D-01 conv= 1.00D-05. RLE energy= -0.1934099293 DE(Corr)= -0.20524965 E(CORR)= -55.787813353 Delta=-1.47D-02 NORM(A)= 0.10265509D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.2271696D-01 conv= 1.00D-05. RLE energy= -0.2008182138 DE(Corr)= -0.20601712 E(CORR)= -55.788580825 Delta=-7.67D-04 NORM(A)= 0.10293617D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 7.4213030D-02 conv= 1.00D-05. RLE energy= -0.2131559789 DE(Corr)= -0.20794417 E(CORR)= -55.790507870 Delta=-1.93D-03 NORM(A)= 0.10354690D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.7375798D-02 conv= 1.00D-05. RLE energy= -0.2104041379 DE(Corr)= -0.21148677 E(CORR)= -55.794050471 Delta=-3.54D-03 NORM(A)= 0.10341083D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 4.2391576D-03 conv= 1.00D-05. RLE energy= -0.2108865365 DE(Corr)= -0.21074149 E(CORR)= -55.793305189 Delta= 7.45D-04 NORM(A)= 0.10343894D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 8.7022275D-04 conv= 1.00D-05. RLE energy= -0.2108838419 DE(Corr)= -0.21088308 E(CORR)= -55.793446779 Delta=-1.42D-04 NORM(A)= 0.10343931D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 2.9223773D-04 conv= 1.00D-05. RLE energy= -0.2108833249 DE(Corr)= -0.21088552 E(CORR)= -55.793449225 Delta=-2.45D-06 NORM(A)= 0.10343886D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.0344660D-04 conv= 1.00D-05. RLE energy= -0.2108832070 DE(Corr)= -0.21088283 E(CORR)= -55.793446537 Delta= 2.69D-06 NORM(A)= 0.10343884D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 4.7750161D-05 conv= 1.00D-05. RLE energy= -0.2108835088 DE(Corr)= -0.21088323 E(CORR)= -55.793446928 Delta=-3.92D-07 NORM(A)= 0.10343886D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 2.0500154D-05 conv= 1.00D-05. RLE energy= -0.2108835284 DE(Corr)= -0.21088339 E(CORR)= -55.793447089 Delta=-1.60D-07 NORM(A)= 0.10343888D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 9.4024020D-06 conv= 1.00D-05. RLE energy= -0.2108835128 DE(Corr)= -0.21088349 E(CORR)= -55.793447196 Delta=-1.08D-07 NORM(A)= 0.10343888D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 4.4418724D-06 conv= 1.00D-05. RLE energy= -0.2108834983 DE(Corr)= -0.21088349 E(CORR)= -55.793447193 Delta= 3.23D-09 NORM(A)= 0.10343888D+01 CI/CC converged in 13 iterations to DelEn= 3.23D-09 Conv= 1.00D-07 ErrA1= 4.44D-06 Conv= 1.00D-05 Largest amplitude= 2.45D-02 Time for triples= 5162.74 seconds. T4(CCSD)= -0.64657654D-02 T5(CCSD)= 0.11895092D-03 CCSD(T)= -0.55799794008D+02 Discarding MO integrals. Leave Link 913 at Fri Apr 5 08:32:47 2019, MaxMem= 13421772800 cpu: 5494.1 (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) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (B2) (B2) (A2) (A1) (A1) (A2) (B1) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) The electronic state is 2-B1. Alpha occ. eigenvalues -- -15.59755 -1.15458 -0.64262 -0.50798 -0.50456 Alpha virt. eigenvalues -- 0.02855 0.04742 0.12238 0.12256 0.15531 Alpha virt. eigenvalues -- 0.16541 0.21617 0.23191 0.25372 0.28149 Alpha virt. eigenvalues -- 0.28166 0.36166 0.41728 0.44828 0.48360 Alpha virt. eigenvalues -- 0.50176 0.53792 0.57156 0.57712 0.74216 Alpha virt. eigenvalues -- 0.76890 0.79817 0.80459 0.85275 0.89169 Alpha virt. eigenvalues -- 0.90611 0.90727 1.00168 1.00312 1.00869 Alpha virt. eigenvalues -- 1.06805 1.10053 1.13331 1.14240 1.29583 Alpha virt. eigenvalues -- 1.30278 1.37284 1.40494 1.66028 1.66788 Alpha virt. eigenvalues -- 1.71215 1.74370 1.76145 1.84236 1.89524 Alpha virt. eigenvalues -- 2.00759 2.01990 2.10317 2.12109 2.22233 Alpha virt. eigenvalues -- 2.33380 2.35040 2.44518 3.28355 3.32195 Alpha virt. eigenvalues -- 3.56005 3.92780 3.96815 3.99539 4.00081 Alpha virt. eigenvalues -- 4.07012 4.14266 4.17529 4.22898 4.30312 Alpha virt. eigenvalues -- 4.40530 4.52176 4.64308 4.67840 4.80047 Alpha virt. eigenvalues -- 4.87528 4.96058 5.04465 5.12301 5.22402 Alpha virt. eigenvalues -- 5.25573 5.37640 5.46984 5.87134 5.91769 Alpha virt. eigenvalues -- 5.95505 6.05280 6.06863 6.47231 6.49333 Alpha virt. eigenvalues -- 7.55958 14.53011 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -15.59755 -1.15458 -0.64262 -0.50798 -0.50456 1 1 N 1S 0.97786 -0.18892 0.00000 -0.07832 0.00000 2 2S -0.00938 0.46640 0.00000 0.21648 0.00000 3 3S 0.04209 0.11929 0.00000 0.06063 0.00000 4 4S 0.00184 0.29864 0.00000 0.31783 0.00000 5 5S 0.00026 0.02699 0.00000 0.07189 0.00000 6 6PX 0.00000 0.00000 0.00000 0.00000 0.34484 7 6PY 0.00000 0.00000 0.25662 0.00000 0.00000 8 6PZ -0.00233 -0.05727 0.00000 0.28393 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 0.46399 10 7PY 0.00000 0.00000 0.31390 0.00000 0.00000 11 7PZ 0.00169 -0.08521 0.00000 0.36083 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 0.32756 13 8PY 0.00000 0.00000 0.18576 0.00000 0.00000 14 8PZ 0.00021 -0.02980 0.00000 0.23699 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.02845 16 9PY 0.00000 0.00000 0.01282 0.00000 0.00000 17 9PZ -0.00007 -0.00151 0.00000 0.02073 0.00000 18 10D 0 0.00012 0.00242 0.00000 -0.00761 0.00000 19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00796 20 10D-1 0.00000 0.00000 -0.01690 0.00000 0.00000 21 10D+2 -0.00029 -0.00596 0.00000 0.00439 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 -0.00013 0.00565 0.00000 -0.01686 0.00000 24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.01669 25 11D-1 0.00000 0.00000 -0.03180 0.00000 0.00000 26 11D+2 0.00038 -0.01355 0.00000 0.00306 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 -0.00011 0.00070 0.00000 -0.00741 0.00000 29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.01071 30 12D-1 0.00000 0.00000 -0.01484 0.00000 0.00000 31 12D+2 0.00000 -0.00066 0.00000 -0.00346 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00010 0.00117 0.00000 -0.00053 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61 8D+1 0.00001 62 8D-1 0.00000 0.00007 63 8D+2 0.00000 0.00000 0.00003 64 8D-2 0.00000 0.00000 0.00000 0.00001 65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00003 66 9D+1 0.00001 0.00000 0.00000 0.00000 0.00000 67 9D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 68 9D+2 0.00000 0.00000 -0.00001 0.00000 0.00000 69 9D-2 0.00000 0.00000 0.00000 0.00001 0.00000 70 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00021 71 2S 0.00000 0.00000 0.00000 0.00000 0.00046 72 3S 0.00000 0.00000 0.00000 0.00000 0.00005 73 4S 0.00000 0.00000 0.00000 0.00000 0.00000 74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 5PY 0.00000 0.00000 0.00000 0.00000 0.00001 76 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 6PX 0.00000 0.00000 0.00000 0.00001 0.00000 78 6PY 0.00000 0.00000 0.00001 0.00000 0.00002 79 6PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 81 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 82 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 85 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 86 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 90 9D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 9D+1 0.00003 67 9D-1 0.00000 0.00006 68 9D+2 0.00000 0.00000 0.00001 69 9D-2 0.00000 0.00000 0.00000 0.00002 70 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.07179 71 2S 0.00000 0.00000 0.00006 0.00000 0.07246 72 3S 0.00000 0.00000 0.00001 0.00000 0.00680 73 4S 0.00000 0.00000 0.00000 0.00000 -0.00025 74 5PX 0.00000 0.00000 0.00000 0.00001 0.00000 75 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 76 5PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 77 6PX 0.00000 0.00000 0.00000 0.00006 0.00000 78 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 6PZ 0.00000 0.00001 0.00000 0.00000 0.00000 80 7PX 0.00000 0.00000 0.00000 0.00002 0.00000 81 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 82 7PZ 0.00000 0.00005 0.00000 0.00000 0.00000 83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 85 8D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 86 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 89 9D+1 0.00001 0.00000 0.00000 0.00000 0.00000 90 9D-1 0.00000 0.00002 0.00000 0.00000 0.00000 91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 92 9D-2 0.00000 0.00000 0.00000 0.00001 0.00000 71 72 73 74 75 71 2S 0.15456 72 3S 0.02686 0.01354 73 4S -0.00079 0.00009 0.00012 74 5PX 0.00000 0.00000 0.00000 0.00008 75 5PY 0.00000 0.00000 0.00000 0.00000 0.00049 76 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 6PX 0.00000 0.00000 0.00000 0.00014 0.00000 78 6PY 0.00000 0.00000 0.00000 0.00000 0.00037 79 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 7PX 0.00000 0.00000 0.00000 0.00002 0.00000 81 7PY 0.00000 0.00000 0.00000 0.00000 -0.00006 82 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 85 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 86 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 90 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 5PZ 0.00037 77 6PX 0.00000 0.00069 78 6PY 0.00000 0.00000 0.00100 79 6PZ 0.00033 0.00000 0.00000 0.00105 80 7PX 0.00000 0.00016 0.00000 0.00000 0.00011 81 7PY 0.00000 0.00000 -0.00015 0.00000 0.00000 82 7PZ -0.00003 0.00000 0.00000 -0.00002 0.00000 83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 85 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 86 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 90 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 7PY 0.00041 82 7PZ 0.00000 0.00038 83 8D 0 0.00000 0.00000 0.00001 84 8D+1 0.00000 0.00000 0.00000 0.00001 85 8D-1 0.00000 0.00000 0.00000 0.00000 0.00007 86 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 88 9D 0 0.00000 0.00000 0.00001 0.00000 0.00000 89 9D+1 0.00000 0.00000 0.00000 0.00001 0.00000 90 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00001 91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 8D+2 0.00003 87 8D-2 0.00000 0.00001 88 9D 0 0.00000 0.00000 0.00003 89 9D+1 0.00000 0.00000 0.00000 0.00003 90 9D-1 0.00000 0.00000 0.00000 0.00000 0.00006 91 9D+2 -0.00001 0.00000 0.00000 0.00000 0.00000 92 9D-2 0.00000 0.00001 0.00000 0.00000 0.00000 91 92 91 9D+2 0.00001 92 9D-2 0.00000 0.00002 Gross orbital populations: Total Alpha Beta Spin 1 1 N 1S 1.96368 0.98184 0.98184 0.00000 2 2S 0.97871 0.48935 0.48935 0.00000 3 3S 0.21666 0.10833 0.10833 0.00000 4 4S 0.67609 0.33805 0.33805 0.00000 5 5S 0.05171 0.02585 0.02585 0.00000 6 6PX 0.24646 0.24646 0.00000 0.24646 7 6PY 0.30024 0.15012 0.15012 0.00000 8 6PZ 0.36639 0.18319 0.18319 0.00000 9 7PX 0.43642 0.43642 0.00000 0.43642 10 7PY 0.55340 0.27670 0.27670 0.00000 11 7PZ 0.67389 0.33694 0.33694 0.00000 12 8PX 0.25672 0.25672 0.00000 0.25672 13 8PY 0.29838 0.14919 0.14919 0.00000 14 8PZ 0.38774 0.19387 0.19387 0.00000 15 9PX 0.01104 0.01104 0.00000 0.01104 16 9PY 0.01023 0.00511 0.00511 0.00000 17 9PZ 0.01741 0.00870 0.00870 0.00000 18 10D 0 0.00053 0.00027 0.00027 0.00000 19 10D+1 0.00022 0.00022 0.00000 0.00022 20 10D-1 0.00395 0.00197 0.00197 0.00000 21 10D+2 0.00079 0.00040 0.00040 0.00000 22 10D-2 0.00000 0.00000 0.00000 0.00000 23 11D 0 0.00256 0.00128 0.00128 0.00000 24 11D+1 0.00089 0.00089 0.00000 0.00089 25 11D-1 0.01810 0.00905 0.00905 0.00000 26 11D+2 0.00322 0.00161 0.00161 0.00000 27 11D-2 0.00000 0.00000 0.00000 0.00000 28 12D 0 0.00092 0.00046 0.00046 0.00000 29 12D+1 0.00049 0.00049 0.00000 0.00049 30 12D-1 0.00714 0.00357 0.00357 0.00000 31 12D+2 -0.00044 -0.00022 -0.00022 0.00000 32 12D-2 0.00000 0.00000 0.00000 0.00000 33 13F 0 0.00007 0.00004 0.00004 0.00000 34 13F+1 0.00000 0.00000 0.00000 0.00000 35 13F-1 -0.00004 -0.00002 -0.00002 0.00000 36 13F+2 0.00044 0.00022 0.00022 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 38 13F+3 -0.00001 -0.00001 0.00000 -0.00001 39 13F-3 0.00009 0.00004 0.00004 0.00000 40 14F 0 0.00004 0.00002 0.00002 0.00000 41 14F+1 -0.00001 -0.00001 0.00000 -0.00001 42 14F-1 0.00081 0.00040 0.00040 0.00000 43 14F+2 0.00020 0.00010 0.00010 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 45 14F+3 -0.00005 -0.00005 0.00000 -0.00005 46 14F-3 0.00011 0.00005 0.00005 0.00000 47 2 H 1S 0.25752 0.12876 0.12876 0.00000 48 2S 0.41978 0.20989 0.20989 0.00000 49 3S 0.00931 0.00465 0.00465 0.00000 50 4S -0.00254 -0.00127 -0.00127 0.00000 51 5PX 0.00165 0.00165 0.00000 0.00165 52 5PY 0.00674 0.00337 0.00337 0.00000 53 5PZ 0.00546 0.00273 0.00273 0.00000 54 6PX 0.01236 0.01236 0.00000 0.01236 55 6PY 0.00749 0.00374 0.00374 0.00000 56 6PZ 0.01420 0.00710 0.00710 0.00000 57 7PX 0.00503 0.00503 0.00000 0.00503 58 7PY 0.00178 0.00089 0.00089 0.00000 59 7PZ 0.00607 0.00303 0.00303 0.00000 60 8D 0 0.00096 0.00048 0.00048 0.00000 61 8D+1 0.00041 0.00041 0.00000 0.00041 62 8D-1 0.00143 0.00071 0.00071 0.00000 63 8D+2 0.00065 0.00033 0.00033 0.00000 64 8D-2 0.00066 0.00066 0.00000 0.00066 65 9D 0 0.00317 0.00159 0.00159 0.00000 66 9D+1 0.00165 0.00165 0.00000 0.00165 67 9D-1 0.00148 0.00074 0.00074 0.00000 68 9D+2 0.00001 0.00001 0.00001 0.00000 69 9D-2 0.00215 0.00215 0.00000 0.00215 70 3 H 1S 0.25752 0.12876 0.12876 0.00000 71 2S 0.41978 0.20989 0.20989 0.00000 72 3S 0.00931 0.00465 0.00465 0.00000 73 4S -0.00254 -0.00127 -0.00127 0.00000 74 5PX 0.00165 0.00165 0.00000 0.00165 75 5PY 0.00674 0.00337 0.00337 0.00000 76 5PZ 0.00546 0.00273 0.00273 0.00000 77 6PX 0.01236 0.01236 0.00000 0.01236 78 6PY 0.00749 0.00374 0.00374 0.00000 79 6PZ 0.01420 0.00710 0.00710 0.00000 80 7PX 0.00503 0.00503 0.00000 0.00503 81 7PY 0.00178 0.00089 0.00089 0.00000 82 7PZ 0.00607 0.00303 0.00303 0.00000 83 8D 0 0.00096 0.00048 0.00048 0.00000 84 8D+1 0.00041 0.00041 0.00000 0.00041 85 8D-1 0.00143 0.00071 0.00071 0.00000 86 8D+2 0.00065 0.00033 0.00033 0.00000 87 8D-2 0.00066 0.00066 0.00000 0.00066 88 9D 0 0.00317 0.00159 0.00159 0.00000 89 9D+1 0.00165 0.00165 0.00000 0.00165 90 9D-1 0.00148 0.00074 0.00074 0.00000 91 9D+2 0.00001 0.00001 0.00001 0.00000 92 9D-2 0.00215 0.00215 0.00000 0.00215 Condensed to atoms (all electrons): 1 2 3 1 N 6.918293 0.283444 0.283444 2 H 0.283444 0.456742 0.017225 3 H 0.283444 0.017225 0.456742 Atomic-Atomic Spin Densities. 1 2 3 1 N 0.908730 0.021718 0.021718 2 H 0.021718 0.001618 0.000581 3 H 0.021718 0.000581 0.001618 Mulliken charges and spin densities: 1 2 1 N -0.485180 0.952167 2 H 0.242590 0.023917 3 H 0.242590 0.023917 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 N 0.000000 1.000000 Electronic spatial extent (au): = 22.0059 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8949 Tot= 1.8949 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1753 YY= -5.5246 ZZ= -7.5826 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4144 YY= 1.2362 ZZ= -0.8218 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.7999 XYY= 0.0000 XXY= 0.0000 XXZ= -0.4077 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.4188 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6.6917 YYYY= -9.3388 ZZZZ= -11.2000 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.9659 XXZZ= -3.0123 YYZZ= -3.0453 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.514065668132D+00 E-N=-1.455649903560D+02 KE= 5.548489405549D+01 Symmetry A1 KE= 5.113869171234D+01 Symmetry A2 KE=-3.217976848912D-20 Symmetry B1 KE= 1.711223226133D+00 Symmetry B2 KE= 2.634979117019D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -15.597552 22.128812 2 (A1)--O -1.154577 1.839579 3 (B2)--O -0.642617 1.317490 4 (A1)--O -0.507979 1.600954 5 (B1)--O -0.504556 1.711223 6 (A1)--V 0.028554 0.076636 7 (B2)--V 0.047421 0.067476 8 (A1)--V 0.122382 0.204393 9 (B1)--V 0.122564 0.185558 10 (A1)--V 0.155309 0.341684 11 (B2)--V 0.165412 0.210801 12 (B2)--V 0.216174 0.404613 13 (A1)--V 0.231906 0.288182 14 (A2)--V 0.253722 0.282456 15 (A1)--V 0.281487 0.442591 16 (B1)--V 0.281660 0.384265 17 (B2)--V 0.361660 0.386692 18 (A1)--V 0.417280 0.874552 19 (B2)--V 0.448283 0.883784 20 (B2)--V 0.483602 0.654752 21 (A1)--V 0.501760 0.596342 22 (B1)--V 0.537920 0.616863 23 (A2)--V 0.571556 0.644495 24 (A1)--V 0.577121 0.679042 25 (A1)--V 0.742159 1.118741 26 (B1)--V 0.768902 1.316957 27 (B2)--V 0.798167 1.243456 28 (A1)--V 0.804585 1.583166 29 (B1)--V 0.852749 0.959181 30 (A1)--V 0.891694 0.983206 31 (A2)--V 0.906113 0.986521 32 (B2)--V 0.907271 1.098612 33 (B2)--V 1.001676 1.333969 34 (B1)--V 1.003116 1.200408 35 (A1)--V 1.008691 1.597554 36 (B2)--V 1.068048 1.226533 37 (B2)--V 1.100535 1.342962 38 (A2)--V 1.133305 1.177902 39 (A1)--V 1.142401 1.269739 40 (A1)--V 1.295827 1.631244 41 (A2)--V 1.302778 1.589726 42 (B1)--V 1.372842 1.763313 43 (A1)--V 1.404937 1.882612 44 (A1)--V 1.660279 1.854090 45 (B1)--V 1.667882 1.822339 46 (B2)--V 1.712151 1.900212 47 (A2)--V 1.743701 1.862498 48 (B2)--V 1.761448 2.031181 49 (A1)--V 1.842360 1.990056 50 (B1)--V 1.895244 1.997578 51 (B2)--V 2.007592 2.790335 52 (A1)--V 2.019896 2.788058 53 (B1)--V 2.103171 2.653592 54 (B2)--V 2.121090 2.374566 55 (A1)--V 2.222331 3.444467 56 (B2)--V 2.333798 2.843014 57 (A2)--V 2.350399 2.705471 58 (A1)--V 2.445178 3.363506 59 (A1)--V 3.283549 4.505250 60 (B2)--V 3.321948 4.383979 61 (B1)--V 3.560052 6.985865 62 (A2)--V 3.927804 4.383613 63 (A1)--V 3.968150 5.766046 64 (B1)--V 3.995386 4.435449 65 (A1)--V 4.000814 5.691603 66 (B2)--V 4.070116 4.571862 67 (A2)--V 4.142665 4.647656 68 (B1)--V 4.175288 4.723739 69 (B2)--V 4.228980 5.057615 70 (A1)--V 4.303120 4.892195 71 (B2)--V 4.405300 6.782484 72 (A1)--V 4.521761 5.526179 73 (B2)--V 4.643082 5.293440 74 (A2)--V 4.678397 5.084538 75 (B1)--V 4.800466 5.617663 76 (A1)--V 4.875279 6.057848 77 (B2)--V 4.960577 5.498515 78 (A1)--V 5.044652 6.423693 79 (B2)--V 5.123011 6.445427 80 (B1)--V 5.224018 6.499078 81 (B1)--V 5.255730 6.355059 82 (A2)--V 5.376399 6.938724 83 (A1)--V 5.469843 7.311049 84 (B1)--V 5.871340 6.803480 85 (A1)--V 5.917694 7.138045 86 (B2)--V 5.955048 7.264272 87 (A2)--V 6.052804 6.954510 88 (A1)--V 6.068626 8.645811 89 (B2)--V 6.472310 7.839344 90 (A1)--V 6.493330 7.680488 91 (B2)--V 7.559583 9.272145 92 (A1)--V 14.530113 35.406600 Total kinetic energy from orbitals= 5.719611728163D+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 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 2.176971 -1.087022 -1.089949 2 Atom -0.010308 0.028426 -0.018118 3 Atom -0.010308 0.028426 -0.018118 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 -0.092941 3 Atom 0.000000 0.000000 0.092941 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -1.0899 -42.037 -15.000 -14.022 0.0000 0.0000 1.0000 1 N(14) Bbb -1.0870 -41.924 -14.960 -13.984 0.0000 1.0000 0.0000 Bcc 2.1770 83.961 29.959 28.006 1.0000 0.0000 0.0000 Baa -0.0907 -48.370 -17.260 -16.135 0.0000 0.6153 0.7883 2 H(1) Bbb -0.0103 -5.500 -1.963 -1.835 1.0000 0.0000 0.0000 Bcc 0.1010 53.870 19.222 17.969 0.0000 0.7883 -0.6153 Baa -0.0907 -48.370 -17.260 -16.135 0.0000 -0.6153 0.7883 3 H(1) Bbb -0.0103 -5.500 -1.963 -1.835 1.0000 0.0000 0.0000 Bcc 0.1010 53.870 19.222 17.969 0.0000 0.7883 0.6153 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Apr 5 08:32:48 2019, MaxMem= 13421772800 cpu: 8.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\H2N1(2)\LOOS\05-Apr-2 019\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,2\N\H,1,1.0312 8471\H,1,1.03128471,2,101.91770685\\Version=ES64L-G09RevD.01\State=2-B 1\HF=-55.5825637\MP2=-55.7769956\MP3=-55.7919821\PUHF=-55.5825637\PMP2 -0=-55.7769956\MP4SDQ=-55.7931817\CCSD=-55.7934472\CCSD(T)=-55.799794\ RMSD=4.185e-09\PG=C02V [C2(N1),SGV(H2)]\\@ LIFE IS A CONTINUAL STRUGGLE AGAINST THE TENDENCY TO PRODUCE ENTROPY. Job cpu time: 0 days 1 hours 32 minutes 43.8 seconds. File lengths (MBytes): RWF= 96 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 5 08:32:48 2019.