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/41496/Gau-39992.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39993. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 26-Mar-2019 ****************************************** ------------------------------------- #p ROCCSD(T) cc-pVDZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Tue Mar 26 00:01:53 2019, MaxMem= 0 cpu: 0.0 (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 Tue Mar 26 00:01:53 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 1 0 0.000000 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 Tue Mar 26 00:01:54 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 2 primitive shells out of 32 were deleted. AO basis set (Overlap normalization): Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.272785701268 0.9046000000D+04 0.7017087426D-03 0.1357000000D+04 0.5402998803D-02 0.3093000000D+03 0.2747295103D-01 0.8773000000D+02 0.1035145797D+00 0.2856000000D+02 0.2795865786D+00 0.1021000000D+02 0.4513172405D+00 0.3838000000D+01 0.2806268749D+00 Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.272785701268 0.9046000000D+04 0.7774467966D-05 0.3093000000D+03 0.3007420716D-03 0.8773000000D+02 -0.2800165487D-02 0.2856000000D+02 -0.9897085049D-02 0.1021000000D+02 -0.1143311135D+00 0.3838000000D+01 -0.1181623826D+00 0.7466000000D+00 0.1097868854D+01 Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.272785701268 0.2248000000D+00 0.1000000000D+01 Atom N1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.272785701268 0.1355000000D+02 0.5890567677D-01 0.2917000000D+01 0.3204611067D+00 0.7973000000D+00 0.7530420618D+00 Atom N1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.272785701268 0.2185000000D+00 0.1000000000D+01 Atom N1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.272785701268 0.8170000000D+00 0.1000000000D+01 Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 1.513656383558 -0.954749954440 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 1.513656383558 -0.954749954440 0.1220000000D+00 0.1000000000D+01 Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 1.513656383558 -0.954749954440 0.7270000000D+00 0.1000000000D+01 Atom H3 Shell 10 S 3 bf 20 - 20 0.000000000000 -1.513656383558 -0.954749954440 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H3 Shell 11 S 1 bf 21 - 21 0.000000000000 -1.513656383558 -0.954749954440 0.1220000000D+00 0.1000000000D+01 Atom H3 Shell 12 P 1 bf 22 - 24 0.000000000000 -1.513656383558 -0.954749954440 0.7270000000D+00 0.1000000000D+01 There are 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 11 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 24 basis functions, 47 primitive gaussians, 25 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 Tue Mar 26 00:01:54 2019, MaxMem= 33554432 cpu: 0.1 (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= 24 RedAO= T EigKep= 5.74D-02 NBF= 11 2 4 7 NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 4 7 Leave Link 302 at Tue Mar 26 00:01:54 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 26 00:01:54 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -55.5614375132800 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) The electronic state of the initial guess is 2-B1. Leave Link 401 at Tue Mar 26 00:01:54 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=899017. IVT= 20839 IEndB= 20839 NGot= 33554432 MDV= 33507476 LenX= 33507476 LenY= 33506410 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= 300 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -55.5308745988067 DIIS: error= 4.24D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -55.5308745988067 IErMin= 1 ErrMin= 4.24D-02 ErrMax= 4.24D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-02 BMatP= 4.54D-02 IDIUse=3 WtCom= 5.76D-01 WtEn= 4.24D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.262 Goal= None Shift= 0.000 GapD= 0.262 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=7.37D-03 MaxDP=7.83D-02 OVMax= 8.32D-02 Cycle 2 Pass 1 IDiag 1: E= -55.5473602330056 Delta-E= -0.016485634199 Rises=F Damp=T DIIS: error= 1.58D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -55.5473602330056 IErMin= 2 ErrMin= 1.58D-02 ErrMax= 1.58D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.57D-03 BMatP= 4.54D-02 IDIUse=3 WtCom= 8.42D-01 WtEn= 1.58D-01 Coeff-Com: -0.411D+00 0.141D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.346D+00 0.135D+01 Gap= 0.293 Goal= None Shift= 0.000 RMSDP=2.07D-03 MaxDP=2.35D-02 DE=-1.65D-02 OVMax= 4.72D-02 Cycle 3 Pass 1 IDiag 1: E= -55.5624460966781 Delta-E= -0.015085863673 Rises=F Damp=F DIIS: error= 2.56D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -55.5624460966781 IErMin= 3 ErrMin= 2.56D-03 ErrMax= 2.56D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-04 BMatP= 7.57D-03 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.56D-02 Coeff-Com: -0.624D-01 0.572D-01 0.101D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.608D-01 0.558D-01 0.101D+01 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=4.20D-04 MaxDP=3.71D-03 DE=-1.51D-02 OVMax= 4.62D-03 Cycle 4 Pass 1 IDiag 1: E= -55.5625951747514 Delta-E= -0.000149078073 Rises=F Damp=F DIIS: error= 4.43D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -55.5625951747514 IErMin= 4 ErrMin= 4.43D-04 ErrMax= 4.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-06 BMatP= 1.29D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.43D-03 Coeff-Com: 0.225D-01-0.282D-01-0.289D+00 0.130D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.224D-01-0.280D-01-0.288D+00 0.129D+01 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=1.45D-04 MaxDP=1.28D-03 DE=-1.49D-04 OVMax= 1.87D-03 Cycle 5 Pass 1 IDiag 1: E= -55.5626033454398 Delta-E= -0.000008170688 Rises=F Damp=F DIIS: error= 7.87D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -55.5626033454398 IErMin= 5 ErrMin= 7.87D-05 ErrMax= 7.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 3.96D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-02-0.393D-02-0.174D-01-0.359D-01 0.105D+01 Coeff: 0.259D-02-0.393D-02-0.174D-01-0.359D-01 0.105D+01 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=3.22D-05 MaxDP=2.15D-04 DE=-8.17D-06 OVMax= 4.03D-04 Cycle 6 Pass 1 IDiag 1: E= -55.5626036297131 Delta-E= -0.000000284273 Rises=F Damp=F DIIS: error= 3.34D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -55.5626036297131 IErMin= 6 ErrMin= 3.34D-05 ErrMax= 3.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 1.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.351D-04-0.419D-03 0.586D-02 0.232D-02-0.343D+00 0.134D+01 Coeff: -0.351D-04-0.419D-03 0.586D-02 0.232D-02-0.343D+00 0.134D+01 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=1.05D-04 DE=-2.84D-07 OVMax= 1.42D-04 Cycle 7 Pass 1 IDiag 1: E= -55.5626036589135 Delta-E= -0.000000029200 Rises=F Damp=F DIIS: error= 6.34D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -55.5626036589135 IErMin= 7 ErrMin= 6.34D-06 ErrMax= 6.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-10 BMatP= 1.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-03-0.121D-03-0.219D-02 0.688D-02 0.421D-01-0.382D+00 Coeff-Com: 0.134D+01 Coeff: 0.124D-03-0.121D-03-0.219D-02 0.688D-02 0.421D-01-0.382D+00 Coeff: 0.134D+01 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=2.51D-06 MaxDP=2.02D-05 DE=-2.92D-08 OVMax= 3.21D-05 Cycle 8 Pass 1 IDiag 1: E= -55.5626036604016 Delta-E= -0.000000001488 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -55.5626036604016 IErMin= 8 ErrMin= 1.13D-06 ErrMax= 1.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-11 BMatP= 5.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.529D-04 0.685D-04 0.718D-03-0.268D-02-0.224D-02 0.871D-01 Coeff-Com: -0.504D+00 0.142D+01 Coeff: -0.529D-04 0.685D-04 0.718D-03-0.268D-02-0.224D-02 0.871D-01 Coeff: -0.504D+00 0.142D+01 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=3.54D-07 MaxDP=3.68D-06 DE=-1.49D-09 OVMax= 4.61D-06 Cycle 9 Pass 1 IDiag 1: E= -55.5626036604425 Delta-E= -0.000000000041 Rises=F Damp=F DIIS: error= 3.17D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -55.5626036604425 IErMin= 9 ErrMin= 3.17D-07 ErrMax= 3.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-13 BMatP= 1.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-05 0.223D-06-0.827D-04 0.241D-03-0.953D-03-0.741D-02 Coeff-Com: 0.938D-01-0.351D+00 0.127D+01 Coeff: 0.220D-05 0.223D-06-0.827D-04 0.241D-03-0.953D-03-0.741D-02 Coeff: 0.938D-01-0.351D+00 0.127D+01 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=4.10D-08 MaxDP=9.23D-07 DE=-4.09D-11 OVMax= 7.38D-07 Cycle 10 Pass 1 IDiag 1: E= -55.5626036604431 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.62D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -55.5626036604431 IErMin=10 ErrMin= 1.62D-08 ErrMax= 1.62D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-15 BMatP= 5.32D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-05 0.173D-05 0.247D-04-0.739D-04 0.364D-04 0.195D-02 Coeff-Com: -0.181D-01 0.584D-01-0.200D+00 0.116D+01 Coeff: -0.152D-05 0.173D-05 0.247D-04-0.739D-04 0.364D-04 0.195D-02 Coeff: -0.181D-01 0.584D-01-0.200D+00 0.116D+01 Gap= 0.291 Goal= None Shift= 0.000 RMSDP=6.41D-09 MaxDP=6.93D-08 DE=-6.61D-13 OVMax= 5.71D-08 SCF Done: E(ROHF) = -55.5626036604 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0014 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 5.548425616819D+01 PE=-1.456106429161D+02 EE= 2.704971741933D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Tue Mar 26 00:01:54 2019, MaxMem= 33554432 cpu: 0.1 (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= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+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 9.68D-05 Largest core mixing into a valence orbital is 2.58D-05 Largest valence mixing into a core orbital is 1.22D-04 Largest core mixing into a valence orbital is 4.36D-05 Range of M.O.s used for correlation: 2 24 NBasis= 24 NAE= 5 NBE= 4 NFC= 1 NFV= 0 NROrb= 23 NOA= 4 NOB= 3 NVA= 19 NVB= 20 Singles contribution to E2= -0.2744422939D-02 Leave Link 801 at Tue Mar 26 00:01:55 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 4 LenV= 33378415 LASXX= 5298 LTotXX= 5298 LenRXX= 11694 LTotAB= 6396 MaxLAS= 23184 LenRXY= 0 NonZer= 16992 LenScr= 720896 LnRSAI= 23184 LnScr1= 720896 LExtra= 0 Total= 1476670 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 4. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 3 LenV= 33378415 LASXX= 4256 LTotXX= 4256 LenRXX= 7792 LTotAB= 3536 MaxLAS= 17388 LenRXY= 0 NonZer= 12048 LenScr= 720896 LnRSAI= 17388 LnScr1= 720896 LExtra= 0 Total= 1466972 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 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 = 0.6485968474D-02 E2= -0.2215516653D-01 alpha-beta T2 = 0.3356282778D-01 E2= -0.1134365126D+00 beta-beta T2 = 0.2950483835D-02 E2= -0.9887701745D-02 ANorm= 0.1021874658D+01 E2 = -0.1482238038D+00 EUMP2 = -0.55710827464230D+02 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.55562603660D+02 E(PMP2)= -0.55710827464D+02 Leave Link 804 at Tue Mar 26 00:01:55 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 1 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=867704. 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= 300 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)= 0.18756525D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.5837942D-02 conv= 1.00D-05. RLE energy= -0.1460915236 E3= -0.16590842D-01 EROMP3= -0.55727418307D+02 E4(SDQ)= -0.20735645D-02 ROMP4(SDQ)= -0.55729491871D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.14605911 E(Corr)= -55.708662766 NORM(A)= 0.10211783D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.3549003D-01 conv= 1.00D-05. RLE energy= -0.1480264537 DE(Corr)= -0.16237976 E(CORR)= -55.724983425 Delta=-1.63D-02 NORM(A)= 0.10217615D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.2446804D-01 conv= 1.00D-05. RLE energy= -0.1581000318 DE(Corr)= -0.16279605 E(CORR)= -55.725399715 Delta=-4.16D-04 NORM(A)= 0.10253374D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 6.2466213D-02 conv= 1.00D-05. RLE energy= -0.1699307696 DE(Corr)= -0.16518643 E(CORR)= -55.727790089 Delta=-2.39D-03 NORM(A)= 0.10306855D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.5643794D-02 conv= 1.00D-05. RLE energy= -0.1663267301 DE(Corr)= -0.16812096 E(CORR)= -55.730724620 Delta=-2.93D-03 NORM(A)= 0.10290401D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 8.2366842D-03 conv= 1.00D-05. RLE energy= -0.1675901613 DE(Corr)= -0.16727074 E(CORR)= -55.729874401 Delta= 8.50D-04 NORM(A)= 0.10296545D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 4.9558962D-04 conv= 1.00D-05. RLE energy= -0.1675785060 DE(Corr)= -0.16758296 E(CORR)= -55.730186617 Delta=-3.12D-04 NORM(A)= 0.10296463D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.7002643D-04 conv= 1.00D-05. RLE energy= -0.1675786672 DE(Corr)= -0.16757805 E(CORR)= -55.730181713 Delta= 4.90D-06 NORM(A)= 0.10296465D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 7.6202475D-05 conv= 1.00D-05. RLE energy= -0.1675787548 DE(Corr)= -0.16757872 E(CORR)= -55.730182379 Delta=-6.66D-07 NORM(A)= 0.10296465D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 3.1324691D-05 conv= 1.00D-05. RLE energy= -0.1675787952 DE(Corr)= -0.16757867 E(CORR)= -55.730182326 Delta= 5.33D-08 NORM(A)= 0.10296466D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 1.0890541D-05 conv= 1.00D-05. RLE energy= -0.1675786730 DE(Corr)= -0.16757878 E(CORR)= -55.730182442 Delta=-1.16D-07 NORM(A)= 0.10296465D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 34 NAB= 12 NAA= 6 NBB= 3. Norm of the A-vectors is 2.4115080D-06 conv= 1.00D-05. RLE energy= -0.1675787103 DE(Corr)= -0.16757871 E(CORR)= -55.730182366 Delta= 7.57D-08 NORM(A)= 0.10296466D+01 CI/CC converged in 12 iterations to DelEn= 7.57D-08 Conv= 1.00D-07 ErrA1= 2.41D-06 Conv= 1.00D-05 Largest amplitude= 4.24D-02 Time for triples= 2.83 seconds. T4(CCSD)= -0.27193424D-02 T5(CCSD)= 0.31994773D-04 CCSD(T)= -0.55732869714D+02 Discarding MO integrals. Leave Link 913 at Tue Mar 26 00:02:08 2019, MaxMem= 33554432 cpu: 5.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) The electronic state is 2-B1. Alpha occ. eigenvalues -- -15.59058 -1.14571 -0.63154 -0.49783 -0.49540 Alpha virt. eigenvalues -- 0.18207 0.25644 0.71206 0.81503 0.92012 Alpha virt. eigenvalues -- 0.96654 1.06116 1.28576 1.38479 1.43923 Alpha virt. eigenvalues -- 1.52790 1.85386 2.20157 2.24211 2.44708 Alpha virt. eigenvalues -- 2.46951 2.74416 2.99435 3.30036 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -15.59058 -1.14571 -0.63154 -0.49783 -0.49540 1 1 N 1S 0.99735 -0.19531 0.00000 -0.08420 0.00000 2 2S 0.01547 0.41754 0.00000 0.18515 0.00000 3 3S -0.00335 0.34587 0.00000 0.39238 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.63585 5 4PY 0.00000 0.00000 0.45444 0.00000 0.00000 6 4PZ -0.00241 -0.10179 0.00000 0.50929 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.49108 8 5PY 0.00000 0.00000 0.21822 0.00000 0.00000 9 5PZ 0.00060 -0.00562 0.00000 0.37464 0.00000 10 6D 0 0.00025 0.00350 0.00000 -0.02355 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.02579 12 6D-1 0.00000 0.00000 -0.03520 0.00000 0.00000 13 6D+2 -0.00060 -0.00339 0.00000 0.00689 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 H 1S -0.00059 0.22066 0.32531 -0.18481 0.00000 16 2S 0.00063 0.02240 0.11971 -0.06421 0.00000 17 3PX 0.00000 0.00000 0.00000 0.00000 0.02220 18 3PY 0.00078 -0.03278 -0.01412 0.02014 0.00000 19 3PZ -0.00063 0.01854 0.02386 0.00879 0.00000 20 3 H 1S -0.00059 0.22066 -0.32531 -0.18481 0.00000 21 2S 0.00063 0.02240 -0.11971 -0.06421 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.02220 23 3PY -0.00078 0.03278 -0.01412 -0.02014 0.00000 24 3PZ -0.00063 0.01854 -0.02386 0.00879 0.00000 6 7 8 9 10 (A1)--V (B2)--V (B2)--V (A1)--V (B1)--V Eigenvalues -- 0.18207 0.25644 0.71206 0.81503 0.92012 1 1 N 1S -0.09163 0.00000 0.00000 0.05490 0.00000 2 2S 0.07278 0.00000 0.00000 -0.27619 0.00000 3 3S 1.27501 0.00000 0.00000 0.30784 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 -0.97960 5 4PY 0.00000 -0.30875 -0.14444 0.00000 0.00000 6 4PZ -0.19960 0.00000 0.00000 0.32535 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 1.08292 8 5PY 0.00000 -0.85933 -0.63064 0.00000 0.00000 9 5PZ -0.48340 0.00000 0.00000 0.04514 0.00000 10 6D 0 0.01205 0.00000 0.00000 0.01316 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00440 12 6D-1 0.00000 0.03499 -0.14959 0.00000 0.00000 13 6D+2 -0.01398 0.00000 0.00000 -0.17468 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 H 1S -0.04540 0.02776 0.89194 0.79981 0.00000 16 2S -0.99861 1.52056 -0.55869 -0.54946 0.00000 17 3PX 0.00000 0.00000 0.00000 0.00000 -0.03867 18 3PY 0.02064 -0.02299 0.04495 0.25265 0.00000 19 3PZ -0.01494 0.01769 -0.10773 -0.05138 0.00000 20 3 H 1S -0.04540 -0.02776 -0.89194 0.79981 0.00000 21 2S -0.99861 -1.52056 0.55869 -0.54946 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 -0.03867 23 3PY -0.02064 -0.02299 0.04495 -0.25265 0.00000 24 3PZ -0.01494 -0.01769 0.10773 -0.05138 0.00000 11 12 13 14 15 (A1)--V (B2)--V (A1)--V (A2)--V (A1)--V Eigenvalues -- 0.96654 1.06116 1.28576 1.38479 1.43923 1 1 N 1S 0.05010 0.00000 0.01296 0.00000 -0.01975 2 2S -0.22526 0.00000 -1.22782 0.00000 -1.16425 3 3S -0.54134 0.00000 2.10758 0.00000 2.32131 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 -0.84688 0.00000 0.00000 0.00000 6 4PZ -0.83782 0.00000 0.00875 0.00000 -0.08898 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 1.75384 0.00000 0.00000 0.00000 9 5PZ 1.36894 0.00000 -0.18359 0.00000 -0.94193 10 6D 0 -0.00452 0.00000 0.15407 0.00000 -0.28302 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 -0.12930 0.00000 0.00000 0.00000 13 6D+2 -0.00835 0.00000 0.05786 0.00000 0.07306 14 6D-2 0.00000 0.00000 0.00000 0.30478 0.00000 15 2 H 1S 0.41822 -0.12415 -0.13872 0.00000 -0.59063 16 2S 0.19294 -1.03442 -0.51110 0.00000 -0.42497 17 3PX 0.00000 0.00000 0.00000 0.59818 0.00000 18 3PY -0.09963 0.21990 -0.10844 0.00000 0.37314 19 3PZ 0.10191 -0.20261 -0.42871 0.00000 0.25163 20 3 H 1S 0.41822 0.12415 -0.13872 0.00000 -0.59063 21 2S 0.19294 1.03442 -0.51110 0.00000 -0.42497 22 3PX 0.00000 0.00000 0.00000 -0.59818 0.00000 23 3PY 0.09963 0.21990 0.10844 0.00000 -0.37314 24 3PZ 0.10191 0.20261 -0.42871 0.00000 0.25163 16 17 18 19 20 (B1)--V (B2)--V (A1)--V (B2)--V (B1)--V Eigenvalues -- 1.52790 1.85386 2.20157 2.24211 2.44708 1 1 N 1S 0.00000 0.00000 -0.00746 0.00000 0.00000 2 2S 0.00000 0.00000 0.84452 0.00000 0.00000 3 3S 0.00000 0.00000 -0.36480 0.00000 0.00000 4 4PX -0.10648 0.00000 0.00000 0.00000 -0.03652 5 4PY 0.00000 -0.05491 0.00000 0.71526 0.00000 6 4PZ 0.00000 0.00000 -0.48493 0.00000 0.00000 7 5PX -0.38572 0.00000 0.00000 0.00000 -0.36893 8 5PY 0.00000 -0.63735 0.00000 -0.11677 0.00000 9 5PZ 0.00000 0.00000 0.29277 0.00000 0.00000 10 6D 0 0.00000 0.00000 -0.16862 0.00000 0.00000 11 6D+1 -0.37913 0.00000 0.00000 0.00000 1.01330 12 6D-1 0.00000 -0.05480 0.00000 0.35314 0.00000 13 6D+2 0.00000 0.00000 0.59010 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 H 1S 0.00000 0.23348 0.13116 0.01582 0.00000 16 2S 0.00000 0.10159 -0.06404 -0.30421 0.00000 17 3PX 0.62518 0.00000 0.00000 0.00000 0.58463 18 3PY 0.00000 0.49398 0.44882 0.59694 0.00000 19 3PZ 0.00000 0.63739 -0.37108 -0.45703 0.00000 20 3 H 1S 0.00000 -0.23348 0.13116 -0.01582 0.00000 21 2S 0.00000 -0.10159 -0.06404 0.30421 0.00000 22 3PX 0.62518 0.00000 0.00000 0.00000 0.58463 23 3PY 0.00000 0.49398 -0.44882 0.59694 0.00000 24 3PZ 0.00000 -0.63739 -0.37108 0.45703 0.00000 21 22 23 24 (A2)--V (A1)--V (A1)--V (B2)--V Eigenvalues -- 2.46951 2.74416 2.99435 3.30036 1 1 N 1S 0.00000 -0.01951 -0.07953 0.00000 2 2S 0.00000 -0.13681 0.28316 0.00000 3 3S 0.00000 0.62226 2.18499 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 -0.78677 6 4PZ 0.00000 -0.08028 -0.69917 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 -1.19203 9 5PZ 0.00000 -0.59956 -0.90744 0.00000 10 6D 0 0.00000 1.10014 0.16376 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 1.49968 13 6D+2 0.00000 0.28263 -1.07468 0.00000 14 6D-2 1.06405 0.00000 0.00000 0.00000 15 2 H 1S 0.00000 -0.30498 -1.26504 1.25527 16 2S 0.00000 -0.10521 -0.37866 0.41588 17 3PX -0.52673 0.00000 0.00000 0.00000 18 3PY 0.00000 0.47709 0.77692 -0.74960 19 3PZ 0.00000 0.43970 -0.65604 0.64192 20 3 H 1S 0.00000 -0.30498 -1.26504 -1.25527 21 2S 0.00000 -0.10521 -0.37866 -0.41588 22 3PX 0.52673 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.47709 -0.77692 -0.74960 24 3PZ 0.00000 0.43970 -0.65604 -0.64192 Alpha Density Matrix: 1 2 3 4 5 1 1 N 1S 1.03994 2 2S -0.08171 0.20886 3 3S -0.10394 0.21701 0.27361 4 4PX 0.00000 0.00000 0.00000 0.40431 5 4PY 0.00000 0.00000 0.00000 0.00000 0.20652 6 4PZ -0.02541 0.05176 0.16464 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.31226 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.09917 9 5PZ -0.02985 0.06703 0.14506 0.00000 0.00000 10 6D 0 0.00155 -0.00289 -0.00803 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 -0.01640 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01600 13 6D+2 -0.00052 -0.00015 0.00153 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 H 1S -0.02812 0.05791 0.00381 0.00000 0.14783 16 2S 0.00166 -0.00252 -0.01745 0.00000 0.05440 17 3PX 0.00000 0.00000 0.00000 0.01411 0.00000 18 3PY 0.00548 -0.00995 -0.00344 0.00000 -0.00642 19 3PZ -0.00499 0.00936 0.00986 0.00000 0.01084 20 3 H 1S -0.02812 0.05791 0.00381 0.00000 -0.14783 21 2S 0.00166 -0.00252 -0.01745 0.00000 -0.05440 22 3PX 0.00000 0.00000 0.00000 0.01411 0.00000 23 3PY -0.00548 0.00995 0.00344 0.00000 -0.00642 24 3PZ -0.00499 0.00936 0.00986 0.00000 -0.01084 6 7 8 9 10 6 4PZ 0.26975 7 5PX 0.00000 0.24116 8 5PY 0.00000 0.00000 0.04762 9 5PZ 0.19138 0.00000 0.00000 0.14039 10 6D 0 -0.01235 0.00000 0.00000 -0.00884 0.00057 11 6D+1 0.00000 -0.01266 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 -0.00768 0.00000 0.00000 13 6D+2 0.00385 0.00000 0.00000 0.00260 -0.00017 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 H 1S -0.11658 0.00000 0.07099 -0.07048 0.00513 16 2S -0.03498 0.00000 0.02612 -0.02418 0.00159 17 3PX 0.00000 0.01090 0.00000 0.00000 0.00000 18 3PY 0.01359 0.00000 -0.00308 0.00773 -0.00059 19 3PZ 0.00259 0.00000 0.00521 0.00319 -0.00014 20 3 H 1S -0.11658 0.00000 -0.07099 -0.07048 0.00513 21 2S -0.03498 0.00000 -0.02612 -0.02418 0.00159 22 3PX 0.00000 0.01090 0.00000 0.00000 0.00000 23 3PY -0.01359 0.00000 -0.00308 -0.00773 0.00059 24 3PZ 0.00259 0.00000 -0.00521 0.00319 -0.00014 11 12 13 14 15 11 6D+1 0.00066 12 6D-1 0.00000 0.00124 13 6D+2 0.00000 0.00000 0.00006 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 H 1S 0.00000 -0.01145 -0.00202 0.00000 0.18867 16 2S 0.00000 -0.00421 -0.00052 0.00000 0.05575 17 3PX -0.00057 0.00000 0.00000 0.00000 0.00000 18 3PY 0.00000 0.00050 0.00025 0.00000 -0.01555 19 3PZ 0.00000 -0.00084 0.00000 0.00000 0.01023 20 3 H 1S 0.00000 0.01145 -0.00202 0.00000 -0.02298 21 2S 0.00000 0.00421 -0.00052 0.00000 -0.02213 22 3PX -0.00057 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00050 -0.00025 0.00000 0.00636 24 3PZ 0.00000 0.00084 0.00000 0.00000 -0.00530 16 17 18 19 20 16 2S 0.01896 17 3PX 0.00000 0.00049 18 3PY -0.00372 0.00000 0.00168 19 3PZ 0.00271 0.00000 -0.00077 0.00099 20 3 H 1S -0.02213 0.00000 -0.00636 -0.00530 0.18867 21 2S -0.00971 0.00000 -0.00034 -0.00301 0.05575 22 3PX 0.00000 0.00049 0.00000 0.00000 0.00000 23 3PY 0.00034 0.00000 -0.00128 0.00009 0.01555 24 3PZ -0.00301 0.00000 -0.00009 -0.00015 0.01023 21 22 23 24 21 2S 0.01896 22 3PX 0.00000 0.00049 23 3PY 0.00372 0.00000 0.00168 24 3PZ 0.00271 0.00000 0.00077 0.00099 Beta Density Matrix: 1 2 3 4 5 1 1 N 1S 1.03994 2 2S -0.08171 0.20886 3 3S -0.10394 0.21701 0.27361 4 4PX 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.20652 6 4PZ -0.02541 0.05176 0.16464 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.09917 9 5PZ -0.02985 0.06703 0.14506 0.00000 0.00000 10 6D 0 0.00155 -0.00289 -0.00803 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01600 13 6D+2 -0.00052 -0.00015 0.00153 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 H 1S -0.02812 0.05791 0.00381 0.00000 0.14783 16 2S 0.00166 -0.00252 -0.01745 0.00000 0.05440 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PY 0.00548 -0.00995 -0.00344 0.00000 -0.00642 19 3PZ -0.00499 0.00936 0.00986 0.00000 0.01084 20 3 H 1S -0.02812 0.05791 0.00381 0.00000 -0.14783 21 2S 0.00166 -0.00252 -0.01745 0.00000 -0.05440 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.00548 0.00995 0.00344 0.00000 -0.00642 24 3PZ -0.00499 0.00936 0.00986 0.00000 -0.01084 6 7 8 9 10 6 4PZ 0.26975 7 5PX 0.00000 0.00000 8 5PY 0.00000 0.00000 0.04762 9 5PZ 0.19138 0.00000 0.00000 0.14039 10 6D 0 -0.01235 0.00000 0.00000 -0.00884 0.00057 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 -0.00768 0.00000 0.00000 13 6D+2 0.00385 0.00000 0.00000 0.00260 -0.00017 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 H 1S -0.11658 0.00000 0.07099 -0.07048 0.00513 16 2S -0.03498 0.00000 0.02612 -0.02418 0.00159 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PY 0.01359 0.00000 -0.00308 0.00773 -0.00059 19 3PZ 0.00259 0.00000 0.00521 0.00319 -0.00014 20 3 H 1S -0.11658 0.00000 -0.07099 -0.07048 0.00513 21 2S -0.03498 0.00000 -0.02612 -0.02418 0.00159 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.01359 0.00000 -0.00308 -0.00773 0.00059 24 3PZ 0.00259 0.00000 -0.00521 0.00319 -0.00014 11 12 13 14 15 11 6D+1 0.00000 12 6D-1 0.00000 0.00124 13 6D+2 0.00000 0.00000 0.00006 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 H 1S 0.00000 -0.01145 -0.00202 0.00000 0.18867 16 2S 0.00000 -0.00421 -0.00052 0.00000 0.05575 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PY 0.00000 0.00050 0.00025 0.00000 -0.01555 19 3PZ 0.00000 -0.00084 0.00000 0.00000 0.01023 20 3 H 1S 0.00000 0.01145 -0.00202 0.00000 -0.02298 21 2S 0.00000 0.00421 -0.00052 0.00000 -0.02213 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00050 -0.00025 0.00000 0.00636 24 3PZ 0.00000 0.00084 0.00000 0.00000 -0.00530 16 17 18 19 20 16 2S 0.01896 17 3PX 0.00000 0.00000 18 3PY -0.00372 0.00000 0.00168 19 3PZ 0.00271 0.00000 -0.00077 0.00099 20 3 H 1S -0.02213 0.00000 -0.00636 -0.00530 0.18867 21 2S -0.00971 0.00000 -0.00034 -0.00301 0.05575 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00034 0.00000 -0.00128 0.00009 0.01555 24 3PZ -0.00301 0.00000 -0.00009 -0.00015 0.01023 21 22 23 24 21 2S 0.01896 22 3PX 0.00000 0.00000 23 3PY 0.00372 0.00000 0.00168 24 3PZ 0.00271 0.00000 0.00077 0.00099 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.07988 2 2S -0.03537 0.41772 3 3S -0.03778 0.34515 0.54721 4 4PX 0.00000 0.00000 0.00000 0.40431 5 4PY 0.00000 0.00000 0.00000 0.00000 0.41304 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.16305 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.10356 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 H 1S -0.00276 0.03572 0.00363 0.00000 0.07361 16 2S 0.00025 -0.00204 -0.02412 0.00000 0.01217 17 3PX 0.00000 0.00000 0.00000 0.00279 0.00000 18 3PY -0.00084 0.00658 0.00171 0.00000 0.00213 19 3PZ -0.00062 0.00502 0.00398 0.00000 0.00640 20 3 H 1S -0.00276 0.03572 0.00363 0.00000 0.07361 21 2S 0.00025 -0.00204 -0.02412 0.00000 0.01217 22 3PX 0.00000 0.00000 0.00000 0.00279 0.00000 23 3PY -0.00084 0.00658 0.00171 0.00000 0.00213 24 3PZ -0.00062 0.00502 0.00398 0.00000 0.00640 6 7 8 9 10 6 4PZ 0.53949 7 5PX 0.00000 0.24116 8 5PY 0.00000 0.00000 0.09524 9 5PZ 0.19986 0.00000 0.00000 0.28078 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00113 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 H 1S 0.04708 0.00000 0.06701 0.05395 0.00030 16 2S 0.00634 0.00000 0.01848 0.01387 0.00001 17 3PX 0.00000 0.00376 0.00000 0.00000 0.00000 18 3PY 0.00802 0.00000 -0.00049 0.00333 0.00026 19 3PZ -0.00022 0.00000 0.00224 0.00109 0.00007 20 3 H 1S 0.04708 0.00000 0.06701 0.05395 0.00030 21 2S 0.00634 0.00000 0.01848 0.01387 0.00001 22 3PX 0.00000 0.00376 0.00000 0.00000 0.00000 23 3PY 0.00802 0.00000 -0.00049 0.00333 0.00026 24 3PZ -0.00022 0.00000 0.00224 0.00109 0.00007 11 12 13 14 15 11 6D+1 0.00066 12 6D-1 0.00000 0.00248 13 6D+2 0.00000 0.00000 0.00012 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 H 1S 0.00000 0.00605 0.00066 0.00000 0.37734 16 2S 0.00000 0.00032 0.00002 0.00000 0.07636 17 3PX 0.00014 0.00000 0.00000 0.00000 0.00000 18 3PY 0.00000 0.00018 -0.00002 0.00000 0.00000 19 3PZ 0.00000 0.00008 0.00000 0.00000 0.00000 20 3 H 1S 0.00000 0.00605 0.00066 0.00000 -0.00441 21 2S 0.00000 0.00032 0.00002 0.00000 -0.01237 22 3PX 0.00014 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00018 -0.00002 0.00000 0.00162 24 3PZ 0.00000 0.00008 0.00000 0.00000 0.00000 16 17 18 19 20 16 2S 0.03791 17 3PX 0.00000 0.00049 18 3PY 0.00000 0.00000 0.00336 19 3PZ 0.00000 0.00000 0.00000 0.00198 20 3 H 1S -0.01237 0.00000 0.00162 0.00000 0.37734 21 2S -0.01110 0.00000 0.00011 0.00000 0.07636 22 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 23 3PY 0.00011 0.00000 0.00052 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 21 22 23 24 21 2S 0.03791 22 3PX 0.00000 0.00049 23 3PY 0.00000 0.00000 0.00336 24 3PZ 0.00000 0.00000 0.00000 0.00198 Gross orbital populations: Total Alpha Beta Spin 1 1 N 1S 1.99880 0.99940 0.99940 0.00000 2 2S 0.81809 0.40904 0.40904 0.00000 3 3S 0.82499 0.41249 0.41249 0.00000 4 4PX 0.57294 0.57294 0.00000 0.57294 5 4PY 0.70523 0.35261 0.35261 0.00000 6 4PZ 0.86181 0.43091 0.43091 0.00000 7 5PX 0.41172 0.41172 0.00000 0.41172 8 5PY 0.37328 0.18664 0.18664 0.00000 9 5PZ 0.62512 0.31256 0.31256 0.00000 10 6D 0 0.00242 0.00121 0.00121 0.00000 11 6D+1 0.00094 0.00094 0.00000 0.00094 12 6D-1 0.01575 0.00787 0.00787 0.00000 13 6D+2 0.00145 0.00072 0.00072 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 H 1S 0.72381 0.36190 0.36190 0.00000 16 2S 0.11622 0.05811 0.05811 0.00000 17 3PX 0.00720 0.00720 0.00000 0.00720 18 3PY 0.02649 0.01325 0.01325 0.00000 19 3PZ 0.02002 0.01001 0.01001 0.00000 20 3 H 1S 0.72381 0.36190 0.36190 0.00000 21 2S 0.11622 0.05811 0.05811 0.00000 22 3PX 0.00720 0.00720 0.00000 0.00720 23 3PY 0.02649 0.01325 0.01325 0.00000 24 3PZ 0.02002 0.01001 0.01001 0.00000 Condensed to atoms (all electrons): 1 2 3 1 N 6.500166 0.356181 0.356181 2 H 0.356181 0.573817 -0.036261 3 H 0.356181 -0.036261 0.573817 Atomic-Atomic Spin Densities. 1 2 3 1 N 0.972227 0.006688 0.006688 2 H 0.006688 0.000493 0.000018 3 H 0.006688 0.000018 0.000493 Mulliken charges and spin densities: 1 2 1 N -0.212528 0.985603 2 H 0.106264 0.007198 3 H 0.106264 0.007198 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): = 21.3860 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.9591 Tot= 1.9591 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.7976 YY= -5.4455 ZZ= -7.2057 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3146 YY= 1.0374 ZZ= -0.7228 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.8124 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3683 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.2526 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.3442 YYYY= -8.9054 ZZZZ= -9.1991 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6365 XXZZ= -2.4641 YYZZ= -2.6205 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.514065668132D+00 E-N=-1.456106428991D+02 KE= 5.548425616819D+01 Symmetry A1 KE= 5.117776056233D+01 Symmetry A2 KE= 1.348546380849D-35 Symmetry B1 KE= 1.732992053841D+00 Symmetry B2 KE= 2.573503552015D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -15.590582 22.135810 2 (A1)--O -1.145706 1.833581 3 (B2)--O -0.631543 1.286752 4 (A1)--O -0.497826 1.619489 5 (B1)--O -0.495402 1.732992 6 (A1)--V 0.182073 0.694570 7 (B2)--V 0.256439 0.711683 8 (B2)--V 0.712063 1.533494 9 (A1)--V 0.815027 2.060692 10 (B1)--V 0.920123 2.731171 11 (A1)--V 0.966535 2.512474 12 (B2)--V 1.061157 2.554968 13 (A1)--V 1.285760 2.296537 14 (A2)--V 1.384793 1.922250 15 (A1)--V 1.439226 2.290875 16 (B1)--V 1.527904 2.081269 17 (B2)--V 1.853861 2.247774 18 (A1)--V 2.201566 3.365028 19 (B2)--V 2.242109 3.396441 20 (B1)--V 2.447079 3.158598 21 (A2)--V 2.469507 3.211294 22 (A1)--V 2.744161 3.491977 23 (A1)--V 2.994347 4.601321 24 (B2)--V 3.300364 4.801841 Total kinetic energy from orbitals= 5.721724822203D+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 2.129220 -1.064143 -1.065076 2 Atom -0.012833 0.029736 -0.016904 3 Atom -0.012833 0.029736 -0.016904 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 -0.094774 3 Atom 0.000000 0.000000 0.094774 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -1.0651 -41.078 -14.658 -13.702 0.0000 0.0000 1.0000 1 N(14) Bbb -1.0641 -41.042 -14.645 -13.690 0.0000 1.0000 0.0000 Bcc 2.1292 82.119 29.302 27.392 1.0000 0.0000 0.0000 Baa -0.0912 -48.652 -17.360 -16.229 0.0000 0.6169 0.7871 2 H(1) Bbb -0.0128 -6.847 -2.443 -2.284 1.0000 0.0000 0.0000 Bcc 0.1040 55.499 19.803 18.512 0.0000 0.7871 -0.6169 Baa -0.0912 -48.652 -17.360 -16.229 0.0000 -0.6169 0.7871 3 H(1) Bbb -0.0128 -6.847 -2.443 -2.284 1.0000 0.0000 0.0000 Bcc 0.1040 55.499 19.803 18.512 0.0000 0.7871 0.6169 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Mar 26 00:02:08 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H2N1(2)\LOOS\26-Mar-2019 \0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\N\H,1,1.03128471\H, 1,1.03128471,2,101.91770685\\Version=ES64L-G09RevD.01\State=2-B1\HF=-5 5.5626037\MP2=-55.7108275\MP3=-55.7274183\PUHF=-55.5626037\PMP2-0=-55. 7108275\MP4SDQ=-55.7294919\CCSD=-55.7301824\CCSD(T)=-55.7328697\RMSD=6 .406e-09\PG=C02V [C2(N1),SGV(H2)]\\@ ERROR IS A HARDY PLANT... IT FLOURISHETH IN EVERY SOIL. MARTIN FARQUHAR TUPPER Job cpu time: 0 days 0 hours 0 minutes 6.7 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 26 00:02:08 2019.