Entering Gaussian System, Link 0=g09 Input=NH.inp Output=NH.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-109228.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 109229. 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 4-Apr-2019 ****************************************** %nproc=24 Will use up to 24 processors via shared memory. %mem=100GB ----------------------------------------- #p ROCCSD(T) aug-cc-pVDZ pop=full gfprint ----------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Thu Apr 4 19:14:13 2019, MaxMem= 13421772800 cpu: 1.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 N H 1 RNH Variables: RNH 1.04473 NAtoms= 2 NQM= 2 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 IAtWgt= 14 1 AtmWgt= 14.0030740 1.0078250 NucSpn= 2 1 AtZEff= 0.0000000 0.0000000 NQMom= 2.0440000 0.0000000 NMagM= 0.4037610 2.7928460 AtZNuc= 7.0000000 1.0000000 Leave Link 101 at Thu Apr 4 19:14:13 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 1.044733 --------------------------------------------------------------------- Stoichiometry HN(3) Framework group C*V[C*(HN)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.130592 2 1 0 0.000000 0.000000 -0.914141 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 492.4985012 492.4985012 Leave Link 202 at Thu Apr 4 19:14:13 2019, MaxMem= 13421772800 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 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 0.246782359255 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 0.246782359255 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 0.246782359255 0.2248000000D+00 0.1000000000D+01 Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.246782359255 0.6124000000D-01 0.1000000000D+01 Atom N1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.246782359255 0.1355000000D+02 0.5890567677D-01 0.2917000000D+01 0.3204611067D+00 0.7973000000D+00 0.7530420618D+00 Atom N1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.246782359255 0.2185000000D+00 0.1000000000D+01 Atom N1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.246782359255 0.5611000000D-01 0.1000000000D+01 Atom N1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.246782359255 0.8170000000D+00 0.1000000000D+01 Atom N1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.246782359255 0.2300000000D+00 0.1000000000D+01 Atom H2 Shell 10 S 3 bf 24 - 24 0.000000000000 0.000000000000 -1.727476514787 0.1301000000D+02 0.3349872639D-01 0.1962000000D+01 0.2348008012D+00 0.4446000000D+00 0.8136829579D+00 Atom H2 Shell 11 S 1 bf 25 - 25 0.000000000000 0.000000000000 -1.727476514787 0.1220000000D+00 0.1000000000D+01 Atom H2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -1.727476514787 0.2974000000D-01 0.1000000000D+01 Atom H2 Shell 13 P 1 bf 27 - 29 0.000000000000 0.000000000000 -1.727476514787 0.7270000000D+00 0.1000000000D+01 Atom H2 Shell 14 P 1 bf 30 - 32 0.000000000000 0.000000000000 -1.727476514787 0.1410000000D+00 0.1000000000D+01 There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 32 basis functions, 54 primitive gaussians, 34 cartesian basis functions 5 alpha electrons 3 beta electrons nuclear repulsion energy 3.5456343097 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= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Thu Apr 4 19:14:13 2019, MaxMem= 13421772800 cpu: 1.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 32 RedAO= T EigKep= 6.42D-03 NBF= 16 2 7 7 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7 Leave Link 302 at Thu Apr 4 19:14:13 2019, MaxMem= 13421772800 cpu: 3.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Apr 4 19:14:13 2019, MaxMem= 13421772800 cpu: 0.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.97D-02 ExpMax= 9.05D+03 ExpMxC= 3.09D+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= -54.8430490616604 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) The electronic state of the initial guess is 3-SG. Leave Link 401 at Thu Apr 4 19:14:14 2019, MaxMem= 13421772800 cpu: 3.5 (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=997226. IVT= 23142 IEndB= 23142 NGot= 13421772800 MDV= 13421670617 LenX= 13421670617 LenY= 13421669020 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= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -54.9558444106383 DIIS: error= 3.07D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -54.9558444106383 IErMin= 1 ErrMin= 3.07D-02 ErrMax= 3.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-02 BMatP= 1.93D-02 IDIUse=3 WtCom= 6.93D-01 WtEn= 3.07D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.191 Goal= None Shift= 0.000 GapD= 0.191 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.41D-03 MaxDP=4.40D-02 OVMax= 7.49D-02 Cycle 2 Pass 1 IDiag 1: E= -54.9587267017571 Delta-E= -0.002882291119 Rises=F Damp=T DIIS: error= 1.61D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -54.9587267017571 IErMin= 2 ErrMin= 1.61D-02 ErrMax= 1.61D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-03 BMatP= 1.93D-02 IDIUse=3 WtCom= 8.39D-01 WtEn= 1.61D-01 Coeff-Com: -0.600D+00 0.160D+01 Coeff-En: 0.180D-01 0.982D+00 Coeff: -0.501D+00 0.150D+01 Gap= 0.147 Goal= None Shift= 0.000 RMSDP=3.79D-03 MaxDP=5.83D-02 DE=-2.88D-03 OVMax= 1.09D-01 Cycle 3 Pass 1 IDiag 1: E= -54.9564511402587 Delta-E= 0.002275561498 Rises=F Damp=F DIIS: error= 1.76D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -54.9587267017571 IErMin= 2 ErrMin= 1.61D-02 ErrMax= 1.76D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-03 BMatP= 5.33D-03 IDIUse=3 WtCom= 8.24D-01 WtEn= 1.76D-01 Coeff-Com: -0.557D+00 0.105D+01 0.508D+00 Coeff-En: 0.000D+00 0.618D+00 0.382D+00 Coeff: -0.459D+00 0.974D+00 0.486D+00 Gap= 0.162 Goal= None Shift= 0.000 RMSDP=2.65D-03 MaxDP=4.36D-02 DE= 2.28D-03 OVMax= 6.06D-02 Cycle 4 Pass 1 IDiag 1: E= -54.9636237430558 Delta-E= -0.007172602797 Rises=F Damp=F DIIS: error= 4.79D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -54.9636237430558 IErMin= 4 ErrMin= 4.79D-03 ErrMax= 4.79D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-04 BMatP= 4.55D-03 IDIUse=3 WtCom= 9.52D-01 WtEn= 4.79D-02 Coeff-Com: -0.314D+00 0.573D+00 0.122D+00 0.619D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.299D+00 0.546D+00 0.116D+00 0.637D+00 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=5.65D-04 MaxDP=7.92D-03 DE=-7.17D-03 OVMax= 1.20D-02 Cycle 5 Pass 1 IDiag 1: E= -54.9641835627829 Delta-E= -0.000559819727 Rises=F Damp=F DIIS: error= 3.08D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -54.9641835627829 IErMin= 5 ErrMin= 3.08D-03 ErrMax= 3.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-04 BMatP= 3.89D-04 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.08D-02 Coeff-Com: 0.392D-01-0.735D-01-0.124D+00-0.833D+00 0.199D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.380D-01-0.712D-01-0.121D+00-0.807D+00 0.196D+01 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=8.42D-04 MaxDP=1.22D-02 DE=-5.60D-04 OVMax= 1.95D-02 Cycle 6 Pass 1 IDiag 1: E= -54.9644623042836 Delta-E= -0.000278741501 Rises=F Damp=F DIIS: error= 4.45D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -54.9644623042836 IErMin= 6 ErrMin= 4.45D-04 ErrMax= 4.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-06 BMatP= 1.29D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.45D-03 Coeff-Com: 0.369D-01-0.696D-01 0.164D-01 0.141D+00-0.312D+00 0.119D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.367D-01-0.693D-01 0.164D-01 0.140D+00-0.310D+00 0.119D+01 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=7.70D-05 MaxDP=1.11D-03 DE=-2.79D-04 OVMax= 9.54D-04 Cycle 7 Pass 1 IDiag 1: E= -54.9644679150611 Delta-E= -0.000005610778 Rises=F Damp=F DIIS: error= 3.24D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -54.9644679150611 IErMin= 7 ErrMin= 3.24D-04 ErrMax= 3.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-06 BMatP= 5.47D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.24D-03 Coeff-Com: 0.110D-01-0.211D-01 0.492D-02 0.544D-01-0.512D-01 0.120D+00 Coeff-Com: 0.882D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.110D-01-0.211D-01 0.491D-02 0.543D-01-0.510D-01 0.120D+00 Coeff: 0.882D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=6.31D-05 MaxDP=1.03D-03 DE=-5.61D-06 OVMax= 1.40D-03 Cycle 8 Pass 1 IDiag 1: E= -54.9644713128739 Delta-E= -0.000003397813 Rises=F Damp=F DIIS: error= 1.00D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -54.9644713128739 IErMin= 8 ErrMin= 1.00D-04 ErrMax= 1.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-07 BMatP= 1.85D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.00D-03 Coeff-Com: -0.132D-02 0.248D-02-0.352D-02-0.221D-01 0.620D-01-0.141D+00 Coeff-Com: -0.182D+00 0.129D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.132D-02 0.248D-02-0.352D-02-0.221D-01 0.620D-01-0.141D+00 Coeff: -0.182D+00 0.129D+01 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.64D-05 MaxDP=3.83D-04 DE=-3.40D-06 OVMax= 6.04D-04 Cycle 9 Pass 1 IDiag 1: E= -54.9644716103125 Delta-E= -0.000000297439 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -54.9644716103125 IErMin= 9 ErrMin= 1.07D-05 ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-09 BMatP= 1.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.632D-04 0.131D-03 0.650D-04 0.204D-02-0.817D-02 0.172D-01 Coeff-Com: -0.284D-01-0.235D-01 0.104D+01 Coeff: -0.632D-04 0.131D-03 0.650D-04 0.204D-02-0.817D-02 0.172D-01 Coeff: -0.284D-01-0.235D-01 0.104D+01 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.14D-06 MaxDP=2.78D-05 DE=-2.97D-07 OVMax= 4.90D-05 Cycle 10 Pass 1 IDiag 1: E= -54.9644716131439 Delta-E= -0.000000002831 Rises=F Damp=F DIIS: error= 6.66D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -54.9644716131439 IErMin=10 ErrMin= 6.66D-07 ErrMax= 6.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.34D-12 BMatP= 1.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.234D-05 0.555D-05-0.514D-04-0.661D-03 0.172D-02-0.314D-02 Coeff-Com: 0.354D-02 0.253D-02-0.183D+00 0.118D+01 Coeff: -0.234D-05 0.555D-05-0.514D-04-0.661D-03 0.172D-02-0.314D-02 Coeff: 0.354D-02 0.253D-02-0.183D+00 0.118D+01 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=2.07D-07 MaxDP=3.01D-06 DE=-2.83D-09 OVMax= 4.22D-06 Cycle 11 Pass 1 IDiag 1: E= -54.9644716131616 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 3.60D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -54.9644716131616 IErMin=11 ErrMin= 3.60D-08 ErrMax= 3.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-14 BMatP= 8.34D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.370D-05-0.796D-05 0.116D-04 0.583D-04-0.229D-04-0.214D-04 Coeff-Com: 0.830D-03-0.104D-02-0.217D-01-0.749D-01 0.110D+01 Coeff: 0.370D-05-0.796D-05 0.116D-04 0.583D-04-0.229D-04-0.214D-04 Coeff: 0.830D-03-0.104D-02-0.217D-01-0.749D-01 0.110D+01 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=1.64D-08 MaxDP=1.36D-07 DE=-1.77D-11 OVMax= 2.44D-07 Cycle 12 Pass 1 IDiag 1: E= -54.9644716131617 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.80D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -54.9644716131617 IErMin=12 ErrMin= 2.80D-08 ErrMax= 2.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-14 BMatP= 5.71D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.802D-06-0.142D-05 0.396D-06 0.142D-04-0.538D-04 0.121D-03 Coeff-Com: -0.169D-03-0.202D-03 0.108D-01-0.423D-01-0.880D-01 0.112D+01 Coeff: 0.802D-06-0.142D-05 0.396D-06 0.142D-04-0.538D-04 0.121D-03 Coeff: -0.169D-03-0.202D-03 0.108D-01-0.423D-01-0.880D-01 0.112D+01 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=4.33D-09 MaxDP=4.10D-08 DE=-1.28D-13 OVMax= 8.95D-08 SCF Done: E(ROHF) = -54.9644716132 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0016 = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 = 0.000000000000E+00 KE= 5.487454106446D+01 PE=-1.363932754528D+02 EE= 2.300862846554D+01 Annihilation of the first spin contaminant: S**2 before annihilation 2.0000, after 2.0000 Leave Link 502 at Thu Apr 4 19:14:14 2019, MaxMem= 13421772800 cpu: 9.0 (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 = 1.0000 = 2.0000 S= 1.0000 ExpMin= 2.97D-02 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 9.07D-05 Largest core mixing into a valence orbital is 2.33D-05 Largest valence mixing into a core orbital is 1.48D-04 Largest core mixing into a valence orbital is 6.36D-05 Range of M.O.s used for correlation: 2 32 NBasis= 32 NAE= 5 NBE= 3 NFC= 1 NFV= 0 NROrb= 31 NOA= 4 NOB= 2 NVA= 27 NVB= 29 Singles contribution to E2= -0.4395077383D-02 Leave Link 801 at Thu Apr 4 19:14:14 2019, MaxMem= 13421772800 cpu: 4.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 4 LenV= 13421588236 LASXX= 13853 LTotXX= 13853 LenRXX= 13853 LTotAB= 15942 MaxLAS= 73780 LenRXY= 73780 NonZer= 79360 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 808529 MaxDsk= -1 SrtSym= F 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= 2 MOrb= 2 LenV= 13421588236 LASXX= 7618 LTotXX= 7618 LenRXX= 36890 LTotAB= 6712 MaxLAS= 36890 LenRXY= 6712 NonZer= 39680 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 764498 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 24 JobTyp=2 Pass 1: I= 1 to 2. (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 = 0.7532811177D-02 E2= -0.2408230177D-01 alpha-beta T2 = 0.2686562914D-01 E2= -0.8647303996D-01 beta-beta T2 = 0.9637167976D-03 E2= -0.3039000308D-02 ANorm= 0.1018749612D+01 E2 = -0.1179894194D+00 EUMP2 = -0.55082461032589D+02 (S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01 E(PUHF)= -0.54964471613D+02 E(PMP2)= -0.55082461033D+02 Leave Link 804 at Thu Apr 4 19:14:14 2019, MaxMem= 13421772800 cpu: 3.2 (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=963130. 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= 528 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= 24 NAB= 8 NAA= 6 NBB= 1. DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. MP4(R+Q)= 0.19697550D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.4868819D-02 conv= 1.00D-05. RLE energy= -0.1159671822 E3= -0.17650224D-01 EROMP3= -0.55100111257D+02 E4(SDQ)= -0.23922013D-02 ROMP4(SDQ)= -0.55102503458D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.11592890 E(Corr)= -55.080400514 NORM(A)= 0.10179758D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 1.1961731D-01 conv= 1.00D-05. RLE energy= -0.1188492071 DE(Corr)= -0.13324868 E(CORR)= -55.097720290 Delta=-1.73D-02 NORM(A)= 0.10189465D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 1.0555585D-01 conv= 1.00D-05. RLE energy= -0.1241873241 DE(Corr)= -0.13385827 E(CORR)= -55.098329886 Delta=-6.10D-04 NORM(A)= 0.10210636D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 7.7457138D-02 conv= 1.00D-05. RLE energy= -0.1614020187 DE(Corr)= -0.13514725 E(CORR)= -55.099618867 Delta=-1.29D-03 NORM(A)= 0.10426766D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 1.2214053D-01 conv= 1.00D-05. RLE energy= -0.1406214937 DE(Corr)= -0.14378835 E(CORR)= -55.108259959 Delta=-8.64D-03 NORM(A)= 0.10292006D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 1.0509304D-02 conv= 1.00D-05. RLE energy= -0.1386473892 DE(Corr)= -0.13906559 E(CORR)= -55.103537202 Delta= 4.72D-03 NORM(A)= 0.10281701D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 6.6252403D-04 conv= 1.00D-05. RLE energy= -0.1386324333 DE(Corr)= -0.13863380 E(CORR)= -55.103105416 Delta= 4.32D-04 NORM(A)= 0.10281641D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 2.6433916D-04 conv= 1.00D-05. RLE energy= -0.1386247298 DE(Corr)= -0.13863053 E(CORR)= -55.103102140 Delta= 3.28D-06 NORM(A)= 0.10281566D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 1.0605876D-04 conv= 1.00D-05. RLE energy= -0.1386283056 DE(Corr)= -0.13862729 E(CORR)= -55.103098902 Delta= 3.24D-06 NORM(A)= 0.10281587D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 4.9798788D-05 conv= 1.00D-05. RLE energy= -0.1386284664 DE(Corr)= -0.13862834 E(CORR)= -55.103099955 Delta=-1.05D-06 NORM(A)= 0.10281588D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 1.8997507D-05 conv= 1.00D-05. RLE energy= -0.1386286125 DE(Corr)= -0.13862848 E(CORR)= -55.103100092 Delta=-1.37D-07 NORM(A)= 0.10281593D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 6.5476403D-06 conv= 1.00D-05. RLE energy= -0.1386286316 DE(Corr)= -0.13862862 E(CORR)= -55.103100234 Delta=-1.42D-07 NORM(A)= 0.10281593D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 24 NAB= 8 NAA= 6 NBB= 1. Norm of the A-vectors is 2.7295600D-06 conv= 1.00D-05. RLE energy= -0.1386286521 DE(Corr)= -0.13862864 E(CORR)= -55.103100258 Delta=-2.42D-08 NORM(A)= 0.10281593D+01 CI/CC converged in 13 iterations to DelEn=-2.42D-08 Conv= 1.00D-07 ErrA1= 2.73D-06 Conv= 1.00D-05 Largest amplitude= 3.43D-02 Time for triples= 321.47 seconds. T4(CCSD)= -0.26276925D-02 T5(CCSD)= 0.74552519D-04 CCSD(T)= -0.55105653398D+02 Discarding MO integrals. Leave Link 913 at Thu Apr 4 19:14:34 2019, MaxMem= 13421772800 cpu: 449.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) The electronic state is 3-SG. Alpha occ. eigenvalues -- -15.64882 -1.15907 -0.58744 -0.53745 -0.53745 Alpha virt. eigenvalues -- 0.03582 0.15527 0.15527 0.15946 0.19877 Alpha virt. eigenvalues -- 0.28721 0.37346 0.37346 0.58486 0.65421 Alpha virt. eigenvalues -- 0.65421 0.69651 0.81710 0.81710 1.09245 Alpha virt. eigenvalues -- 1.11481 1.11481 1.30274 1.85812 1.85812 Alpha virt. eigenvalues -- 2.09922 2.31886 2.40117 2.40117 2.64849 Alpha virt. eigenvalues -- 2.64849 3.25040 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -15.64882 -1.15907 -0.58744 -0.53745 -0.53745 1 1 N 1S 0.99763 -0.20032 -0.08483 0.00000 0.00000 2 2S 0.01590 0.44354 0.19713 0.00000 0.00000 3 3S -0.00987 0.42709 0.35033 0.00000 0.00000 4 4S -0.00286 0.00933 0.09229 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.65806 6 5PY 0.00000 0.00000 0.00000 0.65806 0.00000 7 5PZ -0.00207 -0.11433 0.48337 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.45480 9 6PY 0.00000 0.00000 0.00000 0.45480 0.00000 10 6PZ 0.00297 -0.01887 0.27192 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.04548 12 7PY 0.00000 0.00000 0.00000 0.04548 0.00000 13 7PZ 0.00109 -0.00265 0.02081 0.00000 0.00000 14 8D 0 0.00058 0.01176 -0.02590 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01667 16 8D-1 0.00000 0.00000 0.00000 -0.01667 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 -0.00057 -0.01490 -0.00239 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.02344 21 9D-1 0.00000 0.00000 0.00000 -0.02344 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.00028 0.27520 -0.34487 0.00000 0.00000 25 2S 0.00754 0.01425 -0.15400 0.00000 0.00000 26 3S 0.00066 0.00319 -0.01740 0.00000 0.00000 27 4PX 0.00000 0.00000 0.00000 0.00000 0.01814 28 4PY 0.00000 0.00000 0.00000 0.01814 0.00000 29 4PZ -0.00084 0.04014 -0.02469 0.00000 0.00000 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00019 31 5PY 0.00000 0.00000 0.00000 0.00019 0.00000 32 5PZ 0.00311 -0.00940 -0.00151 0.00000 0.00000 6 7 8 9 10 V V V V V Eigenvalues -- 0.03582 0.15527 0.15527 0.15946 0.19877 1 1 N 1S 0.02588 0.02042 0.00000 0.00000 0.06297 2 2S -0.05326 0.02456 0.00000 0.00000 -0.18660 3 3S -0.26598 -0.54123 0.00000 0.00000 0.09609 4 4S -1.56788 -1.68505 0.00000 0.00000 4.27437 5 5PX 0.00000 0.00000 0.00000 -0.15334 0.00000 6 5PY 0.00000 0.00000 -0.15334 0.00000 0.00000 7 5PZ 0.05501 -0.14837 0.00000 0.00000 0.11021 8 6PX 0.00000 0.00000 0.00000 -0.30537 0.00000 9 6PY 0.00000 0.00000 -0.30537 0.00000 0.00000 10 6PZ 0.19298 -0.01720 0.00000 0.00000 -0.46918 11 7PX 0.00000 0.00000 0.00000 1.25852 0.00000 12 7PY 0.00000 0.00000 1.25852 0.00000 0.00000 13 7PZ 0.43855 1.80853 0.00000 0.00000 -0.83946 14 8D 0 -0.00093 0.01972 0.00000 0.00000 0.00871 15 8D+1 0.00000 0.00000 0.00000 0.01849 0.00000 16 8D-1 0.00000 0.00000 0.01849 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 -0.03241 -0.10918 0.00000 0.00000 0.08793 20 9D+1 0.00000 0.00000 0.00000 -0.08107 0.00000 21 9D-1 0.00000 0.00000 -0.08107 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.01286 0.06912 0.00000 0.00000 -0.00555 25 2S 0.68468 1.61583 0.00000 0.00000 -2.03905 26 3S 1.96070 0.93878 0.00000 0.00000 -2.13276 27 4PX 0.00000 0.00000 0.00000 0.00841 0.00000 28 4PY 0.00000 0.00000 0.00841 0.00000 0.00000 29 4PZ -0.00510 0.02643 0.00000 0.00000 -0.04323 30 5PX 0.00000 0.00000 0.00000 -0.24874 0.00000 31 5PY 0.00000 0.00000 -0.24874 0.00000 0.00000 32 5PZ 0.20759 0.29775 0.00000 0.00000 -0.97508 11 12 13 14 15 V V V V V Eigenvalues -- 0.28721 0.37346 0.37346 0.58486 0.65421 1 1 N 1S -0.00503 0.00000 0.00000 0.10814 0.00000 2 2S 0.03085 0.00000 0.00000 0.03355 0.00000 3 3S -0.13605 0.00000 0.00000 -3.90934 0.00000 4 4S 2.53414 0.00000 0.00000 -4.94479 0.00000 5 5PX 0.00000 0.00000 -0.09507 0.00000 0.00000 6 5PY 0.00000 -0.09507 0.00000 0.00000 0.00000 7 5PZ -0.24081 0.00000 0.00000 0.22097 0.00000 8 6PX 0.00000 0.00000 -0.59365 0.00000 0.00000 9 6PY 0.00000 -0.59365 0.00000 0.00000 0.00000 10 6PZ -0.63834 0.00000 0.00000 1.64443 0.00000 11 7PX 0.00000 0.00000 -0.61010 0.00000 0.00000 12 7PY 0.00000 -0.61010 0.00000 0.00000 0.00000 13 7PZ -1.16813 0.00000 0.00000 1.41679 0.00000 14 8D 0 -0.00936 0.00000 0.00000 -0.02624 0.00000 15 8D+1 0.00000 0.00000 -0.04033 0.00000 0.00000 16 8D-1 0.00000 -0.04033 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.03320 19 9D 0 0.09475 0.00000 0.00000 -0.15448 0.00000 20 9D+1 0.00000 0.00000 0.16558 0.00000 0.00000 21 9D-1 0.00000 0.16558 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 1.01675 24 2 H 1S -0.18507 0.00000 0.00000 0.10921 0.00000 25 2S -2.48947 0.00000 0.00000 7.14547 0.00000 26 3S -0.55960 0.00000 0.00000 1.49592 0.00000 27 4PX 0.00000 0.00000 -0.00655 0.00000 0.00000 28 4PY 0.00000 -0.00655 0.00000 0.00000 0.00000 29 4PZ -0.03229 0.00000 0.00000 0.03279 0.00000 30 5PX 0.00000 0.00000 1.64625 0.00000 0.00000 31 5PY 0.00000 1.64625 0.00000 0.00000 0.00000 32 5PZ 0.52888 0.00000 0.00000 3.23633 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.65421 0.69651 0.81710 0.81710 1.09245 1 1 N 1S 0.00000 -0.01900 0.00000 0.00000 0.02722 2 2S 0.00000 0.13241 0.00000 0.00000 0.00081 3 3S 0.00000 -0.03565 0.00000 0.00000 -1.73034 4 4S 0.00000 -1.79037 0.00000 0.00000 -2.15667 5 5PX 0.00000 0.00000 -0.18698 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 -0.18698 0.00000 7 5PZ 0.00000 -0.12411 0.00000 0.00000 -0.75458 8 6PX 0.00000 0.00000 -0.20166 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 -0.20166 0.00000 10 6PZ 0.00000 0.15458 0.00000 0.00000 1.63231 11 7PX 0.00000 0.00000 -0.60284 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 -0.60284 0.00000 13 7PZ 0.00000 1.14549 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0.00000 29 4PZ 0.00000 0.01336 0.00000 0.00000 0.00157 30 5PX 0.00000 0.00000 0.00006 0.00000 0.00000 31 5PY 0.00003 0.00000 0.00000 0.00006 0.00000 32 5PZ 0.00000 0.00001 0.00000 0.00000 -0.00010 11 12 13 14 15 11 7PX 0.00207 12 7PY 0.00000 0.00207 13 7PZ 0.00000 0.00000 0.00088 14 8D 0 0.00000 0.00000 0.00000 0.00162 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00028 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 -0.00012 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00020 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.00000 0.00000 0.00494 0.00751 0.00000 25 2S 0.00000 0.00000 0.00319 0.00038 0.00000 26 3S 0.00000 0.00000 0.00021 0.00000 0.00000 27 4PX 0.00013 0.00000 0.00000 0.00000 0.00011 28 4PY 0.00000 0.00013 0.00000 0.00000 0.00000 29 4PZ 0.00000 0.00000 -0.00012 0.00048 0.00000 30 5PX 0.00001 0.00000 0.00000 0.00000 0.00000 31 5PY 0.00000 0.00001 0.00000 0.00000 0.00000 32 5PZ 0.00000 0.00000 0.00000 0.00001 0.00000 16 17 18 19 20 16 8D-1 0.00028 17 8D+2 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00046 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00055 21 9D-1 0.00020 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.00000 0.00000 0.00000 -0.00302 0.00000 25 2S 0.00000 0.00000 0.00000 0.00005 0.00000 26 3S 0.00000 0.00000 0.00000 0.00000 0.00000 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00021 28 4PY 0.00011 0.00000 0.00000 0.00000 0.00000 29 4PZ 0.00000 0.00000 0.00000 0.00019 0.00000 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 5PZ 0.00000 0.00000 0.00000 -0.00010 0.00000 21 22 23 24 25 21 9D-1 0.00055 22 9D+2 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 24 2 H 1S 0.00000 0.00000 0.00000 0.38934 25 2S 0.00000 0.00000 0.00000 0.07812 0.04795 26 3S 0.00000 0.00000 0.00000 0.00418 0.00386 27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PY 0.00021 0.00000 0.00000 0.00000 0.00000 29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3S 0.00063 27 4PX 0.00000 0.00033 28 4PY 0.00000 0.00000 0.00033 29 4PZ 0.00000 0.00000 0.00000 0.00444 30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 5PZ 0.00000 0.00000 0.00000 -0.00032 0.00000 31 32 31 5PY 0.00000 32 5PZ 0.00000 0.00020 Gross orbital populations: Total Alpha Beta Spin 1 1 N 1S 1.99928 0.99964 0.99964 0.00000 2 2S 0.88027 0.44014 0.44014 0.00000 3 3S 0.95634 0.47817 0.47817 0.00000 4 4S 0.03954 0.01977 0.01977 0.00000 5 5PX 0.59590 0.59590 0.00000 0.59590 6 5PY 0.59590 0.59590 0.00000 0.59590 7 5PZ 0.79602 0.39801 0.39801 0.00000 8 6PX 0.37805 0.37805 0.00000 0.37805 9 6PY 0.37805 0.37805 0.00000 0.37805 10 6PZ 0.45583 0.22791 0.22791 0.00000 11 7PX 0.01856 0.01856 0.00000 0.01856 12 7PY 0.01856 0.01856 0.00000 0.01856 13 7PZ 0.01874 0.00937 0.00937 0.00000 14 8D 0 0.00988 0.00494 0.00494 0.00000 15 8D+1 0.00059 0.00059 0.00000 0.00059 16 8D-1 0.00059 0.00059 0.00000 0.00059 17 8D+2 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 19 9D 0 -0.00254 -0.00127 -0.00127 0.00000 20 9D+1 0.00096 0.00096 0.00000 0.00096 21 9D-1 0.00096 0.00096 0.00000 0.00096 22 9D+2 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 24 2 H 1S 0.72975 0.36488 0.36488 0.00000 25 2S 0.08977 0.04488 0.04488 0.00000 26 3S 0.00241 0.00121 0.00121 0.00000 27 4PX 0.00585 0.00585 0.00000 0.00585 28 4PY 0.00585 0.00585 0.00000 0.00585 29 4PZ 0.03423 0.01711 0.01711 0.00000 30 5PX 0.00010 0.00010 0.00000 0.00010 31 5PY 0.00010 0.00010 0.00000 0.00010 32 5PZ -0.00951 -0.00476 -0.00476 0.00000 Condensed to atoms (all electrons): 1 2 1 N 6.897847 0.243622 2 H 0.243622 0.614909 Atomic-Atomic Spin Densities. 1 2 1 N 1.976891 0.011222 2 H 0.011222 0.000664 Mulliken charges and spin densities: 1 2 1 N -0.141469 1.988113 2 H 0.141469 0.011887 Sum of Mulliken charges = 0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 N 0.000000 2.000000 Electronic spatial extent (au): = 17.1923 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.6181 Tot= 1.6181 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.3264 YY= -6.3264 ZZ= -5.8843 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1474 YY= -0.1474 ZZ= 0.2947 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.2990 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3641 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3641 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5.7879 YYYY= -5.7879 ZZZZ= -9.2125 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.9293 XXZZ= -2.7225 YYZZ= -2.7225 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.545634309682D+00 E-N=-1.363932751399D+02 KE= 5.487454106446D+01 Symmetry A1 KE= 5.129484481669D+01 Symmetry A2 KE=-1.594723030102D-52 Symmetry B1 KE= 1.789848123886D+00 Symmetry B2 KE= 1.789848123886D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -15.648816 22.145592 2 O -1.159074 1.941467 3 O -0.587445 1.560364 4 O -0.537452 1.789848 5 O -0.537452 1.789848 6 V 0.035821 0.094583 7 V 0.155272 0.260253 8 V 0.155272 0.260319 9 V 0.159457 0.260319 10 V 0.198769 0.476451 11 V 0.287206 0.628325 12 V 0.373460 0.490322 13 V 0.373460 0.490322 14 V 0.584863 1.097564 15 V 0.654209 0.791523 16 V 0.654209 0.791523 17 V 0.696510 1.122963 18 V 0.817097 1.023749 19 V 0.817097 1.023749 20 V 1.092447 2.452121 21 V 1.114811 2.845196 22 V 1.114811 2.845196 23 V 1.302743 2.541166 24 V 1.858119 2.289021 25 V 1.858119 2.289021 26 V 2.099217 3.116902 27 V 2.318856 3.768831 28 V 2.401172 3.292411 29 V 2.401172 3.292411 30 V 2.648491 3.487242 31 V 2.648491 3.487242 32 V 3.250403 4.580028 Total kinetic energy from orbitals= 5.845423731224D+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 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 1.116723 1.116723 -2.233446 2 Atom -0.104771 -0.104771 0.209542 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -2.2334 -86.139 -30.737 -28.733 0.0000 0.0000 1.0000 1 N(14) Bbb 1.1167 43.070 15.368 14.366 1.0000 0.0000 0.0000 Bcc 1.1167 43.070 15.368 14.366 0.0000 1.0000 0.0000 Baa -0.1048 -55.901 -19.947 -18.647 1.0000 0.0000 0.0000 2 H(1) Bbb -0.1048 -55.901 -19.947 -18.647 0.0000 1.0000 0.0000 Bcc 0.2095 111.802 39.894 37.293 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Apr 4 19:14:34 2019, MaxMem= 13421772800 cpu: 6.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\H1N1(3)\LOOS\04-Apr-2 019\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,3\N\H,1,1.0447 328\\Version=ES64L-G09RevD.01\State=3-SG\HF=-54.9644716\MP2=-55.082461 \MP3=-55.1001113\PUHF=-54.9644716\PMP2-0=-55.082461\MP4SDQ=-55.1025035 \CCSD=-55.1031003\CCSD(T)=-55.1056534\RMSD=4.325e-09\PG=C*V [C*(H1N1)] \\@ THE 2ND LAW OF THERMODYNAMICS HAS THE SAME DEGREE OF TRUTH AS THE STATEMENT THAT IF YOU THROW A TUMBLERFULL OF WATER INTO THE SEA, YOU CANNOT GET THE SAME TUMBLERFULL OF WATER OUT AGAIN. - J.C. MAXWELL, LETTER TO LORD RAYLEIGH, DECEMBER 6,1870 Job cpu time: 0 days 0 hours 8 minutes 8.8 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 4 19:14:34 2019.