Entering Gaussian System, Link 0=g09 Input=NO.inp Output=NO.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193052.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193053. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 27-Mar-2019 ****************************************** ------------------------------------- #p ROCCSD(T) cc-pVTZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Wed Mar 27 04:24:23 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 N O 1 r Variables: r 1.15123 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 16 AtmWgt= 14.0030740 15.9949146 NucSpn= 2 0 AtZEff= 0.0000000 0.0000000 NQMom= 2.0440000 0.0000000 NMagM= 0.4037610 0.0000000 AtZNuc= 7.0000000 8.0000000 Leave Link 101 at Wed Mar 27 04:24:24 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 8 0 0.000000 0.000000 1.151227 --------------------------------------------------------------------- Stoichiometry NO(2) Framework group C*V[C*(NO)] 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 -0.613988 2 8 0 0.000000 0.000000 0.537239 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 51.0718829 51.0718829 Leave Link 202 at Wed Mar 27 04:24:24 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 6 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 -1.160268957229 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 -1.160268957229 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 -1.160268957229 0.1293000000D+01 0.1000000000D+01 Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -1.160268957229 0.1787000000D+00 0.1000000000D+01 Atom N1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -1.160268957229 0.2663000000D+02 0.3980721230D-01 0.5948000000D+01 0.2490026605D+00 0.1742000000D+01 0.8104797267D+00 Atom N1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 -1.160268957229 0.5550000000D+00 0.1000000000D+01 Atom N1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -1.160268957229 0.1725000000D+00 0.1000000000D+01 Atom N1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -1.160268957229 0.1654000000D+01 0.1000000000D+01 Atom N1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -1.160268957229 0.4690000000D+00 0.1000000000D+01 Atom N1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 -1.160268957229 0.1093000000D+01 0.1000000000D+01 Atom O2 Shell 11 S 7 bf 31 - 31 0.000000000000 0.000000000000 1.015235337575 0.1533000000D+05 0.5198089434D-03 0.2299000000D+04 0.4020256215D-02 0.5224000000D+03 0.2071282673D-01 0.1473000000D+03 0.8101055358D-01 0.4755000000D+02 0.2359629851D+00 0.1676000000D+02 0.4426534455D+00 0.6207000000D+01 0.3570644227D+00 Atom O2 Shell 12 S 6 bf 32 - 32 0.000000000000 0.000000000000 1.015235337575 0.5224000000D+03 -0.4421150084D-04 0.1473000000D+03 -0.1225910413D-02 0.4755000000D+02 -0.1055177248D-01 0.1676000000D+02 -0.6744526326D-01 0.6207000000D+01 -0.1711986073D+00 0.6882000000D+00 0.1073298561D+01 Atom O2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 1.015235337575 0.1752000000D+01 0.1000000000D+01 Atom O2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 1.015235337575 0.2384000000D+00 0.1000000000D+01 Atom O2 Shell 15 P 3 bf 35 - 37 0.000000000000 0.000000000000 1.015235337575 0.3446000000D+02 0.4116348957D-01 0.7749000000D+01 0.2577628359D+00 0.2280000000D+01 0.8024192744D+00 Atom O2 Shell 16 P 1 bf 38 - 40 0.000000000000 0.000000000000 1.015235337575 0.7156000000D+00 0.1000000000D+01 Atom O2 Shell 17 P 1 bf 41 - 43 0.000000000000 0.000000000000 1.015235337575 0.2140000000D+00 0.1000000000D+01 Atom O2 Shell 18 D 1 bf 44 - 48 0.000000000000 0.000000000000 1.015235337575 0.2314000000D+01 0.1000000000D+01 Atom O2 Shell 19 D 1 bf 49 - 53 0.000000000000 0.000000000000 1.015235337575 0.6450000000D+00 0.1000000000D+01 Atom O2 Shell 20 F 1 bf 54 - 60 0.000000000000 0.000000000000 1.015235337575 0.1428000000D+01 0.1000000000D+01 There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 16 symmetry adapted cartesian basis functions of B1 symmetry. There are 16 symmetry adapted cartesian basis functions of B2 symmetry. There are 26 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 14 symmetry adapted basis functions of B2 symmetry. 60 basis functions, 104 primitive gaussians, 70 cartesian basis functions 8 alpha electrons 7 beta electrons nuclear repulsion energy 25.7411581001 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 Wed Mar 27 04:24:24 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. NBasis= 60 RedAO= T EigKep= 6.01D-03 NBF= 26 6 14 14 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 26 6 14 14 Leave Link 302 at Wed Mar 27 04:24:24 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 27 04:24:24 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.72D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+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= -129.251997533034 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) Virtual (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) Leave Link 401 at Wed Mar 27 04:24:24 2019, MaxMem= 33554432 cpu: 0.2 (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=3678645. IVT= 34246 IEndB= 34246 NGot= 33554432 MDV= 32648561 LenX= 32648561 LenY= 32643220 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= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -129.254844804673 DIIS: error= 4.23D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -129.254844804673 IErMin= 1 ErrMin= 4.23D-02 ErrMax= 4.23D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-01 BMatP= 1.58D-01 IDIUse=3 WtCom= 5.77D-01 WtEn= 4.23D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.185 Goal= None Shift= 0.000 GapD= 0.185 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.24D-03 MaxDP=5.42D-02 OVMax= 4.40D-02 Cycle 2 Pass 1 IDiag 1: E= -129.270377478033 Delta-E= -0.015532673360 Rises=F Damp=T DIIS: error= 2.24D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -129.270377478033 IErMin= 2 ErrMin= 2.24D-02 ErrMax= 2.24D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-02 BMatP= 1.58D-01 IDIUse=3 WtCom= 7.76D-01 WtEn= 2.24D-01 Coeff-Com: -0.101D+01 0.201D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.782D+00 0.178D+01 Gap= 0.171 Goal= None Shift= 0.000 RMSDP=1.25D-03 MaxDP=2.30D-02 DE=-1.55D-02 OVMax= 2.64D-02 Cycle 3 Pass 1 IDiag 1: E= -129.286075364881 Delta-E= -0.015697886848 Rises=F Damp=F DIIS: error= 1.07D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -129.286075364881 IErMin= 3 ErrMin= 1.07D-02 ErrMax= 1.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-03 BMatP= 4.28D-02 IDIUse=3 WtCom= 8.93D-01 WtEn= 1.07D-01 Coeff-Com: -0.553D+00 0.103D+01 0.520D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.493D+00 0.922D+00 0.572D+00 Gap= 0.173 Goal= None Shift= 0.000 RMSDP=5.39D-04 MaxDP=1.70D-02 DE=-1.57D-02 OVMax= 1.91D-02 Cycle 4 Pass 1 IDiag 1: E= -129.288553153156 Delta-E= -0.002477788275 Rises=F Damp=F DIIS: error= 1.55D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -129.288553153156 IErMin= 4 ErrMin= 1.55D-03 ErrMax= 1.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-05 BMatP= 4.07D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.55D-02 Coeff-Com: -0.694D-01 0.126D+00 0.397D-01 0.904D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.683D-01 0.124D+00 0.391D-01 0.905D+00 Gap= 0.175 Goal= None Shift= 0.000 RMSDP=1.98D-04 MaxDP=7.06D-03 DE=-2.48D-03 OVMax= 6.73D-03 Cycle 5 Pass 1 IDiag 1: E= -129.288734477421 Delta-E= -0.000181324264 Rises=F Damp=F DIIS: error= 1.68D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -129.288734477421 IErMin= 4 ErrMin= 1.55D-03 ErrMax= 1.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-05 BMatP= 5.43D-05 IDIUse=3 WtCom= 1.96D-01 WtEn= 8.04D-01 Coeff-Com: 0.136D-01-0.220D-01-0.165D+00 0.131D-02 0.117D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.268D-02-0.431D-02-0.324D-01 0.257D-03 0.103D+01 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=1.41D-04 MaxDP=4.08D-03 DE=-1.81D-04 OVMax= 5.20D-03 Cycle 6 Pass 1 IDiag 1: E= -129.288828776252 Delta-E= -0.000094298831 Rises=F Damp=F DIIS: error= 4.03D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -129.288828776252 IErMin= 6 ErrMin= 4.03D-04 ErrMax= 4.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.66D-06 BMatP= 5.43D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.03D-03 Coeff-Com: 0.291D-01-0.557D-01 0.819D-01-0.174D+00-0.313D+00 0.143D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.290D-01-0.555D-01 0.815D-01-0.174D+00-0.312D+00 0.143D+01 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=1.01D-04 MaxDP=2.42D-03 DE=-9.43D-05 OVMax= 1.59D-03 Cycle 7 Pass 1 IDiag 1: E= -129.288893825125 Delta-E= -0.000065048873 Rises=F Damp=F DIIS: error= 4.71D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -129.288893825125 IErMin= 6 ErrMin= 4.03D-04 ErrMax= 4.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-06 BMatP= 9.66D-06 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.03D-03 Coeff-Com: -0.916D-02 0.181D-01-0.387D-01 0.183D+00-0.105D+00-0.406D+00 Coeff-Com: 0.136D+01 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: -0.913D-02 0.180D-01-0.386D-01 0.182D+00-0.104D+00-0.404D+00 Coeff: 0.136D+01 Gap= 0.176 Goal= None Shift= 0.000 RMSDP=3.99D-05 MaxDP=8.34D-04 DE=-6.50D-05 OVMax= 1.56D-03 Cycle 8 Pass 1 IDiag 1: E= -129.288908491963 Delta-E= -0.000014666839 Rises=F Damp=F DIIS: error= 3.10D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -129.288908491963 IErMin= 8 ErrMin= 3.10D-04 ErrMax= 3.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-06 BMatP= 4.11D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.10D-03 Coeff-Com: -0.153D-01 0.306D-01-0.103D+00 0.959D-01 0.395D+00-0.967D+00 Coeff-Com: -0.540D+00 0.210D+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: -0.153D-01 0.305D-01-0.103D+00 0.956D-01 0.393D+00-0.964D+00 Coeff: -0.539D+00 0.210D+01 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=6.36D-05 MaxDP=1.37D-03 DE=-1.47D-05 OVMax= 2.52D-03 Cycle 9 Pass 1 IDiag 1: E= -129.288918053741 Delta-E= -0.000009561778 Rises=F Damp=F DIIS: error= 4.77D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -129.288918053741 IErMin= 9 ErrMin= 4.77D-05 ErrMax= 4.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-08 BMatP= 1.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.355D-02-0.732D-02 0.403D-01-0.654D-01-0.114D+00 0.359D+00 Coeff-Com: 0.387D+00-0.117D+01 0.157D+01 Coeff: 0.355D-02-0.732D-02 0.403D-01-0.654D-01-0.114D+00 0.359D+00 Coeff: 0.387D+00-0.117D+01 0.157D+01 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=9.99D-06 MaxDP=3.69D-04 DE=-9.56D-06 OVMax= 3.58D-04 Cycle 10 Pass 1 IDiag 1: E= -129.288918164623 Delta-E= -0.000000110882 Rises=F Damp=F DIIS: error= 2.30D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -129.288918164623 IErMin=10 ErrMin= 2.30D-05 ErrMax= 2.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-08 BMatP= 7.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-02-0.225D-02 0.976D-02 0.264D-03-0.380D-01 0.692D-01 Coeff-Com: 0.181D-01-0.878D-01-0.151D+00 0.118D+01 Coeff: 0.109D-02-0.225D-02 0.976D-02 0.264D-03-0.380D-01 0.692D-01 Coeff: 0.181D-01-0.878D-01-0.151D+00 0.118D+01 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=2.92D-06 MaxDP=6.79D-05 DE=-1.11D-07 OVMax= 7.83D-05 Cycle 11 Pass 1 IDiag 1: E= -129.288918186621 Delta-E= -0.000000021998 Rises=F Damp=F DIIS: error= 3.10D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -129.288918186621 IErMin=11 ErrMin= 3.10D-06 ErrMax= 3.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-10 BMatP= 1.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-03-0.266D-03-0.848D-03-0.142D-02 0.514D-02-0.278D-03 Coeff-Com: -0.222D-01 0.263D-01 0.272D-01-0.261D+00 0.123D+01 Coeff: 0.147D-03-0.266D-03-0.848D-03-0.142D-02 0.514D-02-0.278D-03 Coeff: -0.222D-01 0.263D-01 0.272D-01-0.261D+00 0.123D+01 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=6.05D-07 MaxDP=2.34D-05 DE=-2.20D-08 OVMax= 2.34D-05 Cycle 12 Pass 1 IDiag 1: E= -129.288918186957 Delta-E= -0.000000000336 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -129.288918186957 IErMin=12 ErrMin= 1.01D-06 ErrMax= 1.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-11 BMatP= 2.67D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-04 0.341D-04 0.155D-03 0.140D-03-0.111D-02 0.655D-03 Coeff-Com: 0.527D-02-0.110D-01 0.817D-02 0.222D-01-0.264D+00 0.124D+01 Coeff: -0.187D-04 0.341D-04 0.155D-03 0.140D-03-0.111D-02 0.655D-03 Coeff: 0.527D-02-0.110D-01 0.817D-02 0.222D-01-0.264D+00 0.124D+01 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=1.84D-07 MaxDP=3.54D-06 DE=-3.36D-10 OVMax= 6.95D-06 Cycle 13 Pass 1 IDiag 1: E= -129.288918187041 Delta-E= -0.000000000085 Rises=F Damp=F DIIS: error= 9.63D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -129.288918187041 IErMin=13 ErrMin= 9.63D-08 ErrMax= 9.63D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-13 BMatP= 2.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-05 0.259D-05-0.247D-04 0.767D-05 0.110D-03-0.178D-03 Coeff-Com: -0.335D-03 0.998D-03-0.160D-02-0.388D-03 0.274D-01-0.155D+00 Coeff-Com: 0.113D+01 Coeff: -0.118D-05 0.259D-05-0.247D-04 0.767D-05 0.110D-03-0.178D-03 Coeff: -0.335D-03 0.998D-03-0.160D-02-0.388D-03 0.274D-01-0.155D+00 Coeff: 0.113D+01 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=1.86D-08 MaxDP=5.38D-07 DE=-8.47D-11 OVMax= 5.74D-07 Cycle 14 Pass 1 IDiag 1: E= -129.288918187042 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.50D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -129.288918187042 IErMin=14 ErrMin= 4.50D-09 ErrMax= 4.50D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-16 BMatP= 2.10D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.229D-06 0.413D-06 0.112D-05-0.679D-06-0.400D-05 0.465D-05 Coeff-Com: 0.227D-04-0.390D-04 0.100D-03-0.464D-04-0.231D-02 0.117D-01 Coeff-Com: -0.143D+00 0.113D+01 Coeff: -0.229D-06 0.413D-06 0.112D-05-0.679D-06-0.400D-05 0.465D-05 Coeff: 0.227D-04-0.390D-04 0.100D-03-0.464D-04-0.231D-02 0.117D-01 Coeff: -0.143D+00 0.113D+01 Gap= 0.177 Goal= None Shift= 0.000 RMSDP=7.18D-10 MaxDP=1.51D-08 DE=-2.56D-13 OVMax= 3.03D-08 SCF Done: E(ROHF) = -129.288918187 A.U. after 14 cycles NFock= 14 Conv=0.72D-09 -V/T= 2.0017 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 1.290717480597D+02 PE=-3.568073974224D+02 EE= 7.270557307564D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Wed Mar 27 04:24:25 2019, MaxMem= 33554432 cpu: 0.5 (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= 1.72D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+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 1.86D-04 Largest core mixing into a valence orbital is 3.10D-05 Largest valence mixing into a core orbital is 2.10D-04 Largest core mixing into a valence orbital is 4.18D-05 Range of M.O.s used for correlation: 3 60 NBasis= 60 NAE= 8 NBE= 7 NFC= 2 NFV= 0 NROrb= 58 NOA= 6 NOB= 5 NVA= 52 NVB= 53 Singles contribution to E2= -0.4646837633D-02 Leave Link 801 at Wed Mar 27 04:24:26 2019, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 6 LenV= 33264925 LASXX= 136955 LTotXX= 136955 LenRXX= 136955 LTotAB= 147430 MaxLAS= 864780 LenRXY= 864780 NonZer= 923244 LenScr= 1966080 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 2967815 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 6. (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= 5 LenV= 33264925 LASXX= 116060 LTotXX= 116060 LenRXX= 720650 LTotAB= 100102 MaxLAS= 720650 LenRXY= 100102 NonZer= 769370 LenScr= 1572864 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 2393616 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 5. (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 = 0.1343356689D-01 E2= -0.5343986489D-01 alpha-beta T2 = 0.8122320288D-01 E2= -0.2987192336D+00 beta-beta T2 = 0.1730004840D-01 E2= -0.5344735622D-01 ANorm= 0.1055597195D+01 E2 = -0.4102532924D+00 EUMP2 = -0.12969917147943D+03 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.12928891819D+03 E(PMP2)= -0.12969917148D+03 Leave Link 804 at Wed Mar 27 04:24:27 2019, MaxMem= 33554432 cpu: 1.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 2 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=3622503. 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= 1830 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= 86 NAB= 30 NAA= 15 NBB= 10. DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. MP4(R+Q)= -0.44715364D-03 Maximum subspace dimension= 5 Norm of the A-vectors is 8.0143958D-02 conv= 1.00D-05. RLE energy= -0.4013806510 E3= 0.94343820D-02 EROMP3= -0.12968973710D+03 E4(SDQ)= -0.11545947D-01 ROMP4(SDQ)= -0.12970128304D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.40117987 E(Corr)= -129.69009805 NORM(A)= 0.10524054D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 4.2579736D-01 conv= 1.00D-05. RLE energy= -0.3991041719 DE(Corr)= -0.39128035 E(CORR)= -129.68019853 Delta= 9.90D-03 NORM(A)= 0.10515583D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 3.2359679D-01 conv= 1.00D-05. RLE energy= -0.4042594304 DE(Corr)= -0.39529101 E(CORR)= -129.68420920 Delta=-4.01D-03 NORM(A)= 0.10541185D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 2.1729422D-01 conv= 1.00D-05. RLE energy= -0.4096211567 DE(Corr)= -0.39952341 E(CORR)= -129.68844160 Delta=-4.23D-03 NORM(A)= 0.10629788D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 6.4561412D-02 conv= 1.00D-05. RLE energy= -0.4092761842 DE(Corr)= -0.41139131 E(CORR)= -129.70030949 Delta=-1.19D-02 NORM(A)= 0.10619181D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 1.1262265D-02 conv= 1.00D-05. RLE energy= -0.4090740327 DE(Corr)= -0.40936649 E(CORR)= -129.69828468 Delta= 2.02D-03 NORM(A)= 0.10617835D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 2.0369489D-03 conv= 1.00D-05. RLE energy= -0.4090283308 DE(Corr)= -0.40903419 E(CORR)= -129.69795238 Delta= 3.32D-04 NORM(A)= 0.10618123D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 9.7198652D-04 conv= 1.00D-05. RLE energy= -0.4090458622 DE(Corr)= -0.40905327 E(CORR)= -129.69797146 Delta=-1.91D-05 NORM(A)= 0.10618144D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 3.5889917D-04 conv= 1.00D-05. RLE energy= -0.4090417601 DE(Corr)= -0.40903795 E(CORR)= -129.69795614 Delta= 1.53D-05 NORM(A)= 0.10618160D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 1.2850048D-04 conv= 1.00D-05. RLE energy= -0.4090425349 DE(Corr)= -0.40904249 E(CORR)= -129.69796068 Delta=-4.54D-06 NORM(A)= 0.10618151D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 5.1169113D-05 conv= 1.00D-05. RLE energy= -0.4090420449 DE(Corr)= -0.40904157 E(CORR)= -129.69795976 Delta= 9.22D-07 NORM(A)= 0.10618158D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 2.1826389D-05 conv= 1.00D-05. RLE energy= -0.4090423495 DE(Corr)= -0.40904244 E(CORR)= -129.69796063 Delta=-8.75D-07 NORM(A)= 0.10618158D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 9.6815337D-06 conv= 1.00D-05. RLE energy= -0.4090424937 DE(Corr)= -0.40904232 E(CORR)= -129.69796051 Delta= 1.23D-07 NORM(A)= 0.10618161D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 4.8753448D-06 conv= 1.00D-05. RLE energy= -0.4090424266 DE(Corr)= -0.40904242 E(CORR)= -129.69796061 Delta=-1.01D-07 NORM(A)= 0.10618162D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 2.5287377D-06 conv= 1.00D-05. RLE energy= -0.4090424683 DE(Corr)= -0.40904245 E(CORR)= -129.69796064 Delta=-3.16D-08 NORM(A)= 0.10618162D+01 CI/CC converged in 15 iterations to DelEn=-3.16D-08 Conv= 1.00D-07 ErrA1= 2.53D-06 Conv= 1.00D-05 Dominant configurations: *********************** Spin Case I J A B Value ABAB 7 6 9 8 -0.110964D+00 Largest amplitude= 1.11D-01 Time for triples= 53.15 seconds. T4(CCSD)= -0.20489867D-01 T5(CCSD)= 0.15096019D-02 CCSD(T)= -0.12971694091D+03 Discarding MO integrals. Leave Link 913 at Wed Mar 27 04:29:26 2019, MaxMem= 33554432 cpu: 60.1 (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 (SG) (SG) (SG) (SG) (SG) (?A) (?A) (?A) Virtual (?A) (SG) (?A) (?A) (SG) (SG) (?A) (?A) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI) (SG) (PI) (PI) (?B) (?B) (?B) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (SG) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -20.69882 -15.73382 -1.61239 -0.96293 -0.77537 Alpha occ. eigenvalues -- -0.69982 -0.65609 -0.41051 Alpha virt. eigenvalues -- 0.08930 0.37701 0.57043 0.60287 0.61423 Alpha virt. eigenvalues -- 0.70946 0.78663 0.81623 0.83345 1.13539 Alpha virt. eigenvalues -- 1.13551 1.34598 1.37258 1.40257 1.79435 Alpha virt. eigenvalues -- 1.79460 1.91660 2.28717 2.29611 2.52597 Alpha virt. eigenvalues -- 3.20494 3.23964 3.46921 4.00337 4.02058 Alpha virt. eigenvalues -- 4.12804 4.12809 4.13168 4.13168 4.32690 Alpha virt. eigenvalues -- 4.46865 4.46890 4.71702 4.76183 4.76242 Alpha virt. eigenvalues -- 5.12851 5.13028 5.21744 5.50074 5.50074 Alpha virt. eigenvalues -- 5.98785 5.98792 6.67982 6.67987 6.78631 Alpha virt. eigenvalues -- 6.91146 6.91437 7.38618 7.39815 7.52987 Alpha virt. eigenvalues -- 7.63965 13.99326 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -20.69882 -15.73382 -1.61239 -0.96293 -0.77537 1 1 N 1S 0.00031 0.97821 -0.12071 -0.15007 -0.08838 2 2S 0.00162 -0.00854 0.27000 0.40089 0.23826 3 3S -0.00013 0.04165 0.07194 0.11006 0.06664 4 4S -0.00113 0.00054 0.06204 0.21718 0.40929 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00022 0.00269 0.10694 -0.01909 -0.25878 8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00155 -0.00206 0.12012 -0.02668 -0.30357 11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ -0.00065 -0.00045 0.01169 -0.03720 -0.10251 14 8D 0 0.00029 0.00049 0.01841 0.00239 -0.01853 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 8D+2 0.00001 -0.00017 0.00021 -0.00035 -0.00059 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00048 -0.00087 0.02169 -0.00452 -0.01466 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 9D+2 0.00003 -0.00011 0.00146 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0.00000 0.00000 0.28966 41 7PX 0.00000 0.00000 0.11268 0.00000 0.00000 42 7PY 0.04682 0.00000 0.00000 0.19049 0.00000 43 7PZ 0.00000 0.02685 0.00000 0.00000 0.10612 44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 7PX 0.11273 42 7PY 0.00000 0.22791 43 7PZ 0.00000 0.00000 0.09759 44 8D 0 0.00000 0.00000 0.00000 0.00068 45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00028 46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 9D 0 0.00000 0.00000 0.00000 0.00071 0.00000 50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00043 51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 8D-1 0.00025 47 8D+2 0.00000 0.00000 48 8D-2 0.00000 0.00000 0.00000 49 9D 0 0.00000 0.00000 0.00000 0.00287 50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00254 51 9D-1 0.00032 0.00000 0.00000 0.00000 0.00000 52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 9D-1 0.00155 52 9D+2 0.00000 0.00001 53 9D-2 0.00000 0.00000 0.00000 54 10F 0 0.00000 0.00000 0.00000 0.00022 55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00010 56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 10F-1 0.00011 57 10F+2 0.00000 0.00000 58 10F-2 0.00000 0.00000 0.00000 59 10F+3 0.00000 0.00000 0.00000 0.00000 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 N 1S 1.96487 0.98243 0.98243 0.00000 2 2S 1.01567 0.50783 0.50783 0.00000 3 3S 0.23762 0.11881 0.11881 0.00000 4 4S 0.64760 0.32380 0.32380 0.00000 5 5PX 0.15372 0.07686 0.07686 0.00000 6 5PY 0.35285 0.28904 0.06381 0.22523 7 5PZ 0.35550 0.17775 0.17775 0.00000 8 6PX 0.32507 0.16253 0.16253 0.00000 9 6PY 0.60401 0.47357 0.13043 0.34314 10 6PZ 0.55808 0.27904 0.27904 0.00000 11 7PX 0.17967 0.08984 0.08984 0.00000 12 7PY 0.29209 0.23638 0.05571 0.18066 13 7PZ 0.10871 0.05436 0.05436 0.00000 14 8D 0 0.00924 0.00462 0.00462 0.00000 15 8D+1 0.00469 0.00234 0.00234 0.00000 16 8D-1 0.00461 0.00249 0.00212 0.00037 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 0.01746 0.00873 0.00873 0.00000 20 9D+1 0.03318 0.01659 0.01659 0.00000 21 9D-1 0.02810 0.01577 0.01232 0.00345 22 9D+2 0.00001 0.00001 0.00001 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 24 10F 0 0.00274 0.00137 0.00137 0.00000 25 10F+1 0.00286 0.00143 0.00143 0.00000 26 10F-1 0.00343 0.00196 0.00147 0.00050 27 10F+2 0.00001 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00001 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 31 2 O 1S 1.96299 0.98150 0.98150 0.00000 32 2S 1.02613 0.51306 0.51306 0.00000 33 3S 0.24470 0.12235 0.12235 0.00000 34 4S 0.54272 0.27136 0.27136 0.00000 35 5PX 0.32693 0.16346 0.16346 0.00000 36 5PY 0.48694 0.28970 0.19725 0.09245 37 5PZ 0.40236 0.20118 0.20118 0.00000 38 6PX 0.59796 0.29898 0.29898 0.00000 39 6PY 0.79988 0.45786 0.34203 0.11583 40 6PZ 0.67886 0.33943 0.33943 0.00000 41 7PX 0.35670 0.17835 0.17835 0.00000 42 7PY 0.41169 0.22307 0.18861 0.03446 43 7PZ 0.20356 0.10178 0.10178 0.00000 44 8D 0 0.00401 0.00200 0.00200 0.00000 45 8D+1 0.00168 0.00084 0.00084 0.00000 46 8D-1 0.00166 0.00106 0.00060 0.00046 47 8D+2 0.00000 0.00000 0.00000 0.00000 48 8D-2 0.00000 0.00000 0.00000 0.00000 49 9D 0 0.01524 0.00762 0.00762 0.00000 50 9D+1 0.01638 0.00819 0.00819 0.00000 51 9D-1 0.01340 0.00827 0.00513 0.00313 52 9D+2 0.00001 0.00000 0.00000 0.00000 53 9D-2 0.00000 0.00000 0.00000 0.00000 54 10F 0 0.00189 0.00095 0.00095 0.00000 55 10F+1 0.00115 0.00058 0.00058 0.00000 56 10F-1 0.00135 0.00084 0.00051 0.00033 57 10F+2 0.00000 0.00000 0.00000 0.00000 58 10F-2 0.00000 0.00000 0.00000 0.00000 59 10F+3 0.00000 0.00000 0.00000 0.00000 60 10F-3 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 N 6.525032 0.376760 2 O 0.376760 7.721449 Atomic-Atomic Spin Densities. 1 2 1 N 0.968730 -0.215382 2 O -0.215382 0.462033 Mulliken charges and spin densities: 1 2 1 N 0.098208 0.753349 2 O -0.098208 0.246651 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 N 0.098208 0.753349 2 O -0.098208 0.246651 Electronic spatial extent (au): = 41.0331 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3060 Tot= 0.3060 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.6082 YY= -10.6000 ZZ= -11.2171 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8669 YY= -0.1249 ZZ= -0.7420 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.2701 XYY= 0.0000 XXY= 0.0000 XXZ= 0.3010 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.6480 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.1573 YYYY= -8.2713 ZZZZ= -30.0912 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.5713 XXZZ= -5.7788 YYZZ= -6.6864 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.574115810010D+01 E-N=-3.568073974539D+02 KE= 1.290717480597D+02 Symmetry A1 KE= 1.184337577239D+02 Symmetry A2 KE= 3.583983388597D-36 Symmetry B1 KE= 3.925313300092D+00 Symmetry B2 KE= 6.712677035685D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.698819 29.199064 2 O -15.733822 22.138388 3 O -1.612386 2.810894 4 O -0.962931 2.809034 5 O -0.775365 2.259499 6 O -0.699819 2.136018 7 O -0.656091 1.962657 8 O -0.410510 2.440640 9 V 0.089302 1.983244 10 V 0.377011 0.984888 11 V 0.570433 1.312497 12 V 0.602868 1.487480 13 V 0.614226 1.603093 14 V 0.709455 1.704197 15 V 0.786626 1.706084 16 V 0.816225 1.966882 17 V 0.833450 3.613282 18 V 1.135387 1.618822 19 V 1.135514 1.617970 20 V 1.345975 2.071611 21 V 1.372583 2.083523 22 V 1.402572 2.769495 23 V 1.794347 2.365137 24 V 1.794599 2.365212 25 V 1.916598 3.604758 26 V 2.287167 3.097212 27 V 2.296108 3.089222 28 V 2.525969 4.064653 29 V 3.204943 7.162797 30 V 3.239644 7.251616 31 V 3.469206 6.926272 32 V 4.003367 8.555544 33 V 4.020579 8.599070 34 V 4.128045 4.986849 35 V 4.128085 4.990054 36 V 4.131675 4.904868 37 V 4.131677 4.904795 38 V 4.326903 9.575266 39 V 4.468649 6.507359 40 V 4.468899 6.482112 41 V 4.717015 7.610743 42 V 4.761834 6.654839 43 V 4.762416 6.656577 44 V 5.128513 6.577050 45 V 5.130277 6.565670 46 V 5.217436 7.274857 47 V 5.500735 6.460509 48 V 5.500736 6.460497 49 V 5.987847 7.092001 50 V 5.987916 7.092543 51 V 6.679820 9.265855 52 V 6.679870 9.266005 53 V 6.786306 11.295600 54 V 6.911457 9.550023 55 V 6.914367 9.548705 56 V 7.386179 8.911128 57 V 7.398152 8.906256 58 V 7.529868 20.685399 59 V 7.639648 12.270141 60 V 13.993261 33.337142 Total kinetic energy from orbitals= 1.315123884128D+02 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 O(17) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -1.019711 2.016596 -0.996885 2 Atom -0.673816 1.249526 -0.575710 -------------------------------------------------------- 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 -1.0197 -39.328 -14.033 -13.118 1.0000 0.0000 0.0000 1 N(14) Bbb -0.9969 -38.448 -13.719 -12.825 0.0000 0.0000 1.0000 Bcc 2.0166 77.776 27.752 25.943 0.0000 1.0000 0.0000 Baa -0.6738 48.757 17.398 16.264 1.0000 0.0000 0.0000 2 O(17) Bbb -0.5757 41.658 14.865 13.896 0.0000 0.0000 1.0000 Bcc 1.2495 -90.415 -32.262 -30.159 0.0000 1.0000 0.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Mar 27 04:29:26 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\N1O1(2)\LOOS\27-Mar-2019\ 0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,2\N\O,1,1.15122729\\Ve rsion=ES64L-G09RevD.01\HF=-129.2889182\MP2=-129.6991715\MP3=-129.68973 71\PUHF=-129.2889182\PMP2-0=-129.6991715\MP4SDQ=-129.701283\CCSD=-129. 6979606\CCSD(T)=-129.7169409\RMSD=7.178e-10\PG=C*V [C*(N1O1)]\\@ I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 1 minutes 3.5 seconds. File lengths (MBytes): RWF= 99 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 04:29:26 2019.