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/41496/Gau-39996.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39997. 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 00:02:29 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 Tue Mar 26 00:02:29 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 Tue Mar 26 00:02:29 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: 4 primitive shells out of 44 were deleted. AO basis set (Overlap normalization): Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -1.160268957229 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 -1.160268957229 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 -1.160268957229 0.2248000000D+00 0.1000000000D+01 Atom N1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 -1.160268957229 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 -1.160268957229 0.2185000000D+00 0.1000000000D+01 Atom N1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 -1.160268957229 0.8170000000D+00 0.1000000000D+01 Atom O2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 1.015235337575 0.1172000000D+05 0.7118644339D-03 0.1759000000D+04 0.5485201992D-02 0.4008000000D+03 0.2790992963D-01 0.1137000000D+03 0.1051332075D+00 0.3703000000D+02 0.2840024898D+00 0.1327000000D+02 0.4516739459D+00 0.5025000000D+01 0.2732081255D+00 Atom O2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 1.015235337575 0.1172000000D+05 0.7690300460D-05 0.4008000000D+03 0.3134845790D-03 0.1137000000D+03 -0.2966148530D-02 0.3703000000D+02 -0.1087535430D-01 0.1327000000D+02 -0.1207538168D+00 0.5025000000D+01 -0.1062752639D+00 0.1013000000D+01 0.1095975478D+01 Atom O2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 1.015235337575 0.3023000000D+00 0.1000000000D+01 Atom O2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 1.015235337575 0.1770000000D+02 0.6267916628D-01 0.3854000000D+01 0.3335365659D+00 0.1046000000D+01 0.7412396416D+00 Atom O2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 1.015235337575 0.2753000000D+00 0.1000000000D+01 Atom O2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 1.015235337575 0.1185000000D+01 0.1000000000D+01 There are 16 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 14 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 28 basis functions, 66 primitive gaussians, 30 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 Tue Mar 26 00:02:29 2019, MaxMem= 33554432 cpu: 0.0 (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= 28 RedAO= T EigKep= 2.90D-02 NBF= 14 2 6 6 NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 6 6 Leave Link 302 at Tue Mar 26 00:02:29 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 00:02:29 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.19D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+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= -129.203921606914 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) (SG) (DLTA) (DLTA) (PI) (PI) (SG) Leave Link 401 at Tue Mar 26 00:02:29 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=941773. IVT= 21702 IEndB= 21702 NGot= 33554432 MDV= 33485505 LenX= 33485505 LenY= 33484164 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= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -129.235641222258 DIIS: error= 5.02D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -129.235641222258 IErMin= 1 ErrMin= 5.02D-02 ErrMax= 5.02D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-02 BMatP= 4.71D-02 IDIUse=3 WtCom= 4.98D-01 WtEn= 5.02D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.192 Goal= None Shift= 0.000 GapD= 0.192 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.51D-03 MaxDP=3.60D-02 OVMax= 4.05D-02 Cycle 2 Pass 1 IDiag 1: E= -129.243577385653 Delta-E= -0.007936163396 Rises=F Damp=T DIIS: error= 2.69D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -129.243577385653 IErMin= 2 ErrMin= 2.69D-02 ErrMax= 2.69D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-02 BMatP= 4.71D-02 IDIUse=3 WtCom= 7.31D-01 WtEn= 2.69D-01 Coeff-Com: -0.926D+00 0.193D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.677D+00 0.168D+01 Gap= 0.179 Goal= None Shift= 0.000 RMSDP=2.20D-03 MaxDP=2.12D-02 DE=-7.94D-03 OVMax= 2.15D-02 Cycle 3 Pass 1 IDiag 1: E= -129.252028249156 Delta-E= -0.008450863502 Rises=F Damp=F DIIS: error= 7.20D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -129.252028249156 IErMin= 3 ErrMin= 7.20D-03 ErrMax= 7.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-03 BMatP= 1.25D-02 IDIUse=3 WtCom= 9.28D-01 WtEn= 7.20D-02 Coeff-Com: -0.540D+00 0.100D+01 0.540D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.501D+00 0.928D+00 0.573D+00 Gap= 0.180 Goal= None Shift= 0.000 RMSDP=8.52D-04 MaxDP=1.08D-02 DE=-8.45D-03 OVMax= 9.57D-03 Cycle 4 Pass 1 IDiag 1: E= -129.253300866083 Delta-E= -0.001272616928 Rises=F Damp=F DIIS: error= 1.83D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -129.253300866083 IErMin= 4 ErrMin= 1.83D-03 ErrMax= 1.83D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-05 BMatP= 2.06D-03 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.83D-02 Coeff-Com: 0.140D-01-0.263D-01-0.191D+00 0.120D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.137D-01-0.259D-01-0.187D+00 0.120D+01 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=4.01D-04 MaxDP=5.31D-03 DE=-1.27D-03 OVMax= 4.28D-03 Cycle 5 Pass 1 IDiag 1: E= -129.253452539623 Delta-E= -0.000151673539 Rises=F Damp=F DIIS: error= 1.25D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -129.253452539623 IErMin= 5 ErrMin= 1.25D-03 ErrMax= 1.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-05 BMatP= 6.04D-05 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.25D-02 Coeff-Com: -0.167D-02 0.794D-02-0.169D+00 0.838D-01 0.108D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.164D-02 0.784D-02-0.167D+00 0.828D-01 0.108D+01 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=2.61D-04 MaxDP=3.05D-03 DE=-1.52D-04 OVMax= 2.28D-03 Cycle 6 Pass 1 IDiag 1: E= -129.253527569104 Delta-E= -0.000075029482 Rises=F Damp=F DIIS: error= 7.40D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -129.253527569104 IErMin= 6 ErrMin= 7.40D-04 ErrMax= 7.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.90D-06 BMatP= 4.45D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.40D-03 Coeff-Com: -0.125D-01 0.254D-01-0.326D-01 0.105D+00-0.431D+00 0.135D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.124D-01 0.252D-01-0.324D-01 0.104D+00-0.427D+00 0.134D+01 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=1.59D-04 MaxDP=2.27D-03 DE=-7.50D-05 OVMax= 1.89D-03 Cycle 7 Pass 1 IDiag 1: E= -129.253556849515 Delta-E= -0.000029280411 Rises=F Damp=F DIIS: error= 4.95D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -129.253556849515 IErMin= 7 ErrMin= 4.95D-04 ErrMax= 4.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-06 BMatP= 9.90D-06 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.95D-03 Coeff-Com: 0.200D-02-0.403D-02-0.115D-02 0.326D-01-0.107D+00-0.105D+01 Coeff-Com: 0.212D+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: 0.199D-02-0.401D-02-0.114D-02 0.325D-01-0.106D+00-0.104D+01 Coeff: 0.212D+01 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=2.09D-04 MaxDP=3.07D-03 DE=-2.93D-05 OVMax= 2.74D-03 Cycle 8 Pass 1 IDiag 1: E= -129.253575506544 Delta-E= -0.000018657029 Rises=F Damp=F DIIS: error= 1.16D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -129.253575506544 IErMin= 8 ErrMin= 1.16D-04 ErrMax= 1.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-07 BMatP= 3.37D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03 Coeff-Com: 0.120D-02-0.192D-02-0.147D-01-0.303D-01 0.432D+00-0.138D+00 Coeff-Com: -0.103D+01 0.178D+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: 0.119D-02-0.191D-02-0.147D-01-0.303D-01 0.431D+00-0.138D+00 Coeff: -0.103D+01 0.178D+01 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=6.00D-05 MaxDP=8.77D-04 DE=-1.87D-05 OVMax= 1.01D-03 Cycle 9 Pass 1 IDiag 1: E= -129.253576791015 Delta-E= -0.000001284470 Rises=F Damp=F DIIS: error= 1.51D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -129.253576791015 IErMin= 9 ErrMin= 1.51D-05 ErrMax= 1.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-09 BMatP= 1.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.707D-03 0.129D-02 0.305D-02 0.763D-02-0.109D+00 0.157D+00 Coeff-Com: 0.630D-01-0.465D+00 0.134D+01 Coeff: -0.707D-03 0.129D-02 0.305D-02 0.763D-02-0.109D+00 0.157D+00 Coeff: 0.630D-01-0.465D+00 0.134D+01 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=5.66D-06 MaxDP=5.80D-05 DE=-1.28D-06 OVMax= 9.92D-05 Cycle 10 Pass 1 IDiag 1: E= -129.253576809609 Delta-E= -0.000000018594 Rises=F Damp=F DIIS: error= 7.47D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -129.253576809609 IErMin=10 ErrMin= 7.47D-06 ErrMax= 7.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-09 BMatP= 3.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.246D-04-0.237D-04-0.798D-03-0.181D-02 0.201D-01-0.299D-01 Coeff-Com: -0.255D-01 0.104D+00-0.326D+00 0.126D+01 Coeff: 0.246D-04-0.237D-04-0.798D-03-0.181D-02 0.201D-01-0.299D-01 Coeff: -0.255D-01 0.104D+00-0.326D+00 0.126D+01 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=4.19D-06 MaxDP=5.78D-05 DE=-1.86D-08 OVMax= 5.55D-05 Cycle 11 Pass 1 IDiag 1: E= -129.253576813832 Delta-E= -0.000000004223 Rises=F Damp=F DIIS: error= 4.09D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -129.253576813832 IErMin=11 ErrMin= 4.09D-07 ErrMax= 4.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-12 BMatP= 1.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-04 0.321D-04 0.136D-03 0.251D-03-0.304D-02 0.494D-02 Coeff-Com: 0.399D-02-0.153D-01 0.433D-01-0.165D+00 0.113D+01 Coeff: -0.188D-04 0.321D-04 0.136D-03 0.251D-03-0.304D-02 0.494D-02 Coeff: 0.399D-02-0.153D-01 0.433D-01-0.165D+00 0.113D+01 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=3.11D-07 MaxDP=4.61D-06 DE=-4.22D-09 OVMax= 3.87D-06 Cycle 12 Pass 1 IDiag 1: E= -129.253576813848 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -129.253576813848 IErMin=12 ErrMin= 1.04D-07 ErrMax= 1.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-13 BMatP= 4.42D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D-06 0.553D-07 0.117D-04 0.167D-04-0.327D-03 0.529D-03 Coeff-Com: 0.322D-03-0.172D-02 0.610D-02-0.339D-01-0.377D-01 0.107D+01 Coeff: -0.199D-06 0.553D-07 0.117D-04 0.167D-04-0.327D-03 0.529D-03 Coeff: 0.322D-03-0.172D-02 0.610D-02-0.339D-01-0.377D-01 0.107D+01 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=5.31D-08 MaxDP=7.06D-07 DE=-1.68D-11 OVMax= 6.47D-07 Cycle 13 Pass 1 IDiag 1: E= -129.253576813850 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 8.00D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -129.253576813850 IErMin=13 ErrMin= 8.00D-09 ErrMax= 8.00D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-15 BMatP= 2.85D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.236D-06 0.467D-06-0.268D-06 0.138D-05 0.129D-04-0.290D-04 Coeff-Com: -0.201D-04 0.105D-03-0.472D-03 0.456D-02 0.119D-01-0.249D+00 Coeff-Com: 0.123D+01 Coeff: -0.236D-06 0.467D-06-0.268D-06 0.138D-05 0.129D-04-0.290D-04 Coeff: -0.201D-04 0.105D-03-0.472D-03 0.456D-02 0.119D-01-0.249D+00 Coeff: 0.123D+01 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=3.40D-09 MaxDP=4.49D-08 DE=-1.08D-12 OVMax= 4.63D-08 SCF Done: E(ROHF) = -129.253576814 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0013 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 1.290827727110D+02 PE=-3.567790576130D+02 EE= 7.270154998808D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Tue Mar 26 00:02:30 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 ExpMin= 2.19D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+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 1.00D-04 Largest core mixing into a valence orbital is 4.81D-05 Largest valence mixing into a core orbital is 1.25D-04 Largest core mixing into a valence orbital is 6.18D-05 Range of M.O.s used for correlation: 3 28 NBasis= 28 NAE= 8 NBE= 7 NFC= 2 NFV= 0 NROrb= 26 NOA= 6 NOB= 5 NVA= 20 NVB= 21 Singles contribution to E2= -0.4160041077D-02 Leave Link 801 at Tue Mar 26 00:02:30 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= 2 MOrb= 6 LenV= 33372079 LASXX= 10883 LTotXX= 10883 LenRXX= 10883 LTotAB= 13266 MaxLAS= 72540 LenRXY= 72540 NonZer= 79092 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 804319 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= 33372079 LASXX= 9480 LTotXX= 9480 LenRXX= 60450 LTotAB= 6802 MaxLAS= 60450 LenRXY= 6802 NonZer= 65910 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 788148 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 = 0.1164649556D-01 E2= -0.4285845264D-01 alpha-beta T2 = 0.7231272061D-01 E2= -0.2358916553D+00 beta-beta T2 = 0.1615271280D-01 E2= -0.4669123830D-01 ANorm= 0.1049805004D+01 E2 = -0.3296013873D+00 EUMP2 = -0.12958317820116D+03 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.12925357681D+03 E(PMP2)= -0.12958317820D+03 Leave Link 804 at Tue Mar 26 00:02:30 2019, MaxMem= 33554432 cpu: 0.2 (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=905695. 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= 406 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)= -0.90202846D-03 Maximum subspace dimension= 5 Norm of the A-vectors is 6.2181921D-02 conv= 1.00D-05. RLE energy= -0.3243869295 E3= 0.61621009D-02 EROMP3= -0.12957701610D+03 E4(SDQ)= -0.11794096D-01 ROMP4(SDQ)= -0.12958881020D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.32430017 E(Corr)= -129.57787698 NORM(A)= 0.10477713D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 4.0389128D-01 conv= 1.00D-05. RLE energy= -0.3231005236 DE(Corr)= -0.31735162 E(CORR)= -129.57092843 Delta= 6.95D-03 NORM(A)= 0.10471761D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 3.2758367D-01 conv= 1.00D-05. RLE energy= -0.3277028609 DE(Corr)= -0.32004402 E(CORR)= -129.57362084 Delta=-2.69D-03 NORM(A)= 0.10496188D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 2.0923030D-01 conv= 1.00D-05. RLE energy= -0.3348675119 DE(Corr)= -0.32444240 E(CORR)= -129.57801921 Delta=-4.40D-03 NORM(A)= 0.10610997D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 1.1419726D-01 conv= 1.00D-05. RLE energy= -0.3330181045 DE(Corr)= -0.33713194 E(CORR)= -129.59070876 Delta=-1.27D-02 NORM(A)= 0.10570613D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 5.2629025D-03 conv= 1.00D-05. RLE energy= -0.3329069613 DE(Corr)= -0.33284470 E(CORR)= -129.58642152 Delta= 4.29D-03 NORM(A)= 0.10571970D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 1.7532595D-03 conv= 1.00D-05. RLE energy= -0.3328919975 DE(Corr)= -0.33290167 E(CORR)= -129.58647849 Delta=-5.70D-05 NORM(A)= 0.10572193D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 7.4744246D-04 conv= 1.00D-05. RLE energy= -0.3329040336 DE(Corr)= -0.33290729 E(CORR)= -129.58648410 Delta=-5.62D-06 NORM(A)= 0.10572225D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 2.9056722D-04 conv= 1.00D-05. RLE energy= -0.3329012958 DE(Corr)= -0.33290006 E(CORR)= -129.58647688 Delta= 7.22D-06 NORM(A)= 0.10572214D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 1.1245738D-04 conv= 1.00D-05. RLE energy= -0.3329034691 DE(Corr)= -0.33290190 E(CORR)= -129.58647872 Delta=-1.84D-06 NORM(A)= 0.10572227D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 4.4248878D-05 conv= 1.00D-05. RLE energy= -0.3329023793 DE(Corr)= -0.33290201 E(CORR)= -129.58647882 Delta=-1.02D-07 NORM(A)= 0.10572231D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 2.0116349D-05 conv= 1.00D-05. RLE energy= -0.3329028694 DE(Corr)= -0.33290278 E(CORR)= -129.58647960 Delta=-7.76D-07 NORM(A)= 0.10572230D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 1.1005850D-05 conv= 1.00D-05. RLE energy= -0.3329026077 DE(Corr)= -0.33290254 E(CORR)= -129.58647936 Delta= 2.39D-07 NORM(A)= 0.10572229D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 4.8874488D-06 conv= 1.00D-05. RLE energy= -0.3329025139 DE(Corr)= -0.33290259 E(CORR)= -129.58647941 Delta=-4.94D-08 NORM(A)= 0.10572227D+01 CI/CC converged in 14 iterations to DelEn=-4.94D-08 Conv= 1.00D-07 ErrA1= 4.89D-06 Conv= 1.00D-05 Dominant configurations: *********************** Spin Case I J A B Value ABAB 7 6 9 8 -0.120428D+00 Largest amplitude= 1.20D-01 Time for triples= 7.23 seconds. T4(CCSD)= -0.12996301D-01 T5(CCSD)= 0.14333575D-02 CCSD(T)= -0.12959804235D+03 Discarding MO integrals. Leave Link 913 at Tue Mar 26 00:03:00 2019, MaxMem= 33554432 cpu: 11.4 (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 (SG) (SG) (SG) (SG) (SG) (?A) (?A) (?A) Virtual (?A) (SG) (?A) (?A) (SG) (SG) (SG) (?A) (?A) (?B) (?B) (PI) (PI) (?B) (SG) (DLTA) (DLTA) (PI) (PI) (SG) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -20.69892 -15.73463 -1.61461 -0.96018 -0.77225 Alpha occ. eigenvalues -- -0.69496 -0.65203 -0.40644 Alpha virt. eigenvalues -- 0.09812 0.50954 0.86857 0.92486 0.95746 Alpha virt. eigenvalues -- 1.00222 1.11761 1.17371 1.21222 1.90657 Alpha virt. eigenvalues -- 1.90658 1.94020 1.97143 1.98525 2.82357 Alpha virt. eigenvalues -- 2.90669 2.90679 3.49380 3.50291 3.87786 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -20.69892 -15.73463 -1.61461 -0.96018 -0.77225 1 1 N 1S 0.00013 0.99735 -0.12154 0.15222 -0.09516 2 2S -0.00026 0.01456 0.26856 -0.37361 0.18477 3 3S 0.00262 -0.00172 0.12245 -0.34550 0.47917 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PZ -0.00019 0.00267 0.19905 0.02741 -0.47079 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00142 0.00004 0.01951 0.04663 -0.17440 10 6D 0 -0.00051 0.00100 0.03476 0.00116 -0.03445 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 0.00003 -0.00024 0.00140 0.00095 -0.00096 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 O 1S 0.99720 -0.00029 -0.17971 -0.13345 -0.02270 16 2S 0.01545 0.00010 0.38702 0.29808 0.03901 17 3S -0.00539 -0.00114 0.33815 0.42997 0.11296 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 4PZ -0.00194 0.00034 -0.17081 0.32474 0.40286 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 5PZ 0.00196 0.00121 -0.05454 0.16442 0.24886 24 6D 0 0.00027 -0.00068 0.02116 -0.02063 -0.02064 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 6D+2 -0.00016 0.00004 0.00086 -0.00121 -0.00016 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O V V Eigenvalues -- -0.69496 -0.65203 -0.40644 0.09812 0.50954 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.07952 2 2S 0.00000 0.00000 0.00000 0.00000 -0.02983 3 3S 0.00000 0.00000 0.00000 0.00000 -2.06744 4 4PX 0.00000 0.34122 0.00000 0.48300 0.00000 5 4PY 0.31169 0.00000 0.62827 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 -0.17436 7 5PX 0.00000 0.21126 0.00000 0.63544 0.00000 8 5PY 0.15740 0.00000 0.48697 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 -1.96169 10 6D 0 0.00000 0.00000 0.00000 0.00000 -0.01079 11 6D+1 0.00000 0.05431 0.00000 -0.00730 0.00000 12 6D-1 0.04471 0.00000 -0.00788 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00156 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 O 1S 0.00000 0.00000 0.00000 0.00000 -0.11575 16 2S 0.00000 0.00000 0.00000 0.00000 0.16705 17 3S 0.00000 0.00000 0.00000 0.00000 2.16735 18 4PX 0.00000 0.50321 0.00000 -0.40306 0.00000 19 4PY 0.55608 0.00000 -0.40333 0.00000 0.00000 20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.22370 21 5PX 0.00000 0.33746 0.00000 -0.50085 0.00000 22 5PY 0.35419 0.00000 -0.38194 0.00000 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.00000 -1.32599 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.02827 25 6D+1 0.00000 -0.03616 0.00000 -0.01068 0.00000 26 6D-1 -0.02950 0.00000 -0.01060 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00127 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.86857 0.92486 0.95746 1.00222 1.11761 1 1 N 1S 0.00000 0.00000 -0.01116 0.05539 0.02772 2 2S 0.00000 0.00000 0.25504 -1.55040 0.18165 3 3S 0.00000 0.00000 -0.00064 1.86120 0.83031 4 4PX 0.00000 -0.97397 0.00000 0.00000 0.00000 5 4PY -0.91873 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.99183 0.13510 -0.20694 7 5PX 0.00000 1.04014 0.00000 0.00000 0.00000 8 5PY 1.13188 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 -0.92933 0.17283 0.56425 10 6D 0 0.00000 0.00000 -0.06567 0.00919 0.26916 11 6D+1 0.00000 -0.07193 0.00000 0.00000 0.00000 12 6D-1 -0.05932 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 -0.00409 0.00611 0.00037 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 O 1S 0.00000 0.00000 0.04832 0.01572 0.02956 16 2S 0.00000 0.00000 -0.14318 -0.23535 -0.09482 17 3S 0.00000 0.00000 0.30233 -0.33281 -0.70319 18 4PX 0.00000 -0.18260 0.00000 0.00000 0.00000 19 4PY -0.18279 0.00000 0.00000 0.00000 0.00000 20 4PZ 0.00000 0.00000 0.11693 -0.17437 -0.86371 21 5PX 0.00000 0.03023 0.00000 0.00000 0.00000 22 5PY -0.06691 0.00000 0.00000 0.00000 0.00000 23 5PZ 0.00000 0.00000 0.49660 0.24063 1.46190 24 6D 0 0.00000 0.00000 0.12953 -0.08886 -0.04530 25 6D+1 0.00000 0.05869 0.00000 0.00000 0.00000 26 6D-1 0.04871 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 -0.00026 0.00149 -0.00131 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 1.17371 1.21222 1.90657 1.90658 1.94020 1 1 N 1S 0.00000 0.00000 0.00001 0.00000 0.00000 2 2S 0.00000 0.00000 0.03208 0.00000 0.00000 3 3S 0.00000 0.00000 -0.15441 0.00000 0.00000 4 4PX 0.00000 0.23753 0.00000 0.00000 0.00000 5 4PY 0.16302 0.00000 0.00000 0.00000 -0.14370 6 4PZ 0.00000 0.00000 -0.00288 0.00000 0.00000 7 5PX 0.00000 -0.63009 0.00000 0.00000 0.00000 8 5PY -0.61855 0.00000 0.00000 0.00000 0.18250 9 5PZ 0.00000 0.00000 -0.08753 0.00000 0.00000 10 6D 0 0.00000 0.00000 -0.01034 0.00000 0.00000 11 6D+1 0.00000 -0.08711 0.00000 0.00000 0.00000 12 6D-1 -0.07682 0.00000 0.00000 0.00000 0.88100 13 6D+2 0.00000 0.00000 0.96326 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.96445 0.00000 15 2 O 1S 0.00000 0.00000 0.00015 0.00000 0.00000 16 2S 0.00000 0.00000 -0.09201 0.00000 0.00000 17 3S 0.00000 0.00000 0.21056 0.00000 0.00000 18 4PX 0.00000 -0.93415 0.00000 0.00000 0.00000 19 4PY -0.90778 0.00000 0.00000 0.00000 -0.20038 20 4PZ 0.00000 0.00000 0.00566 0.00000 0.00000 21 5PX 0.00000 1.26322 0.00000 0.00000 0.00000 22 5PY 1.29617 0.00000 0.00000 0.00000 -0.18125 23 5PZ 0.00000 0.00000 -0.07792 0.00000 0.00000 24 6D 0 0.00000 0.00000 -0.00223 0.00000 0.00000 25 6D+1 0.00000 0.02757 0.00000 0.00000 0.00000 26 6D-1 0.02748 0.00000 0.00000 0.00000 -0.30482 27 6D+2 0.00000 0.00000 0.18773 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.18778 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 1.97143 1.98525 2.82357 2.90669 2.90679 1 1 N 1S 0.00000 0.00734 -0.05052 0.00000 0.00053 2 2S 0.00000 0.46048 -0.27563 0.00000 0.00003 3 3S 0.00000 -3.05437 0.99721 0.00000 0.00262 4 4PX -0.16403 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 -0.10658 0.11690 0.00000 -0.00091 7 5PX 0.18080 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00000 -1.79004 0.81237 0.00000 0.00053 10 6D 0 0.00000 -0.25212 1.21822 0.00000 -0.00430 11 6D+1 0.87903 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 -0.04701 -0.00343 0.00000 -0.28115 14 6D-2 0.00000 0.00000 0.00000 -0.28115 0.00000 15 2 O 1S 0.00000 -0.00986 0.03252 0.00000 -0.00017 16 2S 0.00000 -1.88925 -0.51231 0.00000 0.00910 17 3S 0.00000 4.39176 -0.80743 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0.41757 0.00000 7 5PX 0.28248 0.14124 0.14124 0.00000 8 5PY 0.45478 0.35769 0.09709 0.26060 9 5PZ 0.20050 0.10025 0.10025 0.00000 10 6D 0 0.02745 0.01372 0.01372 0.00000 11 6D+1 0.02814 0.01407 0.01407 0.00000 12 6D-1 0.02496 0.01322 0.01174 0.00148 13 6D+2 0.00001 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 O 1S 1.99898 0.99949 0.99949 0.00000 16 2S 0.88568 0.44284 0.44284 0.00000 17 3S 0.93385 0.46693 0.46693 0.00000 18 4PX 0.75052 0.37526 0.37526 0.00000 19 4PY 1.06993 0.62871 0.44122 0.18749 20 4PZ 0.91387 0.45693 0.45693 0.00000 21 5PX 0.53885 0.26943 0.26943 0.00000 22 5PY 0.63506 0.35078 0.28428 0.06650 23 5PZ 0.37615 0.18807 0.18807 0.00000 24 6D 0 0.01383 0.00692 0.00692 0.00000 25 6D+1 0.00999 0.00500 0.00500 0.00000 26 6D-1 0.00870 0.00528 0.00342 0.00186 27 6D+2 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 N 6.494001 0.370580 2 O 0.370580 7.764840 Atomic-Atomic Spin Densities. 1 2 1 N 0.951416 -0.207259 2 O -0.207259 0.463102 Mulliken charges and spin densities: 1 2 1 N 0.135419 0.744157 2 O -0.135419 0.255843 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 N 0.135419 0.744157 2 O -0.135419 0.255843 Electronic spatial extent (au): = 40.8796 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3516 Tot= 0.3516 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.4924 YY= -10.4884 ZZ= -11.2380 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9138 YY= -0.0821 ZZ= -0.8317 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.0959 XYY= 0.0000 XXY= 0.0000 XXZ= 0.2969 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.6278 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6.7105 YYYY= -7.7613 ZZZZ= -29.4713 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.4120 XXZZ= -5.6317 YYZZ= -6.4559 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.574115810010D+01 E-N=-3.567790575994D+02 KE= 1.290827727110D+02 Symmetry A1 KE= 1.184458362706D+02 Symmetry A2 KE= 1.221529105498D-36 Symmetry B1 KE= 3.932059455610D+00 Symmetry B2 KE= 6.704876984746D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.698916 29.205130 2 O -15.734631 22.139835 3 O -1.614606 2.817170 4 O -0.960183 2.794853 5 O -0.772249 2.265929 6 O -0.694959 2.129779 7 O -0.652034 1.966030 8 O -0.406444 2.445320 9 V 0.098118 2.065146 10 V 0.509538 1.843038 11 V 0.868575 2.577819 12 V 0.924862 2.849835 13 V 0.957460 3.313031 14 V 1.002216 2.945759 15 V 1.117608 3.539503 16 V 1.173710 3.373382 17 V 1.212216 3.617823 18 V 1.906567 2.849989 19 V 1.906576 2.846544 20 V 1.940196 3.158756 21 V 1.971429 3.183309 22 V 1.985255 4.006213 23 V 2.823568 4.875284 24 V 2.906692 4.203362 25 V 2.906794 4.203407 26 V 3.493803 4.832260 27 V 3.502907 4.829348 28 V 3.877861 6.130495 Total kinetic energy from orbitals= 1.315280926237D+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 -0.981762 1.937119 -0.955358 2 Atom -0.663605 1.228628 -0.565023 -------------------------------------------------------- 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 -0.9818 -37.864 -13.511 -12.630 1.0000 0.0000 0.0000 1 N(14) Bbb -0.9554 -36.846 -13.148 -12.291 0.0000 0.0000 1.0000 Bcc 1.9371 74.710 26.659 24.921 0.0000 1.0000 0.0000 Baa -0.6636 48.018 17.134 16.017 1.0000 0.0000 0.0000 2 O(17) Bbb -0.5650 40.885 14.589 13.638 0.0000 0.0000 1.0000 Bcc 1.2286 -88.903 -31.723 -29.655 0.0000 1.0000 0.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Mar 26 00:03:00 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\N1O1(2)\LOOS\26-Mar-2019 \0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\N\O,1,1.15122729\\V ersion=ES64L-G09RevD.01\HF=-129.2535768\MP2=-129.5831782\MP3=-129.5770 161\PUHF=-129.2535768\PMP2-0=-129.5831782\MP4SDQ=-129.5888102\CCSD=-12 9.5864794\CCSD(T)=-129.5980423\RMSD=3.404e-09\PG=C*V [C*(N1O1)]\\@ NATURE GIVES TO EVERY TIME AND SEASON SOME BEAUTY OF ITS OWN. --DICKENS Job cpu time: 0 days 0 hours 0 minutes 12.8 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 26 00:03:00 2019.