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/42958/Gau-110161.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 110162. 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 19:16:11 2019, MaxMem= 13421772800 cpu: 1.7 (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 Thu Apr 4 19:16:11 2019, MaxMem= 13421772800 cpu: 1.1 (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 Thu Apr 4 19:16:11 2019, MaxMem= 13421772800 cpu: 0.3 (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: 4 primitive shells out of 50 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 S 1 bf 4 - 4 0.000000000000 0.000000000000 -1.160268957229 0.6124000000D-01 0.1000000000D+01 Atom N1 Shell 5 P 3 bf 5 - 7 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 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 -1.160268957229 0.2185000000D+00 0.1000000000D+01 Atom N1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -1.160268957229 0.5611000000D-01 0.1000000000D+01 Atom N1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -1.160268957229 0.8170000000D+00 0.1000000000D+01 Atom N1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -1.160268957229 0.2300000000D+00 0.1000000000D+01 Atom O2 Shell 10 S 7 bf 24 - 24 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 11 S 7 bf 25 - 25 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 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 1.015235337575 0.3023000000D+00 0.1000000000D+01 Atom O2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 1.015235337575 0.7896000000D-01 0.1000000000D+01 Atom O2 Shell 14 P 3 bf 28 - 30 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 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 1.015235337575 0.2753000000D+00 0.1000000000D+01 Atom O2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 1.015235337575 0.6856000000D-01 0.1000000000D+01 Atom O2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 1.015235337575 0.1185000000D+01 0.1000000000D+01 Atom O2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 1.015235337575 0.3320000000D+00 0.1000000000D+01 There are 26 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 10 symmetry adapted cartesian basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 46 basis functions, 86 primitive gaussians, 50 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 Thu Apr 4 19:16:11 2019, MaxMem= 13421772800 cpu: 0.9 (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= 46 RedAO= T EigKep= 2.21D-03 NBF= 22 4 10 10 NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 22 4 10 10 Leave Link 302 at Thu Apr 4 19:16:11 2019, MaxMem= 13421772800 cpu: 3.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Apr 4 19:16:12 2019, MaxMem= 13421772800 cpu: 0.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 5.61D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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= -129.216055015697 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) Virtual (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) Leave Link 401 at Thu Apr 4 19:16:12 2019, MaxMem= 13421772800 cpu: 3.8 (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=1457011. IVT= 27684 IEndB= 27684 NGot= 13421772800 MDV= 13421430591 LenX= 13421430591 LenY= 13421427650 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= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -129.241984538360 DIIS: error= 3.63D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -129.241984538360 IErMin= 1 ErrMin= 3.63D-02 ErrMax= 3.63D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-02 BMatP= 5.21D-02 IDIUse=3 WtCom= 6.37D-01 WtEn= 3.63D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.176 Goal= None Shift= 0.000 GapD= 0.176 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=6.91D-03 MaxDP=8.44D-02 OVMax= 8.56D-02 Cycle 2 Pass 1 IDiag 1: E= -129.250565971855 Delta-E= -0.008581433495 Rises=F Damp=T DIIS: error= 1.94D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -129.250565971855 IErMin= 2 ErrMin= 1.94D-02 ErrMax= 1.94D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-02 BMatP= 5.21D-02 IDIUse=3 WtCom= 8.06D-01 WtEn= 1.94D-01 Coeff-Com: -0.891D+00 0.189D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.718D+00 0.172D+01 Gap= 0.151 Goal= None Shift= 0.000 RMSDP=5.05D-03 MaxDP=9.00D-02 DE=-8.58D-03 OVMax= 1.30D-01 Cycle 3 Pass 1 IDiag 1: E= -129.256356229259 Delta-E= -0.005790257405 Rises=F Damp=F DIIS: error= 1.44D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -129.256356229259 IErMin= 3 ErrMin= 1.44D-02 ErrMax= 1.44D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-03 BMatP= 1.40D-02 IDIUse=3 WtCom= 8.56D-01 WtEn= 1.44D-01 Coeff-Com: -0.590D+00 0.109D+01 0.498D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.505D+00 0.934D+00 0.571D+00 Gap= 0.156 Goal= None Shift= 0.000 RMSDP=3.19D-03 MaxDP=7.67D-02 DE=-5.79D-03 OVMax= 8.02D-02 Cycle 4 Pass 1 IDiag 1: E= -129.261965442002 Delta-E= -0.005609212743 Rises=F Damp=F DIIS: error= 2.94D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -129.261965442002 IErMin= 4 ErrMin= 2.94D-03 ErrMax= 2.94D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-04 BMatP= 4.27D-03 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.94D-02 Coeff-Com: -0.254D+00 0.470D+00 0.156D+00 0.628D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.246D+00 0.456D+00 0.151D+00 0.639D+00 Gap= 0.157 Goal= None Shift= 0.000 RMSDP=7.40D-04 MaxDP=1.66D-02 DE=-5.61D-03 OVMax= 1.56D-02 Cycle 5 Pass 1 IDiag 1: E= -129.262304386390 Delta-E= -0.000338944387 Rises=F Damp=F DIIS: error= 2.92D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -129.262304386390 IErMin= 5 ErrMin= 2.92D-03 ErrMax= 2.92D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-04 BMatP= 1.37D-04 IDIUse=3 WtCom= 1.56D-01 WtEn= 8.44D-01 Coeff-Com: -0.965D-01 0.178D+00-0.704D-01 0.260D+00 0.729D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.151D-01 0.278D-01-0.110D-01 0.406D-01 0.958D+00 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=7.51D-04 MaxDP=1.85D-02 DE=-3.39D-04 OVMax= 2.09D-02 Cycle 6 Pass 1 IDiag 1: E= -129.262489126850 Delta-E= -0.000184740460 Rises=F Damp=F DIIS: error= 8.57D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -129.262489126850 IErMin= 6 ErrMin= 8.57D-04 ErrMax= 8.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-05 BMatP= 1.37D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.57D-03 Coeff-Com: 0.343D-01-0.669D-01 0.927D-01-0.280D+00 0.192D-01 0.120D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.340D-01-0.663D-01 0.919D-01-0.277D+00 0.190D-01 0.120D+01 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=2.37D-04 MaxDP=5.95D-03 DE=-1.85D-04 OVMax= 3.08D-03 Cycle 7 Pass 1 IDiag 1: E= -129.262609861515 Delta-E= -0.000120734664 Rises=F Damp=F DIIS: error= 5.89D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -129.262609861515 IErMin= 7 ErrMin= 5.89D-04 ErrMax= 5.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-05 BMatP= 3.77D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.89D-03 Coeff-Com: 0.874D-02-0.162D-01 0.312D-01 0.941D-01-0.330D+00 0.253D+00 Coeff-Com: 0.959D+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: 0.869D-02-0.161D-01 0.311D-01 0.936D-01-0.328D+00 0.252D+00 Coeff: 0.959D+00 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=9.63D-05 MaxDP=1.76D-03 DE=-1.21D-04 OVMax= 1.53D-03 Cycle 8 Pass 1 IDiag 1: E= -129.262635419414 Delta-E= -0.000025557900 Rises=F Damp=F DIIS: error= 3.95D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -129.262635419414 IErMin= 8 ErrMin= 3.95D-04 ErrMax= 3.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-06 BMatP= 1.16D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.95D-03 Coeff-Com: -0.159D-01 0.305D-01-0.433D-01 0.934D-01 0.705D-01-0.296D+00 Coeff-Com: -0.113D+01 0.229D+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: -0.158D-01 0.304D-01-0.431D-01 0.930D-01 0.702D-01-0.295D+00 Coeff: -0.113D+01 0.229D+01 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=1.23D-04 MaxDP=2.86D-03 DE=-2.56D-05 OVMax= 2.55D-03 Cycle 9 Pass 1 IDiag 1: E= -129.262654555505 Delta-E= -0.000019136091 Rises=F Damp=F DIIS: error= 1.28D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -129.262654555505 IErMin= 9 ErrMin= 1.28D-04 ErrMax= 1.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-07 BMatP= 3.71D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03 Coeff-Com: 0.139D-02-0.264D-02 0.139D-01-0.689D-01-0.223D-02 0.102D+00 Coeff-Com: 0.613D+00-0.157D+01 0.191D+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 0.000D+00 0.100D+01 Coeff: 0.139D-02-0.263D-02 0.138D-01-0.688D-01-0.223D-02 0.102D+00 Coeff: 0.612D+00-0.156D+01 0.191D+01 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=6.72D-05 MaxDP=1.47D-03 DE=-1.91D-05 OVMax= 1.42D-03 Cycle 10 Pass 1 IDiag 1: E= -129.262656893513 Delta-E= -0.000002338007 Rises=F Damp=F DIIS: error= 4.29D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -129.262656893513 IErMin=10 ErrMin= 4.29D-05 ErrMax= 4.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-08 BMatP= 3.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.738D-03-0.155D-02 0.757D-02-0.143D-01-0.320D-02 0.331D-01 Coeff-Com: 0.143D+00-0.203D+00-0.104D+00 0.114D+01 Coeff: 0.738D-03-0.155D-02 0.757D-02-0.143D-01-0.320D-02 0.331D-01 Coeff: 0.143D+00-0.203D+00-0.104D+00 0.114D+01 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=8.63D-06 MaxDP=1.46D-04 DE=-2.34D-06 OVMax= 2.08D-04 Cycle 11 Pass 1 IDiag 1: E= -129.262656972936 Delta-E= -0.000000079423 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -129.262656972936 IErMin=11 ErrMin= 1.17D-05 ErrMax= 1.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-09 BMatP= 6.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.876D-04 0.127D-03-0.483D-03 0.284D-02 0.506D-02-0.494D-02 Coeff-Com: -0.644D-01 0.176D+00-0.226D+00 0.930D-01 0.102D+01 Coeff: -0.876D-04 0.127D-03-0.483D-03 0.284D-02 0.506D-02-0.494D-02 Coeff: -0.644D-01 0.176D+00-0.226D+00 0.930D-01 0.102D+01 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=4.18D-06 MaxDP=8.66D-05 DE=-7.94D-08 OVMax= 5.19D-05 Cycle 12 Pass 1 IDiag 1: E= -129.262656983416 Delta-E= -0.000000010480 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -129.262656983416 IErMin=12 ErrMin= 1.25D-06 ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-11 BMatP= 5.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.311D-04-0.478D-04-0.176D-03 0.317D-03-0.119D-02-0.563D-03 Coeff-Com: 0.638D-02-0.191D-01 0.288D-01-0.518D-01-0.102D+00 0.114D+01 Coeff: 0.311D-04-0.478D-04-0.176D-03 0.317D-03-0.119D-02-0.563D-03 Coeff: 0.638D-02-0.191D-01 0.288D-01-0.518D-01-0.102D+00 0.114D+01 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=5.27D-07 MaxDP=9.61D-06 DE=-1.05D-08 OVMax= 8.23D-06 Cycle 13 Pass 1 IDiag 1: E= -129.262656983607 Delta-E= -0.000000000191 Rises=F Damp=F DIIS: error= 3.94D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -129.262656983607 IErMin=13 ErrMin= 3.94D-07 ErrMax= 3.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-12 BMatP= 5.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-04 0.273D-04-0.385D-04 0.328D-03-0.703D-04-0.399D-03 Coeff-Com: -0.150D-02 0.327D-02-0.261D-02 0.554D-03 0.554D-02-0.153D+00 Coeff-Com: 0.115D+01 Coeff: -0.145D-04 0.273D-04-0.385D-04 0.328D-03-0.703D-04-0.399D-03 Coeff: -0.150D-02 0.327D-02-0.261D-02 0.554D-03 0.554D-02-0.153D+00 Coeff: 0.115D+01 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=2.07D-07 MaxDP=4.57D-06 DE=-1.91D-10 OVMax= 4.25D-06 Cycle 14 Pass 1 IDiag 1: E= -129.262656983619 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 1.94D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -129.262656983619 IErMin=14 ErrMin= 1.94D-07 ErrMax= 1.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.36D-13 BMatP= 5.96D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-05 0.339D-05-0.574D-05-0.334D-04 0.452D-04 0.116D-04 Coeff-Com: -0.263D-03 0.392D-03-0.602D-03 0.902D-03 0.340D-02-0.151D-01 Coeff-Com: -0.105D+00 0.112D+01 Coeff: -0.179D-05 0.339D-05-0.574D-05-0.334D-04 0.452D-04 0.116D-04 Coeff: -0.263D-03 0.392D-03-0.602D-03 0.902D-03 0.340D-02-0.151D-01 Coeff: -0.105D+00 0.112D+01 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=6.63D-08 MaxDP=1.23D-06 DE=-1.22D-11 OVMax= 1.31D-06 Cycle 15 Pass 1 IDiag 1: E= -129.262656983622 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 5.26D-09 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -129.262656983622 IErMin=15 ErrMin= 5.26D-09 ErrMax= 5.26D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.59D-16 BMatP= 8.36D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-06 0.207D-06-0.426D-06 0.662D-06-0.226D-05-0.273D-05 Coeff-Com: -0.557D-05 0.617D-04-0.982D-04-0.903D-04 0.304D-03 0.460D-02 Coeff-Com: -0.227D-01-0.823D-02 0.103D+01 Coeff: -0.103D-06 0.207D-06-0.426D-06 0.662D-06-0.226D-05-0.273D-05 Coeff: -0.557D-05 0.617D-04-0.982D-04-0.903D-04 0.304D-03 0.460D-02 Coeff: -0.227D-01-0.823D-02 0.103D+01 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=2.27D-09 MaxDP=5.01D-08 DE=-2.81D-12 OVMax= 4.06D-08 SCF Done: E(ROHF) = -129.262656984 A.U. after 15 cycles NFock= 15 Conv=0.23D-08 -V/T= 2.0021 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 1.289964506472D+02 PE=-3.565645622810D+02 EE= 7.256429655000D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Thu Apr 4 19:16:12 2019, MaxMem= 13421772800 cpu: 11.0 (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 = 0.5000 = 0.7500 S= 0.5000 ExpMin= 5.61D-02 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 1.04D-04 Largest core mixing into a valence orbital is 4.28D-05 Largest valence mixing into a core orbital is 1.29D-04 Largest core mixing into a valence orbital is 5.56D-05 Range of M.O.s used for correlation: 3 46 NBasis= 46 NAE= 8 NBE= 7 NFC= 2 NFV= 0 NROrb= 44 NOA= 6 NOB= 5 NVA= 38 NVB= 39 **** Warning!!: The largest alpha MO coefficient is 0.10650407D+02 **** Warning!!: The largest beta MO coefficient is 0.10685540D+02 Singles contribution to E2= -0.4380846606D-02 Leave Link 801 at Thu Apr 4 19:16:12 2019, MaxMem= 13421772800 cpu: 4.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 6 LenV= 13421563504 LASXX= 58667 LTotXX= 58667 LenRXX= 58667 LTotAB= 65100 MaxLAS= 336600 LenRXY= 336600 NonZer= 357192 LenScr= 1048576 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1443843 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 24 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= 13421563504 LASXX= 50118 LTotXX= 50118 LenRXX= 280500 LTotAB= 41335 MaxLAS= 280500 LenRXY= 41335 NonZer= 297660 LenScr= 786432 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1108267 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 24 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 = 0.1305997663D-01 E2= -0.4544634178D-01 alpha-beta T2 = 0.7760746951D-01 E2= -0.2472692705D+00 beta-beta T2 = 0.1703546892D-01 E2= -0.4820426838D-01 ANorm= 0.1053601436D+01 E2 = -0.3453007272D+00 EUMP2 = -0.12960795771085D+03 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.12926265698D+03 E(PMP2)= -0.12960795771D+03 Leave Link 804 at Thu Apr 4 19:16:13 2019, MaxMem= 13421772800 cpu: 7.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 13421772800. 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=1409935. 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= 1081 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)= -0.24319042D-03 Maximum subspace dimension= 5 Norm of the A-vectors is 7.2668638D-02 conv= 1.00D-05. RLE energy= -0.3390838581 E3= 0.65071257D-02 EROMP3= -0.12960145059D+03 E4(SDQ)= -0.11921592D-01 ROMP4(SDQ)= -0.12961337218D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.33896632 E(Corr)= -129.60162330 NORM(A)= 0.10511573D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 4.2916862D-01 conv= 1.00D-05. RLE energy= -0.3376829225 DE(Corr)= -0.33169797 E(CORR)= -129.59435495 Delta= 7.27D-03 NORM(A)= 0.10505201D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 3.4471970D-01 conv= 1.00D-05. RLE energy= -0.3429846058 DE(Corr)= -0.33466277 E(CORR)= -129.59731976 Delta=-2.96D-03 NORM(A)= 0.10536018D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 2.0306500D-01 conv= 1.00D-05. RLE energy= -0.3503753912 DE(Corr)= -0.33995331 E(CORR)= -129.60261029 Delta=-5.29D-03 NORM(A)= 0.10659467D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 1.1844897D-01 conv= 1.00D-05. RLE energy= -0.3483617729 DE(Corr)= -0.35264486 E(CORR)= -129.61530184 Delta=-1.27D-02 NORM(A)= 0.10615630D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 7.0429072D-03 conv= 1.00D-05. RLE energy= -0.3483078672 DE(Corr)= -0.34812353 E(CORR)= -129.61078051 Delta= 4.52D-03 NORM(A)= 0.10618624D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 2.1462854D-03 conv= 1.00D-05. RLE energy= -0.3482989677 DE(Corr)= -0.34831146 E(CORR)= -129.61096845 Delta=-1.88D-04 NORM(A)= 0.10618972D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 8.9798631D-04 conv= 1.00D-05. RLE energy= -0.3483113390 DE(Corr)= -0.34831511 E(CORR)= -129.61097209 Delta=-3.64D-06 NORM(A)= 0.10619026D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 3.7215557D-04 conv= 1.00D-05. RLE energy= -0.3483093917 DE(Corr)= -0.34830721 E(CORR)= -129.61096419 Delta= 7.90D-06 NORM(A)= 0.10619036D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 1.4847420D-04 conv= 1.00D-05. RLE energy= -0.3483096945 DE(Corr)= -0.34830986 E(CORR)= -129.61096684 Delta=-2.65D-06 NORM(A)= 0.10619027D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 6.2632866D-05 conv= 1.00D-05. RLE energy= -0.3483097914 DE(Corr)= -0.34830931 E(CORR)= -129.61096629 Delta= 5.50D-07 NORM(A)= 0.10619035D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 2.7405728D-05 conv= 1.00D-05. RLE energy= -0.3483099410 DE(Corr)= -0.34830990 E(CORR)= -129.61096688 Delta=-5.90D-07 NORM(A)= 0.10619036D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 1.2568453D-05 conv= 1.00D-05. RLE energy= -0.3483099453 DE(Corr)= -0.34830986 E(CORR)= -129.61096684 Delta= 4.08D-08 NORM(A)= 0.10619038D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 6.8869322D-06 conv= 1.00D-05. RLE energy= -0.3483099919 DE(Corr)= -0.34830999 E(CORR)= -129.61096697 Delta=-1.26D-07 NORM(A)= 0.10619038D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 86 NAB= 30 NAA= 15 NBB= 10. Norm of the A-vectors is 3.3593433D-06 conv= 1.00D-05. RLE energy= -0.3483099606 DE(Corr)= -0.34830996 E(CORR)= -129.61096695 Delta= 2.31D-08 NORM(A)= 0.10619038D+01 CI/CC converged in 15 iterations to DelEn= 2.31D-08 Conv= 1.00D-07 ErrA1= 3.36D-06 Conv= 1.00D-05 Largest amplitude= 8.72D-02 Time for triples= 1338.27 seconds. T4(CCSD)= -0.15262328D-01 T5(CCSD)= 0.14611276D-02 CCSD(T)= -0.12962476815D+03 Discarding MO integrals. Leave Link 913 at Thu Apr 4 19:17:23 2019, MaxMem= 13421772800 cpu: 1613.7 (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) (SG) (?A) (?A) (SG) (?A) (?A) (SG) (?B) (?B) (?B) (PI) (PI) (SG) (SG) (?A) (?A) (DLTA) (DLTA) (?A) (?A) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -20.71310 -15.74810 -1.62256 -0.96846 -0.77869 Alpha occ. eigenvalues -- -0.70360 -0.66039 -0.41297 Alpha virt. eigenvalues -- 0.06958 0.09957 0.14116 0.15011 0.16336 Alpha virt. eigenvalues -- 0.22293 0.23850 0.25173 0.38984 0.61590 Alpha virt. eigenvalues -- 0.62618 0.62837 0.80766 0.81966 0.87308 Alpha virt. eigenvalues -- 0.91551 0.99964 1.03198 1.07875 1.07884 Alpha virt. eigenvalues -- 1.20068 1.23258 1.27704 1.53493 1.67240 Alpha virt. eigenvalues -- 1.69165 2.09855 2.36192 2.36207 2.45895 Alpha virt. eigenvalues -- 2.47052 2.79744 3.33617 3.52200 3.52215 Alpha virt. eigenvalues -- 3.81936 3.82245 4.00024 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -20.71310 -15.74810 -1.62256 -0.96846 -0.77869 1 1 N 1S 0.00013 0.99752 -0.12187 0.15364 0.09287 2 2S -0.00022 0.01616 0.26479 -0.36056 -0.20602 3 3S 0.01137 -0.00265 0.09150 -0.41098 -0.40730 4 4S 0.00262 0.00019 0.01179 -0.05737 -0.02516 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 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0.00000 0.00000 0.00000 29 5PY -0.00483 0.00000 0.00000 0.00000 0.00000 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 6PY -0.00660 0.00000 0.00000 0.00000 0.00000 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 7PY -0.00021 0.00000 0.00000 0.00000 0.00000 36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 8D-1 -0.00008 0.00000 0.00000 0.00000 0.00000 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 44 9D-1 -0.00012 0.00000 0.00000 0.00000 0.00000 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3S 0.76091 27 4S 0.06374 0.02557 28 5PX 0.00000 0.00000 0.50701 29 5PY 0.00000 0.00000 0.00000 0.78041 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.59013 31 6PX 0.00000 0.00000 0.17696 0.00000 0.00000 32 6PY 0.00000 0.00000 0.00000 0.27872 0.00000 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.14683 34 7PX 0.00000 0.00000 0.00335 0.00000 0.00000 35 7PY 0.00000 0.00000 0.00000 0.00987 0.00000 36 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00199 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 6PX 0.24579 32 6PY 0.00000 0.40270 33 6PZ 0.00000 0.00000 0.14947 34 7PX 0.01019 0.00000 0.00000 0.00130 35 7PY 0.00000 0.03418 0.00000 0.00000 0.01301 36 7PZ 0.00000 0.00000 -0.00402 0.00000 0.00000 37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 7PZ 0.00071 37 8D 0 0.00000 0.00201 38 8D+1 0.00000 0.00000 0.00171 39 8D-1 0.00000 0.00000 0.00000 0.00134 40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 9D 0 0.00000 0.00053 0.00000 0.00000 0.00000 43 9D+1 0.00000 0.00000 0.00125 0.00000 0.00000 44 9D-1 0.00000 0.00000 0.00000 0.00076 0.00000 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 8D-2 0.00000 42 9D 0 0.00000 0.00055 43 9D+1 0.00000 0.00000 0.00344 44 9D-1 0.00000 0.00000 0.00000 0.00193 45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00001 46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 46 9D-2 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 N 1S 1.99924 0.99962 0.99962 0.00000 2 2S 0.88852 0.44426 0.44426 0.00000 3 3S 0.87807 0.43903 0.43903 0.00000 4 4S 0.05100 0.02550 0.02550 0.00000 5 5PX 0.38669 0.19335 0.19335 0.00000 6 5PY 0.80420 0.64445 0.15975 0.48471 7 5PZ 0.82893 0.41447 0.41447 0.00000 8 6PX 0.22170 0.11085 0.11085 0.00000 9 6PY 0.40116 0.32854 0.07262 0.25592 10 6PZ 0.13791 0.06895 0.06895 0.00000 11 7PX 0.00531 0.00266 0.00266 0.00000 12 7PY 0.01559 0.01688 -0.00129 0.01817 13 7PZ -0.00381 -0.00190 -0.00190 0.00000 14 8D 0 0.02761 0.01381 0.01381 0.00000 15 8D+1 0.02471 0.01235 0.01235 0.00000 16 8D-1 0.02334 0.01251 0.01083 0.00168 17 8D+2 0.00001 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 19 9D 0 -0.01841 -0.00920 -0.00920 0.00000 20 9D+1 -0.00374 -0.00187 -0.00187 0.00000 21 9D-1 -0.01205 -0.00610 -0.00595 -0.00015 22 9D+2 0.00001 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 24 2 O 1S 1.99932 0.99966 0.99966 0.00000 25 2S 0.87691 0.43845 0.43845 0.00000 26 3S 1.03916 0.51958 0.51958 0.00000 27 4S 0.04886 0.02443 0.02443 0.00000 28 5PX 0.75081 0.37540 0.37540 0.00000 29 5PY 1.06779 0.62473 0.44306 0.18168 30 5PZ 0.90776 0.45388 0.45388 0.00000 31 6PX 0.56014 0.28007 0.28007 0.00000 32 6PY 0.65979 0.36127 0.29852 0.06276 33 6PZ 0.33535 0.16767 0.16767 0.00000 34 7PX 0.02193 0.01096 0.01096 0.00000 35 7PY 0.01934 0.00705 0.01228 -0.00523 36 7PZ -0.01249 -0.00624 -0.00624 0.00000 37 8D 0 0.01253 0.00627 0.00627 0.00000 38 8D+1 0.00839 0.00419 0.00419 0.00000 39 8D-1 0.00791 0.00503 0.00288 0.00215 40 8D+2 0.00000 0.00000 0.00000 0.00000 41 8D-2 0.00000 0.00000 0.00000 0.00000 42 9D 0 0.00351 0.00176 0.00176 0.00000 43 9D+1 0.02406 0.01203 0.01203 0.00000 44 9D-1 0.01294 0.00563 0.00731 -0.00168 45 9D+2 0.00001 0.00000 0.00000 0.00000 46 9D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 N 6.568695 0.087290 2 O 0.087290 8.256725 Atomic-Atomic Spin Densities. 1 2 1 N 1.014540 -0.254210 2 O -0.254210 0.493879 Mulliken charges and spin densities: 1 2 1 N 0.344015 0.760330 2 O -0.344015 0.239670 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 N 0.344015 0.760330 2 O -0.344015 0.239670 Electronic spatial extent (au): = 41.3580 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2928 Tot= 0.2928 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.7539 YY= -10.7965 ZZ= -11.3119 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8669 YY= -0.1758 ZZ= -0.6911 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.4855 XYY= 0.0000 XXY= 0.0000 XXZ= 0.2692 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.6230 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.5772 YYYY= -8.8831 ZZZZ= -30.7897 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.7434 XXZZ= -5.9795 YYZZ= -7.0381 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.574115810010D+01 E-N=-3.565645624288D+02 KE= 1.289964506472D+02 Symmetry A1 KE= 1.183892064736D+02 Symmetry A2 KE= 1.470121137952D-36 Symmetry B1 KE= 3.924771369494D+00 Symmetry B2 KE= 6.682472804164D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.713096 29.204062 2 O -15.748104 22.139681 3 O -1.622559 2.819612 4 O -0.968456 2.796262 5 O -0.778692 2.234987 6 O -0.703597 2.130397 7 O -0.660387 1.962386 8 O -0.412973 2.421679 9 V 0.069585 1.480364 10 V 0.099568 0.210098 11 V 0.141164 0.281389 12 V 0.150105 0.253675 13 V 0.163356 0.557200 14 V 0.222930 0.305826 15 V 0.238498 0.373871 16 V 0.251733 0.712198 17 V 0.389838 0.782060 18 V 0.615900 2.195522 19 V 0.626180 0.803509 20 V 0.628368 0.850736 21 V 0.807659 1.086724 22 V 0.819665 1.107529 23 V 0.873082 2.034886 24 V 0.915514 1.705804 25 V 0.999642 2.390451 26 V 1.031977 2.442047 27 V 1.078745 1.275959 28 V 1.078842 1.277281 29 V 1.200682 2.389754 30 V 1.232580 2.667915 31 V 1.277036 3.629567 32 V 1.534933 3.603562 33 V 1.672401 3.414386 34 V 1.691651 3.520920 35 V 2.098548 3.370360 36 V 2.361920 3.281399 37 V 2.362069 3.281435 38 V 2.458946 3.429419 39 V 2.470524 3.421106 40 V 2.797440 4.362613 41 V 3.336171 5.671758 42 V 3.521998 4.831287 43 V 3.522148 4.831603 44 V 3.819361 5.219230 45 V 3.822454 5.217163 46 V 4.000244 6.166786 Total kinetic energy from orbitals= 1.314181300965D+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 -0.986726 1.947884 -0.961158 2 Atom -0.646331 1.193056 -0.546725 -------------------------------------------------------- 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 -0.9867 -38.056 -13.579 -12.694 1.0000 0.0000 0.0000 1 N(14) Bbb -0.9612 -37.070 -13.227 -12.365 0.0000 0.0000 1.0000 Bcc 1.9479 75.126 26.807 25.059 0.0000 1.0000 0.0000 Baa -0.6463 46.768 16.688 15.600 1.0000 0.0000 0.0000 2 O(17) Bbb -0.5467 39.561 14.116 13.196 0.0000 0.0000 1.0000 Bcc 1.1931 -86.329 -30.804 -28.796 0.0000 1.0000 0.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Apr 4 19:17:23 2019, MaxMem= 13421772800 cpu: 6.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\N1O1(2)\LOOS\04-Apr-2 019\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,2\N\O,1,1.1512 2729\\Version=ES64L-G09RevD.01\HF=-129.262657\MP2=-129.6079577\MP3=-12 9.6014506\PUHF=-129.262657\PMP2-0=-129.6079577\MP4SDQ=-129.6133722\CCS D=-129.6109669\CCSD(T)=-129.6247681\RMSD=2.269e-09\PG=C*V [C*(N1O1)]\\ @ NOTHING MAKES A PERSON MORE PRODUCTIVE THAN THE LAST MINUTE. Job cpu time: 0 days 0 hours 27 minutes 39.9 seconds. File lengths (MBytes): RWF= 86 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 4 19:17:23 2019.