Entering Gaussian System, Link 0=g09 Input=N2.inp Output=N2.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7422.inp" -scrdir="/mnt/beegfs/tmpdir/43352/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7423. 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 5-Apr-2019 ****************************************** ----------------------------------------------------------------- #p ROCCSD(T,FreezeInnerNobleGasCore) 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=3/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Fri Apr 5 16:06:08 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N N 1 NN Variables: NN 1.09879 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 14 AtmWgt= 14.0030740 14.0030740 NucSpn= 2 2 AtZEff= 0.0000000 0.0000000 NQMom= 2.0440000 2.0440000 NMagM= 0.4037610 0.4037610 AtZNuc= 7.0000000 7.0000000 Leave Link 101 at Fri Apr 5 16:06:09 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 7 0 0.000000 0.000000 1.098792 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.549396 2 7 0 0.000000 0.000000 -0.549396 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.7851039 59.7851039 Leave Link 202 at Fri Apr 5 16:06:09 2019, MaxMem= 33554432 cpu: 0.0 (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 1.038207789530 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 1.038207789530 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 1.038207789530 0.2248000000D+00 0.1000000000D+01 Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.038207789530 0.6124000000D-01 0.1000000000D+01 Atom N1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.038207789530 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 1.038207789530 0.2185000000D+00 0.1000000000D+01 Atom N1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.038207789530 0.5611000000D-01 0.1000000000D+01 Atom N1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.038207789530 0.8170000000D+00 0.1000000000D+01 Atom N1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.038207789530 0.2300000000D+00 0.1000000000D+01 Atom N2 Shell 10 S 7 bf 24 - 24 0.000000000000 0.000000000000 -1.038207789530 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 N2 Shell 11 S 7 bf 25 - 25 0.000000000000 0.000000000000 -1.038207789530 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 N2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -1.038207789530 0.2248000000D+00 0.1000000000D+01 Atom N2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 -1.038207789530 0.6124000000D-01 0.1000000000D+01 Atom N2 Shell 14 P 3 bf 28 - 30 0.000000000000 0.000000000000 -1.038207789530 0.1355000000D+02 0.5890567677D-01 0.2917000000D+01 0.3204611067D+00 0.7973000000D+00 0.7530420618D+00 Atom N2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 -1.038207789530 0.2185000000D+00 0.1000000000D+01 Atom N2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 -1.038207789530 0.5611000000D-01 0.1000000000D+01 Atom N2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 -1.038207789530 0.8170000000D+00 0.1000000000D+01 Atom N2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 -1.038207789530 0.2300000000D+00 0.1000000000D+01 There are 13 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 5 symmetry adapted cartesian basis functions of B2G symmetry. There are 5 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 5 symmetry adapted cartesian basis functions of B2U symmetry. There are 5 symmetry adapted cartesian basis functions of B3U symmetry. There are 11 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 5 symmetry adapted basis functions of B2G symmetry. There are 5 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 11 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 5 symmetry adapted basis functions of B3U symmetry. 46 basis functions, 86 primitive gaussians, 50 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.5983588710 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= 1 SFac= 4.00D+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 Fri Apr 5 16:06:09 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 46 RedAO= T EigKep= 2.44D-04 NBF= 11 2 5 5 2 11 5 5 NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 5 5 2 11 5 5 Leave Link 302 at Fri Apr 5 16:06:09 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Apr 5 16:06:09 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 5.61D-02 ExpMax= 9.05D+03 ExpMxC= 3.09D+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= -108.919984791005 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (SGU) (SGG) (PIU) (PIU) (DLTU) (DLTU) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (SGU) (PIG) (PIG) (SGU) The electronic state of the initial guess is 1-SGG. Leave Link 401 at Fri Apr 5 16:06:10 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=1457235. IVT= 26918 IEndB= 26918 NGot= 33554432 MDV= 33366641 LenX= 33366641 LenY= 33363700 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= -108.941634700182 DIIS: error= 3.81D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -108.941634700182 IErMin= 1 ErrMin= 3.81D-02 ErrMax= 3.81D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-02 BMatP= 4.41D-02 IDIUse=3 WtCom= 6.19D-01 WtEn= 3.81D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.716 Goal= None Shift= 0.000 GapD= 0.716 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=6.04D-03 MaxDP=9.72D-02 OVMax= 3.89D-02 Cycle 2 Pass 1 IDiag 1: E= -108.959649317799 Delta-E= -0.018014617617 Rises=F Damp=F DIIS: error= 3.92D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -108.959649317799 IErMin= 2 ErrMin= 3.92D-03 ErrMax= 3.92D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-04 BMatP= 4.41D-02 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.92D-02 Coeff-Com: -0.535D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.514D-01 0.105D+01 Gap= 0.729 Goal= None Shift= 0.000 RMSDP=1.35D-03 MaxDP=1.70D-02 DE=-1.80D-02 OVMax= 1.18D-02 Cycle 3 Pass 1 IDiag 1: E= -108.960436515513 Delta-E= -0.000787197714 Rises=F Damp=F DIIS: error= 1.31D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -108.960436515513 IErMin= 3 ErrMin= 1.31D-03 ErrMax= 1.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-05 BMatP= 7.71D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.31D-02 Coeff-Com: -0.156D-01 0.934D-01 0.922D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.154D-01 0.922D-01 0.923D+00 Gap= 0.719 Goal= None Shift= 0.000 RMSDP=3.39D-04 MaxDP=6.04D-03 DE=-7.87D-04 OVMax= 2.46D-03 Cycle 4 Pass 1 IDiag 1: E= -108.960497099066 Delta-E= -0.000060583553 Rises=F Damp=F DIIS: error= 2.94D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -108.960497099066 IErMin= 4 ErrMin= 2.94D-04 ErrMax= 2.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-06 BMatP= 4.41D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.94D-03 Coeff-Com: 0.486D-02-0.720D-01-0.183D+00 0.125D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.485D-02-0.718D-01-0.183D+00 0.125D+01 Gap= 0.719 Goal= None Shift= 0.000 RMSDP=1.38D-04 MaxDP=1.50D-03 DE=-6.06D-05 OVMax= 1.42D-03 Cycle 5 Pass 1 IDiag 1: E= -108.960503097389 Delta-E= -0.000005998324 Rises=F Damp=F DIIS: error= 3.38D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -108.960503097389 IErMin= 5 ErrMin= 3.38D-05 ErrMax= 3.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-08 BMatP= 3.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.322D-03 0.583D-02 0.100D-01-0.127D+00 0.111D+01 Coeff: -0.322D-03 0.583D-02 0.100D-01-0.127D+00 0.111D+01 Gap= 0.719 Goal= None Shift= 0.000 RMSDP=6.17D-06 MaxDP=8.61D-05 DE=-6.00D-06 OVMax= 1.17D-04 Cycle 6 Pass 1 IDiag 1: E= -108.960503141826 Delta-E= -0.000000044437 Rises=F Damp=F DIIS: error= 6.49D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -108.960503141826 IErMin= 6 ErrMin= 6.49D-06 ErrMax= 6.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-10 BMatP= 1.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.346D-04 0.587D-03 0.189D-02-0.917D-02-0.171D+00 0.118D+01 Coeff: -0.346D-04 0.587D-03 0.189D-02-0.917D-02-0.171D+00 0.118D+01 Gap= 0.719 Goal= None Shift= 0.000 RMSDP=8.07D-07 MaxDP=7.93D-06 DE=-4.44D-08 OVMax= 2.09D-05 Cycle 7 Pass 1 IDiag 1: E= -108.960503143077 Delta-E= -0.000000001251 Rises=F Damp=F DIIS: error= 5.90D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -108.960503143077 IErMin= 7 ErrMin= 5.90D-07 ErrMax= 5.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-12 BMatP= 5.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-04-0.223D-03-0.573D-03 0.373D-02 0.330D-01-0.289D+00 Coeff-Com: 0.125D+01 Coeff: 0.128D-04-0.223D-03-0.573D-03 0.373D-02 0.330D-01-0.289D+00 Coeff: 0.125D+01 Gap= 0.719 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=1.89D-06 DE=-1.25D-09 OVMax= 1.52D-06 Cycle 8 Pass 1 IDiag 1: E= -108.960503143086 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 8.47D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -108.960503143086 IErMin= 8 ErrMin= 8.47D-08 ErrMax= 8.47D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-14 BMatP= 4.20D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.220D-05 0.397D-04 0.105D-03-0.704D-03-0.448D-02 0.448D-01 Coeff-Com: -0.287D+00 0.125D+01 Coeff: -0.220D-05 0.397D-04 0.105D-03-0.704D-03-0.448D-02 0.448D-01 Coeff: -0.287D+00 0.125D+01 Gap= 0.719 Goal= None Shift= 0.000 RMSDP=1.25D-08 MaxDP=1.67D-07 DE=-8.38D-12 OVMax= 2.25D-07 Cycle 9 Pass 1 IDiag 1: E= -108.960503143086 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.06D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -108.960503143086 IErMin= 9 ErrMin= 3.06D-09 ErrMax= 3.06D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-16 BMatP= 7.02D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.337D-06-0.610D-05-0.166D-04 0.112D-03 0.549D-03-0.602D-02 Coeff-Com: 0.437D-01-0.236D+00 0.120D+01 Coeff: 0.337D-06-0.610D-05-0.166D-04 0.112D-03 0.549D-03-0.602D-02 Coeff: 0.437D-01-0.236D+00 0.120D+01 Gap= 0.719 Goal= None Shift= 0.000 RMSDP=2.89D-09 MaxDP=5.68D-08 DE=-5.68D-14 OVMax= 1.72D-08 SCF Done: E(ROHF) = -108.960503143 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0028 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.086509561964D+02 PE=-3.027317426932D+02 EE= 6.152192448272D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Fri Apr 5 16:06:10 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= 8 NOp2=8 NOpUse= 8 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 = 0.0000 = 0.0000 S= 0.0000 Range of M.O.s used for correlation: 1 46 NBasis= 46 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 46 NOA= 7 NOB= 7 NVA= 39 NVB= 39 **** Warning!!: The largest alpha MO coefficient is 0.30903917D+02 **** Warning!!: The largest beta MO coefficient is 0.30903917D+02 Singles contribution to E2= -0.2183500935D-17 Leave Link 801 at Fri Apr 5 16:06:11 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 7 LenV= 33342831 LASXX= 39766 LTotXX= 39766 LenRXX= 84295 LTotAB= 44529 MaxLAS= 234416 LenRXY= 0 NonZer= 124061 LenScr= 720896 LnRSAI= 234416 LnScr1= 720896 LExtra= 0 Total= 1760503 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 7. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 7 LenV= 33342831 LASXX= 39766 LTotXX= 39766 LenRXX= 71290 LTotAB= 31524 MaxLAS= 234416 LenRXY= 0 NonZer= 111056 LenScr= 720896 LnRSAI= 234416 LnScr1= 720896 LExtra= 0 Total= 1747498 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 7. (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 = 0.1523839249D-01 E2= -0.4306282948D-01 alpha-beta T2 = 0.8309244309D-01 E2= -0.2361276081D+00 beta-beta T2 = 0.1523839249D-01 E2= -0.4306282948D-01 ANorm= 0.1055257896D+01 E2 = -0.3222532671D+00 EUMP2 = -0.10928275641020D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.10896050314D+03 E(PMP2)= -0.10928275641D+03 Leave Link 804 at Fri Apr 5 16:06:11 2019, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. 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=1410927. 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= 140 NAB= 49 NAA= 21 NBB= 21. DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. MP4(R+Q)= 0.17557810D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 7.1352254D-02 conv= 1.00D-05. RLE energy= -0.3154751338 E3= 0.51679838D-02 EROMP3= -0.10927758843D+03 E4(SDQ)= -0.84643337D-02 ROMP4(SDQ)= -0.10928605276D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.31532950 E(Corr)= -109.27583265 NORM(A)= 0.10525002D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 3.9839263D-01 conv= 1.00D-05. RLE energy= -0.3144442807 DE(Corr)= -0.31001120 E(CORR)= -109.27051435 Delta= 5.32D-03 NORM(A)= 0.10519245D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 3.2755824D-01 conv= 1.00D-05. RLE energy= -0.3210792268 DE(Corr)= -0.31235863 E(CORR)= -109.27286177 Delta=-2.35D-03 NORM(A)= 0.10558328D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.0829053D-01 conv= 1.00D-05. RLE energy= -0.3246114382 DE(Corr)= -0.32014435 E(CORR)= -109.28064750 Delta=-7.79D-03 NORM(A)= 0.10600820D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 2.7024756D-02 conv= 1.00D-05. RLE energy= -0.3243122070 DE(Corr)= -0.32506262 E(CORR)= -109.28556577 Delta=-4.92D-03 NORM(A)= 0.10596912D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 3.5507559D-03 conv= 1.00D-05. RLE energy= -0.3242698891 DE(Corr)= -0.32419208 E(CORR)= -109.28469522 Delta= 8.71D-04 NORM(A)= 0.10597457D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 6.5617505D-04 conv= 1.00D-05. RLE energy= -0.3242834958 DE(Corr)= -0.32428731 E(CORR)= -109.28479045 Delta=-9.52D-05 NORM(A)= 0.10597519D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.7578322D-04 conv= 1.00D-05. RLE energy= -0.3242864237 DE(Corr)= -0.32428598 E(CORR)= -109.28478913 Delta= 1.33D-06 NORM(A)= 0.10597530D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 4.9633505D-05 conv= 1.00D-05. RLE energy= -0.3242858848 DE(Corr)= -0.32428584 E(CORR)= -109.28478899 Delta= 1.40D-07 NORM(A)= 0.10597527D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 1.3856693D-05 conv= 1.00D-05. RLE energy= -0.3242860655 DE(Corr)= -0.32428599 E(CORR)= -109.28478913 Delta=-1.47D-07 NORM(A)= 0.10597528D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 140 NAB= 49 NAA= 21 NBB= 21. Norm of the A-vectors is 4.1250909D-06 conv= 1.00D-05. RLE energy= -0.3242860160 DE(Corr)= -0.32428601 E(CORR)= -109.28478915 Delta=-1.67D-08 NORM(A)= 0.10597528D+01 CI/CC converged in 11 iterations to DelEn=-1.67D-08 Conv= 1.00D-07 ErrA1= 4.13D-06 Conv= 1.00D-05 Largest amplitude= 5.66D-02 Time for triples= 43.55 seconds. T4(CCSD)= -0.14181925D-01 T5(CCSD)= 0.64623575D-03 CCSD(T)= -0.10929832484D+03 Discarding MO integrals. Leave Link 913 at Fri Apr 5 16:08:56 2019, MaxMem= 33554432 cpu: 49.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (SGG) (SGU) (PIU) (PIU) (DLTU) (DLTU) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (SGU) (PIG) (PIG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -15.69880 -15.69540 -1.47853 -0.78153 -0.63427 Alpha occ. eigenvalues -- -0.61497 -0.61497 Alpha virt. eigenvalues -- 0.10383 0.12419 0.12419 0.14018 0.15042 Alpha virt. eigenvalues -- 0.15042 0.19616 0.25279 0.25279 0.32526 Alpha virt. eigenvalues -- 0.58605 0.58605 0.69063 0.71330 0.80066 Alpha virt. eigenvalues -- 0.80066 0.86614 0.86614 0.94723 0.98159 Alpha virt. eigenvalues -- 0.98159 1.08429 1.08429 1.13563 1.33125 Alpha virt. eigenvalues -- 1.38396 1.38396 1.90121 2.22372 2.22372 Alpha virt. eigenvalues -- 2.24453 2.24453 2.65189 2.65189 2.95635 Alpha virt. eigenvalues -- 2.99690 3.13272 3.13272 3.33595 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -15.69880 -15.69540 -1.47853 -0.78153 -0.63427 1 1 N 1S 0.70506 0.70561 -0.15796 -0.14356 -0.05180 2 2S 0.01186 0.01323 0.32911 0.32021 0.10877 3 3S -0.00166 -0.02868 0.20107 0.60748 0.28083 4 4S 0.00000 -0.00978 -0.00475 0.15683 0.04762 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 -0.00172 -0.00210 -0.21717 0.21506 0.45271 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 0.00230 0.01413 -0.03882 -0.00308 0.20340 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 0.00032 0.00208 0.00736 -0.02209 0.00107 14 8D 0 0.00047 0.00123 0.02865 -0.01132 -0.02435 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 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 -0.00189 -0.00328 0.00257 0.02394 -0.00336 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 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 N 1S 0.70506 -0.70561 -0.15796 0.14356 -0.05180 25 2S 0.01186 -0.01323 0.32911 -0.32021 0.10877 26 3S -0.00166 0.02868 0.20107 -0.60748 0.28083 27 4S 0.00000 0.00978 -0.00475 -0.15683 0.04762 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 5PZ 0.00172 -0.00210 0.21717 0.21506 -0.45271 31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 6PZ -0.00230 0.01413 0.03882 -0.00308 -0.20340 34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 7PZ -0.00032 0.00208 -0.00736 -0.02209 -0.00107 37 8D 0 0.00047 -0.00123 0.02865 0.01132 -0.02435 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 -0.00189 0.00328 0.00257 -0.02394 -0.00336 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 6 7 8 9 10 (PIU)--O (PIU)--O (SGU)--V (PIG)--V (PIG)--V Eigenvalues -- -0.61497 -0.61497 0.10383 0.12419 0.12419 1 1 N 1S 0.00000 0.00000 -0.02733 0.00000 0.00000 2 2S 0.00000 0.00000 0.02167 0.00000 0.00000 3 3S 0.00000 0.00000 1.43695 0.00000 0.00000 4 4S 0.00000 0.00000 13.93227 0.00000 0.00000 5 5PX 0.00000 0.42753 0.00000 0.00000 0.30609 6 5PY 0.42753 0.00000 0.00000 0.30609 0.00000 7 5PZ 0.00000 0.00000 0.02323 0.00000 0.00000 8 6PX 0.00000 0.24292 0.00000 0.00000 0.36913 9 6PY 0.24292 0.00000 0.00000 0.36913 0.00000 10 6PZ 0.00000 0.00000 -0.91100 0.00000 0.00000 11 7PX 0.00000 0.01278 0.00000 0.00000 1.37243 12 7PY 0.01278 0.00000 0.00000 1.37243 0.00000 13 7PZ 0.00000 0.00000 -4.07406 0.00000 0.00000 14 8D 0 0.00000 0.00000 -0.00685 0.00000 0.00000 15 8D+1 0.00000 -0.04378 0.00000 0.00000 0.02162 16 8D-1 -0.04378 0.00000 0.00000 0.02162 0.00000 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.23315 0.00000 0.00000 20 9D+1 0.00000 -0.01660 0.00000 0.00000 -0.04179 21 9D-1 -0.01660 0.00000 0.00000 -0.04179 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 N 1S 0.00000 0.00000 0.02733 0.00000 0.00000 25 2S 0.00000 0.00000 -0.02167 0.00000 0.00000 26 3S 0.00000 0.00000 -1.43695 0.00000 0.00000 27 4S 0.00000 0.00000 -13.93227 0.00000 0.00000 28 5PX 0.00000 0.42753 0.00000 0.00000 -0.30609 29 5PY 0.42753 0.00000 0.00000 -0.30609 0.00000 30 5PZ 0.00000 0.00000 0.02323 0.00000 0.00000 31 6PX 0.00000 0.24292 0.00000 0.00000 -0.36913 32 6PY 0.24292 0.00000 0.00000 -0.36913 0.00000 33 6PZ 0.00000 0.00000 -0.91100 0.00000 0.00000 34 7PX 0.00000 0.01278 0.00000 0.00000 -1.37243 35 7PY 0.01278 0.00000 0.00000 -1.37243 0.00000 36 7PZ 0.00000 0.00000 -4.07406 0.00000 0.00000 37 8D 0 0.00000 0.00000 0.00685 0.00000 0.00000 38 8D+1 0.00000 0.04378 0.00000 0.00000 0.02162 39 8D-1 0.04378 0.00000 0.00000 0.02162 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 -0.23315 0.00000 0.00000 43 9D+1 0.00000 0.01660 0.00000 0.00000 -0.04179 44 9D-1 0.01660 0.00000 0.00000 -0.04179 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 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V Eigenvalues -- 0.14018 0.15042 0.15042 0.19616 0.25279 1 1 N 1S 0.03639 0.00000 0.00000 -0.02764 0.00000 2 2S -0.04913 0.00000 0.00000 0.05927 0.00000 3 3S -0.48326 0.00000 0.00000 0.69373 0.00000 4 4S 0.83716 0.00000 0.00000 -0.30317 0.00000 5 5PX 0.00000 -0.10053 0.00000 0.00000 0.00000 6 5PY 0.00000 0.00000 -0.10053 0.00000 -0.34097 7 5PZ -0.08963 0.00000 0.00000 -0.00567 0.00000 8 6PX 0.00000 -0.22772 0.00000 0.00000 0.00000 9 6PY 0.00000 0.00000 -0.22772 0.00000 -0.43723 10 6PZ -0.21909 0.00000 0.00000 0.14794 0.00000 11 7PX 0.00000 0.60682 0.00000 0.00000 0.00000 12 7PY 0.00000 0.00000 0.60682 0.00000 1.90229 13 7PZ 0.85291 0.00000 0.00000 1.56137 0.00000 14 8D 0 0.00382 0.00000 0.00000 0.02752 0.00000 15 8D+1 0.00000 0.01674 0.00000 0.00000 0.00000 16 8D-1 0.00000 0.00000 0.01674 0.00000 0.00442 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 9D 0 0.01728 0.00000 0.00000 -0.18904 0.00000 20 9D+1 0.00000 -0.01265 0.00000 0.00000 0.00000 21 9D-1 0.00000 0.00000 -0.01265 0.00000 -0.15741 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 2 N 1S 0.03639 0.00000 0.00000 -0.02764 0.00000 25 2S -0.04913 0.00000 0.00000 0.05927 0.00000 26 3S -0.48326 0.00000 0.00000 0.69373 0.00000 27 4S 0.83716 0.00000 0.00000 -0.30317 0.00000 28 5PX 0.00000 -0.10053 0.00000 0.00000 0.00000 29 5PY 0.00000 0.00000 -0.10053 0.00000 0.34097 30 5PZ 0.08963 0.00000 0.00000 0.00567 0.00000 31 6PX 0.00000 -0.22772 0.00000 0.00000 0.00000 32 6PY 0.00000 0.00000 -0.22772 0.00000 0.43723 33 6PZ 0.21909 0.00000 0.00000 -0.14794 0.00000 34 7PX 0.00000 0.60682 0.00000 0.00000 0.00000 35 7PY 0.00000 0.00000 0.60682 0.00000 -1.90229 36 7PZ -0.85291 0.00000 0.00000 -1.56137 0.00000 37 8D 0 0.00382 0.00000 0.00000 0.02752 0.00000 38 8D+1 0.00000 -0.01674 0.00000 0.00000 0.00000 39 8D-1 0.00000 0.00000 -0.01674 0.00000 0.00442 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 0.01728 0.00000 0.00000 -0.18904 0.00000 43 9D+1 0.00000 0.01265 0.00000 0.00000 0.00000 44 9D-1 0.00000 0.00000 0.01265 0.00000 -0.15741 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 16 17 18 19 20 (PIG)--V (SGU)--V (DLTG)-- (DLTG)-- (SGG)--V Eigenvalues -- 0.25279 0.32526 0.58605 0.58605 0.69063 1 1 N 1S 0.00000 0.02042 0.00000 0.00000 0.03991 2 2S 0.00000 -0.22536 0.00000 0.00000 -0.09093 3 3S 0.00000 4.24497 0.00000 0.00000 1.04382 4 4S 0.00000 27.46503 0.00000 0.00000 -0.36611 5 5PX -0.34097 0.00000 0.00000 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0.00000 0.00000 44 9D-1 0.00000 0.00000 0.00000 0.00075 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 0.00121 43 9D+1 0.00000 0.00000 0.00055 44 9D-1 0.00000 0.00000 0.00000 0.00055 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 46 46 9D-2 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 N 1S 1.99954 0.99977 0.99977 0.00000 2 2S 0.85500 0.42750 0.42750 0.00000 3 3S 1.00712 0.50356 0.50356 0.00000 4 4S 0.07953 0.03977 0.03977 0.00000 5 5PX 0.58862 0.29431 0.29431 0.00000 6 5PY 0.58862 0.29431 0.29431 0.00000 7 5PZ 0.94510 0.47255 0.47255 0.00000 8 6PX 0.36741 0.18370 0.18370 0.00000 9 6PY 0.36741 0.18370 0.18370 0.00000 10 6PZ 0.13494 0.06747 0.06747 0.00000 11 7PX 0.01016 0.00508 0.00508 0.00000 12 7PY 0.01016 0.00508 0.00508 0.00000 13 7PZ -0.02218 -0.01109 -0.01109 0.00000 14 8D 0 0.01819 0.00909 0.00909 0.00000 15 8D+1 0.02190 0.01095 0.01095 0.00000 16 8D-1 0.02190 0.01095 0.01095 0.00000 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 -0.01724 -0.00862 -0.00862 0.00000 20 9D+1 0.01192 0.00596 0.00596 0.00000 21 9D-1 0.01192 0.00596 0.00596 0.00000 22 9D+2 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.00000 24 2 N 1S 1.99954 0.99977 0.99977 0.00000 25 2S 0.85500 0.42750 0.42750 0.00000 26 3S 1.00712 0.50356 0.50356 0.00000 27 4S 0.07953 0.03977 0.03977 0.00000 28 5PX 0.58862 0.29431 0.29431 0.00000 29 5PY 0.58862 0.29431 0.29431 0.00000 30 5PZ 0.94510 0.47255 0.47255 0.00000 31 6PX 0.36741 0.18370 0.18370 0.00000 32 6PY 0.36741 0.18370 0.18370 0.00000 33 6PZ 0.13494 0.06747 0.06747 0.00000 34 7PX 0.01016 0.00508 0.00508 0.00000 35 7PY 0.01016 0.00508 0.00508 0.00000 36 7PZ -0.02218 -0.01109 -0.01109 0.00000 37 8D 0 0.01819 0.00909 0.00909 0.00000 38 8D+1 0.02190 0.01095 0.01095 0.00000 39 8D-1 0.02190 0.01095 0.01095 0.00000 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 -0.01724 -0.00862 -0.00862 0.00000 43 9D+1 0.01192 0.00596 0.00596 0.00000 44 9D-1 0.01192 0.00596 0.00596 0.00000 45 9D+2 0.00000 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 7.028536 -0.028536 2 N -0.028536 7.028536 Atomic-Atomic Spin Densities. 1 2 1 N 0.000000 0.000000 2 N 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 N 0.000000 0.000000 2 N 0.000000 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 N 0.000000 0.000000 2 N 0.000000 0.000000 Electronic spatial extent (au): = 39.3031 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4559 YY= -10.4559 ZZ= -11.6553 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3998 YY= 0.3998 ZZ= -0.7996 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.2168 YYYY= -9.2168 ZZZZ= -31.4714 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.0723 XXZZ= -6.3283 YYZZ= -6.3283 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.359835887100D+01 E-N=-3.027317426640D+02 KE= 1.086509561964D+02 Symmetry AG KE= 5.330994692241D+01 Symmetry B1G KE= 1.030682144884D-34 Symmetry B2G KE= 4.929603384662D-31 Symmetry B3G KE= 1.461806743626D-31 Symmetry AU KE= 6.786337936219D-34 Symmetry B1U KE= 4.887243298981D+01 Symmetry B2U KE= 3.234288142072D+00 Symmetry B3U KE= 3.234288142072D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -15.698804 22.116212 2 (SGU)--O -15.695401 22.146299 3 (SGG)--O -1.478528 2.544851 4 (SGU)--O -0.781530 2.289918 5 (SGG)--O -0.634267 1.993911 6 (PIU)--O -0.614969 1.617144 7 (PIU)--O -0.614969 1.617144 8 (SGU)--V 0.103826 0.158916 9 (PIG)--V 0.124185 0.928647 10 (PIG)--V 0.124185 0.928647 11 (SGG)--V 0.140180 0.327801 12 (PIU)--V 0.150416 0.256603 13 (PIU)--V 0.150416 0.256603 14 (SGG)--V 0.196164 0.291325 15 (PIG)--V 0.252785 1.204374 16 (PIG)--V 0.252785 1.204374 17 (SGU)--V 0.325261 0.494397 18 (DLTG)--V 0.586049 0.759072 19 (DLTG)--V 0.586049 0.759072 20 (SGG)--V 0.690627 1.057186 21 (SGU)--V 0.713303 1.583068 22 (PIU)--V 0.800657 1.026667 23 (PIU)--V 0.800657 1.026667 24 (DLTU)--V 0.866139 0.962030 25 (DLTU)--V 0.866139 0.962030 26 (SGU)--V 0.947230 1.842937 27 (PIG)--V 0.981595 1.846637 28 (PIG)--V 0.981595 1.846637 29 (PIU)--V 1.084295 2.731102 30 (PIU)--V 1.084295 2.731102 31 (SGG)--V 1.135630 2.821449 32 (SGU)--V 1.331247 4.234882 33 (PIG)--V 1.383960 2.582153 34 (PIG)--V 1.383960 2.582153 35 (SGG)--V 1.901215 2.917555 36 (PIU)--V 2.223725 3.337870 37 (PIU)--V 2.223725 3.337870 38 (DLTG)--V 2.244529 3.116164 39 (DLTG)--V 2.244529 3.116164 40 (DLTU)--V 2.651891 3.541255 41 (DLTU)--V 2.651891 3.541255 42 (SGG)--V 2.956353 4.259506 43 (SGU)--V 2.996896 4.362422 44 (PIG)--V 3.132716 4.248133 45 (PIG)--V 3.132716 4.248133 46 (SGU)--V 3.335945 6.133931 Total kinetic energy from orbitals= 1.086509561964D+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 N(14) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- 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 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Apr 5 16:08:56 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\N2\LOOS\05-Apr-2019 \0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint\ \G2\\0,1\N\N,1,1.0987918\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-108 .9605031\MP2=-109.2827564\MP3=-109.2775884\PUHF=-108.9605031\PMP2-0=-1 09.2827564\MP4SDQ=-109.2860528\CCSD=-109.2847892\CCSD(T)=-109.2983248\ RMSD=2.888e-09\PG=D*H [C*(N1.N1)]\\@ It takes a long time to grow an old friend. -- John Leonard Job cpu time: 0 days 0 hours 0 minutes 50.9 seconds. File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 5 16:08:56 2019.