Entering Gaussian System, Link 0=g09 Input=CN.inp Output=CN.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-190226.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 190227. 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-pVTZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Tue Mar 26 19:07:17 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C N 1 R Variables: R 1.16945 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= 12 14 AtmWgt= 12.0000000 14.0030740 NucSpn= 0 2 AtZEff= 0.0000000 0.0000000 NQMom= 0.0000000 2.0440000 NMagM= 0.0000000 0.4037610 AtZNuc= 6.0000000 7.0000000 Leave Link 101 at Tue Mar 26 19:07:18 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 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.169451 --------------------------------------------------------------------- Stoichiometry CN(2) Framework group C*V[C*(CN)] 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 6 0 0.000000 0.000000 -0.629705 2 7 0 0.000000 0.000000 0.539747 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 57.1838002 57.1838002 Leave Link 202 at Tue Mar 26 19:07:18 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 6 primitive shells out of 52 were deleted. AO basis set (Overlap normalization): Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -1.189969085987 0.8236000000D+04 0.5419783203D-03 0.1235000000D+04 0.4192873817D-02 0.2808000000D+03 0.2152216205D-01 0.7927000000D+02 0.8353432195D-01 0.2559000000D+02 0.2395828457D+00 0.8997000000D+01 0.4428528419D+00 0.3319000000D+01 0.3517995618D+00 Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 -1.189969085987 0.2808000000D+03 -0.5949224937D-04 0.7927000000D+02 -0.1148158310D-02 0.2559000000D+02 -0.1001913745D-01 0.8997000000D+01 -0.6121949230D-01 0.3319000000D+01 -0.1732698541D+00 0.3643000000D+00 0.1072915192D+01 Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -1.189969085987 0.9059000000D+00 0.1000000000D+01 Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -1.189969085987 0.1285000000D+00 0.1000000000D+01 Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -1.189969085987 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 -1.189969085987 0.3827000000D+00 0.1000000000D+01 Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -1.189969085987 0.1209000000D+00 0.1000000000D+01 Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -1.189969085987 0.1097000000D+01 0.1000000000D+01 Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -1.189969085987 0.3180000000D+00 0.1000000000D+01 Atom C1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 -1.189969085987 0.7610000000D+00 0.1000000000D+01 Atom N2 Shell 11 S 7 bf 31 - 31 0.000000000000 0.000000000000 1.019973502274 0.1142000000D+05 0.5345638595D-03 0.1712000000D+04 0.4134356596D-02 0.3893000000D+03 0.2123353578D-01 0.1100000000D+03 0.8250062241D-01 0.3557000000D+02 0.2381388709D+00 0.1254000000D+02 0.4425515469D+00 0.4644000000D+01 0.3537574220D+00 Atom N2 Shell 12 S 6 bf 32 - 32 0.000000000000 0.000000000000 1.019973502274 0.3893000000D+03 -0.4898673501D-04 0.1100000000D+03 -0.1195273230D-02 0.3557000000D+02 -0.1034907144D-01 0.1254000000D+02 -0.6486801896D-01 0.4644000000D+01 -0.1715524774D+00 0.5118000000D+00 0.1072895678D+01 Atom N2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 1.019973502274 0.1293000000D+01 0.1000000000D+01 Atom N2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 1.019973502274 0.1787000000D+00 0.1000000000D+01 Atom N2 Shell 15 P 3 bf 35 - 37 0.000000000000 0.000000000000 1.019973502274 0.2663000000D+02 0.3980721230D-01 0.5948000000D+01 0.2490026605D+00 0.1742000000D+01 0.8104797267D+00 Atom N2 Shell 16 P 1 bf 38 - 40 0.000000000000 0.000000000000 1.019973502274 0.5550000000D+00 0.1000000000D+01 Atom N2 Shell 17 P 1 bf 41 - 43 0.000000000000 0.000000000000 1.019973502274 0.1725000000D+00 0.1000000000D+01 Atom N2 Shell 18 D 1 bf 44 - 48 0.000000000000 0.000000000000 1.019973502274 0.1654000000D+01 0.1000000000D+01 Atom N2 Shell 19 D 1 bf 49 - 53 0.000000000000 0.000000000000 1.019973502274 0.4690000000D+00 0.1000000000D+01 Atom N2 Shell 20 F 1 bf 54 - 60 0.000000000000 0.000000000000 1.019973502274 0.1093000000D+01 0.1000000000D+01 There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 16 symmetry adapted cartesian basis functions of B1 symmetry. There are 16 symmetry adapted cartesian basis functions of B2 symmetry. There are 26 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 14 symmetry adapted basis functions of B2 symmetry. 60 basis functions, 104 primitive gaussians, 70 cartesian basis functions 7 alpha electrons 6 beta electrons nuclear repulsion energy 19.0050186023 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 19:07:18 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= 60 RedAO= T EigKep= 3.96D-03 NBF= 26 6 14 14 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 26 6 14 14 Leave Link 302 at Tue Mar 26 19:07:18 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 19:07:18 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.21D-01 ExpMax= 1.14D+04 ExpMxC= 3.89D+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= -92.2032730253743 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) The electronic state of the initial guess is 2-SG. Leave Link 401 at Tue Mar 26 19:07:18 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=3678799. IVT= 34246 IEndB= 34246 NGot= 33554432 MDV= 32648561 LenX= 32648561 LenY= 32643220 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -92.1366037067088 DIIS: error= 5.21D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -92.1366037067088 IErMin= 1 ErrMin= 5.21D-02 ErrMax= 5.21D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-01 BMatP= 1.77D-01 IDIUse=3 WtCom= 4.79D-01 WtEn= 5.21D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.443 Goal= None Shift= 0.000 GapD= 0.443 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=5.18D-03 MaxDP=1.74D-01 OVMax= 1.33D-01 Cycle 2 Pass 1 IDiag 1: E= -92.1562952965169 Delta-E= -0.019691589808 Rises=F Damp=F DIIS: error= 5.14D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -92.1562952965169 IErMin= 2 ErrMin= 5.14D-02 ErrMax= 5.14D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-02 BMatP= 1.77D-01 IDIUse=3 WtCom= 4.86D-01 WtEn= 5.14D-01 Coeff-Com: 0.336D+00 0.664D+00 Coeff-En: 0.399D+00 0.601D+00 Coeff: 0.369D+00 0.631D+00 Gap= 0.366 Goal= None Shift= 0.000 RMSDP=3.23D-03 MaxDP=7.68D-02 DE=-1.97D-02 OVMax= 9.51D-02 Cycle 3 Pass 1 IDiag 1: E= -92.2047800283326 Delta-E= -0.048484731816 Rises=F Damp=F DIIS: error= 2.30D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -92.2047800283326 IErMin= 3 ErrMin= 2.30D-02 ErrMax= 2.30D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-02 BMatP= 6.56D-02 IDIUse=3 WtCom= 7.70D-01 WtEn= 2.30D-01 Coeff-Com: -0.270D-01 0.309D+00 0.718D+00 Coeff-En: 0.000D+00 0.870D-01 0.913D+00 Coeff: -0.208D-01 0.258D+00 0.763D+00 Gap= 0.380 Goal= None Shift= 0.000 RMSDP=1.28D-03 MaxDP=4.52D-02 DE=-4.85D-02 OVMax= 3.96D-02 Cycle 4 Pass 1 IDiag 1: E= -92.2163739113688 Delta-E= -0.011593883036 Rises=F Damp=F DIIS: error= 2.20D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -92.2163739113688 IErMin= 4 ErrMin= 2.20D-03 ErrMax= 2.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-04 BMatP= 1.48D-02 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.20D-02 Coeff-Com: -0.100D-01 0.139D-01 0.128D+00 0.868D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.983D-02 0.136D-01 0.125D+00 0.871D+00 Gap= 0.379 Goal= None Shift= 0.000 RMSDP=3.56D-04 MaxDP=8.53D-03 DE=-1.16D-02 OVMax= 4.20D-03 Cycle 5 Pass 1 IDiag 1: E= -92.2172761647138 Delta-E= -0.000902253345 Rises=F Damp=F DIIS: error= 2.27D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -92.2172761647138 IErMin= 4 ErrMin= 2.20D-03 ErrMax= 2.27D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-04 BMatP= 2.39D-04 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.27D-02 Coeff-Com: 0.544D-02 0.217D-02-0.152D+00-0.328D+00 0.147D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.532D-02 0.212D-02-0.149D+00-0.320D+00 0.146D+01 Gap= 0.381 Goal= None Shift= 0.000 RMSDP=3.26D-04 MaxDP=6.02D-03 DE=-9.02D-04 OVMax= 6.15D-03 Cycle 6 Pass 1 IDiag 1: E= -92.2177882524975 Delta-E= -0.000512087784 Rises=F Damp=F DIIS: error= 8.05D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -92.2177882524975 IErMin= 6 ErrMin= 8.05D-04 ErrMax= 8.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-05 BMatP= 1.19D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.05D-03 Coeff-Com: -0.393D-02 0.192D-01 0.838D-01 0.231D-01-0.886D+00 0.176D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.389D-02 0.191D-01 0.832D-01 0.229D-01-0.878D+00 0.176D+01 Gap= 0.383 Goal= None Shift= 0.000 RMSDP=2.08D-04 MaxDP=4.47D-03 DE=-5.12D-04 OVMax= 3.56D-03 Cycle 7 Pass 1 IDiag 1: E= -92.2179129592055 Delta-E= -0.000124706708 Rises=F Damp=F DIIS: error= 1.63D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -92.2179129592055 IErMin= 7 ErrMin= 1.63D-04 ErrMax= 1.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.75D-07 BMatP= 1.47D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.63D-03 Coeff-Com: -0.552D-03-0.183D-02 0.134D-01 0.581D-01-0.814D-01-0.339D+00 Coeff-Com: 0.135D+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: -0.551D-03-0.183D-02 0.134D-01 0.580D-01-0.813D-01-0.338D+00 Coeff: 0.135D+01 Gap= 0.383 Goal= None Shift= 0.000 RMSDP=6.31D-05 MaxDP=1.24D-03 DE=-1.25D-04 OVMax= 1.01D-03 Cycle 8 Pass 1 IDiag 1: E= -92.2179193611289 Delta-E= -0.000006401923 Rises=F Damp=F DIIS: error= 3.60D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -92.2179193611289 IErMin= 8 ErrMin= 3.60D-05 ErrMax= 3.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-08 BMatP= 7.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.249D-03-0.132D-02-0.455D-02-0.459D-02 0.454D-01-0.624D-01 Coeff-Com: -0.288D-01 0.106D+01 Coeff: 0.249D-03-0.132D-02-0.455D-02-0.459D-02 0.454D-01-0.624D-01 Coeff: -0.288D-01 0.106D+01 Gap= 0.383 Goal= None Shift= 0.000 RMSDP=6.18D-06 MaxDP=1.73D-04 DE=-6.40D-06 OVMax= 8.53D-05 Cycle 9 Pass 1 IDiag 1: E= -92.2179193891362 Delta-E= -0.000000028007 Rises=F Damp=F DIIS: error= 1.22D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -92.2179193891362 IErMin= 9 ErrMin= 1.22D-05 ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-09 BMatP= 3.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.945D-05-0.126D-03 0.444D-04-0.490D-03 0.196D-02 0.528D-02 Coeff-Com: -0.304D-01 0.216D-01 0.100D+01 Coeff: 0.945D-05-0.126D-03 0.444D-04-0.490D-03 0.196D-02 0.528D-02 Coeff: -0.304D-01 0.216D-01 0.100D+01 Gap= 0.383 Goal= None Shift= 0.000 RMSDP=1.86D-06 MaxDP=4.24D-05 DE=-2.80D-08 OVMax= 3.19D-05 Cycle 10 Pass 1 IDiag 1: E= -92.2179193947139 Delta-E= -0.000000005578 Rises=F Damp=F DIIS: error= 3.73D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -92.2179193947139 IErMin=10 ErrMin= 3.73D-06 ErrMax= 3.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-10 BMatP= 5.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.804D-05-0.269D-05 0.205D-03 0.375D-03-0.149D-02 0.194D-02 Coeff-Com: 0.569D-02-0.595D-01-0.163D-01 0.107D+01 Coeff: -0.804D-05-0.269D-05 0.205D-03 0.375D-03-0.149D-02 0.194D-02 Coeff: 0.569D-02-0.595D-01-0.163D-01 0.107D+01 Gap= 0.383 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=3.00D-05 DE=-5.58D-09 OVMax= 1.30D-05 Cycle 11 Pass 1 IDiag 1: E= -92.2179193956963 Delta-E= -0.000000000982 Rises=F Damp=F DIIS: error= 4.97D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -92.2179193956963 IErMin=11 ErrMin= 4.97D-07 ErrMax= 4.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-12 BMatP= 4.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.237D-06 0.884D-06-0.159D-05 0.918D-06-0.669D-04 0.882D-04 Coeff-Com: 0.137D-02-0.348D-02-0.478D-01 0.398D-01 0.101D+01 Coeff: -0.237D-06 0.884D-06-0.159D-05 0.918D-06-0.669D-04 0.882D-04 Coeff: 0.137D-02-0.348D-02-0.478D-01 0.398D-01 0.101D+01 Gap= 0.383 Goal= None Shift= 0.000 RMSDP=1.96D-07 MaxDP=3.81D-06 DE=-9.82D-10 OVMax= 1.96D-06 Cycle 12 Pass 1 IDiag 1: E= -92.2179193957180 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 5.05D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -92.2179193957180 IErMin=12 ErrMin= 5.05D-08 ErrMax= 5.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.32D-14 BMatP= 8.29D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.263D-06 0.545D-06-0.697D-05-0.215D-04 0.374D-04-0.478D-04 Coeff-Com: -0.347D-03 0.245D-02 0.354D-02-0.506D-01-0.336D-01 0.108D+01 Coeff: 0.263D-06 0.545D-06-0.697D-05-0.215D-04 0.374D-04-0.478D-04 Coeff: -0.347D-03 0.245D-02 0.354D-02-0.506D-01-0.336D-01 0.108D+01 Gap= 0.383 Goal= None Shift= 0.000 RMSDP=2.88D-08 MaxDP=7.48D-07 DE=-2.16D-11 OVMax= 2.43D-07 Cycle 13 Pass 1 IDiag 1: E= -92.2179193957185 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.65D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -92.2179193957185 IErMin=13 ErrMin= 8.65D-09 ErrMax= 8.65D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-15 BMatP= 9.32D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-07 0.559D-07 0.258D-06-0.749D-07 0.443D-05-0.174D-05 Coeff-Com: -0.310D-04-0.280D-04 0.593D-03 0.118D-02-0.118D-01-0.325D-01 Coeff-Com: 0.104D+01 Coeff: -0.135D-07 0.559D-07 0.258D-06-0.749D-07 0.443D-05-0.174D-05 Coeff: -0.310D-04-0.280D-04 0.593D-03 0.118D-02-0.118D-01-0.325D-01 Coeff: 0.104D+01 Gap= 0.383 Goal= None Shift= 0.000 RMSDP=2.39D-09 MaxDP=4.88D-08 DE=-4.83D-13 OVMax= 1.86D-08 SCF Done: E(ROHF) = -92.2179193957 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0025 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 9.199050968137D+01 PE=-2.540126717123D+02 EE= 5.079922403290D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Tue Mar 26 19:07:20 2019, MaxMem= 33554432 cpu: 0.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 ExpMin= 1.21D-01 ExpMax= 1.14D+04 ExpMxC= 3.89D+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 1.92D-04 Largest core mixing into a valence orbital is 3.66D-05 Largest valence mixing into a core orbital is 2.12D-04 Largest core mixing into a valence orbital is 4.33D-05 Range of M.O.s used for correlation: 3 60 NBasis= 60 NAE= 7 NBE= 6 NFC= 2 NFV= 0 NROrb= 58 NOA= 5 NOB= 4 NVA= 53 NVB= 54 Singles contribution to E2= -0.2705609713D-02 Leave Link 801 at Tue Mar 26 19:07:20 2019, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 5 LenV= 33264091 LASXX= 116060 LTotXX= 116060 LenRXX= 116060 LTotAB= 124767 MaxLAS= 720650 LenRXY= 720650 NonZer= 769370 LenScr= 1572864 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 2409574 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 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. ModeAB= 2 MOrb= 4 LenV= 33264091 LASXX= 93557 LTotXX= 93557 LenRXX= 576520 LTotAB= 83367 MaxLAS= 576520 LenRXY= 83367 NonZer= 615496 LenScr= 1441792 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 2101679 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 4. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1636231579D-01 E2= -0.4495874342D-01 alpha-beta T2 = 0.8782927723D-01 E2= -0.2375507488D+00 beta-beta T2 = 0.1543264830D-01 E2= -0.3801103021D-01 ANorm= 0.1059305304D+01 E2 = -0.3232261321D+00 EUMP2 = -0.92541145527834D+02 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.92217919396D+02 E(PMP2)= -0.92541145528D+02 Leave Link 804 at Tue Mar 26 19:07:22 2019, MaxMem= 33554432 cpu: 1.2 (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=3622503. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. MP4(R+Q)= 0.30295491D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 8.1645139D-02 conv= 1.00D-05. RLE energy= -0.3141423024 E3= 0.61346629D-02 EROMP3= -0.92535010865D+02 E4(SDQ)= -0.11033192D-01 ROMP4(SDQ)= -0.92546044057D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.31387410 E(Corr)= -92.531793494 NORM(A)= 0.10550917D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 3.7918869D-01 conv= 1.00D-05. RLE energy= -0.3128324319 DE(Corr)= -0.30761008 E(CORR)= -92.525529481 Delta= 6.26D-03 NORM(A)= 0.10546360D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 3.0484379D-01 conv= 1.00D-05. RLE energy= -0.3194490239 DE(Corr)= -0.31095927 E(CORR)= -92.528878665 Delta=-3.35D-03 NORM(A)= 0.10600208D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 1.9046958D-01 conv= 1.00D-05. RLE energy= -0.3344318581 DE(Corr)= -0.31677988 E(CORR)= -92.534699275 Delta=-5.82D-03 NORM(A)= 0.11028248D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 2.0700737D-01 conv= 1.00D-05. RLE energy= -0.3320177637 DE(Corr)= -0.33800318 E(CORR)= -92.555922575 Delta=-2.12D-02 NORM(A)= 0.10953973D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 7.2961583D-02 conv= 1.00D-05. RLE energy= -0.3295569611 DE(Corr)= -0.33255883 E(CORR)= -92.550478222 Delta= 5.44D-03 NORM(A)= 0.10907661D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 1.4052455D-02 conv= 1.00D-05. RLE energy= -0.3294429107 DE(Corr)= -0.32935449 E(CORR)= -92.547273885 Delta= 3.20D-03 NORM(A)= 0.10937913D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 8.7782772D-03 conv= 1.00D-05. RLE energy= -0.3296308403 DE(Corr)= -0.32970400 E(CORR)= -92.547623400 Delta=-3.50D-04 NORM(A)= 0.10944574D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 3.9254371D-03 conv= 1.00D-05. RLE energy= -0.3296349472 DE(Corr)= -0.32957203 E(CORR)= -92.547491425 Delta= 1.32D-04 NORM(A)= 0.10948983D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 2.0230730D-03 conv= 1.00D-05. RLE energy= -0.3295928599 DE(Corr)= -0.32962326 E(CORR)= -92.547542656 Delta=-5.12D-05 NORM(A)= 0.10947742D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 8.2368250D-04 conv= 1.00D-05. RLE energy= -0.3296218104 DE(Corr)= -0.32960719 E(CORR)= -92.547526588 Delta= 1.61D-05 NORM(A)= 0.10948246D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 3.9478927D-04 conv= 1.00D-05. RLE energy= -0.3296008737 DE(Corr)= -0.32960496 E(CORR)= -92.547524357 Delta= 2.23D-06 NORM(A)= 0.10948243D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 1.5787861D-04 conv= 1.00D-05. RLE energy= -0.3296129472 DE(Corr)= -0.32960995 E(CORR)= -92.547529341 Delta=-4.98D-06 NORM(A)= 0.10948456D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 9.2741504D-05 conv= 1.00D-05. RLE energy= -0.3296090520 DE(Corr)= -0.32960935 E(CORR)= -92.547528747 Delta= 5.94D-07 NORM(A)= 0.10948500D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 5.6348015D-05 conv= 1.00D-05. RLE energy= -0.3296106585 DE(Corr)= -0.32961073 E(CORR)= -92.547530123 Delta=-1.38D-06 NORM(A)= 0.10948516D+01 Iteration Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 2.3271739D-05 conv= 1.00D-05. RLE energy= -0.3296102455 DE(Corr)= -0.32961010 E(CORR)= -92.547529497 Delta= 6.26D-07 NORM(A)= 0.10948517D+01 Iteration Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 9.5616635D-06 conv= 1.00D-05. RLE energy= -0.3296098541 DE(Corr)= -0.32961006 E(CORR)= -92.547529456 Delta= 4.14D-08 NORM(A)= 0.10948513D+01 CI/CC converged in 17 iterations to DelEn= 4.14D-08 Conv= 1.00D-07 ErrA1= 9.56D-06 Conv= 1.00D-05 Dominant configurations: *********************** Spin Case I J A B Value BB 4 7 -0.215008D+00 Largest amplitude= 2.15D-01 Time for triples= 54.64 seconds. T4(CCSD)= -0.23503313D-01 T5(CCSD)= 0.36510891D-02 CCSD(T)= -0.92567381680D+02 Discarding MO integrals. Leave Link 913 at Tue Mar 26 19:15:16 2019, MaxMem= 33554432 cpu: 62.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) The electronic state is 2-SG. Alpha occ. eigenvalues -- -15.63021 -11.36792 -1.26762 -0.72836 -0.58850 Alpha occ. eigenvalues -- -0.52261 -0.52261 Alpha virt. eigenvalues -- 0.14219 0.14219 0.27084 0.38083 0.42881 Alpha virt. eigenvalues -- 0.42881 0.61177 0.70675 0.70675 0.79369 Alpha virt. eigenvalues -- 0.79369 0.81212 1.01996 1.01996 1.08682 Alpha virt. eigenvalues -- 1.40125 1.40125 1.53372 1.76980 1.76980 Alpha virt. eigenvalues -- 2.03353 2.30155 2.30155 2.51893 2.90302 Alpha virt. eigenvalues -- 2.90302 3.02005 3.02005 3.08608 3.13547 Alpha virt. eigenvalues -- 3.13547 3.22867 3.22867 3.30126 3.30126 Alpha virt. eigenvalues -- 3.44180 3.74721 3.74721 4.29142 4.30331 Alpha virt. eigenvalues -- 4.30331 4.79676 4.79676 4.96571 4.96571 Alpha virt. eigenvalues -- 5.25031 5.25031 5.42636 5.78689 5.94575 Alpha virt. eigenvalues -- 5.94575 6.44393 13.11990 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -15.63021 -11.36792 -1.26762 -0.72836 -0.58850 1 1 C 1S 0.00015 0.97890 -0.13580 0.11053 0.00000 2 2S 0.00084 -0.00889 0.29086 -0.28347 0.00000 3 3S 0.00045 0.04038 0.06904 -0.06939 0.00000 4 4S -0.00209 0.00226 0.08472 -0.05745 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.21730 6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PZ 0.00039 -0.00139 0.12745 -0.06028 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.28935 9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 6PZ 0.00043 0.00143 0.12401 -0.04134 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.15868 12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 7PZ -0.00111 -0.00009 0.02374 0.02633 0.00000 14 8D 0 -0.00008 0.00042 0.02131 -0.00977 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.00000 0.02121 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 -0.00012 0.00040 0.01633 0.00518 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.00000 0.03268 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 10F 0 -0.00045 0.00035 0.00802 -0.00413 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00941 26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 N 1S 0.97803 -0.00072 -0.17560 -0.11771 0.00000 32 2S -0.00861 0.00038 0.40092 0.32338 0.00000 33 3S 0.04188 -0.00024 0.10491 0.09065 0.00000 34 4S 0.00452 0.00037 0.12243 0.31685 0.00000 35 5PX 0.00000 0.00000 0.00000 0.00000 0.23972 36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5PZ -0.00227 -0.00010 -0.10357 0.25246 0.00000 38 6PX 0.00000 0.00000 0.00000 0.00000 0.31519 39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 6PZ 0.00121 -0.00066 -0.10712 0.30774 0.00000 41 7PX 0.00000 0.00000 0.00000 0.00000 0.20323 42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 7PZ -0.00089 -0.00067 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0.00000 0.00000 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 2 N 1S 2.00290 32 2S -0.02407 0.53228 33 3S 0.01232 0.10803 0.04207 34 4S -0.01585 0.25011 0.04376 0.23438 35 5PX 0.00000 0.00000 0.00000 0.00000 0.11493 36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 6PX 0.00000 0.00000 0.00000 0.00000 0.09210 39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 7PX 0.00000 0.00000 0.00000 0.00000 0.02117 42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 5PY 0.11493 37 5PZ 0.00000 0.16773 38 6PX 0.00000 0.00000 0.19869 39 6PY 0.09210 0.00000 0.00000 0.19869 40 6PZ 0.00000 0.12054 0.00000 0.00000 0.23411 41 7PX 0.00000 0.00000 0.08550 0.00000 0.00000 42 7PY 0.02117 0.00000 0.00000 0.08550 0.00000 43 7PZ 0.00000 0.02466 0.00000 0.00000 0.09111 44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 7PX 0.08261 42 7PY 0.00000 0.08261 43 7PZ 0.00000 0.00000 0.08764 44 8D 0 0.00000 0.00000 0.00000 0.00083 45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00058 46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 9D 0 0.00000 0.00000 0.00000 0.00051 0.00000 50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00059 51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 8D-1 0.00058 47 8D+2 0.00000 0.00000 48 8D-2 0.00000 0.00000 0.00000 49 9D 0 0.00000 0.00000 0.00000 0.00123 50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00221 51 9D-1 0.00059 0.00000 0.00000 0.00000 0.00000 52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000 55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000 56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 9D-1 0.00221 52 9D+2 0.00000 0.00000 53 9D-2 0.00000 0.00000 0.00000 54 10F 0 0.00000 0.00000 0.00000 0.00009 55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00010 56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000 57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000 59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 10F-1 0.00010 57 10F+2 0.00000 0.00000 58 10F-2 0.00000 0.00000 0.00000 59 10F+3 0.00000 0.00000 0.00000 0.00000 60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 C 1S 1.96490 0.98309 0.98180 0.00129 2 2S 0.80747 0.49948 0.30799 0.19150 3 3S 0.18420 0.10825 0.07595 0.03230 4 4S 0.31907 0.25456 0.06451 0.19004 5 5PX 0.22304 0.11152 0.11152 0.00000 6 5PY 0.22304 0.11152 0.11152 0.00000 7 5PZ 0.28745 0.23342 0.05404 0.17938 8 6PX 0.44302 0.22151 0.22151 0.00000 9 6PY 0.44302 0.22151 0.22151 0.00000 10 6PZ 0.41400 0.34691 0.06709 0.27982 11 7PX 0.21228 0.10614 0.10614 0.00000 12 7PY 0.21228 0.10614 0.10614 0.00000 13 7PZ 0.09316 0.07144 0.02172 0.04972 14 8D 0 0.00835 0.00419 0.00416 0.00003 15 8D+1 0.00721 0.00361 0.00361 0.00000 16 8D-1 0.00721 0.00361 0.00361 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 0.01251 0.00646 0.00605 0.00041 20 9D+1 0.02428 0.01214 0.01214 0.00000 21 9D-1 0.02428 0.01214 0.01214 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 10F 0 0.00211 0.00130 0.00081 0.00049 25 10F+1 0.00386 0.00193 0.00193 0.00000 26 10F-1 0.00386 0.00193 0.00193 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 30 10F-3 0.00000 0.00000 0.00000 0.00000 31 2 N 1S 1.96463 0.98234 0.98229 0.00005 32 2S 0.98236 0.49174 0.49062 0.00112 33 3S 0.22553 0.11306 0.11247 0.00058 34 4S 0.46547 0.23778 0.22769 0.01008 35 5PX 0.25586 0.12793 0.12793 0.00000 36 5PY 0.25586 0.12793 0.12793 0.00000 37 5PZ 0.37373 0.20639 0.16735 0.03904 38 6PX 0.49747 0.24874 0.24874 0.00000 39 6PY 0.49747 0.24874 0.24874 0.00000 40 6PZ 0.61277 0.32656 0.28621 0.04035 41 7PX 0.30798 0.15399 0.15399 0.00000 42 7PY 0.30798 0.15399 0.15399 0.00000 43 7PZ 0.26616 0.12511 0.14105 -0.01594 44 8D 0 0.00515 0.00282 0.00233 0.00048 45 8D+1 0.00354 0.00177 0.00177 0.00000 46 8D-1 0.00354 0.00177 0.00177 0.00000 47 8D+2 0.00000 0.00000 0.00000 0.00000 48 8D-2 0.00000 0.00000 0.00000 0.00000 49 9D 0 0.00994 0.00451 0.00543 -0.00091 50 9D+1 0.01984 0.00992 0.00992 0.00000 51 9D-1 0.01984 0.00992 0.00992 0.00000 52 9D+2 0.00000 0.00000 0.00000 0.00000 53 9D-2 0.00000 0.00000 0.00000 0.00000 54 10F 0 0.00105 0.00060 0.00044 0.00016 55 10F+1 0.00161 0.00080 0.00080 0.00000 56 10F-1 0.00161 0.00080 0.00080 0.00000 57 10F+2 0.00000 0.00000 0.00000 0.00000 58 10F-2 0.00000 0.00000 0.00000 0.00000 59 10F+3 0.00000 0.00000 0.00000 0.00000 60 10F-3 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 C 4.962400 0.958207 2 N 0.958207 6.121187 Atomic-Atomic Spin Densities. 1 2 1 C 0.947860 -0.022874 2 N -0.022874 0.097887 Mulliken charges and spin densities: 1 2 1 C 0.079393 0.924987 2 N -0.079393 0.075013 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.079393 0.924987 2 N -0.079393 0.075013 Electronic spatial extent (au): = 39.8307 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.2630 Tot= 2.2630 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.1082 YY= -11.1082 ZZ= -10.1345 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3246 YY= -0.3246 ZZ= 0.6491 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.8980 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0413 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0413 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.2189 YYYY= -11.2189 ZZZZ= -32.4096 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.7396 XXZZ= -7.0263 YYZZ= -7.0263 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.900501860234D+01 E-N=-2.540126716747D+02 KE= 9.199050968137D+01 Symmetry A1 KE= 8.649162563094D+01 Symmetry A2 KE= 3.114954281398D-52 Symmetry B1 KE= 2.749442025216D+00 Symmetry B2 KE= 2.749442025216D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -15.630205 22.131784 2 O -11.367916 16.028055 3 O -1.267625 2.241782 4 O -0.728362 2.058602 5 O -0.588504 1.374721 6 O -0.522614 1.374721 7 O -0.522614 1.571180 8 V 0.142188 1.232224 9 V 0.142188 1.232224 10 V 0.270841 0.559859 11 V 0.380828 0.995237 12 V 0.428813 1.089098 13 V 0.428813 1.089098 14 V 0.611767 1.176356 15 V 0.706748 1.552846 16 V 0.706748 1.552846 17 V 0.793691 1.099695 18 V 0.793691 1.099695 19 V 0.812118 2.229118 20 V 1.019961 1.564985 21 V 1.019961 1.564985 22 V 1.086824 2.030014 23 V 1.401249 1.750909 24 V 1.401249 1.750909 25 V 1.533724 3.480480 26 V 1.769795 2.358200 27 V 1.769795 2.358200 28 V 2.033534 3.735222 29 V 2.301555 4.927432 30 V 2.301555 4.927432 31 V 2.518934 4.755443 32 V 2.903022 3.411997 33 V 2.903022 3.411997 34 V 3.020054 3.665616 35 V 3.020054 3.665616 36 V 3.086076 5.795411 37 V 3.135472 4.637449 38 V 3.135472 4.637449 39 V 3.228665 4.365526 40 V 3.228665 4.365526 41 V 3.301262 6.189880 42 V 3.301262 6.189880 43 V 3.441798 5.376214 44 V 3.747214 5.284770 45 V 3.747214 5.284770 46 V 4.291415 6.606093 47 V 4.303308 4.976825 48 V 4.303308 4.976825 49 V 4.796764 5.970065 50 V 4.796764 5.970065 51 V 4.965708 6.342136 52 V 4.965708 6.342136 53 V 5.250307 6.883614 54 V 5.250307 6.883614 55 V 5.426359 10.036474 56 V 5.786888 9.156008 57 V 5.945748 7.264258 58 V 5.945748 7.264258 59 V 6.443933 16.091402 60 V 13.119900 31.027385 Total kinetic energy from orbitals= 9.356168988837D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.81420 915.31961 326.60879 305.31776 2 N(14) 0.03876 12.52381 4.46881 4.17749 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.455809 -0.455809 0.911617 2 Atom -0.203571 -0.203571 0.407141 -------------------------------------------------------- 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 -0.4558 -61.165 -21.825 -20.402 0.0000 1.0000 0.0000 1 C(13) Bbb -0.4558 -61.165 -21.825 -20.402 1.0000 0.0000 0.0000 Bcc 0.9116 122.330 43.650 40.805 0.0000 0.0000 1.0000 Baa -0.2036 -7.851 -2.802 -2.619 0.0000 1.0000 0.0000 2 N(14) Bbb -0.2036 -7.851 -2.802 -2.619 1.0000 0.0000 0.0000 Bcc 0.4071 15.703 5.603 5.238 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Mar 26 19:15:16 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\C1N1(2)\LOOS\26-Mar-2019\ 0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,2\C\N,1,1.16945125\\Ve rsion=ES64L-G09RevD.01\State=2-SG\HF=-92.2179194\MP2=-92.5411455\MP3=- 92.5350109\PUHF=-92.2179194\PMP2-0=-92.5411455\MP4SDQ=-92.5460441\CCSD =-92.5475295\CCSD(T)=-92.5673817\RMSD=2.387e-09\PG=C*V [C*(C1N1)]\\@ SCIENCE IS A VERY HUMAN FORM OF KNOWLEDGE. WE ARE ALWAYS AT THE BRINK OF THE KNOWN, WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. -- J. BRONOWSKI Job cpu time: 0 days 0 hours 1 minutes 5.5 seconds. File lengths (MBytes): RWF= 98 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 26 19:15:16 2019.