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/42958/Gau-101790.inp" -scrdir="/mnt/beegfs/tmpdir/42958/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 101791. 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 18:29:35 2019, MaxMem= 13421772800 cpu: 3.0 (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 Thu Apr 4 18:29:35 2019, MaxMem= 13421772800 cpu: 1.4 (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 Thu Apr 4 18:29:35 2019, MaxMem= 13421772800 cpu: 0.4 (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 C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -1.189969085987 0.6665000000D+04 0.6935163173D-03 0.1000000000D+04 0.5341502433D-02 0.2280000000D+03 0.2713667141D-01 0.6471000000D+02 0.1019923853D+00 0.2106000000D+02 0.2755086365D+00 0.7495000000D+01 0.4510864331D+00 0.2797000000D+01 0.2875657448D+00 Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -1.189969085987 0.6665000000D+04 0.7733547404D-05 0.2280000000D+03 0.2780721367D-03 0.6471000000D+02 -0.2578756542D-02 0.2106000000D+02 -0.8950876838D-02 0.7495000000D+01 -0.1060588547D+00 0.2797000000D+01 -0.1315176856D+00 0.5215000000D+00 0.1099486598D+01 Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -1.189969085987 0.1596000000D+00 0.1000000000D+01 Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -1.189969085987 0.4690000000D-01 0.1000000000D+01 Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -1.189969085987 0.9439000000D+01 0.5697925159D-01 0.2002000000D+01 0.3132072115D+00 0.5456000000D+00 0.7603767417D+00 Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 -1.189969085987 0.1517000000D+00 0.1000000000D+01 Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -1.189969085987 0.4041000000D-01 0.1000000000D+01 Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -1.189969085987 0.5500000000D+00 0.1000000000D+01 Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -1.189969085987 0.1510000000D+00 0.1000000000D+01 Atom N2 Shell 10 S 7 bf 24 - 24 0.000000000000 0.000000000000 1.019973502274 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 1.019973502274 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 1.019973502274 0.2248000000D+00 0.1000000000D+01 Atom N2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 1.019973502274 0.6124000000D-01 0.1000000000D+01 Atom N2 Shell 14 P 3 bf 28 - 30 0.000000000000 0.000000000000 1.019973502274 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 1.019973502274 0.2185000000D+00 0.1000000000D+01 Atom N2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 1.019973502274 0.5611000000D-01 0.1000000000D+01 Atom N2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 1.019973502274 0.8170000000D+00 0.1000000000D+01 Atom N2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 1.019973502274 0.2300000000D+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 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 Thu Apr 4 18:29:36 2019, MaxMem= 13421772800 cpu: 1.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 46 RedAO= T EigKep= 2.06D-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 18:29:36 2019, MaxMem= 13421772800 cpu: 3.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Apr 4 18:29:36 2019, MaxMem= 13421772800 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 4.04D-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= -92.1686002726141 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) The electronic state of the initial guess is 2-SG. Leave Link 401 at Thu Apr 4 18:29:36 2019, MaxMem= 13421772800 cpu: 4.1 (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=1457095. 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= -92.1384192654766 DIIS: error= 3.64D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -92.1384192654766 IErMin= 1 ErrMin= 3.64D-02 ErrMax= 3.64D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.28D-02 BMatP= 8.28D-02 IDIUse=3 WtCom= 6.36D-01 WtEn= 3.64D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.338 Goal= None Shift= 0.000 GapD= 0.338 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=7.92D-03 MaxDP=1.02D-01 OVMax= 1.32D-01 Cycle 2 Pass 1 IDiag 1: E= -92.1607526265839 Delta-E= -0.022333361107 Rises=F Damp=T DIIS: error= 1.85D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -92.1607526265839 IErMin= 2 ErrMin= 1.85D-02 ErrMax= 1.85D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-02 BMatP= 8.28D-02 IDIUse=3 WtCom= 8.15D-01 WtEn= 1.85D-01 Coeff-Com: -0.612D-01 0.106D+01 Coeff-En: 0.566D-01 0.943D+00 Coeff: -0.394D-01 0.104D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=5.81D-03 MaxDP=9.29D-02 DE=-2.23D-02 OVMax= 1.12D-01 Cycle 3 Pass 1 IDiag 1: E= -92.1908615472880 Delta-E= -0.030108920704 Rises=F Damp=F DIIS: error= 1.28D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -92.1908615472880 IErMin= 3 ErrMin= 1.28D-02 ErrMax= 1.28D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.11D-03 BMatP= 1.21D-02 IDIUse=3 WtCom= 8.72D-01 WtEn= 1.28D-01 Coeff-Com: -0.243D+00 0.501D+00 0.742D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.212D+00 0.437D+00 0.775D+00 Gap= 0.313 Goal= None Shift= 0.000 RMSDP=3.84D-03 MaxDP=8.74D-02 DE=-3.01D-02 OVMax= 7.51D-02 Cycle 4 Pass 1 IDiag 1: E= -92.1991675545915 Delta-E= -0.008306007304 Rises=F Damp=F DIIS: error= 3.42D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -92.1991675545915 IErMin= 4 ErrMin= 3.42D-03 ErrMax= 3.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-04 BMatP= 8.11D-03 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.42D-02 Coeff-Com: -0.694D-01 0.113D+00 0.954D-01 0.861D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.670D-01 0.109D+00 0.922D-01 0.866D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=2.83D-03 MaxDP=5.34D-02 DE=-8.31D-03 OVMax= 1.74D-02 Cycle 5 Pass 1 IDiag 1: E= -92.1998982880103 Delta-E= -0.000730733419 Rises=F Damp=F DIIS: error= 2.02D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -92.1998982880103 IErMin= 5 ErrMin= 2.02D-03 ErrMax= 2.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-04 BMatP= 3.71D-04 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.02D-02 Coeff-Com: -0.180D-01 0.394D-01-0.133D+00-0.540D-01 0.117D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.176D-01 0.386D-01-0.131D+00-0.529D-01 0.116D+01 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=1.65D-03 MaxDP=3.01D-02 DE=-7.31D-04 OVMax= 1.19D-02 Cycle 6 Pass 1 IDiag 1: E= -92.2003944599038 Delta-E= -0.000496171893 Rises=F Damp=F DIIS: error= 9.15D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -92.2003944599038 IErMin= 6 ErrMin= 9.15D-04 ErrMax= 9.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-05 BMatP= 2.39D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.15D-03 Coeff-Com: -0.113D-01 0.256D-01-0.501D-01-0.136D+00 0.307D+00 0.865D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.112D-01 0.253D-01-0.496D-01-0.135D+00 0.304D+00 0.866D+00 Gap= 0.309 Goal= None Shift= 0.000 RMSDP=8.98D-04 MaxDP=1.73D-02 DE=-4.96D-04 OVMax= 4.42D-03 Cycle 7 Pass 1 IDiag 1: E= -92.2005147985616 Delta-E= -0.000120338658 Rises=F Damp=F DIIS: error= 4.35D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -92.2005147985616 IErMin= 7 ErrMin= 4.35D-04 ErrMax= 4.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.04D-06 BMatP= 3.72D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.35D-03 Coeff-Com: -0.228D-02 0.442D-02 0.181D-02-0.349D-01-0.141D+00 0.559D-01 Coeff-Com: 0.112D+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: -0.227D-02 0.440D-02 0.181D-02-0.348D-01-0.140D+00 0.556D-01 Coeff: 0.112D+01 Gap= 0.310 Goal= None Shift= 0.000 RMSDP=2.83D-04 MaxDP=4.52D-03 DE=-1.20D-04 OVMax= 2.79D-03 Cycle 8 Pass 1 IDiag 1: E= -92.2005655499457 Delta-E= -0.000050751384 Rises=F Damp=F DIIS: error= 2.09D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -92.2005655499457 IErMin= 8 ErrMin= 2.09D-04 ErrMax= 2.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-06 BMatP= 9.04D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.09D-03 Coeff-Com: 0.194D-02-0.457D-02 0.135D-01 0.275D-01-0.431D-01-0.345D+00 Coeff-Com: -0.892D-01 0.144D+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: 0.194D-02-0.456D-02 0.135D-01 0.274D-01-0.430D-01-0.344D+00 Coeff: -0.890D-01 0.144D+01 Gap= 0.311 Goal= None Shift= 0.000 RMSDP=1.88D-04 MaxDP=2.88D-03 DE=-5.08D-05 OVMax= 1.33D-03 Cycle 9 Pass 1 IDiag 1: E= -92.2005747087723 Delta-E= -0.000009158827 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -92.2005747087723 IErMin= 9 ErrMin= 1.04D-04 ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-07 BMatP= 1.11D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 Coeff-Com: 0.981D-03-0.215D-02 0.377D-02 0.106D-01 0.141D-01-0.817D-01 Coeff-Com: -0.148D+00 0.432D+00 0.770D+00 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: 0.980D-03-0.215D-02 0.377D-02 0.106D-01 0.141D-01-0.816D-01 Coeff: -0.148D+00 0.432D+00 0.770D+00 Gap= 0.311 Goal= None Shift= 0.000 RMSDP=3.79D-05 MaxDP=6.41D-04 DE=-9.16D-06 OVMax= 5.98D-04 Cycle 10 Pass 1 IDiag 1: E= -92.2005750229905 Delta-E= -0.000000314218 Rises=F Damp=F DIIS: error= 2.59D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -92.2005750229905 IErMin=10 ErrMin= 2.59D-05 ErrMax= 2.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-08 BMatP= 2.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.240D-03-0.458D-03-0.836D-03-0.308D-03 0.667D-02 0.312D-01 Coeff-Com: 0.488D-02-0.109D+00 0.783D-01 0.990D+00 Coeff: 0.240D-03-0.458D-03-0.836D-03-0.308D-03 0.667D-02 0.312D-01 Coeff: 0.488D-02-0.109D+00 0.783D-01 0.990D+00 Gap= 0.311 Goal= None Shift= 0.000 RMSDP=1.44D-05 MaxDP=2.41D-04 DE=-3.14D-07 OVMax= 1.72D-04 Cycle 11 Pass 1 IDiag 1: E= -92.2005750788895 Delta-E= -0.000000055899 Rises=F Damp=F DIIS: error= 4.70D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -92.2005750788895 IErMin=11 ErrMin= 4.70D-06 ErrMax= 4.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.21D-10 BMatP= 3.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.554D-04-0.123D-03-0.302D-04-0.115D-03-0.151D-02 0.799D-02 Coeff-Com: 0.127D-01-0.450D-01-0.269D-01 0.239D+00 0.814D+00 Coeff: 0.554D-04-0.123D-03-0.302D-04-0.115D-03-0.151D-02 0.799D-02 Coeff: 0.127D-01-0.450D-01-0.269D-01 0.239D+00 0.814D+00 Gap= 0.311 Goal= None Shift= 0.000 RMSDP=5.87D-06 MaxDP=1.19D-04 DE=-5.59D-08 OVMax= 3.32D-05 Cycle 12 Pass 1 IDiag 1: E= -92.2005750802272 Delta-E= -0.000000001338 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -92.2005750802272 IErMin=12 ErrMin= 1.08D-06 ErrMax= 1.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-11 BMatP= 7.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D-04-0.410D-04 0.115D-03 0.280D-03-0.627D-03-0.284D-02 Coeff-Com: -0.806D-03 0.838D-02-0.122D-02-0.516D-01-0.102D-01 0.106D+01 Coeff: 0.175D-04-0.410D-04 0.115D-03 0.280D-03-0.627D-03-0.284D-02 Coeff: -0.806D-03 0.838D-02-0.122D-02-0.516D-01-0.102D-01 0.106D+01 Gap= 0.311 Goal= None Shift= 0.000 RMSDP=8.21D-07 MaxDP=1.64D-05 DE=-1.34D-09 OVMax= 4.21D-06 Cycle 13 Pass 1 IDiag 1: E= -92.2005750802435 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 5.26D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -92.2005750802435 IErMin=13 ErrMin= 5.26D-07 ErrMax= 5.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-11 BMatP= 4.41D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.738D-05-0.147D-04 0.773D-05 0.739D-04 0.262D-04-0.505D-03 Coeff-Com: -0.377D-03 0.234D-02 0.169D-03-0.155D-01-0.296D-01 0.112D+00 Coeff-Com: 0.931D+00 Coeff: 0.738D-05-0.147D-04 0.773D-05 0.739D-04 0.262D-04-0.505D-03 Coeff: -0.377D-03 0.234D-02 0.169D-03-0.155D-01-0.296D-01 0.112D+00 Coeff: 0.931D+00 Gap= 0.311 Goal= None Shift= 0.000 RMSDP=2.80D-07 MaxDP=4.32D-06 DE=-1.63D-11 OVMax= 2.34D-06 Cycle 14 Pass 1 IDiag 1: E= -92.2005750802800 Delta-E= -0.000000000037 Rises=F Damp=F DIIS: error= 1.45D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -92.2005750802800 IErMin=14 ErrMin= 1.45D-07 ErrMax= 1.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-12 BMatP= 1.79D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.414D-06-0.898D-06 0.214D-05 0.252D-05 0.789D-05 0.240D-04 Coeff-Com: 0.884D-04 0.157D-03-0.671D-04-0.123D-02-0.654D-02-0.583D-01 Coeff-Com: 0.157D+00 0.909D+00 Coeff: 0.414D-06-0.898D-06 0.214D-05 0.252D-05 0.789D-05 0.240D-04 Coeff: 0.884D-04 0.157D-03-0.671D-04-0.123D-02-0.654D-02-0.583D-01 Coeff: 0.157D+00 0.909D+00 Gap= 0.311 Goal= None Shift= 0.000 RMSDP=5.88D-08 MaxDP=8.46D-07 DE=-3.65D-11 OVMax= 1.14D-06 Cycle 15 Pass 1 IDiag 1: E= -92.2005750802823 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.12D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -92.2005750802823 IErMin=15 ErrMin= 1.12D-08 ErrMax= 1.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-15 BMatP= 1.01D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.540D-07 0.325D-07-0.503D-06-0.123D-05-0.514D-05 0.159D-04 Coeff-Com: 0.300D-04-0.865D-04-0.119D-04 0.582D-03 0.151D-02-0.384D-02 Coeff-Com: -0.478D-01 0.657D-02 0.104D+01 Coeff: -0.540D-07 0.325D-07-0.503D-06-0.123D-05-0.514D-05 0.159D-04 Coeff: 0.300D-04-0.865D-04-0.119D-04 0.582D-03 0.151D-02-0.384D-02 Coeff: -0.478D-01 0.657D-02 0.104D+01 Gap= 0.311 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=1.42D-07 DE=-2.29D-12 OVMax= 7.42D-08 Cycle 16 Pass 1 IDiag 1: E= -92.2005750802825 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.98D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -92.2005750802825 IErMin=16 ErrMin= 2.98D-09 ErrMax= 2.98D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-16 BMatP= 7.82D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-8.84D-16 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.190D-08-0.685D-09 0.257D-06 0.255D-06-0.294D-05-0.715D-05 Coeff-Com: 0.271D-05 0.982D-05 0.802D-05-0.584D-04 0.122D-02 0.290D-02 Coeff-Com: -0.263D-01-0.985D-01 0.112D+01 Coeff: 0.190D-08-0.685D-09 0.257D-06 0.255D-06-0.294D-05-0.715D-05 Coeff: 0.271D-05 0.982D-05 0.802D-05-0.584D-04 0.122D-02 0.290D-02 Coeff: -0.263D-01-0.985D-01 0.112D+01 Gap= 0.311 Goal= None Shift= 0.000 RMSDP=1.83D-09 MaxDP=2.35D-08 DE=-1.56D-13 OVMax= 1.93D-08 SCF Done: E(ROHF) = -92.2005750803 A.U. after 16 cycles NFock= 16 Conv=0.18D-08 -V/T= 2.0030 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 9.192405039286D+01 PE=-2.538370883199D+02 EE= 5.070744424437D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Thu Apr 4 18:29:37 2019, MaxMem= 13421772800 cpu: 15.7 (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= 4.04D-02 ExpMax= 9.05D+03 ExpMxC= 3.09D+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 1.12D-04 Largest core mixing into a valence orbital is 4.81D-05 Largest valence mixing into a core orbital is 1.25D-04 Largest core mixing into a valence orbital is 5.23D-05 Range of M.O.s used for correlation: 3 46 NBasis= 46 NAE= 7 NBE= 6 NFC= 2 NFV= 0 NROrb= 44 NOA= 5 NOB= 4 NVA= 39 NVB= 40 **** Warning!!: The largest alpha MO coefficient is 0.10699791D+02 **** Warning!!: The largest beta MO coefficient is 0.10587444D+02 Singles contribution to E2= -0.2572228015D-02 Leave Link 801 at Thu Apr 4 18:29:37 2019, MaxMem= 13421772800 cpu: 3.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 5 LenV= 13421562908 LASXX= 50118 LTotXX= 50118 LenRXX= 50118 LTotAB= 55470 MaxLAS= 280500 LenRXY= 280500 NonZer= 297660 LenScr= 786432 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 1117050 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 24 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= 13421562908 LASXX= 40508 LTotXX= 40508 LenRXX= 224400 LTotAB= 34826 MaxLAS= 224400 LenRXY= 34826 NonZer= 238128 LenScr= 720896 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 980122 MaxDsk= -1 SrtSym= F ITran= 4 DoSDTr: NPSUse= 24 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 = 0.1577586348D-01 E2= -0.3946924490D-01 alpha-beta T2 = 0.8380920076D-01 E2= -0.2010855377D+00 beta-beta T2 = 0.1502491322D-01 E2= -0.3412836975D-01 ANorm= 0.1056919858D+01 E2 = -0.2772553803D+00 EUMP2 = -0.92477830460622D+02 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.92200575080D+02 E(PMP2)= -0.92477830461D+02 Leave Link 804 at Thu Apr 4 18:29:37 2019, MaxMem= 13421772800 cpu: 7.6 (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= 56 NAB= 20 NAA= 10 NBB= 6. DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. MP4(R+Q)= 0.35139504D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 7.1722239D-02 conv= 1.00D-05. RLE energy= -0.2707116655 E3= 0.30341712D-02 EROMP3= -0.92474796289D+02 E4(SDQ)= -0.11371581D-01 ROMP4(SDQ)= -0.92486167871D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.27054896 E(Corr)= -92.471124044 NORM(A)= 0.10536563D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 3.8054395D-01 conv= 1.00D-05. RLE energy= -0.2700868392 DE(Corr)= -0.26711349 E(CORR)= -92.467688568 Delta= 3.44D-03 NORM(A)= 0.10533914D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 3.1914701D-01 conv= 1.00D-05. RLE energy= -0.2784597011 DE(Corr)= -0.26962385 E(CORR)= -92.470198931 Delta=-2.51D-03 NORM(A)= 0.10612977D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 1.5368041D-01 conv= 1.00D-05. RLE energy= -0.3000873954 DE(Corr)= -0.27757970 E(CORR)= -92.478154783 Delta=-7.96D-03 NORM(A)= 0.11292830D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 3.4982733D-01 conv= 1.00D-05. RLE energy= -0.2889874149 DE(Corr)= -0.30345966 E(CORR)= -92.504034741 Delta=-2.59D-02 NORM(A)= 0.10894835D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 3.6569169D-02 conv= 1.00D-05. RLE energy= -0.2878546354 DE(Corr)= -0.28857041 E(CORR)= -92.489145492 Delta= 1.49D-02 NORM(A)= 0.10907947D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 1.4711107D-02 conv= 1.00D-05. RLE energy= -0.2879285371 DE(Corr)= -0.28781777 E(CORR)= -92.488392851 Delta= 7.53D-04 NORM(A)= 0.10941477D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 8.9732975D-03 conv= 1.00D-05. RLE energy= -0.2879778003 DE(Corr)= -0.28807998 E(CORR)= -92.488655057 Delta=-2.62D-04 NORM(A)= 0.10943040D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 3.9618699D-03 conv= 1.00D-05. RLE energy= -0.2879776663 DE(Corr)= -0.28794396 E(CORR)= -92.488519039 Delta= 1.36D-04 NORM(A)= 0.10946765D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 2.2836179D-03 conv= 1.00D-05. RLE energy= -0.2879519262 DE(Corr)= -0.28797565 E(CORR)= -92.488550727 Delta=-3.17D-05 NORM(A)= 0.10945897D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 1.0965207D-03 conv= 1.00D-05. RLE energy= -0.2879850645 DE(Corr)= -0.28795994 E(CORR)= -92.488535025 Delta= 1.57D-05 NORM(A)= 0.10947543D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 4.4892894D-04 conv= 1.00D-05. RLE energy= -0.2879805149 DE(Corr)= -0.28797822 E(CORR)= -92.488553303 Delta=-1.83D-05 NORM(A)= 0.10947519D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 2.1672551D-04 conv= 1.00D-05. RLE energy= -0.2879827050 DE(Corr)= -0.28797955 E(CORR)= -92.488554632 Delta=-1.33D-06 NORM(A)= 0.10947737D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 1.3542015D-04 conv= 1.00D-05. RLE energy= -0.2879816812 DE(Corr)= -0.28798190 E(CORR)= -92.488556977 Delta=-2.35D-06 NORM(A)= 0.10947702D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 6.8532606D-05 conv= 1.00D-05. RLE energy= -0.2879801527 DE(Corr)= -0.28798054 E(CORR)= -92.488555625 Delta= 1.35D-06 NORM(A)= 0.10947688D+01 Iteration Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 3.4116999D-05 conv= 1.00D-05. RLE energy= -0.2879797551 DE(Corr)= -0.28797998 E(CORR)= -92.488555061 Delta= 5.64D-07 NORM(A)= 0.10947679D+01 Iteration Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 1.6438905D-05 conv= 1.00D-05. RLE energy= -0.2879795333 DE(Corr)= -0.28797964 E(CORR)= -92.488554724 Delta= 3.37D-07 NORM(A)= 0.10947680D+01 Iteration Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 1.0256868D-05 conv= 1.00D-05. RLE energy= -0.2879794059 DE(Corr)= -0.28797949 E(CORR)= -92.488554573 Delta= 1.51D-07 NORM(A)= 0.10947685D+01 Iteration Nr. 19 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 6.8776814D-06 conv= 1.00D-05. RLE energy= -0.2879795172 DE(Corr)= -0.28797950 E(CORR)= -92.488554579 Delta=-5.22D-09 NORM(A)= 0.10947690D+01 CI/CC converged in 19 iterations to DelEn=-5.22D-09 Conv= 1.00D-07 ErrA1= 6.88D-06 Conv= 1.00D-05 Dominant configurations: *********************** Spin Case I J A B Value BB 4 7 -0.207544D+00 Largest amplitude= 2.08D-01 Time for triples= 1365.82 seconds. T4(CCSD)= -0.18676852D-01 T5(CCSD)= 0.35854706D-02 CCSD(T)= -0.92503645960D+02 Discarding MO integrals. Leave Link 913 at Thu Apr 4 18:30:51 2019, MaxMem= 13421772800 cpu: 1706.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) The electronic state is 2-SG. Alpha occ. eigenvalues -- -15.64348 -11.37947 -1.27370 -0.73069 -0.58960 Alpha occ. eigenvalues -- -0.52418 -0.52418 Alpha virt. eigenvalues -- 0.07864 0.08332 0.08332 0.08628 0.14772 Alpha virt. eigenvalues -- 0.14772 0.19154 0.23303 0.23303 0.31342 Alpha virt. eigenvalues -- 0.42467 0.42467 0.47380 0.56766 0.56766 Alpha virt. eigenvalues -- 0.62685 0.68836 0.68836 0.76087 0.80861 Alpha virt. eigenvalues -- 0.80861 0.97080 0.97080 1.00384 1.25462 Alpha virt. eigenvalues -- 1.48389 1.48389 1.60695 1.60695 1.72983 Alpha virt. eigenvalues -- 1.76523 1.76523 1.96804 2.55975 2.55975 Alpha virt. eigenvalues -- 2.63068 2.79854 2.79854 3.23764 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -15.64348 -11.37947 -1.27370 -0.73069 -0.58960 1 1 C 1S 0.00016 0.99757 -0.13610 0.11134 0.00000 2 2S 0.00002 0.01723 0.28416 -0.26183 0.00000 3 3S 0.01078 -0.01585 0.19969 -0.29488 0.00000 4 4S 0.00232 -0.00522 0.07611 -0.09311 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 6 5PY 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0.00000 36 7PZ 0.00000 0.00000 0.00000 -0.00013 0.00000 37 8D 0 0.00000 0.00000 0.00000 0.00002 0.00000 38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00002 39 8D-1 0.00128 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 0.00003 0.00000 43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00002 44 9D-1 0.00040 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 21 22 23 24 25 21 9D-1 0.00006 22 9D+2 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 24 2 N 1S 0.00000 0.00000 0.00000 2.08547 25 2S 0.00000 0.00000 0.00000 -0.03675 0.44039 26 3S 0.00000 0.00000 0.00000 -0.04560 0.38351 27 4S 0.00000 0.00000 0.00000 -0.00067 0.00519 28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 5PY -0.00150 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 -0.00208 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 -0.00010 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 -0.00002 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 0.00002 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 0.66361 27 4S 0.09555 0.10255 28 5PX 0.00000 0.00000 0.38541 29 5PY 0.00000 0.00000 0.00000 0.38541 30 5PZ 0.00000 0.00000 0.00000 0.00000 0.52976 31 6PX 0.00000 0.00000 0.13331 0.00000 0.00000 32 6PY 0.00000 0.00000 0.00000 0.13331 0.00000 33 6PZ 0.00000 0.00000 0.00000 0.00000 0.10678 34 7PX 0.00000 0.00000 0.00395 0.00000 0.00000 35 7PY 0.00000 0.00000 0.00000 0.00395 0.00000 36 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00369 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 0.16911 32 6PY 0.00000 0.16911 33 6PZ 0.00000 0.00000 0.08962 34 7PX 0.01069 0.00000 0.00000 0.00198 35 7PY 0.00000 0.01069 0.00000 0.00000 0.00198 36 7PZ 0.00000 0.00000 -0.00349 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 0.00282 37 8D 0 0.00000 0.00259 38 8D+1 0.00000 0.00000 0.00270 39 8D-1 0.00000 0.00000 0.00000 0.00270 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 -0.00064 0.00000 0.00000 0.00000 43 9D+1 0.00000 0.00000 0.00094 0.00000 0.00000 44 9D-1 0.00000 0.00000 0.00000 0.00094 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 0.00071 43 9D+1 0.00000 0.00000 0.00123 44 9D-1 0.00000 0.00000 0.00000 0.00123 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 C 1S 1.99905 0.99983 0.99922 0.00062 2 2S 0.73165 0.44019 0.29146 0.14873 3 3S 0.67157 0.47871 0.19286 0.28585 4 4S 0.06127 0.02927 0.03199 -0.00272 5 5PX 0.55729 0.27865 0.27865 0.00000 6 5PY 0.55729 0.27865 0.27865 0.00000 7 5PZ 0.63612 0.51740 0.11872 0.39867 8 6PX 0.27738 0.13869 0.13869 0.00000 9 6PY 0.27738 0.13869 0.13869 0.00000 10 6PZ 0.07087 0.07129 -0.00042 0.07172 11 7PX 0.00293 0.00147 0.00147 0.00000 12 7PY 0.00293 0.00147 0.00147 0.00000 13 7PZ -0.00808 -0.00404 -0.00404 0.00001 14 8D 0 0.01346 0.00632 0.00714 -0.00082 15 8D+1 0.02550 0.01275 0.01275 0.00000 16 8D-1 0.02550 0.01275 0.01275 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 -0.00571 -0.00072 -0.00498 0.00426 20 9D+1 -0.00386 -0.00193 -0.00193 0.00000 21 9D-1 -0.00386 -0.00193 -0.00193 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 1.99949 0.99976 0.99973 0.00002 25 2S 0.84846 0.42560 0.42286 0.00274 26 3S 0.86336 0.42816 0.43520 -0.00704 27 4S -0.01451 0.00230 -0.01681 0.01911 28 5PX 0.61713 0.30857 0.30857 0.00000 29 5PY 0.61713 0.30857 0.30857 0.00000 30 5PZ 0.85752 0.46868 0.38884 0.07984 31 6PX 0.46271 0.23136 0.23136 0.00000 32 6PY 0.46271 0.23136 0.23136 0.00000 33 6PZ 0.28101 0.13557 0.14544 -0.00987 34 7PX 0.02857 0.01429 0.01429 0.00000 35 7PY 0.02857 0.01429 0.01429 0.00000 36 7PZ -0.01865 -0.00781 -0.01083 0.00302 37 8D 0 0.01378 0.00719 0.00659 0.00059 38 8D+1 0.01530 0.00765 0.00765 0.00000 39 8D-1 0.01530 0.00765 0.00765 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 -0.00066 0.00229 -0.00295 0.00525 43 9D+1 0.01704 0.00852 0.00852 0.00000 44 9D-1 0.01704 0.00852 0.00852 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 C 5.411692 0.476998 2 N 0.476998 6.634312 Atomic-Atomic Spin Densities. 1 2 1 C 0.922292 -0.015974 2 N -0.015974 0.109656 Mulliken charges and spin densities: 1 2 1 C 0.111310 0.906318 2 N -0.111310 0.093682 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.111310 0.906318 2 N -0.111310 0.093682 Electronic spatial extent (au): = 40.0586 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.2993 Tot= 2.2993 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.2203 YY= -11.2203 ZZ= -10.2170 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3344 YY= -0.3344 ZZ= 0.6689 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.9894 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1366 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1366 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.6589 YYYY= -11.6589 ZZZZ= -33.1431 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.8863 XXZZ= -7.2157 YYZZ= -7.2157 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.900501860234D+01 E-N=-2.538370882933D+02 KE= 9.192405039286D+01 Symmetry A1 KE= 8.646011016216D+01 Symmetry A2 KE= 3.673925385578D-52 Symmetry B1 KE= 2.731970115354D+00 Symmetry B2 KE= 2.731970115354D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -15.643481 22.135281 2 O -11.379468 16.038637 3 O -1.273699 2.238857 4 O -0.730691 2.033898 5 O -0.589602 1.365985 6 O -0.524182 1.365985 7 O -0.524182 1.566763 8 V 0.078642 0.174770 9 V 0.083323 0.276501 10 V 0.083323 0.276501 11 V 0.086277 0.140742 12 V 0.147718 0.722006 13 V 0.147718 0.722006 14 V 0.191544 0.252084 15 V 0.233029 0.829002 16 V 0.233029 0.829002 17 V 0.313421 0.571141 18 V 0.424672 0.525110 19 V 0.424672 0.525110 20 V 0.473803 0.809315 21 V 0.567661 0.888969 22 V 0.567661 0.888969 23 V 0.626848 1.133615 24 V 0.688363 1.399271 25 V 0.688363 1.399271 26 V 0.760871 1.403281 27 V 0.808613 0.909146 28 V 0.808613 0.909146 29 V 0.970805 1.943711 30 V 0.970805 1.943711 31 V 1.003839 2.838116 32 V 1.254618 2.934232 33 V 1.483893 3.145885 34 V 1.483893 3.145885 35 V 1.606954 2.195140 36 V 1.606954 2.195140 37 V 1.729827 2.675535 38 V 1.765230 2.545210 39 V 1.765230 2.545210 40 V 1.968036 3.349483 41 V 2.559751 3.378767 42 V 2.559751 3.378767 43 V 2.630676 4.622145 44 V 2.798544 3.764358 45 V 2.798544 3.764358 46 V 3.237636 5.035755 Total kinetic energy from orbitals= 9.349081325889D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.84737 952.60644 339.91366 317.75531 2 N(14) 0.03659 11.82390 4.21906 3.94403 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.433717 -0.433717 0.867435 2 Atom -0.192406 -0.192406 0.384812 -------------------------------------------------------- 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 -0.4337 -58.201 -20.767 -19.414 1.0000 0.0000 0.0000 1 C(13) Bbb -0.4337 -58.201 -20.767 -19.414 0.0000 1.0000 0.0000 Bcc 0.8674 116.401 41.535 38.827 0.0000 0.0000 1.0000 Baa -0.1924 -7.421 -2.648 -2.475 1.0000 0.0000 0.0000 2 N(14) Bbb -0.1924 -7.421 -2.648 -2.475 0.0000 1.0000 0.0000 Bcc 0.3848 14.841 5.296 4.951 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Apr 4 18:30:52 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\C1N1(2)\LOOS\04-Apr-2 019\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,2\C\N,1,1.1694 5125\\Version=ES64L-G09RevD.01\State=2-SG\HF=-92.2005751\MP2=-92.47783 05\MP3=-92.4747963\PUHF=-92.2005751\PMP2-0=-92.4778305\MP4SDQ=-92.4861 679\CCSD=-92.4885546\CCSD(T)=-92.503646\RMSD=1.827e-09\PG=C*V [C*(C1N1 )]\\@ CURIOUSER AND CURIOUSER -- ALICE, IN WONDERLAND Job cpu time: 0 days 0 hours 29 minutes 18.3 seconds. File lengths (MBytes): RWF= 88 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 4 18:30:52 2019.