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/42959/Gau-120667.inp" -scrdir="/mnt/beegfs/tmpdir/42959/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 120668. 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-pVTZ pop=full gfprint ----------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=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 23:55:41 2019, MaxMem= 13421772800 cpu: 1.8 (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 23:55:41 2019, MaxMem= 13421772800 cpu: 1.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 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 23:55:41 2019, MaxMem= 13421772800 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: Aug-CC-pVTZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 6 primitive shells out of 60 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 S 1 bf 5 - 5 0.000000000000 0.000000000000 -1.189969085987 0.4402000000D-01 0.1000000000D+01 Atom C1 Shell 6 P 3 bf 6 - 8 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 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 -1.189969085987 0.3827000000D+00 0.1000000000D+01 Atom C1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 -1.189969085987 0.1209000000D+00 0.1000000000D+01 Atom C1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 -1.189969085987 0.3569000000D-01 0.1000000000D+01 Atom C1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 -1.189969085987 0.1097000000D+01 0.1000000000D+01 Atom C1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 -1.189969085987 0.3180000000D+00 0.1000000000D+01 Atom C1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 -1.189969085987 0.1000000000D+00 0.1000000000D+01 Atom C1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 -1.189969085987 0.7610000000D+00 0.1000000000D+01 Atom C1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 -1.189969085987 0.2680000000D+00 0.1000000000D+01 Atom N2 Shell 15 S 7 bf 47 - 47 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 16 S 6 bf 48 - 48 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 17 S 1 bf 49 - 49 0.000000000000 0.000000000000 1.019973502274 0.1293000000D+01 0.1000000000D+01 Atom N2 Shell 18 S 1 bf 50 - 50 0.000000000000 0.000000000000 1.019973502274 0.1787000000D+00 0.1000000000D+01 Atom N2 Shell 19 S 1 bf 51 - 51 0.000000000000 0.000000000000 1.019973502274 0.5760000000D-01 0.1000000000D+01 Atom N2 Shell 20 P 3 bf 52 - 54 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 21 P 1 bf 55 - 57 0.000000000000 0.000000000000 1.019973502274 0.5550000000D+00 0.1000000000D+01 Atom N2 Shell 22 P 1 bf 58 - 60 0.000000000000 0.000000000000 1.019973502274 0.1725000000D+00 0.1000000000D+01 Atom N2 Shell 23 P 1 bf 61 - 63 0.000000000000 0.000000000000 1.019973502274 0.4910000000D-01 0.1000000000D+01 Atom N2 Shell 24 D 1 bf 64 - 68 0.000000000000 0.000000000000 1.019973502274 0.1654000000D+01 0.1000000000D+01 Atom N2 Shell 25 D 1 bf 69 - 73 0.000000000000 0.000000000000 1.019973502274 0.4690000000D+00 0.1000000000D+01 Atom N2 Shell 26 D 1 bf 74 - 78 0.000000000000 0.000000000000 1.019973502274 0.1510000000D+00 0.1000000000D+01 Atom N2 Shell 27 F 1 bf 79 - 85 0.000000000000 0.000000000000 1.019973502274 0.1093000000D+01 0.1000000000D+01 Atom N2 Shell 28 F 1 bf 86 - 92 0.000000000000 0.000000000000 1.019973502274 0.3640000000D+00 0.1000000000D+01 There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 10 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 26 symmetry adapted cartesian basis functions of B2 symmetry. There are 38 symmetry adapted basis functions of A1 symmetry. There are 10 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. 92 basis functions, 144 primitive gaussians, 110 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 23:55:41 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= 92 RedAO= T EigKep= 5.08D-04 NBF= 38 10 22 22 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 38 10 22 22 Leave Link 302 at Thu Apr 4 23:55:42 2019, MaxMem= 13421772800 cpu: 4.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Apr 4 23:55:42 2019, MaxMem= 13421772800 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 3.57D-02 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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= -92.2043863185818 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) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PHI) (PHI) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PHI) (PHI) (PI) (PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state of the initial guess is 2-SG. Leave Link 401 at Thu Apr 4 23:55:42 2019, MaxMem= 13421772800 cpu: 5.2 (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=11561144. IVT= 58370 IEndB= 58370 NGot= 13421772800 MDV= 13417026405 LenX= 13417026405 LenY= 13417013864 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -92.1373752897899 DIIS: error= 3.92D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -92.1373752897899 IErMin= 1 ErrMin= 3.92D-02 ErrMax= 3.92D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-01 BMatP= 1.85D-01 IDIUse=3 WtCom= 6.08D-01 WtEn= 3.92D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.327 Goal= None Shift= 0.000 GapD= 0.327 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.27D-03 MaxDP=1.05D-01 OVMax= 1.38D-01 Cycle 2 Pass 1 IDiag 1: E= -92.1686660198830 Delta-E= -0.031290730093 Rises=F Damp=T DIIS: error= 1.94D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -92.1686660198830 IErMin= 2 ErrMin= 1.94D-02 ErrMax= 1.94D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-02 BMatP= 1.85D-01 IDIUse=3 WtCom= 8.06D-01 WtEn= 1.94D-01 Coeff-Com: -0.261D+00 0.126D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.211D+00 0.121D+01 Gap= 0.282 Goal= None Shift= 0.000 RMSDP=2.23D-03 MaxDP=6.62D-02 DE=-3.13D-02 OVMax= 1.37D-01 Cycle 3 Pass 1 IDiag 1: E= -92.1983579921534 Delta-E= -0.029691972270 Rises=F Damp=F DIIS: error= 2.53D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -92.1983579921534 IErMin= 2 ErrMin= 1.94D-02 ErrMax= 2.53D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-02 BMatP= 3.75D-02 IDIUse=3 WtCom= 7.47D-01 WtEn= 2.53D-01 Coeff-Com: -0.344D+00 0.657D+00 0.687D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.257D+00 0.491D+00 0.767D+00 Gap= 0.308 Goal= None Shift= 0.000 RMSDP=2.74D-03 MaxDP=9.28D-02 DE=-2.97D-02 OVMax= 1.07D-01 Cycle 4 Pass 1 IDiag 1: E= -92.2167120676499 Delta-E= -0.018354075497 Rises=F Damp=F DIIS: error= 4.35D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -92.2167120676499 IErMin= 4 ErrMin= 4.35D-03 ErrMax= 4.35D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-03 BMatP= 2.15D-02 IDIUse=3 WtCom= 9.57D-01 WtEn= 4.35D-02 Coeff-Com: -0.820D-01 0.141D+00 0.261D+00 0.681D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.785D-01 0.134D+00 0.250D+00 0.694D+00 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=1.19D-03 MaxDP=3.94D-02 DE=-1.84D-02 OVMax= 2.02D-02 Cycle 5 Pass 1 IDiag 1: E= -92.2181733706448 Delta-E= -0.001461302995 Rises=F Damp=F DIIS: error= 2.72D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -92.2181733706448 IErMin= 5 ErrMin= 2.72D-03 ErrMax= 2.72D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-04 BMatP= 1.06D-03 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.72D-02 Coeff-Com: -0.278D-01 0.567D-01-0.101D+00-0.111D+00 0.118D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.271D-01 0.552D-01-0.984D-01-0.108D+00 0.118D+01 Gap= 0.296 Goal= None Shift= 0.000 RMSDP=6.01D-04 MaxDP=2.00D-02 DE=-1.46D-03 OVMax= 9.29D-03 Cycle 6 Pass 1 IDiag 1: E= -92.2186820425252 Delta-E= -0.000508671880 Rises=F Damp=F DIIS: error= 1.03D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -92.2186820425252 IErMin= 6 ErrMin= 1.03D-03 ErrMax= 1.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-05 BMatP= 3.41D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02 Coeff-Com: -0.833D-02 0.193D-01-0.600D-01-0.105D+00 0.177D+00 0.976D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.824D-02 0.191D-01-0.594D-01-0.104D+00 0.176D+00 0.977D+00 Gap= 0.297 Goal= None Shift= 0.000 RMSDP=3.09D-04 MaxDP=1.06D-02 DE=-5.09D-04 OVMax= 5.89D-03 Cycle 7 Pass 1 IDiag 1: E= -92.2188266403705 Delta-E= -0.000144597845 Rises=F Damp=F DIIS: error= 4.92D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -92.2188266403705 IErMin= 7 ErrMin= 4.92D-04 ErrMax= 4.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.49D-06 BMatP= 5.00D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.92D-03 Coeff-Com: -0.376D-02 0.778D-02-0.632D-02-0.231D-01-0.756D-01 0.661D-01 Coeff-Com: 0.103D+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: -0.374D-02 0.774D-02-0.629D-02-0.230D-01-0.753D-01 0.657D-01 Coeff: 0.103D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.09D-04 MaxDP=6.61D-03 DE=-1.45D-04 OVMax= 2.39D-03 Cycle 8 Pass 1 IDiag 1: E= -92.2188698948867 Delta-E= -0.000043254516 Rises=F Damp=F DIIS: error= 2.80D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -92.2188698948867 IErMin= 8 ErrMin= 2.80D-04 ErrMax= 2.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-06 BMatP= 9.49D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.80D-03 Coeff-Com: -0.177D-02 0.265D-02 0.146D-01 0.137D-01 0.341D-02-0.430D+00 Coeff-Com: 0.436D-01 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: 0.000D+00 0.100D+01 Coeff: -0.177D-02 0.264D-02 0.146D-01 0.137D-01 0.340D-02-0.428D+00 Coeff: 0.435D-01 0.135D+01 Gap= 0.299 Goal= None Shift= 0.000 RMSDP=1.05D-04 MaxDP=3.32D-03 DE=-4.33D-05 OVMax= 1.46D-03 Cycle 9 Pass 1 IDiag 1: E= -92.2188844385140 Delta-E= -0.000014543627 Rises=F Damp=F DIIS: error= 7.38D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -92.2188844385140 IErMin= 9 ErrMin= 7.38D-05 ErrMax= 7.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-07 BMatP= 2.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.296D-03-0.601D-03-0.815D-03-0.131D-02 0.435D-01-0.798D-01 Coeff-Com: -0.199D+00 0.329D+00 0.909D+00 Coeff: 0.296D-03-0.601D-03-0.815D-03-0.131D-02 0.435D-01-0.798D-01 Coeff: -0.199D+00 0.329D+00 0.909D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=4.20D-05 MaxDP=1.40D-03 DE=-1.45D-05 OVMax= 7.95D-04 Cycle 10 Pass 1 IDiag 1: E= -92.2188849308981 Delta-E= -0.000000492384 Rises=F Damp=F DIIS: error= 2.20D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -92.2188849308981 IErMin=10 ErrMin= 2.20D-05 ErrMax= 2.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-08 BMatP= 2.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.222D-03-0.400D-03-0.103D-02-0.196D-02 0.808D-02 0.265D-01 Coeff-Com: -0.506D-01-0.724D-01 0.260D+00 0.832D+00 Coeff: 0.222D-03-0.400D-03-0.103D-02-0.196D-02 0.808D-02 0.265D-01 Coeff: -0.506D-01-0.724D-01 0.260D+00 0.832D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.26D-05 MaxDP=7.26D-04 DE=-4.92D-07 OVMax= 2.69D-04 Cycle 11 Pass 1 IDiag 1: E= -92.2188849701527 Delta-E= -0.000000039255 Rises=F Damp=F DIIS: error= 8.76D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -92.2188849701527 IErMin=11 ErrMin= 8.76D-06 ErrMax= 8.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-09 BMatP= 2.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-03-0.233D-03 0.830D-05-0.564D-04-0.274D-02 0.142D-01 Coeff-Com: 0.548D-02-0.485D-01-0.489D-02 0.230D+00 0.806D+00 Coeff: 0.119D-03-0.233D-03 0.830D-05-0.564D-04-0.274D-02 0.142D-01 Coeff: 0.548D-02-0.485D-01-0.489D-02 0.230D+00 0.806D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=8.16D-06 MaxDP=2.67D-04 DE=-3.93D-08 OVMax= 7.56D-05 Cycle 12 Pass 1 IDiag 1: E= -92.2188849740369 Delta-E= -0.000000003884 Rises=F Damp=F DIIS: error= 3.14D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -92.2188849740369 IErMin=12 ErrMin= 3.14D-06 ErrMax= 3.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-10 BMatP= 3.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.624D-04-0.123D-03 0.745D-04 0.245D-03-0.123D-02 0.251D-02 Coeff-Com: 0.569D-02-0.831D-02-0.200D-01 0.300D-02 0.218D+00 0.800D+00 Coeff: 0.624D-04-0.123D-03 0.745D-04 0.245D-03-0.123D-02 0.251D-02 Coeff: 0.569D-02-0.831D-02-0.200D-01 0.300D-02 0.218D+00 0.800D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=4.36D-05 DE=-3.88D-09 OVMax= 2.01D-05 Cycle 13 Pass 1 IDiag 1: E= -92.2188849748949 Delta-E= -0.000000000858 Rises=F Damp=F DIIS: error= 1.33D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -92.2188849748949 IErMin=13 ErrMin= 1.33D-06 ErrMax= 1.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.79D-11 BMatP= 5.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.954D-05-0.210D-04 0.619D-04 0.121D-03-0.232D-03-0.422D-03 Coeff-Com: 0.154D-02 0.131D-02-0.520D-02-0.141D-01-0.585D-02 0.140D+00 Coeff-Com: 0.883D+00 Coeff: 0.954D-05-0.210D-04 0.619D-04 0.121D-03-0.232D-03-0.422D-03 Coeff: 0.154D-02 0.131D-02-0.520D-02-0.141D-01-0.585D-02 0.140D+00 Coeff: 0.883D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=3.35D-07 MaxDP=1.10D-05 DE=-8.58D-10 OVMax= 7.90D-06 Cycle 14 Pass 1 IDiag 1: E= -92.2188849749816 Delta-E= -0.000000000087 Rises=F Damp=F DIIS: error= 2.06D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -92.2188849749816 IErMin=14 ErrMin= 2.06D-07 ErrMax= 2.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-12 BMatP= 5.79D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-05-0.268D-05-0.492D-05 0.135D-05 0.659D-04-0.102D-03 Coeff-Com: -0.273D-03 0.308D-03 0.897D-03 0.786D-05-0.142D-01-0.587D-01 Coeff-Com: 0.656D-01 0.101D+01 Coeff: 0.142D-05-0.268D-05-0.492D-05 0.135D-05 0.659D-04-0.102D-03 Coeff: -0.273D-03 0.308D-03 0.897D-03 0.786D-05-0.142D-01-0.587D-01 Coeff: 0.656D-01 0.101D+01 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=3.84D-06 DE=-8.66D-11 OVMax= 1.37D-06 Cycle 15 Pass 1 IDiag 1: E= -92.2188849749831 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.27D-08 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -92.2188849749831 IErMin=15 ErrMin= 3.27D-08 ErrMax= 3.27D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-14 BMatP= 1.94D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.234D-06-0.360D-06-0.490D-05-0.630D-05 0.116D-04 0.452D-04 Coeff-Com: -0.186D-03-0.201D-03 0.623D-03 0.175D-02 0.184D-03-0.206D-01 Coeff-Com: -0.870D-01 0.235D+00 0.870D+00 Coeff: 0.234D-06-0.360D-06-0.490D-05-0.630D-05 0.116D-04 0.452D-04 Coeff: -0.186D-03-0.201D-03 0.623D-03 0.175D-02 0.184D-03-0.206D-01 Coeff: -0.870D-01 0.235D+00 0.870D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=3.40D-08 MaxDP=1.21D-06 DE=-1.59D-12 OVMax= 3.47D-07 Cycle 16 Pass 1 IDiag 1: E= -92.2188849749834 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 8.70D-09 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -92.2188849749834 IErMin=16 ErrMin= 8.70D-09 ErrMax= 8.70D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-15 BMatP= 9.29D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-06-0.325D-06 0.480D-07 0.465D-06-0.436D-05 0.119D-04 Coeff-Com: 0.138D-05-0.401D-04 0.204D-04 0.102D-03 0.696D-03 0.144D-02 Coeff-Com: -0.112D-01-0.109D-01 0.424D-01 0.978D+00 Coeff: 0.163D-06-0.325D-06 0.480D-07 0.465D-06-0.436D-05 0.119D-04 Coeff: 0.138D-05-0.401D-04 0.204D-04 0.102D-03 0.696D-03 0.144D-02 Coeff: -0.112D-01-0.109D-01 0.424D-01 0.978D+00 Gap= 0.298 Goal= None Shift= 0.000 RMSDP=2.55D-09 MaxDP=8.57D-08 DE=-2.56D-13 OVMax= 4.91D-08 SCF Done: E(ROHF) = -92.2188849750 A.U. after 16 cycles NFock= 16 Conv=0.25D-08 -V/T= 2.0027 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 = 0.000000000000E+00 KE= 9.196598329068D+01 PE=-2.539691619745D+02 EE= 5.077927510651D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.7500, after 0.7500 Leave Link 502 at Thu Apr 4 23:55:43 2019, MaxMem= 13421772800 cpu: 29.5 (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= 3.57D-02 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 1.91D-04 Largest core mixing into a valence orbital is 3.81D-05 Largest valence mixing into a core orbital is 2.12D-04 Largest core mixing into a valence orbital is 4.37D-05 Range of M.O.s used for correlation: 3 92 NBasis= 92 NAE= 7 NBE= 6 NFC= 2 NFV= 0 NROrb= 90 NOA= 5 NOB= 4 NVA= 85 NVB= 86 **** Warning!!: The largest alpha MO coefficient is 0.16694642D+02 **** Warning!!: The largest beta MO coefficient is 0.16649177D+02 Singles contribution to E2= -0.2708092497D-02 Leave Link 801 at Thu Apr 4 23:55:44 2019, MaxMem= 13421772800 cpu: 9.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 2 MOrb= 5 LenV= 13421361291 LASXX= 444816 LTotXX= 444816 LenRXX= 444816 LTotAB= 465051 MaxLAS= 2747250 LenRXY= 2747250 NonZer= 2879550 LenScr= 4718592 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 7910658 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= 13421361291 LASXX= 356973 LTotXX= 356973 LenRXX= 2197800 LTotAB= 331471 MaxLAS= 2197800 LenRXY= 331471 NonZer= 2303640 LenScr= 3932160 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 6461431 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 = 0.1659367360D-01 E2= -0.4536762342D-01 alpha-beta T2 = 0.8914523690D-01 E2= -0.2413407149D+00 beta-beta T2 = 0.1560596514D-01 E2= -0.3831848705D-01 ANorm= 0.1060133155D+01 E2 = -0.3277349178D+00 EUMP2 = -0.92546619892813D+02 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 E(PUHF)= -0.92218884975D+02 E(PMP2)= -0.92546619893D+02 Leave Link 804 at Thu Apr 4 23:55:46 2019, MaxMem= 13421772800 cpu: 55.5 (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=11504248. 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= 4278 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)= 0.31618147D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 8.4873622D-02 conv= 1.00D-05. RLE energy= -0.3182341028 E3= 0.64341148D-02 EROMP3= -0.92540185778D+02 E4(SDQ)= -0.10497865D-01 ROMP4(SDQ)= -0.92550683643D+02 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.31794476 E(Corr)= -92.536829739 NORM(A)= 0.10557166D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 3.8028990D-01 conv= 1.00D-05. RLE energy= -0.3168221745 DE(Corr)= -0.31146794 E(CORR)= -92.530352911 Delta= 6.48D-03 NORM(A)= 0.10552298D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 3.0277905D-01 conv= 1.00D-05. RLE energy= -0.3235259307 DE(Corr)= -0.31493051 E(CORR)= -92.533815485 Delta=-3.46D-03 NORM(A)= 0.10607974D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 1.8492410D-01 conv= 1.00D-05. RLE energy= -0.3366538789 DE(Corr)= -0.32087074 E(CORR)= -92.539755710 Delta=-5.94D-03 NORM(A)= 0.10974995D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 1.6986381D-01 conv= 1.00D-05. RLE energy= -0.3354186133 DE(Corr)= -0.33957965 E(CORR)= -92.558464628 Delta=-1.87D-02 NORM(A)= 0.10948713D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 6.8519666D-02 conv= 1.00D-05. RLE energy= -0.3332632465 DE(Corr)= -0.33598017 E(CORR)= -92.554865143 Delta= 3.60D-03 NORM(A)= 0.10910696D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 1.4153529D-02 conv= 1.00D-05. RLE energy= -0.3331499187 DE(Corr)= -0.33307289 E(CORR)= -92.551957864 Delta= 2.91D-03 NORM(A)= 0.10938737D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 8.6403013D-03 conv= 1.00D-05. RLE energy= -0.3333311792 DE(Corr)= -0.33339279 E(CORR)= -92.552277768 Delta=-3.20D-04 NORM(A)= 0.10946290D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 3.9997339D-03 conv= 1.00D-05. RLE energy= -0.3333445306 DE(Corr)= -0.33327283 E(CORR)= -92.552157809 Delta= 1.20D-04 NORM(A)= 0.10950665D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 2.0775315D-03 conv= 1.00D-05. RLE energy= -0.3332961934 DE(Corr)= -0.33332473 E(CORR)= -92.552209710 Delta=-5.19D-05 NORM(A)= 0.10949512D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 8.3706092D-04 conv= 1.00D-05. RLE energy= -0.3333228738 DE(Corr)= -0.33331157 E(CORR)= -92.552196548 Delta= 1.32D-05 NORM(A)= 0.10949934D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 4.1595995D-04 conv= 1.00D-05. RLE energy= -0.3333032792 DE(Corr)= -0.33330772 E(CORR)= -92.552192699 Delta= 3.85D-06 NORM(A)= 0.10949883D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 1.8688125D-04 conv= 1.00D-05. RLE energy= -0.3333135005 DE(Corr)= -0.33331176 E(CORR)= -92.552196737 Delta=-4.04D-06 NORM(A)= 0.10950100D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 9.9165844D-05 conv= 1.00D-05. RLE energy= -0.3333120909 DE(Corr)= -0.33331164 E(CORR)= -92.552196619 Delta= 1.18D-07 NORM(A)= 0.10950166D+01 Iteration Nr. 15 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 6.6633381D-05 conv= 1.00D-05. RLE energy= -0.3333129076 DE(Corr)= -0.33331289 E(CORR)= -92.552197867 Delta=-1.25D-06 NORM(A)= 0.10950199D+01 Iteration Nr. 16 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 2.6541363D-05 conv= 1.00D-05. RLE energy= -0.3333128789 DE(Corr)= -0.33331277 E(CORR)= -92.552197749 Delta= 1.19D-07 NORM(A)= 0.10950206D+01 Iteration Nr. 17 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 1.2515641D-05 conv= 1.00D-05. RLE energy= -0.3333124691 DE(Corr)= -0.33331266 E(CORR)= -92.552197638 Delta= 1.11D-07 NORM(A)= 0.10950206D+01 Iteration Nr. 18 ********************** DD1Dir will call FoFMem 1 times, MxPair= 56 NAB= 20 NAA= 10 NBB= 6. Norm of the A-vectors is 7.5393523D-06 conv= 1.00D-05. RLE energy= -0.3333125421 DE(Corr)= -0.33331260 E(CORR)= -92.552197576 Delta= 6.15D-08 NORM(A)= 0.10950208D+01 CI/CC converged in 18 iterations to DelEn= 6.15D-08 Conv= 1.00D-07 ErrA1= 7.54D-06 Conv= 1.00D-05 Dominant configurations: *********************** Spin Case I J A B Value BB 4 7 -0.205744D+00 Largest amplitude= 2.06D-01 Time for triples= 8861.39 seconds. T4(CCSD)= -0.23999231D-01 T5(CCSD)= 0.36021735D-02 CCSD(T)= -0.92572594634D+02 Discarding MO integrals. Leave Link 913 at Fri Apr 5 00:02:41 2019, MaxMem= 13421772800 cpu: 9558.0 (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) (SG) (PI) (PI) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PHI) (PHI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (PHI) (PHI) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PHI) (PHI) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 2-SG. 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11D+2 0.00000 0.00000 0.00000 0.00000 73 11D-2 0.00000 0.00000 0.00000 0.00000 74 12D 0 0.00208 0.00488 -0.00281 0.00769 75 12D+1 0.01257 0.00629 0.00629 0.00000 76 12D-1 0.01257 0.00629 0.00629 0.00000 77 12D+2 0.00000 0.00000 0.00000 0.00000 78 12D-2 0.00000 0.00000 0.00000 0.00000 79 13F 0 0.00087 0.00050 0.00037 0.00014 80 13F+1 0.00159 0.00080 0.00080 0.00000 81 13F-1 0.00159 0.00080 0.00080 0.00000 82 13F+2 0.00000 0.00000 0.00000 0.00000 83 13F-2 0.00000 0.00000 0.00000 0.00000 84 13F+3 0.00000 0.00000 0.00000 0.00000 85 13F-3 0.00000 0.00000 0.00000 0.00000 86 14F 0 -0.00011 -0.00007 -0.00005 -0.00002 87 14F+1 0.00155 0.00078 0.00078 0.00000 88 14F-1 0.00155 0.00078 0.00078 0.00000 89 14F+2 0.00000 0.00000 0.00000 0.00000 90 14F-2 0.00000 0.00000 0.00000 0.00000 91 14F+3 0.00000 0.00000 0.00000 0.00000 92 14F-3 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 C 5.119561 0.712142 2 N 0.712142 6.456156 Atomic-Atomic Spin Densities. 1 2 1 C 0.834486 0.038102 2 N 0.038102 0.089310 Mulliken charges and spin densities: 1 2 1 C 0.168298 0.872588 2 N -0.168298 0.127412 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.168298 0.872588 2 N -0.168298 0.127412 Electronic spatial extent (au): = 39.9718 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.3029 Tot= 2.3029 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.1913 YY= -11.1913 ZZ= -10.1580 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3444 YY= -0.3444 ZZ= 0.6889 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.0341 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1429 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1429 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.6876 YYYY= -11.6876 ZZZZ= -32.8138 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.8959 XXZZ= -7.1451 YYZZ= -7.1451 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.900501860234D+01 E-N=-2.539691619424D+02 KE= 9.196598329068D+01 Symmetry A1 KE= 8.647081805112D+01 Symmetry A2 KE=-2.639159536376D-52 Symmetry B1 KE= 2.747582619781D+00 Symmetry B2 KE= 2.747582619781D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -15.632386 22.130221 2 O -11.369868 16.026731 3 O -1.269244 2.237331 4 O -0.729929 2.055212 5 O -0.589668 1.373791 6 O -0.523905 1.373791 7 O -0.523905 1.571828 8 V 0.067372 0.151631 9 V 0.073034 0.103403 10 V 0.073568 0.192489 11 V 0.073568 0.192489 12 V 0.132317 0.537366 13 V 0.132317 0.537366 14 V 0.155721 0.192452 15 V 0.185622 0.826282 16 V 0.185622 0.826282 17 V 0.254851 0.440332 18 V 0.291968 0.336051 19 V 0.291968 0.336051 20 V 0.354541 0.501798 21 V 0.398535 0.684695 22 V 0.398535 0.684695 23 V 0.467928 0.837755 24 V 0.470465 0.837755 25 V 0.470465 0.859200 26 V 0.537547 0.775073 27 V 0.556138 0.590858 28 V 0.556138 0.590858 29 V 0.660151 1.122065 30 V 0.660151 1.122065 31 V 0.700843 1.426872 32 V 0.931382 2.079161 33 V 1.005320 1.301675 34 V 1.005320 1.301675 35 V 1.015899 1.697752 36 V 1.015899 1.697752 37 V 1.069890 1.153197 38 V 1.069890 1.153197 39 V 1.102713 1.362937 40 V 1.102713 1.362937 41 V 1.119433 1.816139 42 V 1.204928 1.348327 43 V 1.204928 1.348327 44 V 1.233934 2.014469 45 V 1.338603 2.430583 46 V 1.431002 1.858358 47 V 1.431002 1.858358 48 V 1.640354 1.708872 49 V 1.640354 1.708872 50 V 1.665805 1.908009 51 V 1.665805 1.908009 52 V 1.865884 2.448619 53 V 1.865884 2.448619 54 V 1.866481 2.417195 55 V 2.096152 3.092212 56 V 2.096152 3.092212 57 V 2.102602 2.327512 58 V 2.102602 2.327512 59 V 2.212463 4.276007 60 V 2.496606 4.529255 61 V 2.780615 5.041304 62 V 2.780615 5.041304 63 V 3.263248 4.508031 64 V 3.358686 4.545300 65 V 3.358686 4.545300 66 V 3.413320 3.947139 67 V 3.413320 3.947139 68 V 3.414874 4.378440 69 V 3.414874 4.378440 70 V 3.549314 4.141563 71 V 3.549314 4.141563 72 V 3.623992 6.962984 73 V 3.640360 6.328631 74 V 3.640360 6.328631 75 V 3.671148 5.964018 76 V 4.438268 6.308744 77 V 4.438268 6.308744 78 V 4.557802 6.913211 79 V 4.949905 5.663522 80 V 4.949905 5.663522 81 V 5.161388 6.606939 82 V 5.161388 6.606939 83 V 5.344081 6.464210 84 V 5.344081 6.464210 85 V 5.531176 7.363001 86 V 5.531176 7.363001 87 V 5.957737 8.953171 88 V 5.978861 7.283912 89 V 5.978861 7.283912 90 V 6.089550 9.021585 91 V 11.072445 27.893690 92 V 15.583191 37.567210 Total kinetic energy from orbitals= 9.353781125207D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.82990 932.96458 332.90495 311.20349 2 N(14) 0.03828 12.36924 4.41365 4.12593 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.455296 -0.455296 0.910592 2 Atom -0.201698 -0.201698 0.403396 -------------------------------------------------------- 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 -0.4553 -61.096 -21.801 -20.380 1.0000 0.0000 0.0000 1 C(13) Bbb -0.4553 -61.096 -21.801 -20.380 0.0000 1.0000 0.0000 Bcc 0.9106 122.193 43.601 40.759 0.0000 0.0000 1.0000 Baa -0.2017 -7.779 -2.776 -2.595 0.0000 1.0000 0.0000 2 N(14) Bbb -0.2017 -7.779 -2.776 -2.595 1.0000 0.0000 0.0000 Bcc 0.4034 15.558 5.552 5.190 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Apr 5 00:02:41 2019, MaxMem= 13421772800 cpu: 8.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\C1N1(2)\LOOS\05-Apr-2 019\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,2\C\N,1,1.1694 5125\\Version=ES64L-G09RevD.01\State=2-SG\HF=-92.218885\MP2=-92.546619 9\MP3=-92.5401858\PUHF=-92.218885\PMP2-0=-92.5466199\MP4SDQ=-92.550683 6\CCSD=-92.5521976\CCSD(T)=-92.5725946\RMSD=2.549e-09\PG=C*V [C*(C1N1) ]\\@ THEORY: SUPPOSITION WHICH HAS SCIENTIFIC BASIS, BUT NOT EXPERIMENTALLY PROVEN. FACT: A THEORY WHICH HAS BEEN PROVEN BY ENOUGH MONEY TO PAY FOR THE EXPERIMENTS. -- THE WIZARD OF ID Job cpu time: 0 days 2 hours 41 minutes 21.6 seconds. File lengths (MBytes): RWF= 155 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 5 00:02:41 2019.