Entering Gaussian System, Link 0=g09 Input=pyrazine_CCSDT.inp Output=pyrazine_CCSDT.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145074/Gau-5944.inp" -scrdir="/mnt/beegfs/tmpdir/1145074/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 5945. 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 3-Nov-2020 ****************************************** %nproc=8 Will use up to 8 processors via shared memory. ----------------------------------- #p CCSD(T)/cc-pvdz pop=full unit=au ----------------------------------- 1/20=1,38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=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 Nov 3 17:09:51 2020, MaxMem= 0 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -------- pyrazine -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 2.13189 1.31511 C 0. -2.13189 1.31511 C 0. 2.13189 -1.31511 C 0. -2.13189 -1.31511 N 0. 0. 2.6662 N 0. 0. -2.6662 H 0. 3.88751 2.35234 H 0. -3.88751 2.35234 H 0. 3.88751 -2.35234 H 0. -3.88751 -2.35234 NAtoms= 10 NQM= 10 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 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 14 14 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 2 2 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 7.0000000 7.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Tue Nov 3 17:09:51 2020, MaxMem= 33554432 cpu: 0.5 (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 1.128146 0.695926 2 6 0 0.000000 -1.128146 0.695926 3 6 0 0.000000 1.128146 -0.695926 4 6 0 0.000000 -1.128146 -0.695926 5 7 0 0.000000 0.000000 1.410893 6 7 0 0.000000 0.000000 -1.410893 7 1 0 0.000000 2.057184 1.244806 8 1 0 0.000000 -2.057184 1.244806 9 1 0 0.000000 2.057184 -1.244806 10 1 0 0.000000 -2.057184 -1.244806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.256292 0.000000 3 C 1.391851 2.651057 0.000000 4 C 2.651057 1.391851 2.256292 0.000000 5 N 1.335624 1.335624 2.389853 2.389853 0.000000 6 N 2.389853 2.389853 1.335624 1.335624 2.821786 7 H 1.079065 3.232274 2.151639 3.729982 2.063878 8 H 3.232274 1.079065 3.729982 2.151639 2.063878 9 H 2.151639 3.729982 1.079065 3.232274 3.359277 10 H 3.729982 2.151639 3.232274 1.079065 3.359277 6 7 8 9 10 6 N 0.000000 7 H 3.359277 0.000000 8 H 3.359277 4.114368 0.000000 9 H 2.063878 2.489612 4.808970 0.000000 10 H 2.063878 4.808970 2.489612 4.114368 0.000000 Stoichiometry C4H4N2 Framework group D2H[C2"(N.N),SG(C4H4)] Deg. of freedom 5 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.128146 0.695926 2 6 0 0.000000 -1.128146 0.695926 3 6 0 0.000000 1.128146 -0.695926 4 6 0 0.000000 -1.128146 -0.695926 5 7 0 0.000000 0.000000 1.410893 6 7 0 0.000000 0.000000 -1.410893 7 1 0 0.000000 2.057184 1.244806 8 1 0 0.000000 -2.057184 1.244806 9 1 0 0.000000 2.057184 -1.244806 10 1 0 0.000000 -2.057184 -1.244806 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4667223 5.9286710 3.0930095 Leave Link 202 at Tue Nov 3 17:09:52 2020, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 12 primitive shells out of 152 were deleted. There are 23 symmetry adapted cartesian basis functions of AG symmetry. There are 6 symmetry adapted cartesian basis functions of B1G symmetry. There are 8 symmetry adapted cartesian basis functions of B2G symmetry. There are 18 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 23 symmetry adapted cartesian basis functions of B1U symmetry. There are 18 symmetry adapted cartesian basis functions of B2U symmetry. There are 8 symmetry adapted cartesian basis functions of B3U symmetry. There are 21 symmetry adapted basis functions of AG symmetry. There are 6 symmetry adapted basis functions of B1G symmetry. There are 8 symmetry adapted basis functions of B2G symmetry. There are 17 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 21 symmetry adapted basis functions of B1U symmetry. There are 17 symmetry adapted basis functions of B2U symmetry. There are 8 symmetry adapted basis functions of B3U symmetry. 104 basis functions, 226 primitive gaussians, 110 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 209.0820443772 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= 10 NActive= 10 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Tue Nov 3 17:09:53 2020, MaxMem= 33554432 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 104 RedAO= T EigKep= 1.37D-03 NBF= 21 6 8 17 6 21 17 8 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 21 6 8 17 6 21 17 8 Leave Link 302 at Tue Nov 3 17:10:21 2020, MaxMem= 33554432 cpu: 27.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 3 17:10:23 2020, MaxMem= 33554432 cpu: 1.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+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= -262.928285299370 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (B1U) (AG) (AG) (B2U) (B1U) (B3G) (AG) (B1U) (B2U) (AG) (B3G) (B2U) (AG) (B1U) (B2U) (B3U) (B3G) (B2G) (B1U) (B1G) (AG) Virtual (B3U) (AU) (B2G) (AG) (B2U) (AG) (B1U) (B3G) (B2U) (B3G) (B1U) (B1U) (B3G) (B2U) (AG) (B3U) (B2U) (AG) (B1G) (AG) (B2G) (B1U) (B3G) (AU) (B3G) (B1U) (B2U) (AG) (B3U) (B3U) (AG) (B1U) (B2G) (B1U) (B2U) (B1G) (B3G) (B1G) (B1U) (B3G) (AU) (B2U) (B3U) (B2G) (AG) (B3G) (AG) (B2U) (AG) (AU) (B3G) (B1U) (AG) (B2U) (B1U) (B3U) (B2G) (B1G) (B1U) (B2U) (B2G) (B1U) (AG) (B3G) (AU) (B2U) (B3U) (B3G) (AG) (B1U) (B1G) (B2G) (B2U) (B3G) (AU) (B1U) (AG) (B2U) (AG) (B3G) (B1U) (B3G) (B1U) The electronic state of the initial guess is 1-AG. Leave Link 401 at Tue Nov 3 17:10:40 2020, MaxMem= 33554432 cpu: 16.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 ints in memory in symmetry-blocked form, NReq=16939106. IVT= 57238 IEndB= 57238 NGot= 33554432 MDV= 31523961 LenX= 31523961 LenY= 31511420 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -262.559695828847 DIIS: error= 4.43D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -262.559695828847 IErMin= 1 ErrMin= 4.43D-02 ErrMax= 4.43D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-01 BMatP= 1.88D-01 IDIUse=3 WtCom= 5.57D-01 WtEn= 4.43D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.461 Goal= None Shift= 0.000 GapD= 0.461 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=4.97D-03 MaxDP=8.01D-02 OVMax= 1.05D-01 Cycle 2 Pass 1 IDiag 1: E= -262.692712731566 Delta-E= -0.133016902719 Rises=F Damp=F DIIS: error= 9.52D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -262.692712731566 IErMin= 2 ErrMin= 9.52D-03 ErrMax= 9.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-02 BMatP= 1.88D-01 IDIUse=3 WtCom= 9.05D-01 WtEn= 9.52D-02 Coeff-Com: 0.914D-01 0.909D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.827D-01 0.917D+00 Gap= 0.450 Goal= None Shift= 0.000 RMSDP=1.15D-03 MaxDP=1.87D-02 DE=-1.33D-01 OVMax= 2.32D-02 Cycle 3 Pass 1 IDiag 1: E= -262.702098882005 Delta-E= -0.009386150439 Rises=F Damp=F DIIS: error= 3.37D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -262.702098882005 IErMin= 3 ErrMin= 3.37D-03 ErrMax= 3.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.39D-04 BMatP= 1.09D-02 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.37D-02 Coeff-Com: -0.202D-01 0.165D+00 0.855D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.195D-01 0.159D+00 0.860D+00 Gap= 0.450 Goal= None Shift= 0.000 RMSDP=2.29D-04 MaxDP=4.08D-03 DE=-9.39D-03 OVMax= 7.00D-03 Cycle 4 Pass 1 IDiag 1: E= -262.702973390239 Delta-E= -0.000874508234 Rises=F Damp=F DIIS: error= 8.22D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -262.702973390239 IErMin= 4 ErrMin= 8.22D-04 ErrMax= 8.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-05 BMatP= 8.39D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.22D-03 Coeff-Com: -0.251D-02-0.208D-01 0.226D-01 0.100D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.249D-02-0.207D-01 0.224D-01 0.100D+01 Gap= 0.450 Goal= None Shift= 0.000 RMSDP=7.24D-05 MaxDP=1.13D-03 DE=-8.75D-04 OVMax= 1.64D-03 Cycle 5 Pass 1 IDiag 1: E= -262.703005808071 Delta-E= -0.000032417832 Rises=F Damp=F DIIS: error= 2.87D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -262.703005808071 IErMin= 5 ErrMin= 2.87D-04 ErrMax= 2.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-06 BMatP= 2.24D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.87D-03 Coeff-Com: 0.615D-03-0.116D-01-0.415D-01 0.851D-01 0.967D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.613D-03-0.115D-01-0.414D-01 0.848D-01 0.968D+00 Gap= 0.450 Goal= None Shift= 0.000 RMSDP=2.06D-05 MaxDP=5.76D-04 DE=-3.24D-05 OVMax= 1.05D-03 Cycle 6 Pass 1 IDiag 1: E= -262.703010021743 Delta-E= -0.000004213672 Rises=F Damp=F DIIS: error= 1.11D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -262.703010021743 IErMin= 6 ErrMin= 1.11D-04 ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-07 BMatP= 2.37D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 Coeff-Com: 0.480D-03-0.715D-03-0.135D-01-0.110D+00 0.320D+00 0.804D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.479D-03-0.714D-03-0.134D-01-0.110D+00 0.320D+00 0.804D+00 Gap= 0.450 Goal= None Shift= 0.000 RMSDP=8.20D-06 MaxDP=2.05D-04 DE=-4.21D-06 OVMax= 2.43D-04 Cycle 7 Pass 1 IDiag 1: E= -262.703010818903 Delta-E= -0.000000797160 Rises=F Damp=F DIIS: error= 2.84D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -262.703010818903 IErMin= 7 ErrMin= 2.84D-05 ErrMax= 2.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-08 BMatP= 6.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.273D-03 0.142D-02 0.102D-01 0.385D-01-0.182D+00-0.564D+00 Coeff-Com: 0.170D+01 Coeff: -0.273D-03 0.142D-02 0.102D-01 0.385D-01-0.182D+00-0.564D+00 Coeff: 0.170D+01 Gap= 0.451 Goal= None Shift= 0.000 RMSDP=4.19D-06 MaxDP=9.27D-05 DE=-7.97D-07 OVMax= 2.33D-04 Cycle 8 Pass 1 IDiag 1: E= -262.703010942571 Delta-E= -0.000000123668 Rises=F Damp=F DIIS: error= 3.14D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -262.703010942571 IErMin= 8 ErrMin= 3.14D-06 ErrMax= 3.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.87D-10 BMatP= 3.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.637D-04-0.399D-03-0.266D-02-0.777D-02 0.480D-01 0.131D+00 Coeff-Com: -0.509D+00 0.134D+01 Coeff: 0.637D-04-0.399D-03-0.266D-02-0.777D-02 0.480D-01 0.131D+00 Coeff: -0.509D+00 0.134D+01 Gap= 0.451 Goal= None Shift= 0.000 RMSDP=6.56D-07 MaxDP=9.59D-06 DE=-1.24D-07 OVMax= 2.59D-05 Cycle 9 Pass 1 IDiag 1: E= -262.703010944504 Delta-E= -0.000000001933 Rises=F Damp=F DIIS: error= 6.21D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -262.703010944504 IErMin= 9 ErrMin= 6.21D-07 ErrMax= 6.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-11 BMatP= 6.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.446D-05 0.344D-04 0.227D-03 0.387D-03-0.390D-02-0.105D-01 Coeff-Com: 0.539D-01-0.271D+00 0.123D+01 Coeff: -0.446D-05 0.344D-04 0.227D-03 0.387D-03-0.390D-02-0.105D-01 Coeff: 0.539D-01-0.271D+00 0.123D+01 Gap= 0.451 Goal= None Shift= 0.000 RMSDP=9.60D-08 MaxDP=1.19D-06 DE=-1.93D-09 OVMax= 2.07D-06 Cycle 10 Pass 1 IDiag 1: E= -262.703010944533 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 8.48D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -262.703010944533 IErMin=10 ErrMin= 8.48D-08 ErrMax= 8.48D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-13 BMatP= 1.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.963D-06 0.506D-05 0.337D-04 0.179D-03-0.733D-03-0.190D-02 Coeff-Com: 0.485D-02 0.141D-01-0.257D+00 0.124D+01 Coeff: -0.963D-06 0.506D-05 0.337D-04 0.179D-03-0.733D-03-0.190D-02 Coeff: 0.485D-02 0.141D-01-0.257D+00 0.124D+01 Gap= 0.451 Goal= None Shift= 0.000 RMSDP=2.20D-08 MaxDP=2.69D-07 DE=-2.91D-11 OVMax= 4.77D-07 Cycle 11 Pass 1 IDiag 1: E= -262.703010944530 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 8.18D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -262.703010944533 IErMin=11 ErrMin= 8.18D-09 ErrMax= 8.18D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-15 BMatP= 3.79D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.349D-06-0.208D-05-0.140D-04-0.526D-04 0.270D-03 0.721D-03 Coeff-Com: -0.240D-02 0.226D-02 0.360D-01-0.287D+00 0.125D+01 Coeff: 0.349D-06-0.208D-05-0.140D-04-0.526D-04 0.270D-03 0.721D-03 Coeff: -0.240D-02 0.226D-02 0.360D-01-0.287D+00 0.125D+01 Gap= 0.451 Goal= None Shift= 0.000 RMSDP=3.07D-09 MaxDP=4.74D-08 DE= 2.73D-12 OVMax= 6.66D-08 SCF Done: E(RHF) = -262.703010945 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0011 KE= 2.624197163114D+02 PE=-1.031504678742D+03 EE= 2.972999071092D+02 Leave Link 502 at Tue Nov 3 17:14:30 2020, MaxMem= 33554432 cpu: 229.8 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. ExpMin= 1.22D-01 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 5.55D-05 Range of M.O.s used for correlation: 7 104 NBasis= 104 NAE= 21 NBE= 21 NFC= 6 NFV= 0 NROrb= 98 NOA= 15 NOB= 15 NVA= 83 NVB= 83 Leave Link 801 at Tue Nov 3 17:14:36 2020, MaxMem= 33554432 cpu: 5.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 15 LenV= 33129520 LASXX= 818407 LTotXX= 818407 LenRXX= 1666398 LTotAB= 847991 MaxLAS= 2668050 LenRXY= 0 NonZer= 2484805 LenScr= 4325376 LnRSAI= 2668050 LnScr1= 4587520 LExtra= 0 Total= 13247344 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 8 JobTyp=0 Pass 1: I= 1 to 15. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Begin second half transformation for I= 10. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4280007545D-01 E2= -0.1132418773D+00 alpha-beta T2 = 0.2177146357D+00 E2= -0.6081339788D+00 beta-beta T2 = 0.4280007545D-01 E2= -0.1132418773D+00 ANorm= 0.1141628130D+01 E2 = -0.8346177335D+00 EUMP2 = -0.26353762867800D+03 Leave Link 804 at Tue Nov 3 17:20:15 2020, MaxMem= 33554432 cpu: 339.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 6 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using DD3R+UMP44R for 1st iteration, S=T. Using DD4RQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=16883638. 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= 5460 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= 240 NAB= 120 NAA= 0 NBB= 0. MP4(R+Q)= 0.23758498D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.6719968D+00 conv= 1.00D-05. RLE energy= -0.8298294095 E3= -0.19037621D-01 EUMP3= -0.26355666630D+03 E4(DQ)= 0.11472839D-02 UMP4(DQ)= -0.26355551901D+03 E4(SDQ)= -0.63365247D-02 UMP4(SDQ)= -0.26356300282D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.82980179 E(Corr)= -263.53281273 NORM(A)= 0.11395891D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 5.4649922D-01 conv= 1.00D-05. RLE energy= -0.8593316592 DE(Corr)= -0.85688749 E(CORR)= -263.55989843 Delta=-2.71D-02 NORM(A)= 0.11531239D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 1.6764952D-01 conv= 1.00D-05. RLE energy= -0.8605123217 DE(Corr)= -0.85834256 E(CORR)= -263.56135350 Delta=-1.46D-03 NORM(A)= 0.11555908D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 6.1405971D-02 conv= 1.00D-05. RLE energy= -0.8608924175 DE(Corr)= -0.86070616 E(CORR)= -263.56371711 Delta=-2.36D-03 NORM(A)= 0.11565906D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 1.9131449D-02 conv= 1.00D-05. RLE energy= -0.8610522856 DE(Corr)= -0.86098702 E(CORR)= -263.56399796 Delta=-2.81D-04 NORM(A)= 0.11568785D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 6.7449425D-03 conv= 1.00D-05. RLE energy= -0.8610185338 DE(Corr)= -0.86102533 E(CORR)= -263.56403628 Delta=-3.83D-05 NORM(A)= 0.11568924D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 1.8028667D-03 conv= 1.00D-05. RLE energy= -0.8610218433 DE(Corr)= -0.86102938 E(CORR)= -263.56404032 Delta=-4.05D-06 NORM(A)= 0.11568976D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 5.7664391D-04 conv= 1.00D-05. RLE energy= -0.8610267690 DE(Corr)= -0.86102726 E(CORR)= -263.56403820 Delta= 2.12D-06 NORM(A)= 0.11569002D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 1.7365335D-04 conv= 1.00D-05. RLE energy= -0.8610276681 DE(Corr)= -0.86102784 E(CORR)= -263.56403878 Delta=-5.78D-07 NORM(A)= 0.11569007D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 5.9350071D-05 conv= 1.00D-05. RLE energy= -0.8610282536 DE(Corr)= -0.86102816 E(CORR)= -263.56403910 Delta=-3.23D-07 NORM(A)= 0.11569013D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 2.5968100D-05 conv= 1.00D-05. RLE energy= -0.8610284317 DE(Corr)= -0.86102836 E(CORR)= -263.56403930 Delta=-2.01D-07 NORM(A)= 0.11569015D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 9.9476410D-06 conv= 1.00D-05. RLE energy= -0.8610285026 DE(Corr)= -0.86102846 E(CORR)= -263.56403941 Delta=-1.02D-07 NORM(A)= 0.11569016D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 4.8725695D-06 conv= 1.00D-05. RLE energy= -0.8610285162 DE(Corr)= -0.86102851 E(CORR)= -263.56403945 Delta=-4.40D-08 NORM(A)= 0.11569017D+01 CI/CC converged in 13 iterations to DelEn=-4.40D-08 Conv= 1.00D-07 ErrA1= 4.87D-06 Conv= 1.00D-05 Largest amplitude= 9.36D-02 IPart= 1 IA= 6 11.75% done. IPart= 1 IA= 10 20.63% done. IPart= 1 IA= 15 31.06% done. IPart= 1 IA= 20 40.76% done. IPart= 1 IA= 26 51.43% done. IPart= 1 IA= 32 61.03% done. IPart= 1 IA= 39 70.91% done. IPart= 1 IA= 47 80.43% done. IPart= 1 IA= 58 90.45% done. Time for triples= 1534.53 seconds. T4(CCSD)= -0.39401872D-01 T5(CCSD)= 0.10095258D-02 CCSD(T)= -0.26360243180D+03 Discarding MO integrals. Leave Link 913 at Tue Nov 3 19:11:57 2020, MaxMem= 33554432 cpu: 6701.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B1U) (AG) (B2U) (AG) (B1U) (B3G) (AG) (B1U) (B2U) (AG) (B3G) (AG) (B2U) (B1U) (B2U) (B3U) (B3G) (B1U) (B2G) (AG) (B1G) Virtual (B3U) (AU) (AG) (B2U) (B1U) (B3G) (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (B3G) (AG) (B2U) (B3U) (B2U) (B1G) (AG) (B2G) (AG) (B1U) (AU) (B3G) (B2U) (B3G) (B1U) (AG) (B3U) (B1U) (AG) (B3U) (B1U) (B2U) (B2G) (B3G) (B1G) (B1G) (B1U) (B3G) (B2U) (AU) (B2G) (B3U) (AG) (B3G) (AG) (B2U) (AG) (AU) (B1U) (B3G) (AG) (B3U) (B1U) (B2U) (B2G) (B1G) (B1U) (B2G) (B2U) (B1U) (AG) (B3G) (AU) (B2U) (B3U) (B3G) (AG) (B1U) (B1G) (B2G) (B2U) (B3G) (AU) (B1U) (AG) (B2U) (AG) (B1U) (B3G) (B3G) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -15.59508 -15.59506 -11.28714 -11.28710 -11.28593 Alpha occ. eigenvalues -- -11.28592 -1.30850 -1.22045 -1.05409 -0.90249 Alpha occ. eigenvalues -- -0.88781 -0.72631 -0.70201 -0.67648 -0.60892 Alpha occ. eigenvalues -- -0.57240 -0.54851 -0.49872 -0.43268 -0.40920 Alpha occ. eigenvalues -- -0.35778 Alpha virt. eigenvalues -- 0.09274 0.12167 0.19575 0.20894 0.24242 Alpha virt. eigenvalues -- 0.24715 0.33067 0.33207 0.43413 0.45910 Alpha virt. eigenvalues -- 0.46370 0.57855 0.60784 0.63275 0.64085 Alpha virt. eigenvalues -- 0.65510 0.70075 0.70309 0.70971 0.74989 Alpha virt. eigenvalues -- 0.77172 0.77838 0.80183 0.85822 0.91124 Alpha virt. eigenvalues -- 0.93816 0.95385 0.97819 1.07219 1.07381 Alpha virt. eigenvalues -- 1.07693 1.10380 1.10956 1.14433 1.16680 Alpha virt. eigenvalues -- 1.18292 1.19304 1.25759 1.27572 1.31985 Alpha virt. eigenvalues -- 1.37971 1.39634 1.41295 1.42795 1.52194 Alpha virt. eigenvalues -- 1.58356 1.62682 1.74271 1.80678 1.82223 Alpha virt. eigenvalues -- 1.82529 1.84134 1.88793 1.90607 1.91577 Alpha virt. eigenvalues -- 1.91778 1.96183 1.97165 2.02626 2.10921 Alpha virt. eigenvalues -- 2.12410 2.20956 2.23138 2.26127 2.27814 Alpha virt. eigenvalues -- 2.34749 2.44763 2.47070 2.52761 2.53877 Alpha virt. eigenvalues -- 2.54889 2.69978 2.81791 2.85145 2.85629 Alpha virt. eigenvalues -- 2.87712 2.89885 3.13151 3.17666 3.20414 Alpha virt. eigenvalues -- 3.23599 3.32525 3.77329 Molecular Orbital Coefficients: 1 2 3 4 5 (B1U)--O (AG)--O (B2U)--O (AG)--O (B1U)--O Eigenvalues -- -15.59508 -15.59506 -11.28714 -11.28710 -11.28593 1 1 C 1S 0.00006 0.00006 0.49855 0.49852 0.49867 2 2S 0.00014 -0.00003 0.00892 0.00878 0.00908 3 3S 0.00390 0.00140 -0.00187 -0.00181 -0.00115 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY -0.00004 0.00007 -0.00023 -0.00029 -0.00026 6 4PZ -0.00008 0.00008 0.00011 0.00027 0.00012 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY -0.00273 -0.00080 0.00032 -0.00074 -0.00213 9 5PZ -0.00077 0.00014 0.00066 -0.00013 -0.00013 10 6D 0 0.00011 0.00003 0.00009 0.00001 0.00032 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00053 0.00029 -0.00005 -0.00009 -0.00010 13 6D+2 0.00020 0.00010 -0.00012 -0.00032 -0.00059 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00006 0.00006 -0.49855 0.49852 0.49867 16 2S 0.00014 -0.00003 -0.00892 0.00878 0.00908 17 3S 0.00390 0.00140 0.00187 -0.00181 -0.00115 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00004 -0.00007 -0.00023 0.00029 0.00026 20 4PZ -0.00008 0.00008 -0.00011 0.00027 0.00012 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00273 0.00080 0.00032 0.00074 0.00213 23 5PZ -0.00077 0.00014 -0.00066 -0.00013 -0.00013 24 6D 0 0.00011 0.00003 -0.00009 0.00001 0.00032 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 -0.00053 -0.00029 -0.00005 0.00009 0.00010 27 6D+2 0.00020 0.00010 0.00012 -0.00032 -0.00059 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S -0.00006 0.00006 0.49855 0.49852 -0.49867 30 2S -0.00014 -0.00003 0.00892 0.00878 -0.00908 31 3S -0.00390 0.00140 -0.00187 -0.00181 0.00115 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY 0.00004 0.00007 -0.00023 -0.00029 0.00026 34 4PZ -0.00008 -0.00008 -0.00011 -0.00027 0.00012 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY 0.00273 -0.00080 0.00032 -0.00074 0.00213 37 5PZ -0.00077 -0.00014 -0.00066 0.00013 -0.00013 38 6D 0 -0.00011 0.00003 0.00009 0.00001 -0.00032 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.00053 -0.00029 0.00005 0.00009 -0.00010 41 6D+2 -0.00020 0.00010 -0.00012 -0.00032 0.00059 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S -0.00006 0.00006 -0.49855 0.49852 -0.49867 44 2S -0.00014 -0.00003 -0.00892 0.00878 -0.00908 45 3S -0.00390 0.00140 0.00187 -0.00181 0.00115 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY -0.00004 -0.00007 -0.00023 0.00029 -0.00026 48 4PZ -0.00008 -0.00008 0.00011 -0.00027 0.00012 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PY -0.00273 0.00080 0.00032 0.00074 -0.00213 51 5PZ -0.00077 -0.00014 0.00066 0.00013 -0.00013 52 6D 0 -0.00011 0.00003 -0.00009 0.00001 -0.00032 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 -0.00053 0.00029 0.00005 -0.00009 0.00010 55 6D+2 -0.00020 0.00010 0.00012 -0.00032 0.00059 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 N 1S 0.70525 0.70520 0.00000 -0.00024 -0.00021 58 2S 0.01248 0.01191 0.00000 0.00047 0.00079 59 3S -0.00829 -0.00556 0.00000 -0.00178 -0.00412 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY 0.00000 0.00000 0.00014 0.00000 0.00000 62 4PZ -0.00159 -0.00151 0.00000 -0.00006 -0.00001 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY 0.00000 0.00000 -0.00103 0.00000 0.00000 65 5PZ 0.00258 0.00176 0.00000 0.00106 0.00165 66 6D 0 0.00003 0.00003 0.00000 -0.00007 -0.00011 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 0.00000 0.00000 0.00007 0.00000 0.00000 69 6D+2 -0.00027 -0.00024 0.00000 0.00033 0.00043 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S -0.70525 0.70520 0.00000 -0.00024 0.00021 72 2S -0.01248 0.01191 0.00000 0.00047 -0.00079 73 3S 0.00829 -0.00556 0.00000 -0.00178 0.00412 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00000 0.00000 0.00014 0.00000 0.00000 76 4PZ -0.00159 0.00151 0.00000 0.00006 -0.00001 77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 5PY 0.00000 0.00000 -0.00103 0.00000 0.00000 79 5PZ 0.00258 -0.00176 0.00000 -0.00106 0.00165 80 6D 0 -0.00003 0.00003 0.00000 -0.00007 0.00011 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 0.00000 0.00000 -0.00007 0.00000 0.00000 83 6D+2 0.00027 -0.00024 0.00000 0.00033 -0.00043 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S -0.00002 -0.00013 -0.00029 -0.00012 -0.00009 86 2S 0.00067 0.00016 0.00036 0.00094 0.00109 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00019 0.00010 0.00016 0.00019 0.00033 89 3PZ -0.00007 -0.00006 -0.00001 0.00002 0.00016 90 8 H 1S -0.00002 -0.00013 0.00029 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0.00000 0.00000 5 4PY -0.00018 -0.07741 -0.08073 -0.00172 -0.11295 6 4PZ 0.00011 -0.00447 0.07120 -0.05452 0.15772 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY -0.00020 -0.00555 -0.00127 -0.01277 -0.02812 9 5PZ 0.00311 -0.00699 0.00552 -0.03296 0.03940 10 6D 0 0.00032 0.00233 -0.01022 0.01466 -0.01563 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 -0.00002 -0.00894 -0.01814 -0.00482 -0.00801 13 6D+2 -0.00041 -0.00970 -0.01349 -0.00174 -0.00603 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S -0.49873 -0.07564 -0.05595 0.10849 0.06816 16 2S -0.00935 0.15164 0.10810 -0.21829 -0.14133 17 3S 0.00558 0.05786 0.04344 -0.12743 -0.10454 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY -0.00018 0.07741 0.08073 -0.00172 0.11295 20 4PZ -0.00011 -0.00447 0.07120 0.05452 0.15772 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY -0.00020 0.00555 0.00127 -0.01277 0.02812 23 5PZ -0.00311 -0.00699 0.00552 0.03296 0.03940 24 6D 0 -0.00032 0.00233 -0.01022 -0.01466 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6D-2 0.01242 43 4 C 1S 1.99859 44 2S 0.67695 45 3S 0.39838 46 4PX 0.52339 47 4PY 0.71868 48 4PZ 0.74967 49 5PX 0.41603 50 5PY 0.17752 51 5PZ 0.13026 52 6D 0 0.02997 53 6D+1 0.01269 54 6D-1 0.03960 55 6D+2 0.01431 56 6D-2 0.01242 57 5 N 1S 1.99897 58 2S 0.78606 59 3S 0.77804 60 4PX 0.56218 61 4PY 0.75056 62 4PZ 0.96511 63 5PX 0.48311 64 5PY 0.29619 65 5PZ 0.62283 66 6D 0 0.00572 67 6D+1 0.00737 68 6D-1 0.02046 69 6D+2 0.00701 70 6D-2 0.00788 71 6 N 1S 1.99897 72 2S 0.78606 73 3S 0.77804 74 4PX 0.56218 75 4PY 0.75056 76 4PZ 0.96511 77 5PX 0.48311 78 5PY 0.29619 79 5PZ 0.62283 80 6D 0 0.00572 81 6D+1 0.00737 82 6D-1 0.02046 83 6D+2 0.00701 84 6D-2 0.00788 85 7 H 1S 0.76369 86 2S 0.16052 87 3PX 0.00519 88 3PY 0.01753 89 3PZ 0.00888 90 8 H 1S 0.76369 91 2S 0.16052 92 3PX 0.00519 93 3PY 0.01753 94 3PZ 0.00888 95 9 H 1S 0.76369 96 2S 0.16052 97 3PX 0.00519 98 3PY 0.01753 99 3PZ 0.00888 100 10 H 1S 0.76369 101 2S 0.16052 102 3PX 0.00519 103 3PY 0.01753 104 3PZ 0.00888 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.629159 -0.110452 0.542365 -0.025111 0.534082 -0.057425 2 C -0.110452 4.629159 -0.025111 0.542365 0.534082 -0.057425 3 C 0.542365 -0.025111 4.629159 -0.110452 -0.057425 0.534082 4 C -0.025111 0.542365 -0.110452 4.629159 -0.057425 0.534082 5 N 0.534082 0.534082 -0.057425 -0.057425 6.385371 -0.009335 6 N -0.057425 -0.057425 0.534082 0.534082 -0.009335 6.385371 7 H 0.423731 0.003148 -0.041125 0.000086 -0.022527 0.003592 8 H 0.003148 0.423731 0.000086 -0.041125 -0.022527 0.003592 9 H -0.041125 0.000086 0.423731 0.003148 0.003592 -0.022527 10 H 0.000086 -0.041125 0.003148 0.423731 0.003592 -0.022527 7 8 9 10 1 C 0.423731 0.003148 -0.041125 0.000086 2 C 0.003148 0.423731 0.000086 -0.041125 3 C -0.041125 0.000086 0.423731 0.003148 4 C 0.000086 -0.041125 0.003148 0.423731 5 N -0.022527 -0.022527 0.003592 0.003592 6 N 0.003592 0.003592 -0.022527 -0.022527 7 H 0.592832 -0.000243 -0.003759 0.000066 8 H -0.000243 0.592832 0.000066 -0.003759 9 H -0.003759 0.000066 0.592832 -0.000243 10 H 0.000066 -0.003759 -0.000243 0.592832 Mulliken charges: 1 1 C 0.101542 2 C 0.101542 3 C 0.101542 4 C 0.101542 5 N -0.291479 6 N -0.291479 7 H 0.044198 8 H 0.044198 9 H 0.044198 10 H 0.044198 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.145740 2 C 0.145740 3 C 0.145740 4 C 0.145740 5 N -0.291479 6 N -0.291479 Electronic spatial extent (au): = 409.9616 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3790 YY= -26.5574 ZZ= -40.9928 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7360 YY= 8.0857 ZZ= -6.3497 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -37.4017 YYYY= -225.3489 ZZZZ= -292.3681 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.3700 XXZZ= -50.0710 YYZZ= -68.9673 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.090820443772D+02 E-N=-1.031504678613D+03 KE= 2.624197163114D+02 Symmetry AG KE= 8.921916185484D+01 Symmetry B1G KE= 2.150008027062D+00 Symmetry B2G KE= 2.733203365431D+00 Symmetry B3G KE= 3.827736391577D+01 Symmetry AU KE=-1.695626028306D-16 Symmetry B1U KE= 8.677428777313D+01 Symmetry B2U KE= 4.113960359770D+01 Symmetry B3U KE= 2.126087777499D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (B1U)--O -15.595084 22.126723 2 (AG)--O -15.595063 22.127601 3 (B2U)--O -11.287137 16.021168 4 (AG)--O -11.287097 16.020659 5 (B1U)--O -11.285925 16.030930 6 (B3G)--O -11.285915 16.032511 7 (AG)--O -1.308504 1.785712 8 (B1U)--O -1.220450 2.065640 9 (B2U)--O -1.054088 1.652412 10 (AG)--O -0.902494 1.717859 11 (B3G)--O -0.887805 1.628782 12 (AG)--O -0.726312 1.106054 13 (B2U)--O -0.702009 1.665390 14 (B1U)--O -0.676477 1.257495 15 (B2U)--O -0.608919 1.230832 16 (B3U)--O -0.572400 1.063044 17 (B3G)--O -0.548513 1.477389 18 (B1U)--O -0.498722 1.906356 19 (B2G)--O -0.432678 1.366602 20 (AG)--O -0.409197 1.851695 21 (B1G)--O -0.357783 1.075004 22 (B3U)--V 0.092744 1.536057 23 (AU)--V 0.121671 1.206993 24 (AG)--V 0.195746 0.628739 25 (B2U)--V 0.208940 0.567510 26 (B1U)--V 0.242419 0.643596 27 (B3G)--V 0.247151 0.638291 28 (B2G)--V 0.330666 1.582029 29 (AG)--V 0.332074 1.326905 30 (B2U)--V 0.434134 1.161971 31 (B1U)--V 0.459097 1.384395 32 (B3G)--V 0.463699 1.285266 33 (B1U)--V 0.578554 1.816817 34 (B3G)--V 0.607843 1.841529 35 (AG)--V 0.632750 1.552528 36 (B2U)--V 0.640845 1.768697 37 (B3U)--V 0.655098 1.877241 38 (B2U)--V 0.700749 1.839393 39 (B1G)--V 0.703094 1.825485 40 (AG)--V 0.709707 1.675727 41 (B2G)--V 0.749889 2.092609 42 (AG)--V 0.771721 2.717354 43 (B1U)--V 0.778377 2.230705 44 (AU)--V 0.801831 2.119540 45 (B3G)--V 0.858224 2.388055 46 (B2U)--V 0.911236 1.929193 47 (B3G)--V 0.938163 2.842960 48 (B1U)--V 0.953853 3.131298 49 (AG)--V 0.978189 2.045385 50 (B3U)--V 1.072195 1.792320 51 (B1U)--V 1.073806 2.099003 52 (AG)--V 1.076926 2.210841 53 (B3U)--V 1.103796 2.884713 54 (B1U)--V 1.109556 2.396669 55 (B2U)--V 1.144334 2.590552 56 (B2G)--V 1.166796 2.955587 57 (B3G)--V 1.182925 1.994338 58 (B1G)--V 1.193036 1.924852 59 (B1G)--V 1.257589 1.881804 60 (B1U)--V 1.275718 2.453503 61 (B3G)--V 1.319853 2.662459 62 (B2U)--V 1.379709 2.193853 63 (AU)--V 1.396337 2.023410 64 (B2G)--V 1.412955 2.009558 65 (B3U)--V 1.427948 2.226912 66 (AG)--V 1.521943 2.376722 67 (B3G)--V 1.583562 2.350776 68 (AG)--V 1.626819 2.577532 69 (B2U)--V 1.742714 2.498105 70 (AG)--V 1.806785 2.906693 71 (AU)--V 1.822229 2.534051 72 (B1U)--V 1.825294 2.552781 73 (B3G)--V 1.841340 2.889399 74 (AG)--V 1.887935 2.900487 75 (B3U)--V 1.906070 2.408591 76 (B1U)--V 1.915766 2.965146 77 (B2U)--V 1.917780 2.900111 78 (B2G)--V 1.961833 2.756851 79 (B1G)--V 1.971649 2.452964 80 (B1U)--V 2.026255 3.259907 81 (B2G)--V 2.109205 2.715837 82 (B2U)--V 2.124097 3.543822 83 (B1U)--V 2.209564 3.781931 84 (AG)--V 2.231378 3.648457 85 (B3G)--V 2.261268 3.394476 86 (AU)--V 2.278135 2.803082 87 (B2U)--V 2.347495 3.237003 88 (B3U)--V 2.447631 3.275988 89 (B3G)--V 2.470695 3.818923 90 (AG)--V 2.527608 3.957233 91 (B1U)--V 2.538766 3.972872 92 (B1G)--V 2.548894 3.506079 93 (B2G)--V 2.699783 3.493187 94 (B2U)--V 2.817905 4.459543 95 (B3G)--V 2.851448 4.338339 96 (AU)--V 2.856288 3.700859 97 (B1U)--V 2.877120 4.362264 98 (AG)--V 2.898850 4.243209 99 (B2U)--V 3.131507 4.699483 100 (AG)--V 3.176663 4.481892 101 (B1U)--V 3.204139 4.579406 102 (B3G)--V 3.235989 4.829245 103 (B3G)--V 3.325247 4.928182 104 (B1U)--V 3.773292 5.001748 Total kinetic energy from orbitals= 2.624197163114D+02 Leave Link 601 at Tue Nov 3 19:12:15 2020, MaxMem= 33554432 cpu: 16.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-2\SP\RCCSD(T)-FC\CC-pVDZ\C4H4N2\LOOS\03-Nov-2020\0 \\#p CCSD(T)/cc-pvdz pop=full unit=au\\pyrazine\\0,1\C,0,0.,1.12814593 76,0.6959255138\C,0,0.,-1.1281459376,0.6959255138\C,0,0.,1.1281459376, -0.6959255138\C,0,0.,-1.1281459376,-0.6959255138\N,0,0.,0.,1.410892860 9\N,0,0.,0.,-1.4108928609\H,0,0.,2.0571838704,1.2448059108\H,0,0.,-2.0 571838704,1.2448059108\H,0,0.,2.0571838704,-1.2448059108\H,0,0.,-2.057 1838704,-1.2448059108\\Version=ES64L-G09RevD.01\State=1-AG\HF=-262.703 0109\MP2=-263.5376287\MP3=-263.5566663\MP4D=-263.5792775\MP4DQ=-263.55 5519\MP4SDQ=-263.5630028\CCSD=-263.5640395\CCSD(T)=-263.6024318\RMSD=3 .069e-09\PG=D02H [C2"(N1.N1),SG(C4H4)]\\@ LENDING MONEY TO FRIENDS CAUSES THEM TO LOSE THEIR MEMORIES. -- PETER'S THEORY OF RECIPROCAL INHIBITION OF FISCAL RECALL Job cpu time: 0 days 2 hours 2 minutes 24.3 seconds. File lengths (MBytes): RWF= 141 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 3 19:12:16 2020.