Entering Gaussian System, Link 0=g09 Input=tetrazine_CCSDT.inp Output=tetrazine_CCSDT.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145079/Gau-8701.inp" -scrdir="/mnt/beegfs/tmpdir/1145079/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 8702. 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 22:13:21 2020, MaxMem= 0 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) --------- tetrazine --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 2.38208 C 0. 0. -2.38208 N 2.25673 0. 1.24973 N -2.25673 0. 1.24973 N 2.25673 0. -1.24973 N -2.25673 0. -1.24973 H 0. 0. 4.41851 H 0. 0. -4.41851 NAtoms= 8 NQM= 8 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 IAtWgt= 12 12 14 14 14 14 1 1 AtmWgt= 12.0000000 12.0000000 14.0030740 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 NucSpn= 0 0 2 2 2 2 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 2.0440000 2.0440000 2.0440000 2.0440000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.4037610 0.4037610 0.4037610 0.4037610 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 7.0000000 7.0000000 7.0000000 7.0000000 1.0000000 1.0000000 Leave Link 101 at Tue Nov 3 22:13:21 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 0.000000 1.260543 2 6 0 0.000000 0.000000 -1.260543 3 7 0 1.194211 0.000000 0.661330 4 7 0 -1.194211 0.000000 0.661330 5 7 0 1.194211 0.000000 -0.661330 6 7 0 -1.194211 0.000000 -0.661330 7 1 0 0.000000 0.000000 2.338174 8 1 0 0.000000 0.000000 -2.338174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.521087 0.000000 3 N 1.336113 2.262684 0.000000 4 N 1.336113 2.262684 2.388423 0.000000 5 N 2.262684 1.336113 1.322660 2.730200 0.000000 6 N 2.262684 1.336113 2.730200 1.322660 2.388423 7 H 1.077631 3.598718 2.058628 2.058628 3.228493 8 H 3.598718 1.077631 3.228493 3.228493 2.058628 6 7 8 6 N 0.000000 7 H 3.228493 0.000000 8 H 2.058628 4.676349 0.000000 Stoichiometry C2H2N4 Framework group D2H[C2"(HC.CH),SG(N4)] Deg. of freedom 4 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 0.000000 1.260543 2 6 0 0.000000 0.000000 -1.260543 3 7 0 0.000000 1.194211 0.661330 4 7 0 0.000000 -1.194211 0.661330 5 7 0 0.000000 1.194211 -0.661330 6 7 0 0.000000 -1.194211 -0.661330 7 1 0 0.000000 0.000000 2.338174 8 1 0 0.000000 0.000000 -2.338174 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8616833 6.3266151 3.2916475 Leave Link 202 at Tue Nov 3 22:13:22 2020, MaxMem= 33554432 cpu: 0.5 (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 142 were deleted. There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 5 symmetry adapted cartesian basis functions of B1G symmetry. There are 8 symmetry adapted cartesian basis functions of B2G symmetry. There are 15 symmetry adapted cartesian basis functions of B3G symmetry. There are 5 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of B1U symmetry. There are 15 symmetry adapted cartesian basis functions of B2U symmetry. There are 8 symmetry adapted cartesian basis functions of B3U symmetry. There are 20 symmetry adapted basis functions of AG symmetry. There are 5 symmetry adapted basis functions of B1G symmetry. There are 8 symmetry adapted basis functions of B2G symmetry. There are 14 symmetry adapted basis functions of B3G symmetry. There are 5 symmetry adapted basis functions of AU symmetry. There are 20 symmetry adapted basis functions of B1U symmetry. There are 14 symmetry adapted basis functions of B2U symmetry. There are 8 symmetry adapted basis functions of B3U symmetry. 94 basis functions, 212 primitive gaussians, 100 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 212.8576748110 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= 8 NActive= 8 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 22:13:23 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= 94 RedAO= T EigKep= 2.15D-03 NBF= 20 5 8 14 5 20 14 8 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 20 5 8 14 5 20 14 8 Leave Link 302 at Tue Nov 3 22:13:43 2020, MaxMem= 33554432 cpu: 18.7 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 3 22:13:45 2020, MaxMem= 33554432 cpu: 1.9 (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= -294.758814856445 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (B1U) (B3G) (B2U) (AG) (B1U) (AG) (AG) (B2U) (B1U) (B3G) (AG) (B2U) (AG) (B1U) (B3U) (B1G) (B2U) (AG) (B2G) (B1U) (B3G) Virtual (AU) (B3U) (B2G) (B1U) (AG) (B3G) (AG) (B1U) (B2U) (B1U) (B3G) (B2U) (B3U) (AG) (B2G) (AG) (B3G) (B1U) (B2U) (AG) (B1U) (B1G) (B3U) (AG) (B1U) (B3G) (AU) (B1U) (AG) (B2G) (B2U) (B3U) (B1G) (B2G) (B3G) (B1U) (AU) (B2U) (AG) (AG) (B3G) (B3U) (B2U) (B1G) (B3G) (B2U) (AG) (B1U) (B3U) (B2G) (B1U) (B1U) (B2U) (AG) (B3U) (B3G) (B1G) (AU) (B2G) (AG) (B2U) (B1U) (AG) (B3G) (B2G) (B2U) (AU) (AG) (B1U) (B1U) (B3G) (B3G) (B1U) The electronic state of the initial guess is 1-AG. Leave Link 401 at Tue Nov 3 22:13:59 2020, MaxMem= 33554432 cpu: 13.7 (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=11339634. IVT= 50706 IEndB= 50706 NGot= 33554432 MDV= 32185238 LenX= 32185238 LenY= 32174797 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -294.526372633995 DIIS: error= 4.48D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -294.526372633995 IErMin= 1 ErrMin= 4.48D-02 ErrMax= 4.48D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-01 BMatP= 1.59D-01 IDIUse=3 WtCom= 5.52D-01 WtEn= 4.48D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.444 Goal= None Shift= 0.000 GapD= 0.444 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=3.73D-03 MaxDP=4.46D-02 OVMax= 6.91D-02 Cycle 2 Pass 1 IDiag 1: E= -294.612876483141 Delta-E= -0.086503849146 Rises=F Damp=F DIIS: error= 5.41D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -294.612876483141 IErMin= 2 ErrMin= 5.41D-03 ErrMax= 5.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-03 BMatP= 1.59D-01 IDIUse=3 WtCom= 9.46D-01 WtEn= 5.41D-02 Coeff-Com: -0.218D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.206D-01 0.102D+01 Gap= 0.447 Goal= None Shift= 0.000 RMSDP=7.24D-04 MaxDP=9.11D-03 DE=-8.65D-02 OVMax= 1.04D-02 Cycle 3 Pass 1 IDiag 1: E= -294.615467440878 Delta-E= -0.002590957737 Rises=F Damp=F DIIS: error= 1.47D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -294.615467440878 IErMin= 3 ErrMin= 1.47D-03 ErrMax= 1.47D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-04 BMatP= 3.07D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.47D-02 Coeff-Com: -0.148D-01 0.114D+00 0.901D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.145D-01 0.112D+00 0.902D+00 Gap= 0.450 Goal= None Shift= 0.000 RMSDP=1.69D-04 MaxDP=2.77D-03 DE=-2.59D-03 OVMax= 3.71D-03 Cycle 4 Pass 1 IDiag 1: E= -294.615707191041 Delta-E= -0.000239750163 Rises=F Damp=F DIIS: error= 6.77D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -294.615707191041 IErMin= 4 ErrMin= 6.77D-04 ErrMax= 6.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-05 BMatP= 2.24D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.77D-03 Coeff-Com: -0.229D-02-0.277D-01 0.176D+00 0.854D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.227D-02-0.275D-01 0.174D+00 0.855D+00 Gap= 0.451 Goal= None Shift= 0.000 RMSDP=5.43D-05 MaxDP=8.35D-04 DE=-2.40D-04 OVMax= 2.03D-03 Cycle 5 Pass 1 IDiag 1: E= -294.615739433275 Delta-E= -0.000032242234 Rises=F Damp=F DIIS: error= 1.50D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -294.615739433275 IErMin= 5 ErrMin= 1.50D-04 ErrMax= 1.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-06 BMatP= 2.85D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.50D-03 Coeff-Com: 0.997D-03-0.132D-01-0.765D-01 0.857D-01 0.100D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.995D-03-0.131D-01-0.764D-01 0.856D-01 0.100D+01 Gap= 0.451 Goal= None Shift= 0.000 RMSDP=2.17D-05 MaxDP=3.37D-04 DE=-3.22D-05 OVMax= 4.92D-04 Cycle 6 Pass 1 IDiag 1: E= -294.615742799295 Delta-E= -0.000003366020 Rises=F Damp=F DIIS: error= 3.73D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -294.615742799295 IErMin= 6 ErrMin= 3.73D-05 ErrMax= 3.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-07 BMatP= 2.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-03-0.256D-03-0.177D-01-0.141D-01 0.763D-01 0.955D+00 Coeff: 0.261D-03-0.256D-03-0.177D-01-0.141D-01 0.763D-01 0.955D+00 Gap= 0.451 Goal= None Shift= 0.000 RMSDP=4.44D-06 MaxDP=6.86D-05 DE=-3.37D-06 OVMax= 2.01D-04 Cycle 7 Pass 1 IDiag 1: E= -294.615743025930 Delta-E= -0.000000226635 Rises=F Damp=F DIIS: error= 1.55D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -294.615743025930 IErMin= 7 ErrMin= 1.55D-05 ErrMax= 1.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-08 BMatP= 1.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-03 0.152D-02 0.116D-01 0.479D-02-0.156D+00-0.242D+00 Coeff-Com: 0.138D+01 Coeff: -0.173D-03 0.152D-02 0.116D-01 0.479D-02-0.156D+00-0.242D+00 Coeff: 0.138D+01 Gap= 0.451 Goal= None Shift= 0.000 RMSDP=2.76D-06 MaxDP=4.89D-05 DE=-2.27D-07 OVMax= 1.01D-04 Cycle 8 Pass 1 IDiag 1: E= -294.615743072652 Delta-E= -0.000000046722 Rises=F Damp=F DIIS: error= 3.24D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -294.615743072652 IErMin= 8 ErrMin= 3.24D-06 ErrMax= 3.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-10 BMatP= 1.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.357D-04-0.388D-03-0.264D-02 0.619D-03 0.373D-01 0.284D-01 Coeff-Com: -0.375D+00 0.131D+01 Coeff: 0.357D-04-0.388D-03-0.264D-02 0.619D-03 0.373D-01 0.284D-01 Coeff: -0.375D+00 0.131D+01 Gap= 0.451 Goal= None Shift= 0.000 RMSDP=5.16D-07 MaxDP=7.95D-06 DE=-4.67D-08 OVMax= 1.44D-05 Cycle 9 Pass 1 IDiag 1: E= -294.615743073677 Delta-E= -0.000000001025 Rises=F Damp=F DIIS: error= 4.41D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -294.615743073677 IErMin= 9 ErrMin= 4.41D-07 ErrMax= 4.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.91D-12 BMatP= 3.95D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.827D-07 0.917D-05 0.165D-05-0.208D-03-0.603D-03 0.471D-02 Coeff-Com: 0.113D-01-0.207D+00 0.119D+01 Coeff: 0.827D-07 0.917D-05 0.165D-05-0.208D-03-0.603D-03 0.471D-02 Coeff: 0.113D-01-0.207D+00 0.119D+01 Gap= 0.451 Goal= None Shift= 0.000 RMSDP=7.51D-08 MaxDP=8.61D-07 DE=-1.02D-09 OVMax= 1.44D-06 Cycle 10 Pass 1 IDiag 1: E= -294.615743073702 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 4.65D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -294.615743073702 IErMin=10 ErrMin= 4.65D-08 ErrMax= 4.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-13 BMatP= 7.91D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-05 0.933D-05 0.745D-04 0.332D-04-0.960D-03-0.186D-02 Coeff-Com: 0.854D-02 0.764D-02-0.264D+00 0.125D+01 Coeff: -0.101D-05 0.933D-05 0.745D-04 0.332D-04-0.960D-03-0.186D-02 Coeff: 0.854D-02 0.764D-02-0.264D+00 0.125D+01 Gap= 0.451 Goal= None Shift= 0.000 RMSDP=1.52D-08 MaxDP=1.21D-07 DE=-2.57D-11 OVMax= 3.20D-07 Cycle 11 Pass 1 IDiag 1: E= -294.615743073693 Delta-E= 0.000000000009 Rises=F Damp=F DIIS: error= 5.15D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -294.615743073702 IErMin=11 ErrMin= 5.15D-09 ErrMax= 5.15D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-15 BMatP= 2.15D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.247D-06-0.252D-05-0.189D-04-0.373D-05 0.252D-03 0.373D-03 Coeff-Com: -0.232D-02 0.198D-02 0.414D-01-0.297D+00 0.126D+01 Coeff: 0.247D-06-0.252D-05-0.189D-04-0.373D-05 0.252D-03 0.373D-03 Coeff: -0.232D-02 0.198D-02 0.414D-01-0.297D+00 0.126D+01 Gap= 0.451 Goal= None Shift= 0.000 RMSDP=2.27D-09 MaxDP=2.30D-08 DE= 9.32D-12 OVMax= 4.31D-08 SCF Done: E(RHF) = -294.615743074 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0015 KE= 2.941834373279D+02 PE=-1.114834701625D+03 EE= 3.131778464127D+02 Leave Link 502 at Tue Nov 3 22:16:33 2020, MaxMem= 33554432 cpu: 153.2 (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 1.17D-04 Largest core mixing into a valence orbital is 5.64D-05 Range of M.O.s used for correlation: 7 94 NBasis= 94 NAE= 21 NBE= 21 NFC= 6 NFV= 0 NROrb= 88 NOA= 15 NOB= 15 NVA= 73 NVB= 73 Leave Link 801 at Tue Nov 3 22:16:38 2020, MaxMem= 33554432 cpu: 5.1 (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= 33186349 LASXX= 579551 LTotXX= 579551 LenRXX= 1182837 LTotAB= 603286 MaxLAS= 2148960 LenRXY= 0 NonZer= 1762388 LenScr= 3276800 LnRSAI= 2148960 LnScr1= 3670016 LExtra= 0 Total= 10278613 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 = 0.4569866935D-01 E2= -0.1247815778D+00 alpha-beta T2 = 0.2273080022D+00 E2= -0.6463598336D+00 beta-beta T2 = 0.4569866935D-01 E2= -0.1247815778D+00 ANorm= 0.1148348963D+01 E2 = -0.8959229893D+00 EUMP2 = -0.29551166606300D+03 Leave Link 804 at Tue Nov 3 22:21:49 2020, MaxMem= 33554432 cpu: 310.4 (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=11290630. 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= 4465 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)= 0.27330193D-01 Maximum subspace dimension= 5 Norm of the A-vectors is 1.8272941D+00 conv= 1.00D-05. RLE energy= -0.8726544259 E3= -0.35339684D-02 EUMP3= -0.29551520003D+03 E4(DQ)= 0.97461708D-03 UMP4(DQ)= -0.29551422541D+03 E4(SDQ)= -0.87885111D-02 UMP4(SDQ)= -0.29552398854D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.87203400 E(Corr)= -295.48777707 NORM(A)= 0.11404636D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 6.0993321D-01 conv= 1.00D-05. RLE energy= -0.9070702322 DE(Corr)= -0.90537626 E(CORR)= -295.52111934 Delta=-3.33D-02 NORM(A)= 0.11557164D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 1.8650930D-01 conv= 1.00D-05. RLE energy= -0.9084971932 DE(Corr)= -0.90576348 E(CORR)= -295.52150655 Delta=-3.87D-04 NORM(A)= 0.11585971D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 7.0746756D-02 conv= 1.00D-05. RLE energy= -0.9089120518 DE(Corr)= -0.90869561 E(CORR)= -295.52443868 Delta=-2.93D-03 NORM(A)= 0.11598028D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 2.1717087D-02 conv= 1.00D-05. RLE energy= -0.9091268229 DE(Corr)= -0.90904780 E(CORR)= -295.52479087 Delta=-3.52D-04 NORM(A)= 0.11601629D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 8.0543484D-03 conv= 1.00D-05. RLE energy= -0.9090931109 DE(Corr)= -0.90909615 E(CORR)= -295.52483922 Delta=-4.84D-05 NORM(A)= 0.11601837D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 2.1012829D-03 conv= 1.00D-05. RLE energy= -0.9090913533 DE(Corr)= -0.90910234 E(CORR)= -295.52484542 Delta=-6.19D-06 NORM(A)= 0.11601877D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 8.1162892D-04 conv= 1.00D-05. RLE energy= -0.9090983860 DE(Corr)= -0.90909948 E(CORR)= -295.52484255 Delta= 2.86D-06 NORM(A)= 0.11601910D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 2.5475912D-04 conv= 1.00D-05. RLE energy= -0.9090998366 DE(Corr)= -0.90910009 E(CORR)= -295.52484317 Delta=-6.15D-07 NORM(A)= 0.11601917D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 1.0138503D-04 conv= 1.00D-05. RLE energy= -0.9091004723 DE(Corr)= -0.90910034 E(CORR)= -295.52484341 Delta=-2.44D-07 NORM(A)= 0.11601923D+01 Iteration Nr. 11 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 5.4674646D-05 conv= 1.00D-05. RLE energy= -0.9091008611 DE(Corr)= -0.90910075 E(CORR)= -295.52484383 Delta=-4.16D-07 NORM(A)= 0.11601927D+01 Iteration Nr. 12 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 2.0331127D-05 conv= 1.00D-05. RLE energy= -0.9091008880 DE(Corr)= -0.90910083 E(CORR)= -295.52484390 Delta=-7.70D-08 NORM(A)= 0.11601930D+01 Iteration Nr. 13 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 1.0264553D-05 conv= 1.00D-05. RLE energy= -0.9091009430 DE(Corr)= -0.90910093 E(CORR)= -295.52484400 Delta=-1.02D-07 NORM(A)= 0.11601931D+01 Iteration Nr. 14 ********************** DD1Dir will call FoFMem 1 times, MxPair= 240 NAB= 120 NAA= 0 NBB= 0. Norm of the A-vectors is 4.0364771D-06 conv= 1.00D-05. RLE energy= -0.9091009617 DE(Corr)= -0.90910095 E(CORR)= -295.52484403 Delta=-2.12D-08 NORM(A)= 0.11601931D+01 CI/CC converged in 14 iterations to DelEn=-2.12D-08 Conv= 1.00D-07 ErrA1= 4.04D-06 Conv= 1.00D-05 Largest amplitude= 9.98D-02 IPart= 1 IA= 5 10.73% done. IPart= 1 IA= 9 20.85% done. IPart= 1 IA= 13 30.37% done. IPart= 1 IA= 18 41.40% done. IPart= 1 IA= 23 51.48% done. IPart= 1 IA= 28 60.62% done. IPart= 1 IA= 34 70.32% done. IPart= 1 IA= 42 81.13% done. IPart= 1 IA= 51 90.37% done. Time for triples= 1032.74 seconds. T4(CCSD)= -0.44469035D-01 T5(CCSD)= 0.13217683D-02 CCSD(T)= -0.29556799129D+03 Discarding MO integrals. Leave Link 913 at Tue Nov 3 23:47:56 2020, MaxMem= 33554432 cpu: 5165.8 (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 (B2U) (AG) (B3G) (B1U) (B1U) (AG) (AG) (B2U) (B1U) (B3G) (AG) (B2U) (AG) (B1U) (B3U) (B2U) (B1U) (AG) (B1G) (B2G) (B3G) Virtual (AU) (B3U) (B1U) (AG) (B2G) (B3G) (AG) (B2U) (B1U) (B1U) (B3G) (B3U) (B2G) (AG) (B2U) (AG) (B1U) (B2U) (B3G) (B1U) (AG) (AG) (B1U) (B1G) (B3G) (B3U) (AU) (AG) (B1U) (B2U) (B3U) (B2G) (B1G) (B2G) (B3G) (B1U) (AU) (B2U) (AG) (AG) (B3G) (B3U) (B2U) (B1G) (B3G) (B2U) (AG) (B1U) (B2G) (B3U) (B1U) (B1U) (B2U) (B3U) (AG) (B3G) (B1G) (AU) (B2G) (AG) (B2U) (B1U) (B3G) (AG) (B2G) (AU) (B2U) (AG) (B1U) (B1U) (B3G) (B3G) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -15.66322 -15.66319 -15.66235 -15.66235 -11.34361 Alpha occ. eigenvalues -- -11.34357 -1.44331 -1.33884 -1.19289 -1.02653 Alpha occ. eigenvalues -- -0.96009 -0.78979 -0.75033 -0.69891 -0.64524 Alpha occ. eigenvalues -- -0.56292 -0.53184 -0.52472 -0.49474 -0.43314 Alpha occ. eigenvalues -- -0.41619 Alpha virt. eigenvalues -- 0.03523 0.08577 0.20498 0.20513 0.29366 Alpha virt. eigenvalues -- 0.32588 0.35353 0.43327 0.48268 0.51321 Alpha virt. eigenvalues -- 0.60619 0.64646 0.68436 0.69138 0.69270 Alpha virt. eigenvalues -- 0.72478 0.83202 0.87211 0.89848 0.91353 Alpha virt. eigenvalues -- 0.91401 0.96359 0.97374 0.97798 1.02637 Alpha virt. eigenvalues -- 1.03564 1.06904 1.09392 1.09639 1.13872 Alpha virt. eigenvalues -- 1.16099 1.17680 1.27904 1.29213 1.35012 Alpha virt. eigenvalues -- 1.38233 1.47488 1.54369 1.57601 1.62225 Alpha virt. eigenvalues -- 1.66383 1.69047 1.72519 1.78833 1.79688 Alpha virt. eigenvalues -- 1.86355 1.89485 1.89884 1.97973 1.98312 Alpha virt. eigenvalues -- 2.02406 2.18253 2.31677 2.36442 2.36552 Alpha virt. eigenvalues -- 2.41289 2.44666 2.51908 2.55265 2.60774 Alpha virt. eigenvalues -- 2.63835 2.66536 2.75444 2.76997 2.81341 Alpha virt. eigenvalues -- 3.00858 3.01115 3.08034 3.10869 3.20188 Alpha virt. eigenvalues -- 3.22141 3.43104 3.76514 Molecular Orbital Coefficients: 1 2 3 4 5 (B2U)--O (AG)--O (B3G)--O (B1U)--O (B1U)--O Eigenvalues -- -15.66322 -15.66319 -15.66235 -15.66235 -11.34361 1 1 C 1S 0.00000 0.00006 0.00000 0.00012 0.70513 2 2S 0.00000 -0.00010 0.00000 0.00029 0.01264 3 3S 0.00000 0.00346 0.00000 0.00323 -0.00068 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY -0.00009 0.00000 0.00005 0.00000 0.00000 6 4PZ 0.00000 0.00013 0.00000 -0.00012 -0.00047 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00156 0.00000 0.00149 0.00000 0.00000 9 5PZ 0.00000 -0.00244 0.00000 -0.00206 -0.00153 10 6D 0 0.00000 0.00042 0.00000 0.00010 0.00011 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00044 0.00000 0.00046 0.00000 0.00000 13 6D+2 0.00000 0.00022 0.00000 0.00042 -0.00071 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00000 0.00006 0.00000 -0.00012 -0.70513 16 2S 0.00000 -0.00010 0.00000 -0.00029 -0.01264 17 3S 0.00000 0.00346 0.00000 -0.00323 0.00068 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY -0.00009 0.00000 -0.00005 0.00000 0.00000 20 4PZ 0.00000 -0.00013 0.00000 -0.00012 -0.00047 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00156 0.00000 -0.00149 0.00000 0.00000 23 5PZ 0.00000 0.00244 0.00000 -0.00206 -0.00153 24 6D 0 0.00000 0.00042 0.00000 -0.00010 -0.00011 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 -0.00044 0.00000 0.00046 0.00000 0.00000 27 6D+2 0.00000 0.00022 0.00000 -0.00042 0.00071 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 N 1S 0.49864 0.49867 0.49867 0.49870 -0.00014 30 2S 0.00832 0.00844 0.00820 0.00844 0.00052 31 3S -0.00310 -0.00390 -0.00363 -0.00576 -0.00287 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY -0.00111 -0.00098 -0.00107 -0.00099 -0.00007 34 4PZ -0.00060 -0.00069 -0.00060 -0.00063 0.00007 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY 0.00092 0.00153 0.00131 0.00173 0.00162 37 5PZ -0.00008 0.00054 -0.00013 0.00133 0.00039 38 6D 0 -0.00022 -0.00007 0.00032 0.00037 -0.00022 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.00001 -0.00008 -0.00004 -0.00010 0.00006 41 6D+2 -0.00013 -0.00005 -0.00019 -0.00014 0.00026 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 N 1S -0.49864 0.49867 -0.49867 0.49870 -0.00014 44 2S -0.00832 0.00844 -0.00820 0.00844 0.00052 45 3S 0.00310 -0.00390 0.00363 -0.00576 -0.00287 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY -0.00111 0.00098 -0.00107 0.00099 0.00007 48 4PZ 0.00060 -0.00069 0.00060 -0.00063 0.00007 49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 5PY 0.00092 -0.00153 0.00131 -0.00173 -0.00162 51 5PZ 0.00008 0.00054 0.00013 0.00133 0.00039 52 6D 0 0.00022 -0.00007 -0.00032 0.00037 -0.00022 53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 54 6D-1 0.00001 0.00008 -0.00004 0.00010 -0.00006 55 6D+2 0.00013 -0.00005 0.00019 -0.00014 0.00026 56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 57 5 N 1S 0.49864 0.49867 -0.49867 -0.49870 0.00014 58 2S 0.00832 0.00844 -0.00820 -0.00844 -0.00052 59 3S -0.00310 -0.00390 0.00363 0.00576 0.00287 60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 4PY -0.00111 -0.00098 0.00107 0.00099 0.00007 62 4PZ 0.00060 0.00069 -0.00060 -0.00063 0.00007 63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 5PY 0.00092 0.00153 -0.00131 -0.00173 -0.00162 65 5PZ 0.00008 -0.00054 -0.00013 0.00133 0.00039 66 6D 0 -0.00022 -0.00007 -0.00032 -0.00037 0.00022 67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 6D-1 -0.00001 0.00008 -0.00004 -0.00010 0.00006 69 6D+2 -0.00013 -0.00005 0.00019 0.00014 -0.00026 70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 6 N 1S -0.49864 0.49867 0.49867 -0.49870 0.00014 72 2S -0.00832 0.00844 0.00820 -0.00844 -0.00052 73 3S 0.00310 -0.00390 -0.00363 0.00576 0.00287 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY -0.00111 0.00098 0.00107 -0.00099 -0.00007 76 4PZ -0.00060 0.00069 0.00060 -0.00063 0.00007 77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 5PY 0.00092 -0.00153 -0.00131 0.00173 0.00162 79 5PZ -0.00008 -0.00054 0.00013 0.00133 0.00039 80 6D 0 0.00022 -0.00007 0.00032 -0.00037 0.00022 81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D-1 -0.00001 -0.00008 -0.00004 0.00010 -0.00006 83 6D+2 0.00013 -0.00005 -0.00019 0.00014 -0.00026 84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 85 7 H 1S 0.00000 -0.00015 0.00000 0.00000 -0.00018 86 2S 0.00000 0.00069 0.00000 0.00046 0.00114 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY -0.00026 0.00000 -0.00021 0.00000 0.00000 89 3PZ 0.00000 0.00017 0.00000 0.00006 0.00028 90 8 H 1S 0.00000 -0.00015 0.00000 0.00000 0.00018 91 2S 0.00000 0.00069 0.00000 -0.00046 -0.00114 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY -0.00026 0.00000 0.00021 0.00000 0.00000 94 3PZ 0.00000 -0.00017 0.00000 0.00006 0.00028 6 7 8 9 10 (AG)--O (AG)--O (B2U)--O (B1U)--O (B3G)--O Eigenvalues -- -11.34357 -1.44331 -1.33884 -1.19289 -1.02653 1 1 C 1S 0.70511 -0.07082 0.00000 -0.11755 0.00000 2 2S 0.01234 0.14216 0.00000 0.23941 0.00000 3 3S -0.00213 0.01780 0.00000 0.11035 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.11250 0.00000 0.23860 6 4PZ -0.00032 -0.07020 0.00000 -0.05542 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 -0.00050 0.00000 0.01760 9 5PZ -0.00117 0.01277 0.00000 -0.02485 0.00000 10 6D 0 0.00022 -0.00183 0.00000 -0.00743 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 -0.02543 0.00000 -0.02747 13 6D+2 -0.00066 -0.01127 0.00000 -0.01897 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.70511 -0.07082 0.00000 0.11755 0.00000 16 2S 0.01234 0.14216 0.00000 -0.23941 0.00000 17 3S -0.00213 0.01780 0.00000 -0.11035 0.00000 18 4PX 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0.00000 86 2S 0.00033 0.00000 0.00051 0.00195 0.00001 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 90 8 H 1S -0.00079 0.00000 0.00095 -0.00570 0.00019 91 2S -0.00157 0.00000 -0.00117 -0.00341 0.00010 92 3PX 0.00000 0.00025 0.00000 0.00000 0.00000 93 3PY -0.00001 0.00000 0.00026 -0.00006 0.00000 94 3PZ 0.00003 0.00000 0.00001 0.00001 0.00001 81 82 83 84 85 81 6D+1 0.00172 82 6D-1 0.00000 0.00235 83 6D+2 0.00000 0.00000 0.00205 84 6D-2 0.00000 0.00000 0.00000 0.00196 85 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.38368 86 2S 0.00000 0.00000 0.00000 0.00000 0.06175 87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 88 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 8 H 1S 0.00000 0.00016 -0.00002 0.00000 0.00000 91 2S 0.00000 0.00001 -0.00003 0.00000 0.00000 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PZ 0.00000 0.00003 0.00000 0.00000 0.00000 86 87 88 89 90 86 2S 0.02394 87 3PX 0.00000 0.00032 88 3PY 0.00000 0.00000 0.00035 89 3PZ 0.00000 0.00000 0.00000 0.00298 90 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.38368 91 2S 0.00002 0.00000 0.00000 0.00000 0.06175 92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 91 2S 0.02394 92 3PX 0.00000 0.00032 93 3PY 0.00000 0.00000 0.00035 94 3PZ 0.00000 0.00000 0.00000 0.00298 Gross orbital populations: 1 1 1 C 1S 1.99847 2 2S 0.69896 3 3S 0.31939 4 4PX 0.51841 5 4PY 0.71086 6 4PZ 0.74891 7 5PX 0.37975 8 5PY 0.06432 9 5PZ 0.17843 10 6D 0 0.03638 11 6D+1 0.00895 12 6D-1 0.04106 13 6D+2 0.02501 14 6D-2 0.01928 15 2 C 1S 1.99847 16 2S 0.69896 17 3S 0.31939 18 4PX 0.51841 19 4PY 0.71086 20 4PZ 0.74891 21 5PX 0.37975 22 5PY 0.06432 23 5PZ 0.17843 24 6D 0 0.03638 25 6D+1 0.00895 26 6D-1 0.04106 27 6D+2 0.02501 28 6D-2 0.01928 29 3 N 1S 1.99892 30 2S 0.81157 31 3S 0.79819 32 4PX 0.54996 33 4PY 0.93105 34 4PZ 0.74865 35 5PX 0.46709 36 5PY 0.51506 37 5PZ 0.28502 38 6D 0 0.02129 39 6D+1 0.00953 40 6D-1 0.01511 41 6D+2 0.00882 42 6D-2 0.00785 43 4 N 1S 1.99892 44 2S 0.81157 45 3S 0.79819 46 4PX 0.54996 47 4PY 0.93105 48 4PZ 0.74865 49 5PX 0.46709 50 5PY 0.51506 51 5PZ 0.28502 52 6D 0 0.02129 53 6D+1 0.00953 54 6D-1 0.01511 55 6D+2 0.00882 56 6D-2 0.00785 57 5 N 1S 1.99892 58 2S 0.81157 59 3S 0.79819 60 4PX 0.54996 61 4PY 0.93105 62 4PZ 0.74865 63 5PX 0.46709 64 5PY 0.51506 65 5PZ 0.28502 66 6D 0 0.02129 67 6D+1 0.00953 68 6D-1 0.01511 69 6D+2 0.00882 70 6D-2 0.00785 71 6 N 1S 1.99892 72 2S 0.81157 73 3S 0.79819 74 4PX 0.54996 75 4PY 0.93105 76 4PZ 0.74865 77 5PX 0.46709 78 5PY 0.51506 79 5PZ 0.28502 80 6D 0 0.02129 81 6D+1 0.00953 82 6D-1 0.01511 83 6D+2 0.00882 84 6D-2 0.00785 85 7 H 1S 0.75790 86 2S 0.12568 87 3PX 0.00477 88 3PY 0.00256 89 3PZ 0.02474 90 8 H 1S 0.75790 91 2S 0.12568 92 3PX 0.00477 93 3PY 0.00256 94 3PZ 0.02474 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.469182 -0.023485 0.521560 0.521560 -0.082574 -0.082574 2 C -0.023485 4.469182 -0.082574 -0.082574 0.521560 0.521560 3 N 0.521560 -0.082574 6.461579 -0.048736 0.349263 -0.011188 4 N 0.521560 -0.082574 -0.048736 6.461579 -0.011188 0.349263 5 N -0.082574 0.521560 0.349263 -0.011188 6.461579 -0.048736 6 N -0.082574 0.521560 -0.011188 0.349263 -0.048736 6.461579 7 H 0.425109 -0.000602 -0.024827 -0.024827 0.003008 0.003008 8 H -0.000602 0.425109 0.003008 0.003008 -0.024827 -0.024827 7 8 1 C 0.425109 -0.000602 2 C -0.000602 0.425109 3 N -0.024827 0.003008 4 N -0.024827 0.003008 5 N 0.003008 -0.024827 6 N 0.003008 -0.024827 7 H 0.534764 0.000021 8 H 0.000021 0.534764 Mulliken charges: 1 1 C 0.251825 2 C 0.251825 3 N -0.168085 4 N -0.168085 5 N -0.168085 6 N -0.168085 7 H 0.084345 8 H 0.084345 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.336170 2 C 0.336170 3 N -0.168085 4 N -0.168085 5 N -0.168085 6 N -0.168085 Electronic spatial extent (au): = 371.5689 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= -33.0773 YY= -44.0438 ZZ= -27.9260 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9384 YY= -9.0281 ZZ= 7.0897 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= -30.2809 YYYY= -257.4886 ZZZZ= -180.6402 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -41.8895 XXZZ= -44.2537 YYZZ= -88.3808 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.128576748110D+02 E-N=-1.114834701630D+03 KE= 2.941834373279D+02 Symmetry AG KE= 8.995058700796D+01 Symmetry B1G KE= 3.040541852211D+00 Symmetry B2G KE= 2.589740750057D+00 Symmetry B3G KE= 5.292761442196D+01 Symmetry AU KE= 7.198426529176D-17 Symmetry B1U KE= 8.733934581213D+01 Symmetry B2U KE= 5.591891564446D+01 Symmetry B3U KE= 2.416691839096D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (B2U)--O -15.663225 22.126678 2 (AG)--O -15.663188 22.127684 3 (B3G)--O -15.662354 22.131742 4 (B1U)--O -15.662351 22.132098 5 (B1U)--O -11.343606 16.026064 6 (AG)--O -11.343571 16.026499 7 (AG)--O -1.443313 1.898515 8 (B2U)--O -1.338839 2.179792 9 (B1U)--O -1.192893 1.995512 10 (B3G)--O -1.026530 2.159583 11 (AG)--O -0.960094 1.805912 12 (B2U)--O -0.789794 1.848573 13 (AG)--O -0.750326 1.292410 14 (B1U)--O -0.698910 1.368272 15 (B3U)--O -0.645238 1.208346 16 (B2U)--O -0.562920 1.804414 17 (B1U)--O -0.531837 2.147726 18 (AG)--O -0.524718 1.824273 19 (B1G)--O -0.494740 1.520271 20 (B2G)--O -0.433141 1.294870 21 (B3G)--O -0.416195 2.172482 22 (AU)--V 0.035234 1.824348 23 (B3U)--V 0.085765 1.438911 24 (B1U)--V 0.204981 0.612724 25 (AG)--V 0.205132 0.641099 26 (B2G)--V 0.293657 1.911716 27 (B3G)--V 0.325884 1.660355 28 (AG)--V 0.353526 1.657892 29 (B2U)--V 0.433271 1.133510 30 (B1U)--V 0.482675 2.380637 31 (B1U)--V 0.513205 1.898162 32 (B3G)--V 0.606188 2.270439 33 (B3U)--V 0.646460 1.965619 34 (B2G)--V 0.684359 1.965246 35 (AG)--V 0.691377 2.149893 36 (B2U)--V 0.692705 2.661543 37 (AG)--V 0.724781 2.197325 38 (B1U)--V 0.832016 2.612587 39 (B2U)--V 0.872111 2.086775 40 (B3G)--V 0.898481 3.183945 41 (B1U)--V 0.913528 3.076833 42 (AG)--V 0.914008 2.398543 43 (AG)--V 0.963592 2.151961 44 (B1U)--V 0.973735 2.060135 45 (B1G)--V 0.977976 2.750579 46 (B3G)--V 1.026374 2.371511 47 (B3U)--V 1.035639 2.931376 48 (AU)--V 1.069042 2.935656 49 (AG)--V 1.093922 2.202717 50 (B1U)--V 1.096387 2.725228 51 (B2U)--V 1.138721 2.373524 52 (B3U)--V 1.160992 1.837025 53 (B2G)--V 1.176804 2.951337 54 (B1G)--V 1.279040 2.168425 55 (B2G)--V 1.292134 1.914458 56 (B3G)--V 1.350117 2.924321 57 (B1U)--V 1.382330 2.151257 58 (AU)--V 1.474876 2.325529 59 (B2U)--V 1.543690 2.990595 60 (AG)--V 1.576008 2.626899 61 (AG)--V 1.622255 2.496371 62 (B3G)--V 1.663829 2.847807 63 (B3U)--V 1.690468 2.558928 64 (B2U)--V 1.725189 2.623889 65 (B1G)--V 1.788330 2.804668 66 (B3G)--V 1.796877 2.955500 67 (B2U)--V 1.863549 3.473201 68 (AG)--V 1.894851 3.255747 69 (B1U)--V 1.898837 2.803451 70 (B2G)--V 1.979726 2.579025 71 (B3U)--V 1.983119 2.708508 72 (B1U)--V 2.024064 3.369052 73 (B1U)--V 2.182533 3.622306 74 (B2U)--V 2.316771 3.521103 75 (B3U)--V 2.364415 3.202882 76 (AG)--V 2.365524 3.690919 77 (B3G)--V 2.412894 3.997689 78 (B1G)--V 2.446662 3.361301 79 (AU)--V 2.519076 3.410121 80 (B2G)--V 2.552651 3.549031 81 (AG)--V 2.607741 4.357379 82 (B2U)--V 2.638352 4.264153 83 (B1U)--V 2.665355 4.269746 84 (B3G)--V 2.754438 3.911267 85 (AG)--V 2.769968 4.471897 86 (B2G)--V 2.813408 3.743570 87 (AU)--V 3.008577 3.963912 88 (B2U)--V 3.011147 4.522327 89 (AG)--V 3.080338 4.495459 90 (B1U)--V 3.108690 4.466776 91 (B1U)--V 3.201884 4.865156 92 (B3G)--V 3.221412 4.736350 93 (B3G)--V 3.431041 5.007556 94 (B1U)--V 3.765135 5.119809 Total kinetic energy from orbitals= 2.941834373279D+02 Leave Link 601 at Tue Nov 3 23:48:12 2020, MaxMem= 33554432 cpu: 15.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-3\SP\RCCSD(T)-FC\CC-pVDZ\C2H2N4\LOOS\03-Nov-2020\0 \\#p CCSD(T)/cc-pvdz pop=full unit=au\\tetrazine\\0,1\C,0,0.,0.,1.2605 433129\C,0,0.,0.,-1.2605433129\N,0,1.1942113731,0.,0.661330014\N,0,-1. 1942113731,0.,0.661330014\N,0,1.1942113731,0.,-0.661330014\N,0,-1.1942 113731,0.,-0.661330014\H,0,0.,0.,2.338174264\H,0,0.,0.,-2.338174264\\V ersion=ES64L-G09RevD.01\State=1-AG\HF=-294.6157431\MP2=-295.5116661\MP 3=-295.5152\MP4D=-295.5415556\MP4DQ=-295.5142254\MP4SDQ=-295.5239885\C CSD=-295.524844\CCSD(T)=-295.5679913\RMSD=2.273e-09\PG=D02H [C2"(H1C1. C1H1),SG(N4)]\\@ KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR Job cpu time: 0 days 1 hours 34 minutes 50.4 seconds. File lengths (MBytes): RWF= 118 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 3 23:48:13 2020.