Entering Gaussian System, Link 0=g09 Input=tetrazine_MP5.inp Output=tetrazine_MP5.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145463/Gau-20952.inp" -scrdir="/mnt/beegfs/tmpdir/1145463/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 20953. 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 5-Nov-2020 ****************************************** %nproc=8 Will use up to 8 processors via shared memory. %mem=120gb ------------------------------- #p MP5/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=2,16=1,25=1,30=1,116=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=5,10=1/1,4; 9/5=5/16,15; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Thu Nov 5 20:38:03 2020, MaxMem= 16106127360 cpu: 0.3 (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 Thu Nov 5 20:38:03 2020, MaxMem= 16106127360 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 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 Thu Nov 5 20:38:03 2020, MaxMem= 16106127360 cpu: 0.1 (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 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Thu Nov 5 20:38:03 2020, MaxMem= 16106127360 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 Thu Nov 5 20:38:03 2020, MaxMem= 16106127360 cpu: 1.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Nov 5 20:38:03 2020, MaxMem= 16106127360 cpu: 0.2 (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: Alpha Orbitals: 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) Beta Orbitals: 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. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Leave Link 401 at Thu Nov 5 20:38:03 2020, MaxMem= 16106127360 cpu: 1.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) UHF 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=11339634. IVT= 50706 IEndB= 50706 NGot= 16106127360 MDV= 16103452433 LenX= 16103452433 LenY= 16103441992 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= 6.37D-01 BMatP= 6.37D-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 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= 1.23D-02 BMatP= 6.37D-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 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= -294.615467440877 Delta-E= -0.002590957737 Rises=F Damp=F DIIS: error= 1.47D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -294.615467440877 IErMin= 3 ErrMin= 1.47D-03 ErrMax= 1.47D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.97D-04 BMatP= 1.23D-02 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 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= -294.615707191043 Delta-E= -0.000239750166 Rises=F Damp=F DIIS: error= 6.77D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -294.615707191043 IErMin= 4 ErrMin= 6.77D-04 ErrMax= 6.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-04 BMatP= 8.97D-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 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= -294.615739433274 Delta-E= -0.000032242230 Rises=F Damp=F DIIS: error= 1.50D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -294.615739433274 IErMin= 5 ErrMin= 1.50D-04 ErrMax= 1.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.41D-06 BMatP= 1.14D-04 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 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= -294.615742799296 Delta-E= -0.000003366023 Rises=F Damp=F DIIS: error= 3.73D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -294.615742799296 IErMin= 6 ErrMin= 3.73D-05 ErrMax= 3.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-07 BMatP= 9.41D-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 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= -294.615743025928 Delta-E= -0.000000226632 Rises=F Damp=F DIIS: error= 1.55D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -294.615743025928 IErMin= 7 ErrMin= 1.55D-05 ErrMax= 1.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.57D-08 BMatP= 4.16D-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 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= -294.615743072650 Delta-E= -0.000000046721 Rises=F Damp=F DIIS: error= 3.24D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -294.615743072650 IErMin= 8 ErrMin= 3.24D-06 ErrMax= 3.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-09 BMatP= 7.57D-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 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= -294.615743073675 Delta-E= -0.000000001026 Rises=F Damp=F DIIS: error= 4.41D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -294.615743073675 IErMin= 9 ErrMin= 4.41D-07 ErrMax= 4.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-11 BMatP= 1.58D-09 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 Gap= 0.451 Goal= None Shift= 0.000 RMSDP=7.51D-08 MaxDP=8.61D-07 DE=-1.03D-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= 8.60D-13 BMatP= 3.16D-11 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 Gap= 0.451 Goal= None Shift= 0.000 RMSDP=1.52D-08 MaxDP=1.21D-07 DE=-2.64D-11 OVMax= 3.20D-07 Cycle 11 Pass 1 IDiag 1: E= -294.615743073694 Delta-E= 0.000000000007 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= 1.38D-14 BMatP= 8.60D-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 Gap= 0.451 Goal= None Shift= 0.000 RMSDP=2.27D-09 MaxDP=2.30D-08 DE= 7.28D-12 OVMax= 4.31D-08 SCF Done: E(UHF) = -294.615743074 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0015 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 2.941834373279D+02 PE=-1.114834701625D+03 EE= 3.131778464127D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Thu Nov 5 20:38:04 2020, MaxMem= 16106127360 cpu: 5.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) 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 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 Thu Nov 5 20:38:04 2020, MaxMem= 16106127360 cpu: 0.6 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 16106127360 ITran=5 ISComp=1. Semi-Direct transformation. ModeAB= 4 MOrb= 88 LenV= 16105728554 LASXX= 7927671 LTotXX= 7927671 LenRXX= 23262727 LTotAB= 15335056 MaxLAS= 6375248 LenRXY= 0 NonZer= 31190398 LenScr= 47185920 LnRSAI= 12607232 LnScr1= 19464192 LExtra= 0 Total= 102520071 MaxDsk= -1 SrtSym= T ITran= 5 DoSDTr: NPSUse= 8 JobTyp=1 Pass 1: I= 1 to 88. (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. Begin second half transformation for I= 20. Begin second half transformation for I= 30. Begin second half transformation for I= 40. Begin second half transformation for I= 50. Begin second half transformation for I= 60. Begin second half transformation for I= 70. Begin second half transformation for I= 80. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 88 LenV= 16105728554 LASXX= 7927671 LTotXX= 7927671 LenRXX= 7927671 LTotAB= 0 MaxLAS= 6375248 LenRXY= 0 NonZer= 15855342 LenScr= 24248320 LnRSAI= 12607232 LnScr1= 19464192 LExtra= 0 Total= 64247415 MaxDsk= -1 SrtSym= T ITran= 5 DoSDTr: NPSUse= 8 JobTyp=2 Pass 1: I= 1 to 88. (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. Begin second half transformation for I= 20. Begin second half transformation for I= 30. Begin second half transformation for I= 40. Begin second half transformation for I= 50. Begin second half transformation for I= 60. Begin second half transformation for I= 70. Begin second half transformation for I= 80. 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 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.29461574307D+03 E(PMP2)= -0.29551166606D+03 Leave Link 804 at Thu Nov 5 20:38:09 2020, MaxMem= 16106127360 cpu: 31.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l916.exe) CIDS: MDV= 16106127360. Frozen-core window: NFC= 6 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=F. Using DO4UQ or CC4UQ for 2nd and later iterations. MP4(SDTQ) ========= E(PMP3)= -0.29551520003D+03 MP4(D)= -0.26355576D-01 MP4(S)= -0.97631282D-02 MP4(R+Q)= 0.27330193D-01 Time for triples= 355.99 seconds. MP4(T)= -0.50324862D-01 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 E4(SDTQ)= -0.59113373D-01 UMP4(SDTQ)= -0.29557431340D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: E(VAR1)= -0.29529781884D+03 E(CISD,4)= -0.29526578329D+03 Largest amplitude= 8.25D-02 S**2, projected HF & approx projected MPn energies after annihilation of unwanted spin states (see manual for definitions): spins (S**2,0) (S**2,1) PUHF PMP2 PMP3 PMP4 annihilated s+1 0.00000 0.00000 -294.615743 -295.511666 -295.515200 -295.574313 s+1,s+2 0.00000 0.00000 -294.615743 -295.511666 -295.515200 -295.574313 s+1 to s+3 0.00000 0.00000 -294.615743 -295.511666 -295.515200 -295.574313 s+1 to s+4 0.00000 0.00000 -294.615743 -295.511666 -295.515200 -295.574313 s+1 to s+5 0.00000 0.00000 -294.615743 s+1 to s+6 0.00000 0.00000 -294.615743 Leave Link 916 at Thu Nov 5 20:39:08 2020, MaxMem= 16106127360 cpu: 467.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l915.exe) UMP5: MDV=**********. Frozen-core window: NFC= 6 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 MP5 === Saving the triples amplitudes on disk, using 660906960 words of disk space. Time for triples= 2116.80 seconds. Disk space used for TT scratch files : 1312932375 words E5TTaaa = 0.32030945D-04 E5TTaab = -0.14452382D-02 E5TTabb = -0.14452382D-02 E5TTbbb = 0.32030945D-04 E5TT = -0.28264146D-02 E5TQ2 = 0.13378446D-01 EQQ2 = -0.87466060D-02 EMP5QQ(I) = 0.17918963576D-02 Time for triples= 3982.55 seconds. EMP5DT = 0.85215156989D-02 EMP5(ST+TQ(I)) = 0.44399101101D-02 EMP5DQ = 0.20588605584D-02 EMP5DD = -0.44263044811D-02 EMP5SS = -0.20413091982D-02 EMP5SD = 0.21509517229D-02 DEMP5 = 0.14300945755D-01 MP5 = -0.29556001246D+03 Pade Approximates from MP energies [1,0] = -0.29551521403D+03 [1,1] = -0.29551144136D+03 [2,1] = -0.29556554030D+03 Leave Link 915 at Thu Nov 5 22:16:07 2020, MaxMem= 16106127360 cpu: 43633.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: 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) Beta Orbitals: 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 Beta occ. eigenvalues -- -15.66322 -15.66319 -15.66235 -15.66235 -11.34361 Beta occ. eigenvalues -- -11.34357 -1.44331 -1.33884 -1.19289 -1.02653 Beta occ. eigenvalues -- -0.96009 -0.78979 -0.75033 -0.69891 -0.64524 Beta occ. eigenvalues -- -0.56292 -0.53184 -0.52472 -0.49474 -0.43314 Beta occ. eigenvalues -- -0.41619 Beta virt. eigenvalues -- 0.03523 0.08577 0.20498 0.20513 0.29366 Beta virt. eigenvalues -- 0.32588 0.35353 0.43327 0.48268 0.51321 Beta virt. eigenvalues -- 0.60619 0.64646 0.68436 0.69138 0.69270 Beta virt. eigenvalues -- 0.72478 0.83202 0.87211 0.89848 0.91353 Beta virt. eigenvalues -- 0.91401 0.96359 0.97374 0.97798 1.02637 Beta virt. eigenvalues -- 1.03564 1.06904 1.09392 1.09639 1.13872 Beta virt. eigenvalues -- 1.16099 1.17680 1.27904 1.29213 1.35012 Beta virt. eigenvalues -- 1.38233 1.47488 1.54369 1.57601 1.62225 Beta virt. eigenvalues -- 1.66383 1.69047 1.72519 1.78833 1.79688 Beta virt. eigenvalues -- 1.86355 1.89485 1.89884 1.97973 1.98312 Beta virt. eigenvalues -- 2.02406 2.18253 2.31677 2.36442 2.36552 Beta virt. eigenvalues -- 2.41289 2.44666 2.51908 2.55265 2.60774 Beta virt. eigenvalues -- 2.63835 2.66536 2.75444 2.76997 2.81341 Beta virt. eigenvalues -- 3.00858 3.01115 3.08034 3.10869 3.20188 Beta virt. eigenvalues -- 3.22141 3.43104 3.76514 Alpha 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 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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: Total Alpha Beta Spin 1 1 C 1S 1.99847 0.99924 0.99924 0.00000 2 2S 0.69896 0.34948 0.34948 0.00000 3 3S 0.31939 0.15970 0.15970 0.00000 4 4PX 0.51841 0.25920 0.25920 0.00000 5 4PY 0.71086 0.35543 0.35543 0.00000 6 4PZ 0.74891 0.37445 0.37445 0.00000 7 5PX 0.37975 0.18988 0.18988 0.00000 8 5PY 0.06432 0.03216 0.03216 0.00000 9 5PZ 0.17843 0.08921 0.08921 0.00000 10 6D 0 0.03638 0.01819 0.01819 0.00000 11 6D+1 0.00895 0.00447 0.00447 0.00000 12 6D-1 0.04106 0.02053 0.02053 0.00000 13 6D+2 0.02501 0.01251 0.01251 0.00000 14 6D-2 0.01928 0.00964 0.00964 0.00000 15 2 C 1S 1.99847 0.99924 0.99924 0.00000 16 2S 0.69896 0.34948 0.34948 0.00000 17 3S 0.31939 0.15970 0.15970 0.00000 18 4PX 0.51841 0.25920 0.25920 0.00000 19 4PY 0.71086 0.35543 0.35543 0.00000 20 4PZ 0.74891 0.37445 0.37445 0.00000 21 5PX 0.37975 0.18988 0.18988 0.00000 22 5PY 0.06432 0.03216 0.03216 0.00000 23 5PZ 0.17843 0.08921 0.08921 0.00000 24 6D 0 0.03638 0.01819 0.01819 0.00000 25 6D+1 0.00895 0.00447 0.00447 0.00000 26 6D-1 0.04106 0.02053 0.02053 0.00000 27 6D+2 0.02501 0.01251 0.01251 0.00000 28 6D-2 0.01928 0.00964 0.00964 0.00000 29 3 N 1S 1.99892 0.99946 0.99946 0.00000 30 2S 0.81157 0.40579 0.40579 0.00000 31 3S 0.79819 0.39909 0.39909 0.00000 32 4PX 0.54996 0.27498 0.27498 0.00000 33 4PY 0.93105 0.46552 0.46552 0.00000 34 4PZ 0.74865 0.37432 0.37432 0.00000 35 5PX 0.46709 0.23354 0.23354 0.00000 36 5PY 0.51506 0.25753 0.25753 0.00000 37 5PZ 0.28502 0.14251 0.14251 0.00000 38 6D 0 0.02129 0.01064 0.01064 0.00000 39 6D+1 0.00953 0.00476 0.00476 0.00000 40 6D-1 0.01511 0.00755 0.00755 0.00000 41 6D+2 0.00882 0.00441 0.00441 0.00000 42 6D-2 0.00785 0.00393 0.00393 0.00000 43 4 N 1S 1.99892 0.99946 0.99946 0.00000 44 2S 0.81157 0.40579 0.40579 0.00000 45 3S 0.79819 0.39909 0.39909 0.00000 46 4PX 0.54996 0.27498 0.27498 0.00000 47 4PY 0.93105 0.46552 0.46552 0.00000 48 4PZ 0.74865 0.37432 0.37432 0.00000 49 5PX 0.46709 0.23354 0.23354 0.00000 50 5PY 0.51506 0.25753 0.25753 0.00000 51 5PZ 0.28502 0.14251 0.14251 0.00000 52 6D 0 0.02129 0.01064 0.01064 0.00000 53 6D+1 0.00953 0.00476 0.00476 0.00000 54 6D-1 0.01511 0.00755 0.00755 0.00000 55 6D+2 0.00882 0.00441 0.00441 0.00000 56 6D-2 0.00785 0.00393 0.00393 0.00000 57 5 N 1S 1.99892 0.99946 0.99946 0.00000 58 2S 0.81157 0.40579 0.40579 0.00000 59 3S 0.79819 0.39909 0.39909 0.00000 60 4PX 0.54996 0.27498 0.27498 0.00000 61 4PY 0.93105 0.46552 0.46552 0.00000 62 4PZ 0.74865 0.37432 0.37432 0.00000 63 5PX 0.46709 0.23354 0.23354 0.00000 64 5PY 0.51506 0.25753 0.25753 0.00000 65 5PZ 0.28502 0.14251 0.14251 0.00000 66 6D 0 0.02129 0.01064 0.01064 0.00000 67 6D+1 0.00953 0.00476 0.00476 0.00000 68 6D-1 0.01511 0.00755 0.00755 0.00000 69 6D+2 0.00882 0.00441 0.00441 0.00000 70 6D-2 0.00785 0.00393 0.00393 0.00000 71 6 N 1S 1.99892 0.99946 0.99946 0.00000 72 2S 0.81157 0.40579 0.40579 0.00000 73 3S 0.79819 0.39909 0.39909 0.00000 74 4PX 0.54996 0.27498 0.27498 0.00000 75 4PY 0.93105 0.46552 0.46552 0.00000 76 4PZ 0.74865 0.37432 0.37432 0.00000 77 5PX 0.46709 0.23354 0.23354 0.00000 78 5PY 0.51506 0.25753 0.25753 0.00000 79 5PZ 0.28502 0.14251 0.14251 0.00000 80 6D 0 0.02129 0.01064 0.01064 0.00000 81 6D+1 0.00953 0.00476 0.00476 0.00000 82 6D-1 0.01511 0.00755 0.00755 0.00000 83 6D+2 0.00882 0.00441 0.00441 0.00000 84 6D-2 0.00785 0.00393 0.00393 0.00000 85 7 H 1S 0.75790 0.37895 0.37895 0.00000 86 2S 0.12568 0.06284 0.06284 0.00000 87 3PX 0.00477 0.00238 0.00238 0.00000 88 3PY 0.00256 0.00128 0.00128 0.00000 89 3PZ 0.02474 0.01237 0.01237 0.00000 90 8 H 1S 0.75790 0.37895 0.37895 0.00000 91 2S 0.12568 0.06284 0.06284 0.00000 92 3PX 0.00477 0.00238 0.00238 0.00000 93 3PY 0.00256 0.00128 0.00128 0.00000 94 3PZ 0.02474 0.01237 0.01237 0.00000 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 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 N 0.000000 0.000000 4 N 0.000000 0.000000 5 N 0.000000 0.000000 6 N 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 C 0.251825 0.000000 2 C 0.251825 0.000000 3 N -0.168085 0.000000 4 N -0.168085 0.000000 5 N -0.168085 0.000000 6 N -0.168085 0.000000 7 H 0.084345 0.000000 8 H 0.084345 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.336170 0.000000 2 C 0.336170 0.000000 3 N -0.168085 0.000000 4 N -0.168085 0.000000 5 N -0.168085 0.000000 6 N -0.168085 0.000000 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= 2.129422857642D-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 Orbital energies and kinetic energies (beta): 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 Thu Nov 5 22:16:08 2020, MaxMem= 16106127360 cpu: 1.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-2\SP\UMP5-FC\CC-pVDZ\C2H2N4\LOOS\05-Nov-2020\0\\#p MP5/cc-pvdz pop=full unit=au\\tetrazine\\0,1\C,0,0.,0.,1.2605433129\C ,0,0.,0.,-1.2605433129\N,0,1.1942113731,0.,0.661330014\N,0,-1.19421137 31,0.,0.661330014\N,0,1.1942113731,0.,-0.661330014\N,0,-1.1942113731,0 .,-0.661330014\H,0,0.,0.,2.338174264\H,0,0.,0.,-2.338174264\\Version=E S64L-G09RevD.01\State=1-AG\HF=-294.6157431\MP2=-295.5116661\MP3=-295.5 152\MP4D=-295.5415556\MP4DQ=-295.5142254\MP4SDTQ=-295.5743134\MP5=-295 .5600125\PUHF=-294.6157431\PMP2-0=-295.5116661\PMP3-0=-295.5152\S2=0.\ S2-1=0.\S2A=0.\RMSD=2.273e-09\PG=D02H [C2"(H1C1.C1H1),SG(N4)]\\@ HE WHO LAUGHS LAST PROBABLY DIDN'T GET THE JOKE. Job cpu time: 0 days 12 hours 15 minutes 45.7 seconds. File lengths (MBytes): RWF= 50147 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 5 22:16:08 2020.