Entering Gaussian System, Link 0=g09 Input=imidazole_MP5.inp Output=imidazole_MP5.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145057/Gau-6141.inp" -scrdir="/mnt/beegfs/tmpdir/1145057/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 6142. 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 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 Tue Nov 3 16:53:09 2020, MaxMem= 0 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) --------- imidazole --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.41663 2.06006 0. C -1.52618 -1.62343 0. C 1.0416 -1.93007 0. N -1.90346 0.94915 0. N 2.24215 0.38083 0. H 0.65502 4.07748 0. H -3.57501 1.84103 0. H -3.06364 -2.94559 0. H 2.08674 -3.67001 0. NAtoms= 9 NQM= 9 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 IAtWgt= 12 12 12 14 14 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 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 NQMom= 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 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 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 16:53:10 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 0.220470 1.090138 0.000000 2 6 0 -0.807622 -0.859083 0.000000 3 6 0 0.551193 -1.021351 0.000000 4 7 0 -1.007266 0.502268 0.000000 5 7 0 1.186497 0.201529 0.000000 6 1 0 0.346620 2.157711 0.000000 7 1 0 -1.891811 0.974232 0.000000 8 1 0 -1.621208 -1.558740 0.000000 9 1 0 1.104255 -1.942086 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.203732 0.000000 3 C 2.137233 1.368470 0.000000 4 N 1.361223 1.375913 2.179499 0.000000 5 N 1.312568 2.258629 1.378059 2.214281 0.000000 6 H 1.075000 3.230065 3.185638 2.138574 2.128859 7 H 2.115459 2.129909 3.154461 1.002581 3.173807 8 H 3.226195 1.073053 2.237882 2.150507 3.313873 9 H 3.158395 2.197309 1.074072 3.230076 2.145192 6 7 8 9 6 H 0.000000 7 H 2.532034 0.000000 8 H 4.205277 2.547386 0.000000 9 H 4.169214 4.181067 2.752290 0.000000 Stoichiometry C3H4N2 Framework group CS[SG(C3H4N2)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.086923 0.283061 0.000000 2 6 0 1.116753 0.298788 0.000000 3 6 0 0.635493 -0.982265 0.000000 4 7 0 0.000000 1.102528 0.000000 5 7 0 -0.742565 -0.983530 0.000000 6 1 0 -2.092785 0.662358 0.000000 7 1 0 -0.011951 2.105038 0.000000 8 1 0 2.112331 0.699122 0.000000 9 1 0 1.198418 -1.897003 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7875429 9.4318045 4.8031907 Leave Link 202 at Tue Nov 3 16:53:11 2020, MaxMem= 33554432 cpu: 0.6 (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: 10 primitive shells out of 130 were deleted. There are 71 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 66 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 90 basis functions, 193 primitive gaussians, 95 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 163.5043497211 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= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Tue Nov 3 16:53:12 2020, MaxMem= 33554432 cpu: 0.3 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 2.40D-03 NBF= 66 24 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 66 24 Leave Link 302 at Tue Nov 3 16:53:18 2020, MaxMem= 33554432 cpu: 5.5 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 3 16:53:20 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= -225.068833831062 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Leave Link 401 at Tue Nov 3 16:53:31 2020, MaxMem= 33554432 cpu: 10.7 (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=13284009. IVT= 47151 IEndB= 47151 NGot= 33554432 MDV= 24679650 LenX= 24679650 LenY= 24670184 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -224.670393360623 DIIS: error= 4.05D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -224.670393360623 IErMin= 1 ErrMin= 4.05D-02 ErrMax= 4.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-01 BMatP= 7.97D-01 IDIUse=3 WtCom= 5.95D-01 WtEn= 4.05D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.417 Goal= None Shift= 0.000 Gap= 0.417 Goal= None Shift= 0.000 GapD= 0.417 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=6.08D-03 MaxDP=9.41D-02 OVMax= 1.32D-01 Cycle 2 Pass 1 IDiag 1: E= -224.807674226834 Delta-E= -0.137280866211 Rises=F Damp=F DIIS: error= 1.48D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -224.807674226834 IErMin= 2 ErrMin= 1.48D-02 ErrMax= 1.48D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-01 BMatP= 7.97D-01 IDIUse=3 WtCom= 8.52D-01 WtEn= 1.48D-01 Coeff-Com: 0.212D+00 0.788D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.181D+00 0.819D+00 Gap= 0.507 Goal= None Shift= 0.000 Gap= 0.507 Goal= None Shift= 0.000 RMSDP=2.04D-03 MaxDP=2.95D-02 DE=-1.37D-01 OVMax= 5.17D-02 Cycle 3 Pass 1 IDiag 1: E= -224.832147794675 Delta-E= -0.024473567841 Rises=F Damp=F DIIS: error= 6.41D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -224.832147794675 IErMin= 3 ErrMin= 6.41D-03 ErrMax= 6.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-02 BMatP= 1.16D-01 IDIUse=3 WtCom= 9.36D-01 WtEn= 6.41D-02 Coeff-Com: -0.146D-01 0.214D+00 0.801D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.137D-01 0.200D+00 0.814D+00 Gap= 0.489 Goal= None Shift= 0.000 Gap= 0.489 Goal= None Shift= 0.000 RMSDP=5.48D-04 MaxDP=1.34D-02 DE=-2.45D-02 OVMax= 2.48D-02 Cycle 4 Pass 1 IDiag 1: E= -224.835049819776 Delta-E= -0.002902025101 Rises=F Damp=F DIIS: error= 1.15D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -224.835049819776 IErMin= 4 ErrMin= 1.15D-03 ErrMax= 1.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-03 BMatP= 1.26D-02 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.15D-02 Coeff-Com: -0.127D-01 0.320D-01 0.269D+00 0.712D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.125D-01 0.316D-01 0.265D+00 0.716D+00 Gap= 0.488 Goal= None Shift= 0.000 Gap= 0.488 Goal= None Shift= 0.000 RMSDP=1.61D-04 MaxDP=2.31D-03 DE=-2.90D-03 OVMax= 4.99D-03 Cycle 5 Pass 1 IDiag 1: E= -224.835310807345 Delta-E= -0.000260987569 Rises=F Damp=F DIIS: error= 6.83D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -224.835310807345 IErMin= 5 ErrMin= 6.83D-04 ErrMax= 6.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-05 BMatP= 1.04D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.83D-03 Coeff-Com: 0.855D-03-0.193D-01-0.672D-01 0.162D-01 0.107D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.849D-03-0.192D-01-0.667D-01 0.161D-01 0.107D+01 Gap= 0.489 Goal= None Shift= 0.000 Gap= 0.489 Goal= None Shift= 0.000 RMSDP=7.47D-05 MaxDP=1.71D-03 DE=-2.61D-04 OVMax= 3.55D-03 Cycle 6 Pass 1 IDiag 1: E= -224.835347589861 Delta-E= -0.000036782515 Rises=F Damp=F DIIS: error= 2.35D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -224.835347589861 IErMin= 6 ErrMin= 2.35D-04 ErrMax= 2.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.37D-06 BMatP= 5.08D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.35D-03 Coeff-Com: 0.106D-02-0.266D-02-0.203D-01-0.865D-01-0.548D-01 0.116D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.106D-02-0.266D-02-0.202D-01-0.863D-01-0.547D-01 0.116D+01 Gap= 0.489 Goal= None Shift= 0.000 Gap= 0.489 Goal= None Shift= 0.000 RMSDP=3.74D-05 MaxDP=6.22D-04 DE=-3.68D-05 OVMax= 1.67D-03 Cycle 7 Pass 1 IDiag 1: E= -224.835355240941 Delta-E= -0.000007651080 Rises=F Damp=F DIIS: error= 8.02D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -224.835355240941 IErMin= 7 ErrMin= 8.02D-05 ErrMax= 8.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-06 BMatP= 9.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-04 0.254D-02 0.840D-02-0.136D-01-0.137D+00 0.875D-01 Coeff-Com: 0.105D+01 Coeff: 0.143D-04 0.254D-02 0.840D-02-0.136D-01-0.137D+00 0.875D-01 Coeff: 0.105D+01 Gap= 0.489 Goal= None Shift= 0.000 Gap= 0.489 Goal= None Shift= 0.000 RMSDP=1.50D-05 MaxDP=3.88D-04 DE=-7.65D-06 OVMax= 7.04D-04 Cycle 8 Pass 1 IDiag 1: E= -224.835356505055 Delta-E= -0.000001264114 Rises=F Damp=F DIIS: error= 3.93D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -224.835356505055 IErMin= 8 ErrMin= 3.93D-05 ErrMax= 3.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-07 BMatP= 1.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-03 0.591D-03 0.376D-02 0.165D-01 0.166D-01-0.272D+00 Coeff-Com: 0.431D-01 0.119D+01 Coeff: -0.197D-03 0.591D-03 0.376D-02 0.165D-01 0.166D-01-0.272D+00 Coeff: 0.431D-01 0.119D+01 Gap= 0.489 Goal= None Shift= 0.000 Gap= 0.489 Goal= None Shift= 0.000 RMSDP=7.54D-06 MaxDP=1.58D-04 DE=-1.26D-06 OVMax= 3.51D-04 Cycle 9 Pass 1 IDiag 1: E= -224.835356708909 Delta-E= -0.000000203854 Rises=F Damp=F DIIS: error= 4.28D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -224.835356708909 IErMin= 9 ErrMin= 4.28D-06 ErrMax= 4.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.08D-09 BMatP= 2.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-04-0.128D-03-0.746D-03 0.173D-03 0.411D-02 0.107D-01 Coeff-Com: -0.288D-01-0.101D+00 0.112D+01 Coeff: 0.110D-04-0.128D-03-0.746D-03 0.173D-03 0.411D-02 0.107D-01 Coeff: -0.288D-01-0.101D+00 0.112D+01 Gap= 0.489 Goal= None Shift= 0.000 Gap= 0.489 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=1.59D-05 DE=-2.04D-07 OVMax= 3.87D-05 Cycle 10 Pass 1 IDiag 1: E= -224.835356713562 Delta-E= -0.000000004653 Rises=F Damp=F DIIS: error= 1.96D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -224.835356713562 IErMin=10 ErrMin= 1.96D-06 ErrMax= 1.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-09 BMatP= 8.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.307D-04-0.115D-03-0.763D-03-0.199D-02-0.126D-02 0.408D-01 Coeff-Com: -0.878D-02-0.198D+00 0.239D+00 0.930D+00 Coeff: 0.307D-04-0.115D-03-0.763D-03-0.199D-02-0.126D-02 0.408D-01 Coeff: -0.878D-02-0.198D+00 0.239D+00 0.930D+00 Gap= 0.489 Goal= None Shift= 0.000 Gap= 0.489 Goal= None Shift= 0.000 RMSDP=3.73D-07 MaxDP=6.98D-06 DE=-4.65D-09 OVMax= 1.22D-05 Cycle 11 Pass 1 IDiag 1: E= -224.835356714337 Delta-E= -0.000000000774 Rises=F Damp=F DIIS: error= 4.80D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -224.835356714337 IErMin=11 ErrMin= 4.80D-07 ErrMax= 4.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-10 BMatP= 1.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.754D-05 0.387D-04 0.214D-03 0.572D-03-0.458D-03-0.105D-01 Coeff-Com: 0.615D-02 0.529D-01-0.182D+00-0.171D+00 0.130D+01 Coeff: -0.754D-05 0.387D-04 0.214D-03 0.572D-03-0.458D-03-0.105D-01 Coeff: 0.615D-02 0.529D-01-0.182D+00-0.171D+00 0.130D+01 Gap= 0.489 Goal= None Shift= 0.000 Gap= 0.489 Goal= None Shift= 0.000 RMSDP=1.59D-07 MaxDP=2.54D-06 DE=-7.74D-10 OVMax= 5.29D-06 Cycle 12 Pass 1 IDiag 1: E= -224.835356714426 Delta-E= -0.000000000090 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -224.835356714426 IErMin=12 ErrMin= 1.18D-07 ErrMax= 1.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.89D-12 BMatP= 1.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-05 0.831D-05 0.463D-04 0.166D-03 0.817D-04-0.269D-02 Coeff-Com: 0.648D-03 0.129D-01-0.121D-01-0.553D-01-0.442D-01 0.110D+01 Coeff: -0.204D-05 0.831D-05 0.463D-04 0.166D-03 0.817D-04-0.269D-02 Coeff: 0.648D-03 0.129D-01-0.121D-01-0.553D-01-0.442D-01 0.110D+01 Gap= 0.489 Goal= None Shift= 0.000 Gap= 0.489 Goal= None Shift= 0.000 RMSDP=3.12D-08 MaxDP=6.85D-07 DE=-8.96D-11 OVMax= 1.18D-06 Cycle 13 Pass 1 IDiag 1: E= -224.835356714432 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 5.94D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -224.835356714432 IErMin=13 ErrMin= 5.94D-08 ErrMax= 5.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-12 BMatP= 7.89D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.537D-06-0.287D-05-0.180D-04-0.369D-04 0.408D-04 0.804D-03 Coeff-Com: -0.512D-03-0.436D-02 0.196D-01 0.888D-02-0.156D+00 0.234D+00 Coeff-Com: 0.897D+00 Coeff: 0.537D-06-0.287D-05-0.180D-04-0.369D-04 0.408D-04 0.804D-03 Coeff: -0.512D-03-0.436D-02 0.196D-01 0.888D-02-0.156D+00 0.234D+00 Coeff: 0.897D+00 Gap= 0.489 Goal= None Shift= 0.000 Gap= 0.489 Goal= None Shift= 0.000 RMSDP=8.71D-09 MaxDP=1.79D-07 DE=-5.68D-12 OVMax= 2.73D-07 SCF Done: E(UHF) = -224.835356714 A.U. after 13 cycles NFock= 13 Conv=0.87D-08 -V/T= 2.0011 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 2.245875172105D+02 PE=-8.525711950054D+02 EE= 2.396439713594D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Nov 3 16:56:16 2020, MaxMem= 33554432 cpu: 164.4 (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 1.02D-04 Largest core mixing into a valence orbital is 5.64D-05 Largest valence mixing into a core orbital is 1.02D-04 Largest core mixing into a valence orbital is 5.64D-05 Range of M.O.s used for correlation: 6 90 NBasis= 90 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 85 NOA= 13 NOB= 13 NVA= 72 NVB= 72 Leave Link 801 at Tue Nov 3 16:56:21 2020, MaxMem= 33554432 cpu: 5.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=5 ISComp=1. Semi-Direct transformation. ModeAB= 2 MOrb= 85 LenV= 33174252 LASXX= 6811815 LTotXX= 6811815 LenRXX= 6811815 LTotAB= 13359025 MaxLAS= 16666800 LenRXY= 16666800 NonZer= 17087125 LenScr= 26214400 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 49693015 MaxDsk= -1 SrtSym= F ITran= 5 DoSDTr: NPSUse= 8 JobTyp=1 Pass 1: I= 1 to 85. 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. 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= 2 MOrb= 85 LenV= 33174252 LASXX= 6811815 LTotXX= 6811815 LenRXX= 16666800 LTotAB= 0 MaxLAS= 16666800 LenRXY= 0 NonZer= 17087125 LenScr= 26214400 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 42881200 MaxDsk= -1 SrtSym= F ITran= 5 DoSDTr: NPSUse= 8 JobTyp=2 Pass 1: I= 1 to 85. 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 = 0.3450153477D-01 E2= -0.9686119667D-01 alpha-beta T2 = 0.1812261775D+00 E2= -0.5267075264D+00 beta-beta T2 = 0.3450153477D-01 E2= -0.9686119667D-01 ANorm= 0.1118136506D+01 E2 = -0.7204299198D+00 EUMP2 = -0.22555578663421D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.22483535671D+03 E(PMP2)= -0.22555578663D+03 Leave Link 804 at Tue Nov 3 17:41:46 2020, MaxMem= 33554432 cpu: 2723.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l916.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 5 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)= -0.22557318526D+03 MP4(D)= -0.18110769D-01 MP4(S)= -0.63343776D-02 MP4(R+Q)= 0.17974366D-01 Time for triples= 331.56 seconds. MP4(T)= -0.32924364D-01 E3= -0.17398627D-01 EUMP3= -0.22557318526D+03 E4(DQ)= -0.13640331D-03 UMP4(DQ)= -0.22557332167D+03 E4(SDQ)= -0.64707809D-02 UMP4(SDQ)= -0.22557965604D+03 E4(SDTQ)= -0.39395145D-01 UMP4(SDTQ)= -0.22561258041D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: E(VAR1)= -0.22542551132D+03 E(CISD,4)= -0.22541735777D+03 Largest amplitude= 6.38D-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 -224.835357 -225.555787 -225.573185 -225.612580 s+1,s+2 0.00000 0.00000 -224.835357 -225.555787 -225.573185 -225.612580 s+1 to s+3 0.00000 0.00000 -224.835357 -225.555787 -225.573185 -225.612580 s+1 to s+4 0.00000 0.00000 -224.835357 -225.555787 -225.573185 -225.612580 s+1 to s+5 0.00000 0.00000 -224.835357 s+1 to s+6 0.00000 0.00000 -224.835357 Leave Link 916 at Tue Nov 3 17:50:14 2020, MaxMem= 33554432 cpu: 507.9 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l915.exe) UMP5: MDV= 33554432. Frozen-core window: NFC= 5 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 MP5 === Saving the triples amplitudes on disk, using 407330976 words of disk space. Time for triples= 1664.23 seconds. Disk space used for TT scratch files : 820025856 words E5TTaaa = 0.39177769D-05 E5TTaab = -0.11155044D-02 E5TTabb = -0.11155044D-02 E5TTbbb = 0.39177769D-05 E5TT = -0.22231732D-02 E5TQ2 = 0.79022921D-02 EQQ2 = -0.51561238D-02 EMP5QQ(I) = 0.16553600507D-02 Time for triples= 2089.75 seconds. EMP5DT = 0.29805386124D-02 EMP5(ST+TQ(I)) = 0.28077434504D-02 EMP5DQ = 0.25557377331D-02 EMP5DD = -0.37850888079D-02 EMP5SS = -0.14187957332D-02 EMP5SD = 0.11295436120D-02 DEMP5 = 0.64480339803D-02 MP5 = -0.22560613237D+03 Pade Approximates from MP energies [1,0] = -0.22557361584D+03 [1,1] = -0.22554202481D+03 [2,1] = -0.22560894231D+03 Leave Link 915 at Tue Nov 3 22:14:43 2020, MaxMem= 33554432 cpu: 15867.6 (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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') Beta Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -15.62181 -15.54138 -11.29569 -11.26160 -11.24169 Alpha occ. eigenvalues -- -1.33880 -1.16314 -1.00506 -0.82524 -0.79607 Alpha occ. eigenvalues -- -0.75531 -0.60445 -0.59846 -0.59358 -0.56519 Alpha occ. eigenvalues -- -0.43065 -0.39305 -0.31668 Alpha virt. eigenvalues -- 0.17237 0.18376 0.22242 0.22876 0.23669 Alpha virt. eigenvalues -- 0.24560 0.37392 0.39358 0.44767 0.46263 Alpha virt. eigenvalues -- 0.59487 0.62450 0.67719 0.68158 0.71618 Alpha virt. eigenvalues -- 0.72735 0.76762 0.79251 0.81824 0.83234 Alpha virt. eigenvalues -- 0.90907 0.93490 0.95612 1.00441 1.04337 Alpha virt. eigenvalues -- 1.07812 1.09908 1.10583 1.14701 1.16796 Alpha virt. eigenvalues -- 1.19075 1.29089 1.32112 1.32551 1.36160 Alpha virt. eigenvalues -- 1.41259 1.45507 1.47557 1.56120 1.68640 Alpha virt. eigenvalues -- 1.74395 1.78220 1.80594 1.82250 1.87114 Alpha virt. eigenvalues -- 1.91045 1.95436 1.95966 2.05780 2.07629 Alpha virt. eigenvalues -- 2.10144 2.14156 2.17486 2.21205 2.25850 Alpha virt. eigenvalues -- 2.40853 2.41547 2.47534 2.58093 2.60880 Alpha virt. eigenvalues -- 2.65712 2.75031 2.77541 2.78240 2.86126 Alpha virt. eigenvalues -- 2.92677 3.03505 3.05682 3.13328 3.20775 Alpha virt. eigenvalues -- 3.52899 3.79953 Beta occ. eigenvalues -- -15.62181 -15.54138 -11.29569 -11.26160 -11.24169 Beta occ. eigenvalues -- -1.33880 -1.16314 -1.00506 -0.82524 -0.79607 Beta occ. eigenvalues -- -0.75531 -0.60445 -0.59846 -0.59358 -0.56519 Beta occ. eigenvalues -- -0.43065 -0.39305 -0.31668 Beta virt. eigenvalues -- 0.17237 0.18376 0.22242 0.22876 0.23669 Beta virt. eigenvalues -- 0.24560 0.37392 0.39358 0.44767 0.46263 Beta virt. eigenvalues -- 0.59487 0.62450 0.67719 0.68158 0.71618 Beta virt. eigenvalues -- 0.72735 0.76762 0.79251 0.81824 0.83234 Beta virt. eigenvalues -- 0.90907 0.93490 0.95612 1.00441 1.04337 Beta virt. eigenvalues -- 1.07812 1.09908 1.10583 1.14701 1.16796 Beta virt. eigenvalues -- 1.19075 1.29089 1.32112 1.32551 1.36160 Beta virt. eigenvalues -- 1.41259 1.45507 1.47557 1.56120 1.68640 Beta virt. eigenvalues -- 1.74395 1.78220 1.80594 1.82250 1.87114 Beta virt. eigenvalues -- 1.91045 1.95436 1.95966 2.05780 2.07629 Beta virt. eigenvalues -- 2.10144 2.14156 2.17486 2.21205 2.25850 Beta virt. eigenvalues -- 2.40853 2.41547 2.47534 2.58093 2.60880 Beta virt. eigenvalues -- 2.65712 2.75031 2.77541 2.78240 2.86126 Beta virt. eigenvalues -- 2.92677 3.03505 3.05682 3.13328 3.20775 Beta virt. eigenvalues -- 3.52899 3.79953 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -15.62181 -15.54138 -11.29569 -11.26160 -11.24169 1 1 C 1S 0.00007 0.00012 0.99722 0.00053 0.00018 2 2S 0.00011 0.00013 0.01773 0.00011 0.00007 3 3S 0.00270 0.00277 -0.00188 0.00253 0.00230 4 4PX 0.00010 0.00001 0.00066 0.00015 0.00015 5 4PY 0.00012 0.00006 0.00047 0.00002 -0.00005 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00185 0.00146 0.00209 0.00248 0.00242 8 5PY 0.00008 -0.00119 -0.00042 -0.00143 -0.00050 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6D 0 0.00006 0.00024 -0.00098 -0.00021 -0.00012 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 -0.00007 0.00048 0.00033 0.00016 -0.00007 14 6D-2 -0.00027 0.00035 -0.00024 0.00005 0.00004 15 2 C 1S 0.00006 0.00001 -0.00053 0.99661 -0.03463 16 2S 0.00007 -0.00001 0.00015 0.01806 -0.00085 17 3S 0.00388 -0.00230 0.00109 -0.00393 0.00185 18 4PX -0.00011 0.00005 -0.00019 -0.00063 -0.00001 19 4PY 0.00011 0.00018 0.00017 0.00089 0.00011 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5PX -0.00267 0.00190 -0.00138 -0.00134 0.00015 22 5PY -0.00006 0.00049 -0.00094 0.00083 -0.00125 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 6D 0 0.00002 -0.00003 -0.00009 -0.00090 0.00042 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 6D+2 -0.00012 0.00010 0.00026 0.00059 -0.00015 28 6D-2 0.00024 -0.00006 -0.00003 0.00043 -0.00038 29 3 C 1S 0.00001 0.00007 -0.00019 0.03426 0.99665 30 2S 0.00007 0.00012 0.00022 0.00040 0.01809 31 3S -0.00224 0.00413 -0.00076 -0.00002 -0.00614 32 4PX -0.00009 -0.00007 -0.00025 -0.00008 -0.00041 33 4PY -0.00011 0.00001 0.00001 -0.00004 0.00001 34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5PX 0.00108 -0.00202 -0.00057 0.00133 -0.00099 36 5PY -0.00144 0.00175 0.00013 0.00008 -0.00088 37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 6D 0 -0.00004 0.00008 0.00000 0.00033 -0.00081 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 41 6D+2 -0.00002 -0.00052 0.00015 0.00029 -0.00030 42 6D-2 -0.00013 0.00000 0.00005 0.00038 -0.00045 43 4 N 1S 0.99722 0.00022 -0.00016 -0.00013 0.00004 44 2S 0.01753 -0.00021 0.00071 0.00077 0.00028 45 3S -0.00875 0.00027 -0.00334 -0.00371 -0.00144 46 4PX 0.00000 0.00008 -0.00009 0.00015 0.00000 47 4PY 0.00002 0.00009 -0.00018 -0.00015 -0.00010 48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 5PX -0.00027 0.00042 0.00110 -0.00104 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0.04647 0.04647 0.00000 8 5PY 0.12609 0.06304 0.06304 0.00000 9 5PZ 0.39741 0.19871 0.19871 0.00000 10 6D 0 0.00661 0.00331 0.00331 0.00000 11 6D+1 0.01214 0.00607 0.00607 0.00000 12 6D-1 0.03175 0.01588 0.01588 0.00000 13 6D+2 0.03961 0.01980 0.01980 0.00000 14 6D-2 0.05659 0.02830 0.02830 0.00000 15 2 C 1S 1.99848 0.99924 0.99924 0.00000 16 2S 0.66205 0.33103 0.33103 0.00000 17 3S 0.40779 0.20390 0.20390 0.00000 18 4PX 0.68112 0.34056 0.34056 0.00000 19 4PY 0.71898 0.35949 0.35949 0.00000 20 4PZ 0.60386 0.30193 0.30193 0.00000 21 5PX 0.13289 0.06644 0.06644 0.00000 22 5PY 0.17220 0.08610 0.08610 0.00000 23 5PZ 0.47828 0.23914 0.23914 0.00000 24 6D 0 0.00581 0.00291 0.00291 0.00000 25 6D+1 0.01102 0.00551 0.00551 0.00000 26 6D-1 0.02024 0.01012 0.01012 0.00000 27 6D+2 0.02548 0.01274 0.01274 0.00000 28 6D-2 0.03991 0.01996 0.01996 0.00000 29 3 C 1S 1.99855 0.99928 0.99928 0.00000 30 2S 0.66385 0.33192 0.33192 0.00000 31 3S 0.42666 0.21333 0.21333 0.00000 32 4PX 0.68132 0.34066 0.34066 0.00000 33 4PY 0.74140 0.37070 0.37070 0.00000 34 4PZ 0.57570 0.28785 0.28785 0.00000 35 5PX 0.14996 0.07498 0.07498 0.00000 36 5PY 0.15081 0.07540 0.07540 0.00000 37 5PZ 0.45602 0.22801 0.22801 0.00000 38 6D 0 0.00544 0.00272 0.00272 0.00000 39 6D+1 0.01840 0.00920 0.00920 0.00000 40 6D-1 0.01173 0.00586 0.00586 0.00000 41 6D+2 0.03298 0.01649 0.01649 0.00000 42 6D-2 0.03696 0.01848 0.01848 0.00000 43 4 N 1S 1.99870 0.99935 0.99935 0.00000 44 2S 0.73069 0.36534 0.36534 0.00000 45 3S 0.67184 0.33592 0.33592 0.00000 46 4PX 0.77687 0.38843 0.38843 0.00000 47 4PY 0.77118 0.38559 0.38559 0.00000 48 4PZ 0.88555 0.44278 0.44278 0.00000 49 5PX 0.37574 0.18787 0.18787 0.00000 50 5PY 0.28824 0.14412 0.14412 0.00000 51 5PZ 0.69537 0.34769 0.34769 0.00000 52 6D 0 0.00277 0.00138 0.00138 0.00000 53 6D+1 0.01034 0.00517 0.00517 0.00000 54 6D-1 0.00260 0.00130 0.00130 0.00000 55 6D+2 0.01298 0.00649 0.00649 0.00000 56 6D-2 0.01310 0.00655 0.00655 0.00000 57 5 N 1S 1.99892 0.99946 0.99946 0.00000 58 2S 0.77798 0.38899 0.38899 0.00000 59 3S 0.78536 0.39268 0.39268 0.00000 60 4PX 0.78738 0.39369 0.39369 0.00000 61 4PY 0.85731 0.42866 0.42866 0.00000 62 4PZ 0.64136 0.32068 0.32068 0.00000 63 5PX 0.42652 0.21326 0.21326 0.00000 64 5PY 0.48897 0.24448 0.24448 0.00000 65 5PZ 0.53906 0.26953 0.26953 0.00000 66 6D 0 0.00541 0.00271 0.00271 0.00000 67 6D+1 0.00664 0.00332 0.00332 0.00000 68 6D-1 0.00960 0.00480 0.00480 0.00000 69 6D+2 0.02023 0.01011 0.01011 0.00000 70 6D-2 0.00711 0.00355 0.00355 0.00000 71 6 H 1S 0.75906 0.37953 0.37953 0.00000 72 2S 0.15879 0.07940 0.07940 0.00000 73 3PX 0.02179 0.01090 0.01090 0.00000 74 3PY 0.00507 0.00254 0.00254 0.00000 75 3PZ 0.00610 0.00305 0.00305 0.00000 76 7 H 1S 0.72302 0.36151 0.36151 0.00000 77 2S 0.09465 0.04732 0.04732 0.00000 78 3PX 0.00606 0.00303 0.00303 0.00000 79 3PY 0.03802 0.01901 0.01901 0.00000 80 3PZ 0.01421 0.00710 0.00710 0.00000 81 8 H 1S 0.75376 0.37688 0.37688 0.00000 82 2S 0.16997 0.08499 0.08499 0.00000 83 3PX 0.02081 0.01040 0.01040 0.00000 84 3PY 0.00585 0.00292 0.00292 0.00000 85 3PZ 0.00739 0.00369 0.00369 0.00000 86 9 H 1S 0.76167 0.38083 0.38083 0.00000 87 2S 0.17895 0.08948 0.08948 0.00000 88 3PX 0.00861 0.00430 0.00430 0.00000 89 3PY 0.01797 0.00898 0.00898 0.00000 90 3PZ 0.00668 0.00334 0.00334 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.563769 -0.129532 -0.165950 0.460471 0.608745 0.425077 2 C -0.129532 4.791331 0.626403 0.407989 -0.093217 0.003556 3 C -0.165950 0.626403 4.634676 -0.080977 0.517552 0.003131 4 N 0.460471 0.407989 -0.080977 6.185743 -0.081629 -0.029021 5 N 0.608745 -0.093217 0.517552 -0.081629 6.428060 -0.017041 6 H 0.425077 0.003556 0.003131 -0.029021 -0.017041 0.567932 7 H -0.025452 -0.027077 0.006839 0.395416 0.004400 -0.002449 8 H 0.003899 0.419864 -0.023529 -0.024920 0.003581 -0.000145 9 H 0.004832 -0.041202 0.431617 0.002887 -0.018576 -0.000217 7 8 9 1 C -0.025452 0.003899 0.004832 2 C -0.027077 0.419864 -0.041202 3 C 0.006839 -0.023529 0.431617 4 N 0.395416 -0.024920 0.002887 5 N 0.004400 0.003581 -0.018576 6 H -0.002449 -0.000145 -0.000217 7 H 0.527264 -0.002826 -0.000151 8 H -0.002826 0.582900 -0.001049 9 H -0.000151 -0.001049 0.595735 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 C 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 H 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 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 N 0.000000 0.000000 0.000000 5 N 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 C 0.254142 0.000000 2 C 0.041885 0.000000 3 C 0.050238 0.000000 4 N -0.235958 0.000000 5 N -0.351875 0.000000 6 H 0.049177 0.000000 7 H 0.124037 0.000000 8 H 0.042227 0.000000 9 H 0.026125 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 0.303320 0.000000 2 C 0.084112 0.000000 3 C 0.076364 0.000000 4 N -0.111920 0.000000 5 N -0.351875 0.000000 Electronic spatial extent (au): = 284.2518 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0304 Y= 3.6818 Z= 0.0000 Tot= 3.8232 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.2306 YY= -25.4843 ZZ= -31.9729 XY= -3.4274 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6653 YY= 2.4117 ZZ= -4.0770 XY= -3.4274 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3935 YYY= 16.1897 ZZZ= 0.0000 XYY= 5.4763 XXY= 6.7151 XXZ= 0.0000 XZZ= -1.3565 YZZ= 1.3001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -153.9326 YYYY= -136.5865 ZZZZ= -32.7178 XXXY= -3.0860 XXXZ= 0.0000 YYYX= -9.0383 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -56.3411 XXZZ= -38.5141 YYZZ= -35.4747 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.6824 N-N= 1.635043497211D+02 E-N=-8.525711942294D+02 KE= 2.245875172105D+02 Symmetry A' KE= 2.168496814662D+02 Symmetry A" KE= 7.737835744255D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -15.621810 22.120751 2 O -15.541384 22.127159 3 O -11.295691 16.026920 4 O -11.261604 16.025014 5 O -11.241688 16.026614 6 O -1.338798 1.797523 7 O -1.163138 2.049450 8 O -1.005057 1.677048 9 O -0.825242 1.620993 10 O -0.796070 1.562505 11 O -0.755313 1.181629 12 O -0.604451 1.521682 13 O -0.598461 1.395295 14 O -0.593580 1.193510 15 O -0.565193 1.418678 16 O -0.430651 1.873579 17 O -0.393053 1.510779 18 O -0.316682 1.164629 19 V 0.172375 0.660599 20 V 0.183759 1.420775 21 V 0.222424 0.593320 22 V 0.228764 0.719466 23 V 0.236689 1.415547 24 V 0.245599 0.614004 25 V 0.373921 1.235457 26 V 0.393578 1.208419 27 V 0.447671 1.169771 28 V 0.462631 1.233615 29 V 0.594866 1.757211 30 V 0.624504 1.994402 31 V 0.677192 1.842745 32 V 0.681581 1.881276 33 V 0.716179 1.843993 34 V 0.727353 1.896215 35 V 0.767624 2.185010 36 V 0.792510 2.125998 37 V 0.818237 2.359422 38 V 0.832336 2.544856 39 V 0.909068 1.994370 40 V 0.934902 2.722205 41 V 0.956117 2.336622 42 V 1.004411 2.411918 43 V 1.043369 2.854704 44 V 1.078123 2.221144 45 V 1.099085 2.602813 46 V 1.105825 1.797290 47 V 1.147009 2.950930 48 V 1.167963 2.304504 49 V 1.190746 2.213264 50 V 1.290893 1.963543 51 V 1.321121 1.982116 52 V 1.325514 2.507426 53 V 1.361597 1.970506 54 V 1.412588 2.397070 55 V 1.455073 2.563618 56 V 1.475569 2.155901 57 V 1.561199 2.519767 58 V 1.686400 2.439443 59 V 1.743949 2.434540 60 V 1.782196 2.767455 61 V 1.805938 2.334518 62 V 1.822497 2.780533 63 V 1.871136 2.712775 64 V 1.910453 2.445032 65 V 1.954359 3.045525 66 V 1.959659 2.625935 67 V 2.057804 3.421615 68 V 2.076293 2.625166 69 V 2.101441 3.137643 70 V 2.141558 3.278728 71 V 2.174860 3.294468 72 V 2.212050 2.793820 73 V 2.258498 3.621645 74 V 2.408532 3.458266 75 V 2.415468 3.321584 76 V 2.475342 4.030610 77 V 2.580932 3.929699 78 V 2.608799 4.070709 79 V 2.657117 3.419918 80 V 2.750306 3.584202 81 V 2.775412 4.286655 82 V 2.782404 3.626729 83 V 2.861264 4.343127 84 V 2.926774 4.415026 85 V 3.035046 4.640101 86 V 3.056822 4.452982 87 V 3.133279 4.670959 88 V 3.207748 4.862063 89 V 3.528987 4.806316 90 V 3.799528 5.273627 Orbital energies and kinetic energies (beta): 1 2 1 O -15.621810 22.120751 2 O -15.541384 22.127159 3 O -11.295691 16.026920 4 O -11.261604 16.025014 5 O -11.241688 16.026614 6 O -1.338798 1.797523 7 O -1.163138 2.049450 8 O -1.005057 1.677048 9 O -0.825242 1.620993 10 O -0.796070 1.562505 11 O -0.755313 1.181629 12 O -0.604451 1.521682 13 O -0.598461 1.395295 14 O -0.593580 1.193510 15 O -0.565193 1.418678 16 O -0.430651 1.873579 17 O -0.393053 1.510779 18 O -0.316682 1.164629 19 V 0.172375 0.660599 20 V 0.183759 1.420775 21 V 0.222424 0.593320 22 V 0.228764 0.719466 23 V 0.236689 1.415547 24 V 0.245599 0.614004 25 V 0.373921 1.235457 26 V 0.393578 1.208419 27 V 0.447671 1.169771 28 V 0.462631 1.233615 29 V 0.594866 1.757211 30 V 0.624504 1.994402 31 V 0.677192 1.842745 32 V 0.681581 1.881276 33 V 0.716179 1.843993 34 V 0.727353 1.896215 35 V 0.767624 2.185010 36 V 0.792510 2.125998 37 V 0.818237 2.359422 38 V 0.832336 2.544856 39 V 0.909068 1.994370 40 V 0.934902 2.722205 41 V 0.956117 2.336622 42 V 1.004411 2.411918 43 V 1.043369 2.854704 44 V 1.078123 2.221144 45 V 1.099085 2.602813 46 V 1.105825 1.797290 47 V 1.147009 2.950930 48 V 1.167963 2.304504 49 V 1.190746 2.213264 50 V 1.290893 1.963543 51 V 1.321121 1.982116 52 V 1.325514 2.507426 53 V 1.361597 1.970506 54 V 1.412588 2.397070 55 V 1.455073 2.563618 56 V 1.475569 2.155901 57 V 1.561199 2.519767 58 V 1.686400 2.439443 59 V 1.743949 2.434540 60 V 1.782196 2.767455 61 V 1.805938 2.334518 62 V 1.822497 2.780533 63 V 1.871136 2.712775 64 V 1.910453 2.445032 65 V 1.954359 3.045525 66 V 1.959659 2.625935 67 V 2.057804 3.421615 68 V 2.076293 2.625166 69 V 2.101441 3.137643 70 V 2.141558 3.278728 71 V 2.174860 3.294468 72 V 2.212050 2.793820 73 V 2.258498 3.621645 74 V 2.408532 3.458266 75 V 2.415468 3.321584 76 V 2.475342 4.030610 77 V 2.580932 3.929699 78 V 2.608799 4.070709 79 V 2.657117 3.419918 80 V 2.750306 3.584202 81 V 2.775412 4.286655 82 V 2.782404 3.626729 83 V 2.861264 4.343127 84 V 2.926774 4.415026 85 V 3.035046 4.640101 86 V 3.056822 4.452982 87 V 3.133279 4.670959 88 V 3.207748 4.862063 89 V 3.528987 4.806316 90 V 3.799528 5.273627 Total kinetic energy from orbitals= 2.245875172105D+02 Leave Link 601 at Tue Nov 3 22:14:58 2020, MaxMem= 33554432 cpu: 14.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-3\SP\UMP5-FC\CC-pVDZ\C3H4N2\LOOS\03-Nov-2020\0\\#p MP5/cc-pvdz pop=full unit=au\\imidazole\\0,1\C,0,0.2204700156,1.09013 81709,0.\C,0,-0.8076217148,-0.8590830183,0.\C,0,0.5511934729,-1.021351 3146,0.\N,0,-1.0072664006,0.5022683147,0.\N,0,1.1864970225,0.201528837 1,0.\H,0,0.3466197184,2.1577109556,0.\H,0,-1.8918114047,0.9742319948,0 .\H,0,-1.6212079024,-1.5587399776,0.\H,0,1.1042549307,-1.9420861871,0. \\Version=ES64L-G09RevD.01\State=1-A'\HF=-224.8353567\MP2=-225.5557866 \MP3=-225.5731853\MP4D=-225.591296\MP4DQ=-225.5733217\MP4SDTQ=-225.612 5804\MP5=-225.6061324\PUHF=-224.8353567\PMP2-0=-225.5557866\PMP3-0=-22 5.5731853\S2=0.\S2-1=0.\S2A=0.\RMSD=8.712e-09\PG=CS [SG(C3H4N2)]\\@ IF YOU GET CONFUSED, LOGIC OUT YOUR DILEMMA -- PICKER X-RAY CORP. DIGITAL PRINTER MANUAL CA. 1964 Job cpu time: 0 days 5 hours 21 minutes 47.7 seconds. File lengths (MBytes): RWF= 31450 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 3 22:14:58 2020.