Entering Gaussian System, Link 0=g09 Input=pyrrole_MP5.inp Output=pyrrole_MP5.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145058/Gau-6208.inp" -scrdir="/mnt/beegfs/tmpdir/1145058/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 6209. 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 16:53:14 2020, MaxMem= 0 cpu: 0.4 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) ------- pyrrole ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 2.11925 0.62677 C 0. -2.11925 0.62677 C 0. 1.34569 -1.85507 C 0. -1.34569 -1.85507 N 0. 0. 2.10934 H 0. 0. 4.00257 H 0. 3.97648 1.4483 H 0. -3.97648 1.4483 H 0. 2.56727 -3.47837 H 0. -2.56727 -3.47837 NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 14 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 2 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 7.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Tue Nov 3 16:53:14 2020, MaxMem= 33554432 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 1.121457 0.331670 2 6 0 0.000000 -1.121457 0.331670 3 6 0 0.000000 0.712108 -0.981660 4 6 0 0.000000 -0.712108 -0.981660 5 7 0 0.000000 0.000000 1.116217 6 1 0 0.000000 0.000000 2.118071 7 1 0 0.000000 2.104265 0.766408 8 1 0 0.000000 -2.104265 0.766408 9 1 0 0.000000 1.358538 -1.840675 10 1 0 0.000000 -1.358538 -1.840675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.242914 0.000000 3 C 1.375647 2.255393 0.000000 4 C 2.255393 1.375647 1.424215 0.000000 5 N 1.368641 1.368641 2.215442 2.215442 0.000000 6 H 2.109240 2.109240 3.180476 3.180476 1.001854 7 H 1.074667 3.254885 2.234691 3.314770 2.133142 8 H 3.254885 1.074667 3.314770 2.234691 2.133142 9 H 2.185244 3.296887 1.075072 2.241759 3.254049 10 H 3.296887 2.185244 2.241759 1.075072 3.254049 6 7 8 9 10 6 H 0.000000 7 H 2.500984 0.000000 8 H 2.500984 4.208530 0.000000 9 H 4.185367 2.711640 4.334500 0.000000 10 H 4.185367 4.334500 2.711640 2.717077 0.000000 Stoichiometry C4H5N Framework group C2V[C2(NH),SGV(C4H4)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.121457 0.332138 2 6 0 0.000000 -1.121457 0.332138 3 6 0 0.000000 0.712108 -0.981193 4 6 0 0.000000 -0.712108 -0.981193 5 7 0 0.000000 0.000000 1.116684 6 1 0 0.000000 0.000000 2.118538 7 1 0 0.000000 2.104265 0.766876 8 1 0 0.000000 -2.104265 0.766876 9 1 0 0.000000 1.358538 -1.840208 10 1 0 0.000000 -1.358538 -1.840208 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1887750 9.0651993 4.5632844 Leave Link 202 at Tue Nov 3 16:53:15 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: 10 primitive shells out of 135 were deleted. There are 41 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 34 symmetry adapted cartesian basis functions of B2 symmetry. There are 38 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 95 basis functions, 200 primitive gaussians, 100 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 161.2755759498 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+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 16:53:16 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. One-electron integral symmetry used in STVInt NBasis= 95 RedAO= T EigKep= 8.65D-04 NBF= 38 11 14 32 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 38 11 14 32 Leave Link 302 at Tue Nov 3 16:53:32 2020, MaxMem= 33554432 cpu: 16.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Nov 3 16:53:34 2020, MaxMem= 33554432 cpu: 1.7 (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= -209.131204404196 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (B1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) Beta Orbitals: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (B1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) The electronic state of the initial guess is 1-A1. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Leave Link 401 at Tue Nov 3 16:53:48 2020, MaxMem= 33554432 cpu: 13.7 (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=13203992. IVT= 50352 IEndB= 50352 NGot= 33554432 MDV= 28006380 LenX= 28006380 LenY= 27995939 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= 4560 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -208.600997367375 DIIS: error= 5.01D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -208.600997367375 IErMin= 1 ErrMin= 5.01D-02 ErrMax= 5.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.72D-01 BMatP= 9.72D-01 IDIUse=3 WtCom= 4.99D-01 WtEn= 5.01D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.395 Goal= None Shift= 0.000 Gap= 0.395 Goal= None Shift= 0.000 GapD= 0.395 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=6.74D-03 MaxDP=1.13D-01 OVMax= 1.62D-01 Cycle 2 Pass 1 IDiag 1: E= -208.721569577147 Delta-E= -0.120572209772 Rises=F Damp=T DIIS: error= 1.87D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -208.721569577147 IErMin= 2 ErrMin= 1.87D-02 ErrMax= 1.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-01 BMatP= 9.72D-01 IDIUse=3 WtCom= 8.13D-01 WtEn= 1.87D-01 Coeff-Com: -0.489D+00 0.149D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.397D+00 0.140D+01 Gap= 0.474 Goal= None Shift= 0.000 Gap= 0.474 Goal= None Shift= 0.000 RMSDP=2.84D-03 MaxDP=2.74D-02 DE=-1.21D-01 OVMax= 5.34D-02 Cycle 3 Pass 1 IDiag 1: E= -208.827395558950 Delta-E= -0.105825981803 Rises=F Damp=F DIIS: error= 3.17D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -208.827395558950 IErMin= 3 ErrMin= 3.17D-03 ErrMax= 3.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-03 BMatP= 1.67D-01 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.17D-02 Coeff-Com: -0.750D-01 0.116D+00 0.959D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.726D-01 0.112D+00 0.961D+00 Gap= 0.472 Goal= None Shift= 0.000 Gap= 0.472 Goal= None Shift= 0.000 RMSDP=4.13D-04 MaxDP=6.77D-03 DE=-1.06D-01 OVMax= 1.85D-02 Cycle 4 Pass 1 IDiag 1: E= -208.828398384331 Delta-E= -0.001002825381 Rises=F Damp=F DIIS: error= 1.27D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -208.828398384331 IErMin= 4 ErrMin= 1.27D-03 ErrMax= 1.27D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-04 BMatP= 3.55D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.27D-02 Coeff-Com: -0.656D-02-0.992D-02 0.267D+00 0.750D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.648D-02-0.979D-02 0.263D+00 0.753D+00 Gap= 0.471 Goal= None Shift= 0.000 Gap= 0.471 Goal= None Shift= 0.000 RMSDP=1.48D-04 MaxDP=2.23D-03 DE=-1.00D-03 OVMax= 4.92D-03 Cycle 5 Pass 1 IDiag 1: E= -208.828567373617 Delta-E= -0.000168989286 Rises=F Damp=F DIIS: error= 5.80D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -208.828567373617 IErMin= 5 ErrMin= 5.80D-04 ErrMax= 5.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-05 BMatP= 5.99D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.80D-03 Coeff-Com: 0.830D-02-0.147D-01-0.847D-01 0.560D-01 0.104D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.825D-02-0.146D-01-0.842D-01 0.557D-01 0.103D+01 Gap= 0.471 Goal= None Shift= 0.000 Gap= 0.471 Goal= None Shift= 0.000 RMSDP=8.06D-05 MaxDP=1.85D-03 DE=-1.69D-04 OVMax= 4.16D-03 Cycle 6 Pass 1 IDiag 1: E= -208.828604823684 Delta-E= -0.000037450067 Rises=F Damp=F DIIS: error= 2.00D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -208.828604823684 IErMin= 6 ErrMin= 2.00D-04 ErrMax= 2.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.33D-06 BMatP= 4.96D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.00D-03 Coeff-Com: 0.706D-03 0.485D-03-0.127D-01-0.115D+00-0.110D+00 0.124D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.705D-03 0.484D-03-0.127D-01-0.114D+00-0.110D+00 0.124D+01 Gap= 0.472 Goal= None Shift= 0.000 Gap= 0.472 Goal= None Shift= 0.000 RMSDP=4.02D-05 MaxDP=6.91D-04 DE=-3.75D-05 OVMax= 1.99D-03 Cycle 7 Pass 1 IDiag 1: E= -208.828613307935 Delta-E= -0.000008484251 Rises=F Damp=F DIIS: error= 6.94D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -208.828613307935 IErMin= 7 ErrMin= 6.94D-05 ErrMax= 6.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-06 BMatP= 9.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.827D-03 0.142D-02 0.119D-01-0.789D-02-0.970D-01-0.675D-01 Coeff-Com: 0.116D+01 Coeff: -0.827D-03 0.142D-02 0.119D-01-0.789D-02-0.970D-01-0.675D-01 Coeff: 0.116D+01 Gap= 0.472 Goal= None Shift= 0.000 Gap= 0.472 Goal= None Shift= 0.000 RMSDP=1.48D-05 MaxDP=3.98D-04 DE=-8.48D-06 OVMax= 7.72D-04 Cycle 8 Pass 1 IDiag 1: E= -208.828614516759 Delta-E= -0.000001208824 Rises=F Damp=F DIIS: error= 2.42D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -208.828614516759 IErMin= 8 ErrMin= 2.42D-05 ErrMax= 2.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-07 BMatP= 1.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.288D-03 0.149D-03 0.436D-02 0.225D-01 0.998D-02-0.299D+00 Coeff-Com: 0.189D+00 0.107D+01 Coeff: -0.288D-03 0.149D-03 0.436D-02 0.225D-01 0.998D-02-0.299D+00 Coeff: 0.189D+00 0.107D+01 Gap= 0.472 Goal= None Shift= 0.000 Gap= 0.472 Goal= None Shift= 0.000 RMSDP=7.03D-06 MaxDP=1.35D-04 DE=-1.21D-06 OVMax= 3.63D-04 Cycle 9 Pass 1 IDiag 1: E= -208.828614690805 Delta-E= -0.000000174045 Rises=F Damp=F DIIS: error= 2.63D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -208.828614690805 IErMin= 9 ErrMin= 2.63D-06 ErrMax= 2.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-09 BMatP= 2.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.888D-04-0.450D-04-0.181D-02-0.587D-02-0.680D-03 0.930D-01 Coeff-Com: -0.712D-01-0.383D+00 0.137D+01 Coeff: 0.888D-04-0.450D-04-0.181D-02-0.587D-02-0.680D-03 0.930D-01 Coeff: -0.712D-01-0.383D+00 0.137D+01 Gap= 0.472 Goal= None Shift= 0.000 Gap= 0.472 Goal= None Shift= 0.000 RMSDP=8.50D-07 MaxDP=1.04D-05 DE=-1.74D-07 OVMax= 3.28D-05 Cycle 10 Pass 1 IDiag 1: E= -208.828614693395 Delta-E= -0.000000002590 Rises=F Damp=F DIIS: error= 9.48D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -208.828614693395 IErMin=10 ErrMin= 9.48D-07 ErrMax= 9.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-10 BMatP= 3.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.244D-04 0.208D-04 0.404D-03 0.142D-02-0.656D-03-0.202D-01 Coeff-Com: 0.210D-01 0.765D-01-0.456D+00 0.138D+01 Coeff: -0.244D-04 0.208D-04 0.404D-03 0.142D-02-0.656D-03-0.202D-01 Coeff: 0.210D-01 0.765D-01-0.456D+00 0.138D+01 Gap= 0.472 Goal= None Shift= 0.000 Gap= 0.472 Goal= None Shift= 0.000 RMSDP=2.09D-07 MaxDP=2.60D-06 DE=-2.59D-09 OVMax= 7.68D-06 Cycle 11 Pass 1 IDiag 1: E= -208.828614693551 Delta-E= -0.000000000156 Rises=F Damp=F DIIS: error= 2.23D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -208.828614693551 IErMin=11 ErrMin= 2.23D-07 ErrMax= 2.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-11 BMatP= 2.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.299D-05 0.282D-05 0.353D-04 0.160D-03 0.583D-04-0.221D-02 Coeff-Com: 0.174D-02 0.860D-02 0.222D-02-0.273D+00 0.126D+01 Coeff: -0.299D-05 0.282D-05 0.353D-04 0.160D-03 0.583D-04-0.221D-02 Coeff: 0.174D-02 0.860D-02 0.222D-02-0.273D+00 0.126D+01 Gap= 0.472 Goal= None Shift= 0.000 Gap= 0.472 Goal= None Shift= 0.000 RMSDP=5.03D-08 MaxDP=6.94D-07 DE=-1.56D-10 OVMax= 1.29D-06 Cycle 12 Pass 1 IDiag 1: E= -208.828614693556 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.49D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -208.828614693556 IErMin=12 ErrMin= 2.49D-08 ErrMax= 2.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-13 BMatP= 1.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-05-0.119D-05-0.268D-04-0.964D-04-0.108D-04 0.145D-02 Coeff-Com: -0.127D-02-0.582D-02 0.190D-01 0.978D-02-0.309D+00 0.129D+01 Coeff: 0.157D-05-0.119D-05-0.268D-04-0.964D-04-0.108D-04 0.145D-02 Coeff: -0.127D-02-0.582D-02 0.190D-01 0.978D-02-0.309D+00 0.129D+01 Gap= 0.472 Goal= None Shift= 0.000 Gap= 0.472 Goal= None Shift= 0.000 RMSDP=7.96D-09 MaxDP=1.06D-07 DE=-5.23D-12 OVMax= 2.50D-07 SCF Done: E(UHF) = -208.828614694 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0009 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 2.086390875213D+02 PE=-8.097762496433D+02 EE= 2.310329714786D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Nov 3 16:58:30 2020, MaxMem= 33554432 cpu: 281.5 (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 1.06D-04 Largest core mixing into a valence orbital is 5.58D-05 Largest valence mixing into a core orbital is 1.06D-04 Largest core mixing into a valence orbital is 5.58D-05 Range of M.O.s used for correlation: 6 95 NBasis= 95 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 90 NOA= 13 NOB= 13 NVA= 77 NVB= 77 **** Warning!!: The largest alpha MO coefficient is 0.12317862D+02 **** Warning!!: The largest beta MO coefficient is 0.12317862D+02 Leave Link 801 at Tue Nov 3 16:58:35 2020, MaxMem= 33554432 cpu: 5.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=5 ISComp=1. Semi-Direct transformation. ModeAB= 4 MOrb= 90 LenV= 33145933 LASXX= 8522515 LTotXX= 8522515 LenRXX= 25291540 LTotAB= 16769025 MaxLAS= 11343150 LenRXY= 0 NonZer= 33814055 LenScr= 51183616 LnRSAI= 22437000 LnScr1= 34209792 LExtra= 0 Total= 133121948 MaxDsk= -1 SrtSym= T ITran= 5 DoSDTr: NPSUse= 8 JobTyp=1 Pass 1: I= 1 to 90. 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= 90. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 90 LenV= 33145933 LASXX= 8522515 LTotXX= 8522515 LenRXX= 8522515 LTotAB= 0 MaxLAS= 11343150 LenRXY= 0 NonZer= 17045030 LenScr= 26214400 LnRSAI= 22437000 LnScr1= 34209792 LExtra= 0 Total= 91383707 MaxDsk= -1 SrtSym= T ITran= 5 DoSDTr: NPSUse= 8 JobTyp=2 Pass 1: I= 1 to 90. 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= 90. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3392041815D-01 E2= -0.9176285248D-01 alpha-beta T2 = 0.1814748484D+00 E2= -0.5121962455D+00 beta-beta T2 = 0.3392041815D-01 E2= -0.9176285248D-01 ANorm= 0.1117727912D+01 E2 = -0.6957219505D+00 EUMP2 = -0.20952433664407D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.20882861469D+03 E(PMP2)= -0.20952433664D+03 Leave Link 804 at Tue Nov 3 17:49:32 2020, MaxMem= 33554432 cpu: 3056.3 (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)= -0.20954921780D+03 MP4(D)= -0.17403261D-01 MP4(S)= -0.51413237D-02 MP4(R+Q)= 0.17669095D-01 Time for triples= 420.34 seconds. MP4(T)= -0.30980434D-01 E3= -0.24881158D-01 EUMP3= -0.20954921780D+03 E4(DQ)= 0.26583337D-03 UMP4(DQ)= -0.20954895197D+03 E4(SDQ)= -0.48754903D-02 UMP4(SDQ)= -0.20955409329D+03 E4(SDTQ)= -0.35855925D-01 UMP4(SDTQ)= -0.20958507373D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: E(VAR1)= -0.20940541295D+03 E(CISD,4)= -0.20939830799D+03 Largest amplitude= 6.73D-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 -208.828615 -209.524337 -209.549218 -209.585074 s+1,s+2 0.00000 0.00000 -208.828615 -209.524337 -209.549218 -209.585074 s+1 to s+3 0.00000 0.00000 -208.828615 -209.524337 -209.549218 -209.585074 s+1 to s+4 0.00000 0.00000 -208.828615 -209.524337 -209.549218 -209.585074 s+1 to s+5 0.00000 0.00000 -208.828615 s+1 to s+6 0.00000 0.00000 -208.828615 Leave Link 916 at Tue Nov 3 17:59:33 2020, MaxMem= 33554432 cpu: 600.8 (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 498754256 words of disk space. Time for triples= 2212.03 seconds. Disk space used for TT scratch files : 1003003001 words E5TTaaa = -0.76548712D-05 E5TTaab = -0.11835404D-02 E5TTabb = -0.11835404D-02 E5TTbbb = -0.76548712D-05 E5TT = -0.23823905D-02 E5TQ2 = 0.71630092D-02 EQQ2 = -0.45435224D-02 EMP5QQ(I) = 0.16907441580D-02 Time for triples= 1672.79 seconds. EMP5DT = 0.18433108359D-02 EMP5(ST+TQ(I)) = 0.21642949302D-02 EMP5DQ = 0.27882275329D-02 EMP5DD = -0.40971098545D-02 EMP5SS = -0.11338056327D-02 EMP5SD = 0.70739064811D-03 DEMP5 = 0.42001489619D-02 MP5 = -0.20958087358D+03 Pade Approximates from MP energies [1,0] = -0.20955014063D+03 [1,1] = -0.20946792797D+03 [2,1] = -0.20958311751D+03 Leave Link 915 at Wed Nov 4 01:41:27 2020, MaxMem= 33554432 cpu: 27711.9 (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 (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) Beta Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) Virtual (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -15.60488 -11.25146 -11.25142 -11.20847 -11.20747 Alpha occ. eigenvalues -- -1.28918 -1.03757 -0.97425 -0.78888 -0.76373 Alpha occ. eigenvalues -- -0.73234 -0.58724 -0.57855 -0.56275 -0.54249 Alpha occ. eigenvalues -- -0.52152 -0.34050 -0.29290 Alpha virt. eigenvalues -- 0.17903 0.19326 0.23045 0.23082 0.24714 Alpha virt. eigenvalues -- 0.24950 0.25650 0.39898 0.40022 0.45734 Alpha virt. eigenvalues -- 0.47707 0.57309 0.62280 0.69661 0.69732 Alpha virt. eigenvalues -- 0.73090 0.73914 0.74999 0.76307 0.77922 Alpha virt. eigenvalues -- 0.78099 0.86242 0.87840 0.88927 0.97862 Alpha virt. eigenvalues -- 0.98043 1.00483 1.06363 1.07734 1.08977 Alpha virt. eigenvalues -- 1.13150 1.14630 1.24208 1.25087 1.27913 Alpha virt. eigenvalues -- 1.29931 1.33503 1.35751 1.37407 1.46721 Alpha virt. eigenvalues -- 1.55401 1.57014 1.69997 1.76393 1.76881 Alpha virt. eigenvalues -- 1.76924 1.79826 1.86278 1.90018 1.97238 Alpha virt. eigenvalues -- 1.99365 2.01170 2.02575 2.05757 2.08059 Alpha virt. eigenvalues -- 2.10413 2.11222 2.15640 2.19764 2.22687 Alpha virt. eigenvalues -- 2.30262 2.32957 2.48953 2.50805 2.50996 Alpha virt. eigenvalues -- 2.64965 2.71296 2.73473 2.75694 2.80639 Alpha virt. eigenvalues -- 2.95388 2.98224 3.00123 3.07159 3.17333 Alpha virt. eigenvalues -- 3.71385 3.79343 Beta occ. eigenvalues -- -15.60488 -11.25146 -11.25142 -11.20847 -11.20747 Beta occ. eigenvalues -- -1.28918 -1.03757 -0.97425 -0.78888 -0.76373 Beta occ. eigenvalues -- -0.73234 -0.58724 -0.57855 -0.56275 -0.54249 Beta occ. eigenvalues -- -0.52152 -0.34050 -0.29290 Beta virt. eigenvalues -- 0.17903 0.19326 0.23045 0.23082 0.24714 Beta virt. eigenvalues -- 0.24950 0.25650 0.39898 0.40022 0.45734 Beta virt. eigenvalues -- 0.47707 0.57309 0.62280 0.69661 0.69732 Beta virt. eigenvalues -- 0.73090 0.73914 0.74999 0.76307 0.77922 Beta virt. eigenvalues -- 0.78099 0.86242 0.87840 0.88927 0.97862 Beta virt. eigenvalues -- 0.98043 1.00483 1.06363 1.07734 1.08977 Beta virt. eigenvalues -- 1.13150 1.14630 1.24208 1.25087 1.27913 Beta virt. eigenvalues -- 1.29931 1.33503 1.35751 1.37407 1.46721 Beta virt. eigenvalues -- 1.55401 1.57014 1.69997 1.76393 1.76881 Beta virt. eigenvalues -- 1.76924 1.79826 1.86278 1.90018 1.97238 Beta virt. eigenvalues -- 1.99365 2.01170 2.02575 2.05757 2.08059 Beta virt. eigenvalues -- 2.10413 2.11222 2.15640 2.19764 2.22687 Beta virt. eigenvalues -- 2.30262 2.32957 2.48953 2.50805 2.50996 Beta virt. eigenvalues -- 2.64965 2.71296 2.73473 2.75694 2.80639 Beta virt. eigenvalues -- 2.95388 2.98224 3.00123 3.07159 3.17333 Beta virt. eigenvalues -- 3.71385 3.79343 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -15.60488 -11.25146 -11.25142 -11.20847 -11.20747 1 1 C 1S 0.00006 0.70509 0.70504 -0.01082 -0.01083 2 2S 0.00008 0.01283 0.01264 -0.00048 -0.00041 3 3S 0.00305 -0.00529 -0.00090 0.00302 0.00244 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY -0.00010 -0.00036 -0.00051 -0.00006 0.00006 6 4PZ 0.00012 0.00057 0.00069 0.00013 -0.00001 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY -0.00215 0.00060 -0.00263 -0.00137 -0.00098 9 5PZ 0.00006 0.00228 -0.00060 -0.00132 -0.00061 10 6D 0 0.00004 0.00008 -0.00006 -0.00008 -0.00001 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00025 0.00028 0.00026 -0.00024 -0.00032 13 6D+2 0.00009 -0.00053 -0.00090 0.00014 0.00033 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 C 1S 0.00006 -0.70509 0.70504 -0.01082 0.01083 16 2S 0.00008 -0.01283 0.01264 -0.00048 0.00041 17 3S 0.00305 0.00529 -0.00090 0.00302 -0.00244 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00010 -0.00036 0.00051 0.00006 0.00006 20 4PZ 0.00012 -0.00057 0.00069 0.00013 0.00001 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00215 0.00060 0.00263 0.00137 -0.00098 23 5PZ 0.00006 -0.00228 -0.00060 -0.00132 0.00061 24 6D 0 0.00004 -0.00008 -0.00006 -0.00008 0.00001 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 -0.00025 0.00028 -0.00026 0.00024 -0.00032 27 6D+2 0.00009 0.00053 -0.00090 0.00014 -0.00033 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 3 C 1S -0.00001 0.01057 0.01054 0.70500 0.70518 30 2S -0.00005 -0.00008 0.00010 0.01286 0.01322 31 3S -0.00077 0.00183 -0.00086 -0.00569 -0.00868 32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 4PY -0.00008 0.00001 -0.00012 0.00002 0.00001 34 4PZ -0.00013 -0.00004 -0.00005 -0.00003 0.00004 35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 5PY 0.00050 0.00135 0.00056 -0.00010 0.00211 37 5PZ -0.00073 0.00177 -0.00061 -0.00127 -0.00144 38 6D 0 0.00002 -0.00020 -0.00028 0.00036 0.00044 39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 40 6D-1 -0.00007 0.00037 0.00019 -0.00021 -0.00072 41 6D+2 -0.00009 0.00019 0.00010 -0.00003 -0.00057 42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 43 4 C 1S -0.00001 -0.01057 0.01054 0.70500 -0.70518 44 2S -0.00005 0.00008 0.00010 0.01286 -0.01322 45 3S -0.00077 -0.00183 -0.00086 -0.00569 0.00868 46 4PX 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0.00000 63 5PX 0.69065 0.34532 0.34532 0.00000 64 5PY 0.37204 0.18602 0.18602 0.00000 65 5PZ 0.28653 0.14326 0.14326 0.00000 66 6D 0 0.01135 0.00567 0.00567 0.00000 67 6D+1 0.00258 0.00129 0.00129 0.00000 68 6D-1 0.01289 0.00645 0.00645 0.00000 69 6D+2 0.00580 0.00290 0.00290 0.00000 70 6D-2 0.01131 0.00566 0.00566 0.00000 71 6 H 1S 0.72873 0.36437 0.36437 0.00000 72 2S 0.09727 0.04864 0.04864 0.00000 73 3PX 0.01475 0.00738 0.00738 0.00000 74 3PY 0.00614 0.00307 0.00307 0.00000 75 3PZ 0.03764 0.01882 0.01882 0.00000 76 7 H 1S 0.75726 0.37863 0.37863 0.00000 77 2S 0.17587 0.08793 0.08793 0.00000 78 3PX 0.00723 0.00361 0.00361 0.00000 79 3PY 0.02002 0.01001 0.01001 0.00000 80 3PZ 0.00623 0.00311 0.00311 0.00000 81 8 H 1S 0.75726 0.37863 0.37863 0.00000 82 2S 0.17587 0.08793 0.08793 0.00000 83 3PX 0.00723 0.00361 0.00361 0.00000 84 3PY 0.02002 0.01001 0.01001 0.00000 85 3PZ 0.00623 0.00311 0.00311 0.00000 86 9 H 1S 0.75883 0.37942 0.37942 0.00000 87 2S 0.19669 0.09834 0.09834 0.00000 88 3PX 0.00704 0.00352 0.00352 0.00000 89 3PY 0.01057 0.00528 0.00528 0.00000 90 3PZ 0.01568 0.00784 0.00784 0.00000 91 10 H 1S 0.75883 0.37942 0.37942 0.00000 92 2S 0.19669 0.09834 0.09834 0.00000 93 3PX 0.00704 0.00352 0.00352 0.00000 94 3PY 0.01057 0.00528 0.00528 0.00000 95 3PZ 0.01568 0.00784 0.00784 0.00000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.743817 -0.149090 0.598157 -0.097280 0.440199 -0.029979 2 C -0.149090 4.743817 -0.097280 0.598157 0.440199 -0.029979 3 C 0.598157 -0.097280 4.745298 0.545627 -0.080918 0.006561 4 C -0.097280 0.598157 0.545627 4.745298 -0.080918 0.006561 5 N 0.440199 0.440199 -0.080918 -0.080918 6.147192 0.399763 6 H -0.029979 -0.029979 0.006561 0.006561 0.399763 0.540254 7 H 0.425456 0.003936 -0.029002 0.003613 -0.026503 -0.004154 8 H 0.003936 0.425456 0.003613 -0.029002 -0.026503 -0.004154 9 H -0.038642 0.008214 0.432944 -0.036708 0.003001 -0.000168 10 H 0.008214 -0.038642 -0.036708 0.432944 0.003001 -0.000168 7 8 9 10 1 C 0.425456 0.003936 -0.038642 0.008214 2 C 0.003936 0.425456 0.008214 -0.038642 3 C -0.029002 0.003613 0.432944 -0.036708 4 C 0.003613 -0.029002 -0.036708 0.432944 5 N -0.026503 -0.026503 0.003001 0.003001 6 H -0.004154 -0.004154 -0.000168 -0.000168 7 H 0.596110 -0.000167 -0.002586 -0.000101 8 H -0.000167 0.596110 -0.000101 -0.002586 9 H -0.002586 -0.000101 0.627495 -0.004653 10 H -0.000101 -0.002586 -0.004653 0.627495 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 C 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 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 N 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 C 0.095212 0.000000 2 C 0.095212 0.000000 3 C -0.088292 0.000000 4 C -0.088292 0.000000 5 N -0.218512 0.000000 6 H 0.115465 0.000000 7 H 0.033398 0.000000 8 H 0.033398 0.000000 9 H 0.011204 0.000000 10 H 0.011204 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 0.128611 0.000000 2 C 0.128611 0.000000 3 C -0.077087 0.000000 4 C -0.077087 0.000000 5 N -0.103047 0.000000 Electronic spatial extent (au): = 304.6496 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.9794 Tot= 1.9794 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1111 YY= -26.5581 ZZ= -23.5965 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0226 YY= 1.5305 ZZ= 4.4921 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 12.6232 XYY= 0.0000 XXY= 0.0000 XXZ= 2.5431 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.2491 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -37.6528 YYYY= -173.4702 ZZZZ= -147.7738 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -43.4296 XXZZ= -40.3028 YYZZ= -54.9077 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.612755759498D+02 E-N=-8.097762493618D+02 KE= 2.086390875213D+02 Symmetry A1 KE= 1.258698115334D+02 Symmetry A2 KE= 2.207469588703D+00 Symmetry B1 KE= 4.881076168769D+00 Symmetry B2 KE= 7.568073023044D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -15.604883 22.120939 2 (B2)--O -11.251455 16.026414 3 (A1)--O -11.251416 16.025435 4 (A1)--O -11.208471 16.021639 5 (B2)--O -11.207474 16.030085 6 (A1)--O -1.289181 1.811387 7 (A1)--O -1.037571 1.637990 8 (B2)--O -0.974249 1.627565 9 (A1)--O -0.788880 1.450270 10 (B2)--O -0.763734 1.441167 11 (A1)--O -0.732338 1.127942 12 (A1)--O -0.587242 1.390638 13 (B2)--O -0.578546 1.387298 14 (B1)--O -0.562751 1.177096 15 (B2)--O -0.542490 1.327836 16 (A1)--O -0.521524 1.348668 17 (B1)--O -0.340503 1.263443 18 (A2)--O -0.292903 1.103735 19 (A1)--V 0.179032 0.643103 20 (B1)--V 0.193259 1.349562 21 (A1)--V 0.230453 0.639145 22 (B2)--V 0.230823 0.570188 23 (A2)--V 0.247141 1.167825 24 (A1)--V 0.249505 0.689051 25 (B2)--V 0.256496 0.612070 26 (A1)--V 0.398985 1.188521 27 (B2)--V 0.400223 1.210972 28 (A1)--V 0.457339 1.109920 29 (B2)--V 0.477071 1.068416 30 (A1)--V 0.573094 1.379838 31 (B2)--V 0.622803 1.930439 32 (B1)--V 0.696611 1.815639 33 (A1)--V 0.697316 1.875265 34 (B2)--V 0.730901 1.994142 35 (A2)--V 0.739142 1.842389 36 (A1)--V 0.749987 2.030362 37 (B2)--V 0.763073 2.122813 38 (B1)--V 0.779217 2.021420 39 (A1)--V 0.780990 2.248985 40 (A2)--V 0.862422 2.262820 41 (A1)--V 0.878397 2.125515 42 (B2)--V 0.889267 2.161450 43 (B2)--V 0.978623 2.436771 44 (A1)--V 0.980430 2.069357 45 (A1)--V 1.004828 2.546845 46 (B1)--V 1.063629 2.860376 47 (B2)--V 1.077338 2.182520 48 (B1)--V 1.089771 1.782611 49 (B2)--V 1.131498 2.517405 50 (A1)--V 1.146304 2.129972 51 (B1)--V 1.242081 1.849279 52 (A1)--V 1.250869 2.089388 53 (B2)--V 1.279135 2.235804 54 (A2)--V 1.299312 1.955982 55 (A2)--V 1.335030 1.932439 56 (B2)--V 1.357506 2.476620 57 (B1)--V 1.374072 2.015597 58 (A1)--V 1.467212 2.442766 59 (A1)--V 1.554011 2.437958 60 (B2)--V 1.570142 2.176392 61 (A1)--V 1.699971 2.436484 62 (A2)--V 1.763926 2.257339 63 (B2)--V 1.768811 2.468898 64 (A1)--V 1.769238 2.370720 65 (B1)--V 1.798256 2.328173 66 (A1)--V 1.862779 2.551232 67 (B1)--V 1.900181 2.350741 68 (B2)--V 1.972381 3.029821 69 (B1)--V 1.993653 2.622781 70 (B2)--V 2.011695 2.854735 71 (A1)--V 2.025749 3.295996 72 (A2)--V 2.057567 2.616480 73 (B2)--V 2.080594 3.161281 74 (A1)--V 2.104128 3.195982 75 (A2)--V 2.112221 2.724959 76 (B1)--V 2.156395 2.679741 77 (B2)--V 2.197639 3.174187 78 (A1)--V 2.226871 3.519753 79 (A1)--V 2.302616 3.348018 80 (B2)--V 2.329570 3.575356 81 (A1)--V 2.489531 4.024581 82 (A2)--V 2.508050 3.082040 83 (B2)--V 2.509958 3.572969 84 (A2)--V 2.649646 3.460444 85 (B2)--V 2.712961 3.819505 86 (A1)--V 2.734729 4.226783 87 (B1)--V 2.756940 3.578150 88 (A1)--V 2.806388 4.220628 89 (B2)--V 2.953883 4.305110 90 (B2)--V 2.982236 4.584929 91 (A1)--V 3.001231 4.406581 92 (A1)--V 3.071588 4.750912 93 (B2)--V 3.173330 4.714969 94 (B2)--V 3.713851 5.117191 95 (A1)--V 3.793427 5.225429 Orbital energies and kinetic energies (beta): 1 2 1 (A1)--O -15.604883 22.120939 2 (B2)--O -11.251455 16.026414 3 (A1)--O -11.251416 16.025435 4 (A1)--O -11.208471 16.021639 5 (B2)--O -11.207474 16.030085 6 (A1)--O -1.289181 1.811387 7 (A1)--O -1.037571 1.637990 8 (B2)--O -0.974249 1.627565 9 (A1)--O -0.788880 1.450270 10 (B2)--O -0.763734 1.441167 11 (A1)--O -0.732338 1.127942 12 (A1)--O -0.587242 1.390638 13 (B2)--O -0.578546 1.387298 14 (B1)--O -0.562751 1.177096 15 (B2)--O -0.542490 1.327836 16 (A1)--O -0.521524 1.348668 17 (B1)--O -0.340503 1.263443 18 (A2)--O -0.292903 1.103735 19 (A1)--V 0.179032 0.643103 20 (B1)--V 0.193259 1.349562 21 (A1)--V 0.230453 0.639145 22 (B2)--V 0.230823 0.570188 23 (A2)--V 0.247141 1.167825 24 (A1)--V 0.249505 0.689051 25 (B2)--V 0.256496 0.612070 26 (A1)--V 0.398985 1.188521 27 (B2)--V 0.400223 1.210972 28 (A1)--V 0.457339 1.109920 29 (B2)--V 0.477071 1.068416 30 (A1)--V 0.573094 1.379838 31 (B2)--V 0.622803 1.930439 32 (B1)--V 0.696611 1.815639 33 (A1)--V 0.697316 1.875265 34 (B2)--V 0.730901 1.994142 35 (A2)--V 0.739142 1.842389 36 (A1)--V 0.749987 2.030362 37 (B2)--V 0.763073 2.122813 38 (B1)--V 0.779217 2.021420 39 (A1)--V 0.780990 2.248985 40 (A2)--V 0.862422 2.262820 41 (A1)--V 0.878397 2.125515 42 (B2)--V 0.889267 2.161450 43 (B2)--V 0.978623 2.436771 44 (A1)--V 0.980430 2.069357 45 (A1)--V 1.004828 2.546845 46 (B1)--V 1.063629 2.860376 47 (B2)--V 1.077338 2.182520 48 (B1)--V 1.089771 1.782611 49 (B2)--V 1.131498 2.517405 50 (A1)--V 1.146304 2.129972 51 (B1)--V 1.242081 1.849279 52 (A1)--V 1.250869 2.089388 53 (B2)--V 1.279135 2.235804 54 (A2)--V 1.299312 1.955982 55 (A2)--V 1.335030 1.932439 56 (B2)--V 1.357506 2.476620 57 (B1)--V 1.374072 2.015597 58 (A1)--V 1.467212 2.442766 59 (A1)--V 1.554011 2.437958 60 (B2)--V 1.570142 2.176392 61 (A1)--V 1.699971 2.436484 62 (A2)--V 1.763926 2.257339 63 (B2)--V 1.768811 2.468898 64 (A1)--V 1.769238 2.370720 65 (B1)--V 1.798256 2.328173 66 (A1)--V 1.862779 2.551232 67 (B1)--V 1.900181 2.350741 68 (B2)--V 1.972381 3.029821 69 (B1)--V 1.993653 2.622781 70 (B2)--V 2.011695 2.854735 71 (A1)--V 2.025749 3.295996 72 (A2)--V 2.057567 2.616480 73 (B2)--V 2.080594 3.161281 74 (A1)--V 2.104128 3.195982 75 (A2)--V 2.112221 2.724959 76 (B1)--V 2.156395 2.679741 77 (B2)--V 2.197639 3.174187 78 (A1)--V 2.226871 3.519753 79 (A1)--V 2.302616 3.348018 80 (B2)--V 2.329570 3.575356 81 (A1)--V 2.489531 4.024581 82 (A2)--V 2.508050 3.082040 83 (B2)--V 2.509958 3.572969 84 (A2)--V 2.649646 3.460444 85 (B2)--V 2.712961 3.819505 86 (A1)--V 2.734729 4.226783 87 (B1)--V 2.756940 3.578150 88 (A1)--V 2.806388 4.220628 89 (B2)--V 2.953883 4.305110 90 (B2)--V 2.982236 4.584929 91 (A1)--V 3.001231 4.406581 92 (A1)--V 3.071588 4.750912 93 (B2)--V 3.173330 4.714969 94 (B2)--V 3.713851 5.117191 95 (A1)--V 3.793427 5.225429 Total kinetic energy from orbitals= 2.086390875213D+02 Leave Link 601 at Wed Nov 4 01:41:43 2020, MaxMem= 33554432 cpu: 14.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-3\SP\UMP5-FC\CC-pVDZ\C4H5N1\LOOS\04-Nov-2020\0\\#p MP5/cc-pvdz pop=full unit=au\\pyrrole\\0,1\C,0,0.,1.1214568625,0.3316 701183\C,0,0.,-1.1214568625,0.3316701183\C,0,0.,0.7121077476,-0.981660 2775\C,0,0.,-0.7121077476,-0.9816602775\N,0,0.,0.,1.1162167223\H,0,0., 0.,2.1180706984\H,0,0.,2.104264756,0.7664084148\H,0,0.,-2.104264756,0. 7664084148\H,0,0.,1.3585384386,-1.8406753547\H,0,0.,-1.3585384386,-1.8 406753547\\Version=ES64L-G09RevD.01\State=1-A1\HF=-208.8286147\MP2=-20 9.5243366\MP3=-209.5492178\MP4D=-209.5666211\MP4DQ=-209.548952\MP4SDTQ =-209.5850737\MP5=-209.5808736\PUHF=-208.8286147\PMP2-0=-209.5243366\P MP3-0=-209.5492178\S2=0.\S2-1=0.\S2A=0.\RMSD=7.960e-09\PG=C02V [C2(N1H 1),SGV(C4H4)]\\@ IF NO USE IS MADE OF THE LABOR OF PAST AGES, THE WORLD MUST REMAIN ALWAYS IN THE INFANCY OF KNOWLEDGE. -- CICERO Job cpu time: 0 days 8 hours 48 minutes 26.8 seconds. File lengths (MBytes): RWF= 38344 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 4 01:41:43 2020.