Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Initial command: /apps/gaussian/g03_e01/g03/l1.exe /tmp/pbs.2444965.cx1/Gau-4050.inp -scrdir=/tmp/pbs.2444965.cx1/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 4051. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: EM64L-G03RevE.01 11-Sep-2007 31-Mar-2009 ****************************************** %chk=/work/alasoro/benzene/benz_rhf %mem=1200mb ----------------------------- #p RHF/STO-3G Pop=Full Nosymm ----------------------------- 1/38=1/1; 2/15=1,17=6,18=5,40=1/2; 3/6=3,11=1,16=1,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,32=1,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Tue Mar 31 17:26:15 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l101.exe) ----------------------- S0 Benzene D6h geometry ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 1 0. 2.46371 0. 6 0. 1.37775 0. 6 0. -1.37775 0. 6 1.19317 0.68888 0. 6 -1.19317 0.68888 0. 6 -1.19317 -0.68888 0. 6 1.19317 -0.68888 0. 1 2.13364 1.23186 0. 1 -2.13364 1.23186 0. 1 -2.13364 -1.23186 0. 1 2.13364 -1.23186 0. 1 0. -2.46371 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= 1 12 12 12 12 12 12 1 1 1 AtmWgt= 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 Atom 11 12 IAtWgt= 1 1 AtmWgt= 1.0078250 1.0078250 NucSpn= 1 1 AtZEff= 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 Leave Link 101 at Tue Mar 31 17:26:16 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.463711 0.000000 2 6 0 0.000000 1.377750 0.000000 3 6 0 0.000000 -1.377750 0.000000 4 6 0 1.193166 0.688875 0.000000 5 6 0 -1.193166 0.688875 0.000000 6 6 0 -1.193166 -0.688875 0.000000 7 6 0 1.193166 -0.688875 0.000000 8 1 0 2.133636 1.231855 0.000000 9 1 0 -2.133636 1.231855 0.000000 10 1 0 -2.133636 -1.231855 0.000000 11 1 0 2.133636 -1.231855 0.000000 12 1 0 0.000000 -2.463711 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.085961 0.000000 3 C 3.841461 2.755500 0.000000 4 C 2.138618 1.377750 2.386333 0.000000 5 C 2.138618 1.377750 2.386333 2.386332 0.000000 6 C 3.370822 2.386333 1.377750 2.755499 1.377750 7 C 3.370822 2.386333 1.377750 1.377750 2.755499 8 H 2.463711 2.138618 3.370822 1.085961 3.370822 9 H 2.463711 2.138618 3.370822 3.370822 1.085961 10 H 4.267272 3.370822 2.138618 3.841460 2.138618 11 H 4.267272 3.370822 2.138618 2.138618 3.841460 12 H 4.927422 3.841461 1.085961 3.370822 3.370822 6 7 8 9 10 6 C 0.000000 7 C 2.386332 0.000000 8 H 3.841460 2.138618 0.000000 9 H 2.138618 3.841460 4.267272 0.000000 10 H 1.085961 3.370822 4.927421 2.463710 0.000000 11 H 3.370822 1.085961 2.463710 4.927421 4.267272 12 H 2.138618 2.138618 4.267272 4.267272 2.463711 11 12 11 H 0.000000 12 H 2.463711 0.000000 Symmetry turned off by external request. Stoichiometry C6H6 Framework group D6H[3C2'(HC.CH)] Deg. of freedom 2 Full point group D6H Rotational constants (GHZ): 5.8299240 5.8299201 2.9149610 Leave Link 202 at Tue Mar 31 17:26:18 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l301.exe) Standard basis: STO-3G (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 36 basis functions, 108 primitive gaussians, 36 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.5777320948 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Mar 31 17:26:19 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/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= 36 RedAO= T NBF= 36 NBsUse= 36 1.00D-06 NBFU= 36 Leave Link 302 at Tue Mar 31 17:26:20 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 31 17:26:22 2009, MaxMem= 157286400 cpu: 0.0 (Enter /apps/gaussian/g03_e01/g03/l401.exe) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -228.273193384355 Leave Link 401 at Tue Mar 31 17:26:23 2009, MaxMem= 157286400 cpu: 0.2 (Enter /apps/gaussian/g03_e01/g03/l502.exe) Warning! Cutoffs for single-point calculations used. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 integrals in memory in canonical form, NReq= 1069479. IEnd= 22046 IEndB= 22046 NGot= 157286400 MDV= 157060202 LenX= 157060202 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: E= -227.785989083541 DIIS: error= 5.42D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -227.785989083541 IErMin= 1 ErrMin= 5.42D-02 ErrMax= 5.42D-02 EMaxC= 1.00D-01 BMatC= 1.10D-01 BMatP= 1.10D-01 IDIUse=3 WtCom= 4.58D-01 WtEn= 5.42D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.560 Goal= None Shift= 0.000 GapD= 0.560 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=1.18D-02 MaxDP=9.85D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -227.889934242564 Delta-E= -0.103945159023 Rises=F Damp=F DIIS: error= 5.01D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -227.889934242564 IErMin= 2 ErrMin= 5.01D-03 ErrMax= 5.01D-03 EMaxC= 1.00D-01 BMatC= 7.80D-04 BMatP= 1.10D-01 IDIUse=3 WtCom= 9.50D-01 WtEn= 5.01D-02 Coeff-Com: -0.112D-01 0.101D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.106D-01 0.101D+01 Gap= 0.559 Goal= None Shift= 0.000 RMSDP=9.93D-04 MaxDP=4.22D-03 DE=-1.04D-01 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -227.890671242967 Delta-E= -0.000737000403 Rises=F Damp=F DIIS: error= 6.91D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -227.890671242967 IErMin= 3 ErrMin= 6.91D-04 ErrMax= 6.91D-04 EMaxC= 1.00D-01 BMatC= 1.12D-05 BMatP= 7.80D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.91D-03 Coeff-Com: -0.467D-02-0.364D-01 0.104D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.464D-02-0.361D-01 0.104D+01 Gap= 0.559 Goal= None Shift= 0.000 RMSDP=1.44D-04 MaxDP=7.00D-04 DE=-7.37D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -227.890688615652 Delta-E= -0.000017372685 Rises=F Damp=F DIIS: error= 8.81D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -227.890688615652 IErMin= 4 ErrMin= 8.81D-05 ErrMax= 8.81D-05 EMaxC= 1.00D-01 BMatC= 2.65D-07 BMatP= 1.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.849D-03-0.294D-02-0.190D+00 0.119D+01 Coeff: 0.849D-03-0.294D-02-0.190D+00 0.119D+01 Gap= 0.559 Goal= None Shift= 0.000 RMSDP=2.87D-05 MaxDP=1.58D-04 DE=-1.74D-05 OVMax= 0.00D+00 SCF Done: E(RHF) = -227.890688616 A.U. after 4 cycles Convg = 0.2874D-04 -V/T = 2.0077 S**2 = 0.0000 KE= 2.261413739344D+02 PE=-9.420014597092D+02 EE= 2.823916650645D+02 Leave Link 502 at Tue Mar 31 17:26:25 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.02949 -11.02948 -11.02948 -11.02903 -11.02903 Alpha occ. eigenvalues -- -11.02884 -1.10198 -0.96130 -0.96130 -0.77006 Alpha occ. eigenvalues -- -0.77006 -0.66805 -0.59020 -0.56155 -0.53700 Alpha occ. eigenvalues -- -0.53700 -0.46621 -0.43362 -0.43362 -0.28567 Alpha occ. eigenvalues -- -0.28567 Alpha virt. eigenvalues -- 0.27334 0.27334 0.51568 0.57376 0.64649 Alpha virt. eigenvalues -- 0.64649 0.73304 0.75040 0.75040 0.89339 Alpha virt. eigenvalues -- 0.89339 0.91613 0.91613 1.11449 1.17739 Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -11.02949 -11.02948 -11.02948 -11.02903 -11.02903 1 1 H 1S -0.00280 0.00000 -0.00378 0.00000 -0.00398 2 2 C 1S 0.40391 0.00000 0.57224 0.00000 0.57363 3 2S 0.00913 0.00000 0.01688 0.00000 0.02539 4 2PX 0.00000 -0.00379 0.00000 -0.00396 0.00000 5 2PY 0.00150 0.00000 0.00042 0.00000 -0.00209 6 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 3 C 1S 0.40391 0.00000 -0.57224 0.00000 0.57363 8 2S 0.00913 0.00000 -0.01688 0.00000 0.02539 9 2PX 0.00000 -0.00379 0.00000 0.00396 0.00000 10 2PY -0.00150 0.00000 0.00042 0.00000 0.00209 11 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 12 4 C 1S 0.40612 0.49622 0.28725 0.49588 -0.28525 13 2S 0.00922 0.01465 0.00850 0.02196 -0.01266 14 2PX 0.00129 -0.00064 0.00182 -0.00058 0.00262 15 2PY 0.00076 0.00182 -0.00274 -0.00262 -0.00244 16 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.40612 -0.49622 0.28725 -0.49588 -0.28525 18 2S 0.00922 -0.01465 0.00850 -0.02196 -0.01266 19 2PX -0.00129 -0.00064 -0.00182 -0.00058 -0.00262 20 2PY 0.00076 -0.00182 -0.00274 0.00262 -0.00244 21 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 6 C 1S 0.40612 -0.49622 -0.28725 0.49588 -0.28525 23 2S 0.00922 -0.01465 -0.00850 0.02196 -0.01266 24 2PX -0.00129 -0.00064 0.00182 0.00058 -0.00262 25 2PY -0.00076 0.00182 -0.00274 0.00262 0.00244 26 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 7 C 1S 0.40612 0.49622 -0.28725 -0.49588 -0.28525 28 2S 0.00922 0.01465 -0.00850 -0.02196 -0.01266 29 2PX 0.00129 -0.00064 -0.00182 0.00058 0.00262 30 2PY -0.00076 -0.00182 -0.00274 -0.00262 0.00244 31 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 8 H 1S -0.00281 -0.00328 -0.00190 -0.00344 0.00198 33 9 H 1S -0.00281 0.00328 -0.00190 0.00344 0.00198 34 10 H 1S -0.00281 0.00328 0.00190 -0.00344 0.00198 35 11 H 1S -0.00281 -0.00328 0.00190 0.00344 0.00198 36 12 H 1S -0.00280 0.00000 0.00378 0.00000 -0.00398 6 7 8 9 10 O O O O O EIGENVALUES -- -11.02884 -1.10198 -0.96130 -0.96130 -0.77006 1 1 H 1S -0.00292 0.04517 0.00000 0.10639 0.00000 2 2 C 1S 0.40580 -0.10509 0.00000 -0.14740 0.00000 3 2S 0.02141 0.26205 0.00000 0.39348 0.00000 4 2PX 0.00000 0.00000 0.13298 0.00000 0.23709 5 2PY -0.00258 -0.06446 0.00000 -0.03104 0.00000 6 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 3 C 1S -0.40580 -0.10509 0.00000 0.14740 0.00000 8 2S -0.02141 0.26205 0.00000 -0.39348 0.00000 9 2PX 0.00000 0.00000 0.13298 0.00000 -0.23709 10 2PY -0.00258 0.06446 0.00000 -0.03104 0.00000 11 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 12 4 C 1S -0.40420 -0.10509 -0.12765 -0.07370 -0.09894 13 2S -0.02136 0.26205 0.34076 0.19674 0.28889 14 2PX 0.00224 -0.05582 0.00996 -0.07102 0.00174 15 2PY 0.00129 -0.03223 -0.07102 0.09197 0.13789 16 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S -0.40420 -0.10509 0.12765 -0.07370 0.09894 18 2S -0.02136 0.26205 -0.34076 0.19674 -0.28889 19 2PX -0.00224 0.05582 0.00996 0.07102 0.00174 20 2PY 0.00129 -0.03223 0.07102 0.09197 -0.13789 21 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 6 C 1S 0.40420 -0.10509 0.12765 0.07370 -0.09894 23 2S 0.02136 0.26205 -0.34076 -0.19674 0.28889 24 2PX 0.00224 0.05582 0.00996 -0.07102 -0.00174 25 2PY 0.00129 0.03223 -0.07102 0.09197 -0.13789 26 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 7 C 1S 0.40420 -0.10509 -0.12765 0.07370 0.09894 28 2S 0.02136 0.26205 0.34076 -0.19674 -0.28889 29 2PX -0.00224 -0.05582 0.00996 0.07102 -0.00174 30 2PY 0.00129 0.03223 0.07102 0.09197 0.13789 31 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 8 H 1S 0.00291 0.04517 0.09213 0.05319 0.15122 33 9 H 1S 0.00291 0.04517 -0.09213 0.05319 -0.15122 34 10 H 1S -0.00291 0.04517 -0.09213 -0.05319 0.15122 35 11 H 1S -0.00291 0.04517 0.09213 -0.05319 -0.15122 36 12 H 1S 0.00292 0.04517 0.00000 -0.10639 0.00000 11 12 13 14 15 O O O O O EIGENVALUES -- -0.77006 -0.66805 -0.59020 -0.56155 -0.53700 1 1 H 1S 0.17461 0.17420 -0.23323 0.00000 0.00000 2 2 C 1S -0.11425 -0.01006 0.06486 0.00000 0.00000 3 2S 0.33358 0.04155 -0.21819 0.00000 0.00000 4 2PX 0.00000 0.00000 0.00000 0.33220 -0.10035 5 2PY 0.08135 0.23354 -0.16531 0.00000 0.00000 6 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 3 C 1S -0.11425 -0.01006 -0.06486 0.00000 0.00000 8 2S 0.33358 0.04155 0.21819 0.00000 0.00000 9 2PX 0.00000 0.00000 0.00000 0.33220 -0.10035 10 2PY -0.08135 -0.23354 -0.16531 0.00000 0.00000 11 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 12 4 C 1S 0.05712 -0.01006 -0.06486 0.00000 0.02281 13 2S -0.16679 0.04155 0.21819 0.00000 -0.06986 14 2PX -0.13789 0.20225 0.14317 -0.16610 0.25282 15 2PY 0.15748 0.11677 0.08266 0.28770 0.20390 16 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.05712 -0.01006 -0.06486 0.00000 -0.02281 18 2S -0.16679 0.04155 0.21819 0.00000 0.06986 19 2PX 0.13789 -0.20225 -0.14317 -0.16610 0.25282 20 2PY 0.15748 0.11677 0.08266 -0.28770 -0.20390 21 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 6 C 1S 0.05712 -0.01006 0.06486 0.00000 -0.02281 23 2S -0.16679 0.04155 -0.21819 0.00000 0.06986 24 2PX 0.13789 -0.20225 0.14317 -0.16610 0.25282 25 2PY -0.15748 -0.11677 0.08266 0.28770 0.20390 26 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 7 C 1S 0.05712 -0.01006 0.06486 0.00000 0.02281 28 2S -0.16679 0.04155 -0.21819 0.00000 -0.06986 29 2PX -0.13789 0.20225 -0.14317 -0.16610 0.25282 30 2PY -0.15748 -0.11677 0.08266 -0.28770 -0.20390 31 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 8 H 1S -0.08730 0.17420 0.23323 0.00000 0.24486 33 9 H 1S -0.08730 0.17420 0.23323 0.00000 -0.24486 34 10 H 1S -0.08730 0.17420 -0.23323 0.00000 -0.24486 35 11 H 1S -0.08730 0.17420 -0.23323 0.00000 0.24486 36 12 H 1S 0.17461 0.17420 0.23323 0.00000 0.00000 16 17 18 19 20 O O O O O EIGENVALUES -- -0.53700 -0.46621 -0.43362 -0.43362 -0.28567 1 1 H 1S 0.28274 0.00000 0.00000 -0.30173 0.00000 2 2 C 1S 0.02634 0.00000 0.00000 -0.00695 0.00000 3 2S -0.08066 0.00000 0.00000 0.01155 0.00000 4 2PX 0.00000 0.00000 0.33160 0.00000 0.00000 5 2PY 0.37054 0.00000 0.00000 -0.28417 0.00000 6 2PZ 0.00000 0.33226 0.00000 0.00000 0.00000 7 3 C 1S -0.02634 0.00000 0.00000 -0.00695 0.00000 8 2S 0.08066 0.00000 0.00000 0.01155 0.00000 9 2PX 0.00000 0.00000 -0.33160 0.00000 0.00000 10 2PY 0.37054 0.00000 0.00000 0.28417 0.00000 11 2PZ 0.00000 0.33226 0.00000 0.00000 0.00000 12 4 C 1S 0.01317 0.00000 -0.00602 0.00347 0.00000 13 2S -0.04033 0.00000 0.01000 -0.00577 0.00000 14 2PX 0.20390 0.00000 -0.29603 -0.02054 0.00000 15 2PY 0.01737 0.00000 0.02054 0.31974 0.00000 16 2PZ 0.00000 0.33226 0.00000 0.00000 0.45968 17 5 C 1S 0.01317 0.00000 0.00602 0.00347 0.00000 18 2S -0.04033 0.00000 -0.01000 -0.00577 0.00000 19 2PX -0.20390 0.00000 -0.29603 0.02054 0.00000 20 2PY 0.01737 0.00000 -0.02054 0.31974 0.00000 21 2PZ 0.00000 0.33226 0.00000 0.00000 -0.45968 22 6 C 1S -0.01317 0.00000 -0.00602 0.00347 0.00000 23 2S 0.04033 0.00000 0.01000 -0.00577 0.00000 24 2PX 0.20390 0.00000 0.29603 0.02054 0.00000 25 2PY 0.01737 0.00000 -0.02054 -0.31974 0.00000 26 2PZ 0.00000 0.33226 0.00000 0.00000 -0.45968 27 7 C 1S -0.01317 0.00000 0.00602 0.00347 0.00000 28 2S 0.04033 0.00000 -0.01000 -0.00577 0.00000 29 2PX -0.20390 0.00000 0.29603 -0.02054 0.00000 30 2PY 0.01737 0.00000 0.02054 -0.31974 0.00000 31 2PZ 0.00000 0.33226 0.00000 0.00000 0.45968 32 8 H 1S 0.14137 0.00000 -0.26130 0.15086 0.00000 33 9 H 1S 0.14137 0.00000 0.26130 0.15086 0.00000 34 10 H 1S -0.14137 0.00000 -0.26130 0.15086 0.00000 35 11 H 1S -0.14137 0.00000 0.26130 0.15086 0.00000 36 12 H 1S -0.28274 0.00000 0.00000 -0.30173 0.00000 21 22 23 24 25 O V V V V EIGENVALUES -- -0.28567 0.27334 0.27334 0.51568 0.57376 1 1 H 1S 0.00000 0.00000 0.00000 0.00000 0.51097 2 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.05255 3 2S 0.00000 0.00000 0.00000 0.00000 -0.33328 4 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PY 0.00000 0.00000 0.00000 0.00000 -0.31329 6 2PZ 0.53080 0.00000 0.66147 0.52687 0.00000 7 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.05255 8 2S 0.00000 0.00000 0.00000 0.00000 -0.33328 9 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 2PY 0.00000 0.00000 0.00000 0.00000 0.31329 11 2PZ -0.53080 0.00000 0.66147 -0.52687 0.00000 12 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.05255 13 2S 0.00000 0.00000 0.00000 0.00000 -0.33328 14 2PX 0.00000 0.00000 0.00000 0.00000 -0.27132 15 2PY 0.00000 0.00000 0.00000 0.00000 -0.15664 16 2PZ 0.26540 0.57285 -0.33073 -0.52687 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.05255 18 2S 0.00000 0.00000 0.00000 0.00000 -0.33328 19 2PX 0.00000 0.00000 0.00000 0.00000 0.27132 20 2PY 0.00000 0.00000 0.00000 0.00000 -0.15664 21 2PZ 0.26540 -0.57285 -0.33073 -0.52687 0.00000 22 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.05255 23 2S 0.00000 0.00000 0.00000 0.00000 -0.33328 24 2PX 0.00000 0.00000 0.00000 0.00000 0.27132 25 2PY 0.00000 0.00000 0.00000 0.00000 0.15664 26 2PZ -0.26540 0.57285 -0.33073 0.52687 0.00000 27 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.05255 28 2S 0.00000 0.00000 0.00000 0.00000 -0.33328 29 2PX 0.00000 0.00000 0.00000 0.00000 -0.27132 30 2PY 0.00000 0.00000 0.00000 0.00000 0.15664 31 2PZ -0.26540 -0.57285 -0.33073 0.52687 0.00000 32 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.51097 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.51097 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.51097 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.51097 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.51097 26 27 28 29 30 V V V V V EIGENVALUES -- 0.64649 0.64649 0.73304 0.75040 0.75040 1 1 H 1S 0.00000 0.65992 0.45813 0.00000 -0.50963 2 2 C 1S 0.00000 0.03177 0.11851 0.00000 -0.16082 3 2S 0.00000 -0.20496 -0.75047 0.00000 1.05475 4 2PX -0.30923 0.00000 0.00000 -0.41714 0.00000 5 2PY 0.00000 -0.55631 -0.08512 0.00000 0.01854 6 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 3 C 1S 0.00000 -0.03177 -0.11851 0.00000 -0.16082 8 2S 0.00000 0.20496 0.75047 0.00000 1.05475 9 2PX -0.30923 0.00000 0.00000 0.41714 0.00000 10 2PY 0.00000 -0.55631 -0.08512 0.00000 -0.01854 11 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 12 4 C 1S 0.02752 0.01589 -0.11851 -0.13927 0.08041 13 2S -0.17750 -0.10248 0.75047 0.91344 -0.52737 14 2PX -0.49454 -0.10699 0.07372 0.11819 0.17260 15 2PY -0.10699 -0.37100 0.04256 -0.17260 -0.31749 16 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S -0.02752 0.01589 -0.11851 0.13927 0.08041 18 2S 0.17750 -0.10248 0.75047 -0.91344 -0.52737 19 2PX -0.49454 0.10699 -0.07372 0.11819 -0.17260 20 2PY 0.10699 -0.37100 0.04256 0.17260 -0.31749 21 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 6 C 1S -0.02752 -0.01589 0.11851 -0.13927 0.08041 23 2S 0.17750 0.10248 -0.75047 0.91344 -0.52737 24 2PX -0.49454 -0.10699 0.07372 -0.11819 -0.17260 25 2PY -0.10699 -0.37100 0.04256 0.17260 0.31749 26 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 7 C 1S 0.02752 -0.01589 0.11851 0.13927 0.08041 28 2S -0.17750 0.10248 -0.75047 -0.91344 -0.52737 29 2PX -0.49454 0.10699 -0.07372 -0.11819 0.17260 30 2PY 0.10699 -0.37100 0.04256 -0.17260 0.31749 31 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 8 H 1S 0.57151 0.32996 -0.45813 -0.44135 0.25482 33 9 H 1S -0.57151 0.32996 -0.45813 0.44135 0.25482 34 10 H 1S -0.57151 -0.32996 0.45813 -0.44135 0.25482 35 11 H 1S 0.57151 -0.32996 0.45813 0.44135 0.25482 36 12 H 1S 0.00000 -0.65992 -0.45813 0.00000 -0.50963 31 32 33 34 35 V V V V V EIGENVALUES -- 0.89339 0.89339 0.91613 0.91613 1.11449 1 1 H 1S 0.00000 -0.51676 -0.29198 0.00000 0.00000 2 2 C 1S 0.00000 0.04134 -0.09506 0.00000 0.00000 3 2S 0.00000 -0.30487 0.69678 0.00000 0.00000 4 2PX 0.26262 0.00000 0.00000 0.85707 0.77050 5 2PY 0.00000 0.81707 0.06012 0.00000 0.00000 6 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 3 C 1S 0.00000 0.04134 0.09506 0.00000 0.00000 8 2S 0.00000 -0.30487 -0.69678 0.00000 0.00000 9 2PX -0.26262 0.00000 0.00000 0.85707 -0.77050 10 2PY 0.00000 -0.81707 0.06012 0.00000 0.00000 11 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 12 4 C 1S 0.03580 -0.02067 -0.04753 0.08233 0.00000 13 2S -0.26402 0.15244 0.34839 -0.60342 0.00000 14 2PX 0.54715 -0.46752 0.39715 0.16918 0.38525 15 2PY 0.46752 -0.00730 -0.62778 -0.39715 -0.66727 16 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S -0.03580 -0.02067 -0.04753 -0.08233 0.00000 18 2S 0.26402 0.15244 0.34839 0.60342 0.00000 19 2PX 0.54715 0.46752 -0.39715 0.16918 0.38525 20 2PY -0.46752 -0.00730 -0.62778 0.39715 0.66727 21 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 6 C 1S 0.03580 -0.02067 0.04753 -0.08233 0.00000 23 2S -0.26402 0.15244 -0.34839 0.60342 0.00000 24 2PX -0.54715 0.46752 0.39715 0.16918 -0.38525 25 2PY -0.46752 0.00730 -0.62778 -0.39715 0.66727 26 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 7 C 1S -0.03580 -0.02067 0.04753 0.08233 0.00000 28 2S 0.26402 0.15244 -0.34839 -0.60342 0.00000 29 2PX -0.54715 -0.46752 -0.39715 0.16918 -0.38525 30 2PY 0.46752 0.00730 -0.62778 0.39715 -0.66727 31 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 8 H 1S -0.44753 0.25838 -0.14599 0.25286 0.00000 33 9 H 1S 0.44753 0.25838 -0.14599 -0.25286 0.00000 34 10 H 1S -0.44753 0.25838 0.14599 -0.25286 0.00000 35 11 H 1S 0.44753 0.25838 0.14599 0.25286 0.00000 36 12 H 1S 0.00000 -0.51676 0.29198 0.00000 0.00000 36 V EIGENVALUES -- 1.17739 1 1 H 1S -0.26256 2 2 C 1S 0.06592 3 2S -0.51255 4 2PX 0.00000 5 2PY 0.68144 6 2PZ 0.00000 7 3 C 1S -0.06592 8 2S 0.51255 9 2PX 0.00000 10 2PY 0.68144 11 2PZ 0.00000 12 4 C 1S -0.06592 13 2S 0.51255 14 2PX -0.59015 15 2PY -0.34072 16 2PZ 0.00000 17 5 C 1S -0.06592 18 2S 0.51255 19 2PX 0.59015 20 2PY -0.34072 21 2PZ 0.00000 22 6 C 1S 0.06592 23 2S -0.51255 24 2PX -0.59015 25 2PY -0.34072 26 2PZ 0.00000 27 7 C 1S 0.06592 28 2S -0.51255 29 2PX 0.59015 30 2PY -0.34072 31 2PZ 0.00000 32 8 H 1S 0.26256 33 9 H 1S 0.26256 34 10 H 1S -0.26256 35 11 H 1S -0.26256 36 12 H 1S 0.26256 DENSITY MATRIX. 1 2 3 4 5 1 1 H 1S 0.59923 2 2 C 1S -0.10894 2.07039 3 2S 0.28705 -0.20766 0.78444 4 2PX 0.00000 0.00000 0.00000 0.60862 5 2PY 0.55550 -0.00136 0.02109 0.00000 0.62335 6 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 3 C 1S -0.00211 -0.00462 0.01605 0.00000 -0.01257 8 2S 0.00779 0.01605 -0.05430 0.00000 0.04543 9 2PX 0.00000 0.00000 0.00000 -0.05611 0.00000 10 2PY 0.00461 0.01257 -0.04543 0.00000 0.03905 11 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 12 4 C 1S 0.02706 0.02471 -0.06423 -0.09712 0.05669 13 2S -0.09923 -0.06423 0.09440 0.24798 -0.15228 14 2PX 0.06301 0.09765 -0.25587 -0.35394 0.19906 15 2PY -0.10932 -0.05577 0.13862 0.21035 -0.11756 16 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.02706 0.02471 -0.06423 0.09712 0.05669 18 2S -0.09923 -0.06423 0.09440 -0.24798 -0.15228 19 2PX -0.06301 -0.09765 0.25587 -0.35394 -0.19906 20 2PY -0.10932 -0.05577 0.13862 -0.21035 -0.11756 21 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 6 C 1S -0.01735 -0.00471 0.01464 -0.01254 -0.01952 23 2S 0.06610 0.01464 -0.03659 0.03891 0.07597 24 2PX 0.00375 0.01064 -0.04634 0.03705 0.01728 25 2PY 0.09102 0.02062 -0.07168 0.05230 0.07722 26 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 7 C 1S -0.01735 -0.00471 0.01464 0.01254 -0.01952 28 2S 0.06610 0.01464 -0.03659 -0.03891 0.07597 29 2PX -0.00375 -0.01064 0.04634 0.03705 -0.01728 30 2PY 0.09102 0.02062 -0.07168 -0.05230 0.07722 31 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 8 H 1S -0.07430 0.02706 -0.09923 -0.12618 -0.00009 33 9 H 1S -0.07430 0.02706 -0.09923 0.12618 -0.00009 34 10 H 1S -0.03922 -0.01735 0.06609 -0.07695 -0.04876 35 11 H 1S -0.03922 -0.01735 0.06609 0.07695 -0.04876 36 12 H 1S 0.01651 -0.00211 0.00779 0.00000 -0.00461 6 7 8 9 10 6 2PZ 0.78428 7 3 C 1S 0.00000 2.07039 8 2S 0.00000 -0.20766 0.78444 9 2PX 0.00000 0.00000 0.00000 0.60862 10 2PY 0.00000 0.00136 -0.02109 0.00000 0.62335 11 2PZ -0.34270 0.00000 0.00000 0.00000 0.00000 12 4 C 1S 0.00000 -0.00471 0.01464 0.01254 0.01952 13 2S 0.00000 0.01464 -0.03659 -0.03891 -0.07597 14 2PX 0.00000 -0.01064 0.04634 0.03705 0.01728 15 2PY 0.00000 -0.02062 0.07168 0.05230 0.07722 16 2PZ 0.50253 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 -0.00471 0.01464 -0.01254 0.01952 18 2S 0.00000 0.01464 -0.03659 0.03891 -0.07597 19 2PX 0.00000 0.01064 -0.04634 0.03705 -0.01728 20 2PY 0.00000 -0.02062 0.07168 -0.05230 0.07722 21 2PZ 0.50253 0.00000 0.00000 0.00000 0.00000 22 6 C 1S 0.00000 0.02471 -0.06423 0.09712 -0.05669 23 2S 0.00000 -0.06423 0.09440 -0.24798 0.15228 24 2PX 0.00000 -0.09765 0.25587 -0.35394 0.19906 25 2PY 0.00000 0.05577 -0.13862 0.21035 -0.11756 26 2PZ -0.06095 0.00000 0.00000 0.00000 0.00000 27 7 C 1S 0.00000 0.02471 -0.06423 -0.09712 -0.05669 28 2S 0.00000 -0.06423 0.09440 0.24798 0.15228 29 2PX 0.00000 0.09765 -0.25587 -0.35394 -0.19906 30 2PY 0.00000 0.05577 -0.13862 -0.21035 -0.11756 31 2PZ -0.06095 0.00000 0.00000 0.00000 0.00000 32 8 H 1S 0.00000 -0.01735 0.06609 0.07695 0.04876 33 9 H 1S 0.00000 -0.01735 0.06609 -0.07695 0.04876 34 10 H 1S 0.00000 0.02706 -0.09923 0.12618 0.00009 35 11 H 1S 0.00000 0.02706 -0.09923 -0.12618 0.00009 36 12 H 1S 0.00000 -0.10894 0.28705 0.00000 -0.55550 11 12 13 14 15 11 2PZ 0.78428 12 4 C 1S 0.00000 2.07039 13 2S 0.00000 -0.20766 0.78444 14 2PX 0.00000 -0.00118 0.01827 0.61967 15 2PY 0.00000 -0.00068 0.01055 0.00638 0.61231 16 2PZ -0.06095 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 -0.00471 0.01464 -0.02318 0.00110 18 2S 0.00000 0.01464 -0.03659 0.08525 0.00429 19 2PX 0.00000 0.02318 -0.08525 0.09731 -0.01751 20 2PY 0.00000 0.00110 0.00429 0.01751 0.01696 21 2PZ -0.06095 0.00000 0.00000 0.00000 0.00000 22 6 C 1S 0.00000 -0.00462 0.01605 -0.01089 -0.00629 23 2S 0.00000 0.01605 -0.05430 0.03934 0.02271 24 2PX 0.00000 0.01089 -0.03934 0.01526 0.04121 25 2PY 0.00000 0.00629 -0.02271 0.04121 -0.03232 26 2PZ 0.50253 0.00000 0.00000 0.00000 0.00000 27 7 C 1S 0.00000 0.02471 -0.06423 0.00053 0.11246 28 2S 0.00000 -0.06423 0.09440 -0.00789 -0.29090 29 2PX 0.00000 0.00053 -0.00789 0.00062 -0.00564 30 2PY 0.00000 -0.11246 0.29090 0.00564 -0.47213 31 2PZ 0.50253 0.00000 0.00000 0.00000 0.00000 32 8 H 1S 0.00000 -0.10894 0.28705 0.48108 0.27775 33 9 H 1S 0.00000 -0.01735 0.06610 -0.08070 0.04226 34 10 H 1S 0.00000 -0.00211 0.00779 -0.00399 -0.00231 35 11 H 1S 0.00000 0.02706 -0.09923 -0.06317 0.10923 36 12 H 1S 0.00000 -0.01735 0.06610 -0.00375 -0.09102 16 17 18 19 20 16 2PZ 0.78428 17 5 C 1S 0.00000 2.07039 18 2S 0.00000 -0.20766 0.78444 19 2PX 0.00000 0.00118 -0.01827 0.61967 20 2PY 0.00000 -0.00068 0.01055 -0.00638 0.61231 21 2PZ -0.06095 0.00000 0.00000 0.00000 0.00000 22 6 C 1S 0.00000 0.02471 -0.06423 -0.00053 0.11246 23 2S 0.00000 -0.06423 0.09440 0.00789 -0.29090 24 2PX 0.00000 -0.00053 0.00789 0.00062 0.00564 25 2PY 0.00000 -0.11246 0.29090 -0.00564 -0.47213 26 2PZ -0.34270 0.00000 0.00000 0.00000 0.00000 27 7 C 1S 0.00000 -0.00462 0.01605 0.01089 -0.00629 28 2S 0.00000 0.01605 -0.05430 -0.03934 0.02271 29 2PX 0.00000 -0.01089 0.03934 0.01526 -0.04121 30 2PY 0.00000 0.00629 -0.02271 -0.04121 -0.03232 31 2PZ 0.50253 0.00000 0.00000 0.00000 0.00000 32 8 H 1S 0.00000 -0.01735 0.06610 0.08070 0.04226 33 9 H 1S 0.00000 -0.10894 0.28705 -0.48108 0.27775 34 10 H 1S 0.00000 0.02706 -0.09923 0.06317 0.10923 35 11 H 1S 0.00000 -0.00211 0.00779 0.00399 -0.00231 36 12 H 1S 0.00000 -0.01735 0.06610 0.00375 -0.09102 21 22 23 24 25 21 2PZ 0.78428 22 6 C 1S 0.00000 2.07039 23 2S 0.00000 -0.20766 0.78444 24 2PX 0.00000 0.00118 -0.01827 0.61967 25 2PY 0.00000 0.00068 -0.01055 0.00638 0.61231 26 2PZ 0.50253 0.00000 0.00000 0.00000 0.00000 27 7 C 1S 0.00000 -0.00471 0.01464 0.02318 -0.00110 28 2S 0.00000 0.01464 -0.03659 -0.08525 -0.00429 29 2PX 0.00000 -0.02318 0.08525 0.09731 -0.01751 30 2PY 0.00000 -0.00110 -0.00429 0.01751 0.01696 31 2PZ -0.34270 0.00000 0.00000 0.00000 0.00000 32 8 H 1S 0.00000 -0.00211 0.00779 0.00399 0.00231 33 9 H 1S 0.00000 0.02706 -0.09923 0.06317 -0.10923 34 10 H 1S 0.00000 -0.10894 0.28705 -0.48108 -0.27775 35 11 H 1S 0.00000 -0.01735 0.06610 0.08070 -0.04226 36 12 H 1S 0.00000 0.02706 -0.09923 -0.06301 0.10932 26 27 28 29 30 26 2PZ 0.78428 27 7 C 1S 0.00000 2.07039 28 2S 0.00000 -0.20766 0.78444 29 2PX 0.00000 -0.00118 0.01827 0.61967 30 2PY 0.00000 0.00068 -0.01055 -0.00638 0.61231 31 2PZ -0.06095 0.00000 0.00000 0.00000 0.00000 32 8 H 1S 0.00000 0.02706 -0.09923 -0.06317 -0.10923 33 9 H 1S 0.00000 -0.00211 0.00779 -0.00399 0.00231 34 10 H 1S 0.00000 -0.01735 0.06610 -0.08070 -0.04226 35 11 H 1S 0.00000 -0.10894 0.28705 0.48108 -0.27775 36 12 H 1S 0.00000 0.02706 -0.09923 0.06301 0.10932 31 32 33 34 35 31 2PZ 0.78428 32 8 H 1S 0.00000 0.59923 33 9 H 1S 0.00000 -0.03922 0.59923 34 10 H 1S 0.00000 0.01651 -0.07430 0.59923 35 11 H 1S 0.00000 -0.07430 0.01651 -0.03922 0.59923 36 12 H 1S 0.00000 -0.03922 -0.03922 -0.07430 -0.07430 36 36 12 H 1S 0.59923 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.59923 2 2 C 1S -0.00685 2.07039 3 2S 0.14154 -0.05157 0.78444 4 2PX 0.00000 0.00000 0.00000 0.60862 5 2PY 0.26034 0.00000 0.00000 0.00000 0.62335 6 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 3 C 1S 0.00000 0.00000 0.00001 0.00000 0.00002 8 2S 0.00002 0.00001 -0.00155 0.00000 -0.00207 9 2PX 0.00000 0.00000 0.00000 -0.00062 0.00000 10 2PY 0.00002 0.00002 -0.00207 0.00000 -0.00263 11 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 12 4 C 1S 0.00015 0.00000 -0.00254 -0.00552 -0.00186 13 2S -0.00996 -0.00254 0.03548 0.08503 0.03015 14 2PX -0.00453 -0.00555 0.08773 0.06757 0.04743 15 2PY -0.01170 -0.00183 0.02744 0.05012 -0.00990 16 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00015 0.00000 -0.00254 -0.00552 -0.00186 18 2S -0.00996 -0.00254 0.03548 0.08503 0.03015 19 2PX -0.00453 -0.00555 0.08773 0.06757 0.04743 20 2PY -0.01170 -0.00183 0.02744 0.05012 -0.00990 21 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 6 C 1S 0.00000 0.00000 0.00003 0.00003 0.00008 23 2S 0.00047 0.00003 -0.00239 -0.00185 -0.00627 24 2PX 0.00002 0.00002 -0.00221 -0.00041 -0.00115 25 2PY 0.00100 0.00008 -0.00592 -0.00349 -0.00679 26 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 7 C 1S 0.00000 0.00000 0.00003 0.00003 0.00008 28 2S 0.00047 0.00003 -0.00239 -0.00185 -0.00627 29 2PX 0.00002 0.00002 -0.00221 -0.00041 -0.00115 30 2PY 0.00100 0.00008 -0.00592 -0.00349 -0.00679 31 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 8 H 1S -0.00394 0.00015 -0.00996 -0.01623 0.00000 33 9 H 1S -0.00394 0.00015 -0.00996 -0.01623 0.00000 34 10 H 1S -0.00003 0.00000 0.00047 0.00057 0.00044 35 11 H 1S -0.00003 0.00000 0.00047 0.00057 0.00044 36 12 H 1S 0.00000 0.00000 0.00002 0.00000 0.00002 6 7 8 9 10 6 2PZ 0.78428 7 3 C 1S 0.00000 2.07039 8 2S 0.00000 -0.05157 0.78444 9 2PX 0.00000 0.00000 0.00000 0.60862 10 2PY 0.00000 0.00000 0.00000 0.00000 0.62335 11 2PZ -0.00381 0.00000 0.00000 0.00000 0.00000 12 4 C 1S 0.00000 0.00000 0.00003 0.00003 0.00008 13 2S 0.00000 0.00003 -0.00239 -0.00185 -0.00627 14 2PX 0.00000 0.00002 -0.00221 -0.00041 -0.00115 15 2PY 0.00000 0.00008 -0.00592 -0.00349 -0.00679 16 2PZ 0.11145 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00003 0.00003 0.00008 18 2S 0.00000 0.00003 -0.00239 -0.00185 -0.00627 19 2PX 0.00000 0.00002 -0.00221 -0.00041 -0.00115 20 2PY 0.00000 0.00008 -0.00592 -0.00349 -0.00679 21 2PZ 0.11145 0.00000 0.00000 0.00000 0.00000 22 6 C 1S 0.00000 0.00000 -0.00254 -0.00552 -0.00186 23 2S 0.00000 -0.00254 0.03548 0.08503 0.03015 24 2PX 0.00000 -0.00555 0.08773 0.06757 0.04743 25 2PY 0.00000 -0.00183 0.02744 0.05012 -0.00990 26 2PZ -0.00168 0.00000 0.00000 0.00000 0.00000 27 7 C 1S 0.00000 0.00000 -0.00254 -0.00552 -0.00186 28 2S 0.00000 -0.00254 0.03548 0.08503 0.03015 29 2PX 0.00000 -0.00555 0.08773 0.06757 0.04743 30 2PY 0.00000 -0.00183 0.02744 0.05012 -0.00990 31 2PZ -0.00168 0.00000 0.00000 0.00000 0.00000 32 8 H 1S 0.00000 0.00000 0.00047 0.00057 0.00044 33 9 H 1S 0.00000 0.00000 0.00047 0.00057 0.00044 34 10 H 1S 0.00000 0.00015 -0.00996 -0.01623 0.00000 35 11 H 1S 0.00000 0.00015 -0.00996 -0.01623 0.00000 36 12 H 1S 0.00000 -0.00685 0.14154 0.00000 0.26034 11 12 13 14 15 11 2PZ 0.78428 12 4 C 1S 0.00000 2.07039 13 2S 0.00000 -0.05157 0.78444 14 2PX 0.00000 0.00000 0.00000 0.61967 15 2PY 0.00000 0.00000 0.00000 0.00000 0.61231 16 2PZ -0.00168 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00003 0.00011 0.00000 18 2S 0.00000 0.00003 -0.00239 -0.00812 0.00000 19 2PX 0.00000 0.00011 -0.00812 -0.01231 0.00000 20 2PY 0.00000 0.00000 0.00000 0.00000 0.00047 21 2PZ -0.00168 0.00000 0.00000 0.00000 0.00000 22 6 C 1S 0.00000 0.00000 0.00001 0.00001 0.00000 23 2S 0.00000 0.00001 -0.00155 -0.00155 -0.00052 24 2PX 0.00000 0.00001 -0.00155 -0.00073 -0.00140 25 2PY 0.00000 0.00000 -0.00052 -0.00140 0.00028 26 2PZ 0.11145 0.00000 0.00000 0.00000 0.00000 27 7 C 1S 0.00000 0.00000 -0.00254 0.00000 -0.00737 28 2S 0.00000 -0.00254 0.03548 0.00000 0.11517 29 2PX 0.00000 0.00000 0.00000 0.00014 0.00000 30 2PY 0.00000 -0.00737 0.11517 0.00000 0.15508 31 2PZ 0.11145 0.00000 0.00000 0.00000 0.00000 32 8 H 1S 0.00000 -0.00685 0.14154 0.19525 0.06508 33 9 H 1S 0.00000 0.00000 0.00047 0.00094 0.00008 34 10 H 1S 0.00000 0.00000 0.00002 0.00001 0.00000 35 11 H 1S 0.00000 0.00015 -0.00996 -0.00358 -0.01265 36 12 H 1S 0.00000 0.00000 0.00047 0.00002 0.00100 16 17 18 19 20 16 2PZ 0.78428 17 5 C 1S 0.00000 2.07039 18 2S 0.00000 -0.05157 0.78444 19 2PX 0.00000 0.00000 0.00000 0.61967 20 2PY 0.00000 0.00000 0.00000 0.00000 0.61231 21 2PZ -0.00168 0.00000 0.00000 0.00000 0.00000 22 6 C 1S 0.00000 0.00000 -0.00254 0.00000 -0.00737 23 2S 0.00000 -0.00254 0.03548 0.00000 0.11517 24 2PX 0.00000 0.00000 0.00000 0.00014 0.00000 25 2PY 0.00000 -0.00737 0.11517 0.00000 0.15508 26 2PZ -0.00381 0.00000 0.00000 0.00000 0.00000 27 7 C 1S 0.00000 0.00000 0.00001 0.00001 0.00000 28 2S 0.00000 0.00001 -0.00155 -0.00155 -0.00052 29 2PX 0.00000 0.00001 -0.00155 -0.00073 -0.00140 30 2PY 0.00000 0.00000 -0.00052 -0.00140 0.00028 31 2PZ 0.11145 0.00000 0.00000 0.00000 0.00000 32 8 H 1S 0.00000 0.00000 0.00047 0.00094 0.00008 33 9 H 1S 0.00000 -0.00685 0.14154 0.19525 0.06508 34 10 H 1S 0.00000 0.00015 -0.00996 -0.00358 -0.01265 35 11 H 1S 0.00000 0.00000 0.00002 0.00001 0.00000 36 12 H 1S 0.00000 0.00000 0.00047 0.00002 0.00100 21 22 23 24 25 21 2PZ 0.78428 22 6 C 1S 0.00000 2.07039 23 2S 0.00000 -0.05157 0.78444 24 2PX 0.00000 0.00000 0.00000 0.61967 25 2PY 0.00000 0.00000 0.00000 0.00000 0.61231 26 2PZ 0.11145 0.00000 0.00000 0.00000 0.00000 27 7 C 1S 0.00000 0.00000 0.00003 0.00011 0.00000 28 2S 0.00000 0.00003 -0.00239 -0.00812 0.00000 29 2PX 0.00000 0.00011 -0.00812 -0.01231 0.00000 30 2PY 0.00000 0.00000 0.00000 0.00000 0.00047 31 2PZ -0.00381 0.00000 0.00000 0.00000 0.00000 32 8 H 1S 0.00000 0.00000 0.00002 0.00001 0.00000 33 9 H 1S 0.00000 0.00015 -0.00996 -0.00358 -0.01265 34 10 H 1S 0.00000 -0.00685 0.14154 0.19525 0.06508 35 11 H 1S 0.00000 0.00000 0.00047 0.00094 0.00008 36 12 H 1S 0.00000 0.00015 -0.00996 -0.00453 -0.01170 26 27 28 29 30 26 2PZ 0.78428 27 7 C 1S 0.00000 2.07039 28 2S 0.00000 -0.05157 0.78444 29 2PX 0.00000 0.00000 0.00000 0.61967 30 2PY 0.00000 0.00000 0.00000 0.00000 0.61231 31 2PZ -0.00168 0.00000 0.00000 0.00000 0.00000 32 8 H 1S 0.00000 0.00015 -0.00996 -0.00358 -0.01265 33 9 H 1S 0.00000 0.00000 0.00002 0.00001 0.00000 34 10 H 1S 0.00000 0.00000 0.00047 0.00094 0.00008 35 11 H 1S 0.00000 -0.00685 0.14154 0.19525 0.06508 36 12 H 1S 0.00000 0.00015 -0.00996 -0.00453 -0.01170 31 32 33 34 35 31 2PZ 0.78428 32 8 H 1S 0.00000 0.59923 33 9 H 1S 0.00000 -0.00003 0.59923 34 10 H 1S 0.00000 0.00000 -0.00394 0.59923 35 11 H 1S 0.00000 -0.00394 0.00000 -0.00003 0.59923 36 12 H 1S 0.00000 -0.00003 -0.00003 -0.00394 -0.00394 36 36 12 H 1S 0.59923 Gross orbital populations: 1 1 1 H 1S 0.93725 2 2 C 1S 1.99274 3 2S 1.12709 4 2PX 0.95965 5 2PY 0.98327 6 2PZ 1.00000 7 3 C 1S 1.99274 8 2S 1.12709 9 2PX 0.95965 10 2PY 0.98327 11 2PZ 1.00000 12 4 C 1S 1.99274 13 2S 1.12709 14 2PX 0.97736 15 2PY 0.96555 16 2PZ 1.00000 17 5 C 1S 1.99274 18 2S 1.12709 19 2PX 0.97736 20 2PY 0.96555 21 2PZ 1.00000 22 6 C 1S 1.99274 23 2S 1.12709 24 2PX 0.97736 25 2PY 0.96555 26 2PZ 1.00000 27 7 C 1S 1.99274 28 2S 1.12709 29 2PX 0.97736 30 2PY 0.96555 31 2PZ 1.00000 32 8 H 1S 0.93725 33 9 H 1S 0.93725 34 10 H 1S 0.93725 35 11 H 1S 0.93725 36 12 H 1S 0.93725 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.599229 0.395030 0.000034 -0.026041 -0.026041 0.001490 2 C 0.395030 4.767936 -0.012726 0.512664 0.512664 -0.031876 3 C 0.000034 -0.012726 4.767936 -0.031876 -0.031876 0.512664 4 C -0.026041 0.512664 -0.031876 4.767939 -0.031876 -0.012726 5 C -0.026041 0.512664 -0.031876 -0.031876 4.767939 0.512664 6 C 0.001490 -0.031876 0.512664 -0.012726 0.512664 4.767939 7 C 0.001490 -0.031876 0.512664 0.512664 -0.012726 -0.031876 8 H -0.003937 -0.026041 0.001490 0.395030 0.001490 0.000034 9 H -0.003937 -0.026041 0.001490 0.001490 0.395030 -0.026041 10 H -0.000034 0.001490 -0.026041 0.000034 -0.026041 0.395030 11 H -0.000034 0.001490 -0.026041 -0.026041 0.000034 0.001490 12 H 0.000002 0.000034 0.395030 0.001490 0.001490 -0.026041 7 8 9 10 11 12 1 H 0.001490 -0.003937 -0.003937 -0.000034 -0.000034 0.000002 2 C -0.031876 -0.026041 -0.026041 0.001490 0.001490 0.000034 3 C 0.512664 0.001490 0.001490 -0.026041 -0.026041 0.395030 4 C 0.512664 0.395030 0.001490 0.000034 -0.026041 0.001490 5 C -0.012726 0.001490 0.395030 -0.026041 0.000034 0.001490 6 C -0.031876 0.000034 -0.026041 0.395030 0.001490 -0.026041 7 C 4.767939 -0.026041 0.000034 0.001490 0.395030 -0.026041 8 H -0.026041 0.599229 -0.000034 0.000002 -0.003937 -0.000034 9 H 0.000034 -0.000034 0.599229 -0.003937 0.000002 -0.000034 10 H 0.001490 0.000002 -0.003937 0.599229 -0.000034 -0.003937 11 H 0.395030 -0.003937 0.000002 -0.000034 0.599229 -0.003937 12 H -0.026041 -0.000034 -0.000034 -0.003937 -0.003937 0.599229 Mulliken atomic charges: 1 1 H 0.062750 2 C -0.062749 3 C -0.062749 4 C -0.062751 5 C -0.062751 6 C -0.062751 7 C -0.062751 8 H 0.062750 9 H 0.062750 10 H 0.062750 11 H 0.062750 12 H 0.062750 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C 0.000001 3 C 0.000001 4 C -0.000001 5 C -0.000001 6 C -0.000001 7 C -0.000001 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 446.6095 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= -31.2511 YY= -31.2511 ZZ= -35.0469 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2652 YY= 1.2653 ZZ= -2.5305 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= -255.5412 YYYY= -255.5413 ZZZZ= -28.4452 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -85.1804 XXZZ= -52.7846 YYZZ= -52.7846 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.055777320948D+02 E-N=-9.420008781100D+02 KE= 2.261413739344D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -11.02949 15.66444 2 O -11.02948 15.64750 3 O -11.02948 15.64750 4 O -11.02903 15.62474 5 O -11.02903 15.62474 6 O -11.02884 15.61227 7 O -1.10198 1.38606 8 O -0.96130 1.52454 9 O -0.96130 1.52454 10 O -0.77006 1.35347 11 O -0.77006 1.35347 12 O -0.66805 0.85367 13 O -0.59020 1.24462 14 O -0.56155 1.32033 15 O -0.53700 1.14746 16 O -0.53700 1.14746 17 O -0.46621 1.07726 18 O -0.43362 1.33563 19 O -0.43362 1.33563 20 O -0.28567 1.32268 21 O -0.28567 1.32268 22 V 0.27334 1.83523 23 V 0.27334 1.83523 24 V 0.51568 2.18852 25 V 0.57376 1.99652 26 V 0.64649 2.12669 27 V 0.64649 2.12669 28 V 0.73304 3.08779 29 V 0.75040 3.20495 30 V 0.75040 3.20495 31 V 0.89339 2.82672 32 V 0.89339 2.82673 33 V 0.91613 3.21329 34 V 0.91613 3.21329 35 V 1.11449 3.41800 36 V 1.17739 3.68281 Total kinetic energy from orbitals= 2.261413739344D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Mar 31 17:26:26 2009, MaxMem= 157286400 cpu: 0.1 (Enter /apps/gaussian/g03_e01/g03/l9999.exe) 1\1\GINC-CX1-10-2-6\SP\RHF\STO-3G\C6H6\ALASORO\31-Mar-2009\0\\#p RHF/S TO-3G Pop=Full Nosymm\\S0 Benzene D6h geometry\\0,1\H,0,0.,2.463711,0. \C,0,0.,1.37775,0.\C,0,0.,-1.37775,0.\C,0,1.193166,0.688875,0.\C,0,-1. 193166,0.688875,0.\C,0,-1.193166,-0.688875,0.\C,0,1.193166,-0.688875,0 .\H,0,2.133636,1.231855,0.\H,0,-2.133636,1.231855,0.\H,0,-2.133636,-1. 231855,0.\H,0,2.133636,-1.231855,0.\H,0,0.,-2.463711,0.\\Version=EM64L -G03RevE.01\HF=-227.8906886\RMSD=2.874e-05\Thermal=0.\Dipole=0.,0.,0.\ PG=D06H [3C2'(H1C1.C1H1)]\\@ DIATOMIC MOLECULES ARE PECULIAR BECAUSE THEY ONLY HAVE TWO ENDS, AND THESE ENDS ARE VERY CLOSE TOGETHER. KLAUS RUEDENBERG, REV.MOD.PHYS. PG 176, 32, (1960) Job cpu time: 0 days 0 hours 0 minutes 10.9 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Tue Mar 31 17:26:28 2009.