Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Input=/home/callan/cisbut/buta-hf.com Output=/home/callan/cisbut/buta-hf.log Initial command: /apps/gaussian/g03_d02-opt/l1.exe /tmp/pbs.2204330.cx1/Gau-28802.inp -scrdir=/tmp/pbs.2204330.cx1/ Entering Link 1 = /apps/gaussian/g03_d02-opt/l1.exe PID= 28803. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, 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 D.02, 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: AM64L-G03RevD.02 1-Mar-2006 10-Dec-2008 ****************************************** %mem=500MB %nprocshared=1 Will use up to 1 processors via shared memory. %chk=/work/callan/buta/buta-hf.chk --------------------------------------- #p HF/STO-3G pop=full nosymm geom=check --------------------------------------- 1/29=2,38=1/1; 2/15=1,40=1/2; 3/6=3,11=9,16=1,25=1,30=1/1,2,3; 4//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 Wed Dec 10 15:39:50 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l101.exe) ------------------ butadiene orbitals ------------------ Z-Matrix taken from the checkpoint file: /work/callan/buta/buta-hf.chk Charge = 0 Multiplicity = 1 C,0,0.77,0.,-0.62594007 C,0,-0.77,0.,-0.62594007 C,0,-1.4476,0.,0.54769756 C,0,1.4476,0.,0.54769756 H,0,-1.305,0.,-1.55258725 H,0,-2.5176,0.,0.54769756 H,0,0.9126,0.,1.47434474 H,0,-0.9126,0.,1.47434474 H,0,1.305,0.,-1.55258725 H,0,2.5176,0.,0.54769756 Recover connectivity data from disk. 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 1 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 1 1 1 1 1 1 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Leave Link 101 at Wed Dec 10 15:39:51 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.770000 0.000000 -0.625940 2 6 0 -0.770000 0.000000 -0.625940 3 6 0 -1.447600 0.000000 0.547698 4 6 0 1.447600 0.000000 0.547698 5 1 0 -1.305000 0.000000 -1.552587 6 1 0 -2.517600 0.000000 0.547698 7 1 0 0.912600 0.000000 1.474345 8 1 0 -0.912600 0.000000 1.474345 9 1 0 1.305000 0.000000 -1.552587 10 1 0 2.517600 0.000000 0.547698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.509019 1.355200 0.000000 4 C 1.355200 2.509019 2.895200 0.000000 5 H 2.272510 1.070000 2.105120 3.462370 0.000000 6 H 3.490808 2.105120 1.070000 3.965200 2.425200 7 H 2.105120 2.691159 2.535590 1.070000 3.752342 8 H 2.691159 2.105120 1.070000 2.535590 3.052261 9 H 1.070000 2.272510 3.462370 2.105120 2.610000 10 H 2.105120 3.490808 3.965200 1.070000 4.361590 6 7 8 9 10 6 H 0.000000 7 H 3.553160 0.000000 8 H 1.853294 1.825200 0.000000 9 H 4.361590 3.052261 3.752342 0.000000 10 H 5.035200 1.853294 3.553160 2.425200 0.000000 Symmetry turned off by external request. Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V Rotational constants (GHZ): 19.1204517 6.1325016 4.6432668 Leave Link 202 at Wed Dec 10 15:39:51 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/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. 26 basis functions, 78 primitive gaussians, 26 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.7915164587 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= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Wed Dec 10 15:39:51 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/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= 26 RedAO= T NBF= 26 NBsUse= 26 1.00D-06 NBFU= 26 Leave Link 302 at Wed Dec 10 15:39:51 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Dec 10 15:39:51 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/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= -153.322386664509 Leave Link 401 at Wed Dec 10 15:39:52 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/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= 891385. IEnd= 19767 IEndB= 19767 NGot= 65536000 MDV= 65471786 LenX= 65471786 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= -152.914349298680 DIIS: error= 4.21D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -152.914349298680 IErMin= 1 ErrMin= 4.21D-02 ErrMax= 4.21D-02 EMaxC= 1.00D-01 BMatC= 8.55D-02 BMatP= 8.55D-02 IDIUse=3 WtCom= 5.79D-01 WtEn= 4.21D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.504 Goal= None Shift= 0.000 GapD= 0.504 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=1.48D-02 MaxDP=9.58D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -153.003089825007 Delta-E= -0.088740526326 Rises=F Damp=F DIIS: error= 5.93D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -153.003089825007 IErMin= 2 ErrMin= 5.93D-03 ErrMax= 5.93D-03 EMaxC= 1.00D-01 BMatC= 8.56D-04 BMatP= 8.55D-02 IDIUse=3 WtCom= 9.41D-01 WtEn= 5.93D-02 Coeff-Com: -0.883D-03 0.100D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.830D-03 0.100D+01 Gap= 0.509 Goal= None Shift= 0.000 RMSDP=1.63D-03 MaxDP=1.08D-02 DE=-8.87D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -153.003839435847 Delta-E= -0.000749610841 Rises=F Damp=F DIIS: error= 3.40D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -153.003839435847 IErMin= 3 ErrMin= 3.40D-03 ErrMax= 3.40D-03 EMaxC= 1.00D-01 BMatC= 1.53D-04 BMatP= 8.56D-04 IDIUse=3 WtCom= 9.66D-01 WtEn= 3.40D-02 Coeff-Com: -0.844D-02 0.248D+00 0.761D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.815D-02 0.239D+00 0.769D+00 Gap= 0.510 Goal= None Shift= 0.000 RMSDP=6.88D-04 MaxDP=6.00D-03 DE=-7.50D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -153.004029052400 Delta-E= -0.000189616553 Rises=F Damp=F DIIS: error= 9.90D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -153.004029052400 IErMin= 4 ErrMin= 9.90D-04 ErrMax= 9.90D-04 EMaxC= 1.00D-01 BMatC= 1.07D-05 BMatP= 1.53D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.90D-03 Coeff-Com: -0.409D-03-0.493D-01 0.128D+00 0.922D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.405D-03-0.488D-01 0.126D+00 0.923D+00 Gap= 0.511 Goal= None Shift= 0.000 RMSDP=1.79D-04 MaxDP=1.50D-03 DE=-1.90D-04 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -153.004047549801 Delta-E= -0.000018497401 Rises=F Damp=F DIIS: error= 1.99D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -153.004047549801 IErMin= 5 ErrMin= 1.99D-04 ErrMax= 1.99D-04 EMaxC= 1.00D-01 BMatC= 2.67D-07 BMatP= 1.07D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.99D-03 Coeff-Com: 0.361D-03 0.355D-02-0.671D-01-0.270D+00 0.133D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.361D-03 0.354D-02-0.669D-01-0.270D+00 0.133D+01 Gap= 0.511 Goal= None Shift= 0.000 RMSDP=6.48D-05 MaxDP=7.75D-04 DE=-1.85D-05 OVMax= 0.00D+00 SCF Done: E(RHF) = -153.004047550 A.U. after 5 cycles Convg = 0.6477D-04 -V/T = 2.0073 S**2 = 0.0000 KE= 1.518878011649D+02 PE=-5.659316837623D+02 EE= 1.562483185889D+02 Leave Link 502 at Wed Dec 10 15:39:52 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.02938 -11.02905 -11.01249 -11.01242 -1.02264 Alpha occ. eigenvalues -- -0.93087 -0.78444 -0.68425 -0.63176 -0.55015 Alpha occ. eigenvalues -- -0.53104 -0.47092 -0.44276 -0.37835 -0.26317 Alpha virt. eigenvalues -- 0.24769 0.39724 0.61606 0.61861 0.64877 Alpha virt. eigenvalues -- 0.71866 0.76964 0.87268 0.89360 1.00987 Alpha virt. eigenvalues -- 1.05046 Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -11.02938 -11.02905 -11.01249 -11.01242 -1.02264 1 1 C 1S 0.70117 0.70191 0.01428 -0.01254 -0.14136 2 2S 0.02877 0.02109 0.00606 -0.00555 0.37414 3 2PX -0.00218 0.00355 0.00154 -0.00170 -0.01777 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00083 0.00066 0.00275 -0.00287 0.05640 6 2 C 1S -0.70117 0.70191 -0.01428 -0.01254 -0.14136 7 2S -0.02877 0.02109 -0.00606 -0.00555 0.37414 8 2PX -0.00218 -0.00355 0.00154 0.00170 0.01777 9 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 2PZ -0.00083 0.00066 -0.00275 -0.00287 0.05640 11 3 C 1S -0.01471 0.01302 0.70145 0.70153 -0.10979 12 2S 0.00493 -0.00471 0.02574 0.02555 0.28602 13 2PX 0.00161 -0.00153 0.00065 0.00036 0.05014 14 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 2PZ -0.00278 0.00282 -0.00084 -0.00090 -0.06275 16 4 C 1S 0.01471 0.01302 -0.70145 0.70153 -0.10979 17 2S -0.00493 -0.00471 -0.02574 0.02555 0.28602 18 2PX 0.00161 0.00153 0.00065 -0.00036 -0.05014 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00278 0.00282 0.00084 -0.00090 -0.06275 21 5 H 1S 0.00496 -0.00493 0.00024 0.00010 0.08333 22 6 H 1S -0.00002 -0.00005 -0.00488 -0.00496 0.06158 23 7 H 1S 0.00007 -0.00015 0.00510 -0.00478 0.07365 24 8 H 1S -0.00007 -0.00015 -0.00510 -0.00478 0.07365 25 9 H 1S -0.00496 -0.00493 -0.00024 0.00010 0.08333 26 10 H 1S 0.00002 -0.00005 0.00488 -0.00496 0.06158 6 7 8 9 10 O O O O O EIGENVALUES -- -0.93087 -0.78444 -0.68425 -0.63176 -0.55015 1 1 C 1S 0.10187 0.09395 -0.09954 -0.00948 0.01022 2 2S -0.27602 -0.28665 0.30909 0.03224 -0.02169 3 2PX -0.11440 0.10580 0.12263 -0.22254 -0.13165 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.07476 0.14796 -0.11227 0.16209 -0.31403 6 2 C 1S -0.10187 0.09395 0.09954 -0.00948 0.01022 7 2S 0.27602 -0.28665 -0.30909 0.03224 -0.02169 8 2PX -0.11440 -0.10580 0.12263 0.22254 0.13165 9 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 2PZ 0.07476 0.14796 0.11227 0.16209 -0.31403 11 3 C 1S -0.14307 -0.10802 -0.07389 0.02090 0.00806 12 2S 0.38746 0.31642 0.23560 -0.06801 -0.01294 13 2PX 0.01815 -0.03982 -0.06393 0.28120 -0.04169 14 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 2PZ -0.06513 0.09965 0.20028 0.08842 0.34150 16 4 C 1S 0.14307 -0.10802 0.07389 0.02090 0.00806 17 2S -0.38746 0.31642 -0.23560 -0.06801 -0.01294 18 2PX 0.01815 0.03982 -0.06393 -0.28120 0.04169 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.06513 0.09965 -0.20028 0.08842 0.34150 21 5 H 1S 0.08445 -0.15128 -0.23991 -0.17128 0.16953 22 6 H 1S 0.11501 0.14334 0.14421 -0.23756 0.02978 23 7 H 1S -0.09803 0.17056 -0.18484 0.14687 0.25772 24 8 H 1S 0.09803 0.17056 0.18484 0.14687 0.25772 25 9 H 1S -0.08445 -0.15128 0.23991 -0.17128 0.16953 26 10 H 1S -0.11501 0.14334 -0.14421 -0.23756 0.02978 11 12 13 14 15 O O O O O EIGENVALUES -- -0.53104 -0.47092 -0.44276 -0.37835 -0.26317 1 1 C 1S 0.02716 0.00493 0.01966 0.00000 0.00000 2 2S -0.08560 -0.02978 -0.09046 0.00000 0.00000 3 2PX 0.00820 0.01516 0.43852 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.47731 -0.40751 5 2PZ -0.20190 0.30998 -0.04010 0.00000 0.00000 6 2 C 1S -0.02716 -0.00493 0.01966 0.00000 0.00000 7 2S 0.08560 0.02978 -0.09046 0.00000 0.00000 8 2PX 0.00820 0.01516 -0.43852 0.00000 0.00000 9 2PY 0.00000 0.00000 0.00000 0.47731 0.40751 10 2PZ 0.20190 -0.30998 -0.04010 0.00000 0.00000 11 3 C 1S -0.01522 0.01171 -0.00560 0.00000 0.00000 12 2S 0.04513 -0.03166 0.01035 0.00000 0.00000 13 2PX 0.39167 0.06319 0.24541 0.00000 0.00000 14 2PY 0.00000 0.00000 0.00000 0.37800 0.52312 15 2PZ -0.00471 0.35012 -0.02764 0.00000 0.00000 16 4 C 1S 0.01522 -0.01171 -0.00560 0.00000 0.00000 17 2S -0.04513 0.03166 0.01035 0.00000 0.00000 18 2PX 0.39167 0.06319 -0.24541 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.37800 -0.52312 20 2PZ 0.00471 -0.35012 -0.02764 0.00000 0.00000 21 5 H 1S -0.11529 0.28500 0.22387 0.00000 0.00000 22 6 H 1S -0.32778 -0.07963 -0.25736 0.00000 0.00000 23 7 H 1S -0.16059 -0.28626 0.15130 0.00000 0.00000 24 8 H 1S 0.16059 0.28626 0.15130 0.00000 0.00000 25 9 H 1S 0.11529 -0.28500 0.22387 0.00000 0.00000 26 10 H 1S 0.32778 0.07963 -0.25736 0.00000 0.00000 16 17 18 19 20 V V V V V EIGENVALUES -- 0.24769 0.39724 0.61606 0.61861 0.64877 1 1 C 1S 0.00000 0.00000 -0.13590 0.07006 -0.00776 2 2S 0.00000 0.00000 0.79210 -0.43811 0.07435 3 2PX 0.00000 0.00000 -0.66420 -0.20604 0.03604 4 2PY -0.47546 0.68265 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.00094 0.36567 -0.27915 6 2 C 1S 0.00000 0.00000 0.13590 0.07006 -0.00776 7 2S 0.00000 0.00000 -0.79210 -0.43811 0.07435 8 2PX 0.00000 0.00000 -0.66420 0.20604 -0.03604 9 2PY -0.47546 -0.68265 0.00000 0.00000 0.00000 10 2PZ 0.00000 0.00000 0.00094 0.36567 -0.27915 11 3 C 1S 0.00000 0.00000 -0.03926 -0.03924 -0.14125 12 2S 0.00000 0.00000 0.22761 0.23597 0.89987 13 2PX 0.00000 0.00000 -0.26397 0.31768 -0.16377 14 2PY 0.61769 0.50858 0.00000 0.00000 0.00000 15 2PZ 0.00000 0.00000 -0.20445 0.33705 0.28574 16 4 C 1S 0.00000 0.00000 0.03926 -0.03924 -0.14125 17 2S 0.00000 0.00000 -0.22761 0.23597 0.89987 18 2PX 0.00000 0.00000 -0.26397 -0.31768 0.16377 19 2PY 0.61769 -0.50858 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.20445 0.33705 0.28574 21 5 H 1S 0.00000 0.00000 0.12413 0.68051 -0.27131 22 6 H 1S 0.00000 0.00000 -0.43964 0.18894 -0.63953 23 7 H 1S 0.00000 0.00000 -0.23852 -0.53322 -0.52441 24 8 H 1S 0.00000 0.00000 0.23852 -0.53322 -0.52441 25 9 H 1S 0.00000 0.00000 -0.12413 0.68051 -0.27131 26 10 H 1S 0.00000 0.00000 0.43964 0.18894 -0.63953 21 22 23 24 25 V V V V V EIGENVALUES -- 0.71866 0.76964 0.87268 0.89360 1.00987 1 1 C 1S -0.12546 -0.02020 -0.02927 -0.11106 -0.01240 2 2S 0.80862 0.11707 0.19557 0.79357 0.13280 3 2PX 0.14156 0.30901 0.22243 0.45437 0.74524 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.33708 0.04567 -0.46761 0.47248 0.02835 6 2 C 1S 0.12546 0.02020 -0.02927 -0.11106 0.01240 7 2S -0.80862 -0.11707 0.19557 0.79357 -0.13280 8 2PX 0.14156 0.30901 -0.22243 -0.45437 0.74524 9 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 2PZ 0.33708 -0.04567 -0.46761 0.47248 -0.02835 11 3 C 1S -0.00854 -0.14204 0.00539 0.08676 -0.01256 12 2S 0.03244 0.94418 -0.02197 -0.61309 0.10234 13 2PX 0.46034 -0.17362 0.73124 -0.26543 -0.36392 14 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 2PZ -0.08317 0.26863 0.15685 0.74037 -0.67359 16 4 C 1S 0.00854 0.14204 0.00539 0.08676 0.01256 17 2S -0.03244 -0.94418 -0.02197 -0.61309 -0.10234 18 2PX 0.46034 -0.17362 -0.73124 0.26543 -0.36392 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.08317 -0.26863 0.15685 0.74037 0.67359 21 5 H 1S 0.74716 0.17992 -0.49608 -0.16041 0.29173 22 6 H 1S 0.39896 -0.58472 0.60910 0.03903 -0.30055 23 7 H 1S 0.19005 0.71422 -0.35062 -0.12007 -0.61424 24 8 H 1S -0.19005 -0.71422 -0.35062 -0.12007 0.61424 25 9 H 1S -0.74716 -0.17992 -0.49608 -0.16041 -0.29173 26 10 H 1S -0.39896 0.58472 0.60910 0.03903 0.30055 26 V EIGENVALUES -- 1.05046 1 1 C 1S -0.05984 2 2S 0.44551 3 2PX 0.04561 4 2PY 0.00000 5 2PZ 0.90649 6 2 C 1S 0.05984 7 2S -0.44551 8 2PX 0.04561 9 2PY 0.00000 10 2PZ -0.90649 11 3 C 1S -0.07440 12 2S 0.56675 13 2PX 0.55040 14 2PY 0.00000 15 2PZ -0.45089 16 4 C 1S 0.07440 17 2S -0.56675 18 2PX 0.55040 19 2PY 0.00000 20 2PZ 0.45089 21 5 H 1S -0.37431 22 6 H 1S 0.19146 23 7 H 1S 0.12043 24 8 H 1S -0.12043 25 9 H 1S 0.37431 26 10 H 1S -0.19146 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.07022 2 2S -0.21670 0.82623 3 2PX -0.00144 -0.02521 0.59821 4 2PY 0.00000 0.00000 0.00000 0.78776 5 2PZ 0.00223 -0.02318 0.00035 0.00000 0.61326 6 2 C 1S 0.01866 -0.05230 0.09884 0.00000 0.00133 7 2S -0.05230 0.10303 -0.29830 0.00000 0.00072 8 2PX -0.09884 0.29830 -0.48449 0.00000 -0.00902 9 2PY 0.00000 0.00000 0.00000 0.12352 0.00000 10 2PZ 0.00133 0.00072 0.00902 0.00000 -0.00694 11 3 C 1S -0.00479 0.01741 -0.02065 0.00000 0.00903 12 2S 0.01461 -0.04706 0.06839 0.00000 -0.03753 13 2PX 0.02025 -0.08444 0.07934 0.00000 -0.01580 14 2PY 0.00000 0.00000 0.00000 -0.06551 0.00000 15 2PZ -0.00920 0.03148 -0.05560 0.00000 0.02254 16 4 C 1S 0.02673 -0.06832 -0.05453 0.00000 -0.10142 17 2S -0.06906 0.09994 0.13046 0.00000 0.25952 18 2PX 0.06096 -0.15608 -0.10234 0.00000 -0.19887 19 2PY 0.00000 0.00000 0.00000 0.78720 0.00000 20 2PZ 0.09852 -0.24761 -0.20475 0.00000 -0.34490 21 5 H 1S 0.02508 -0.10190 0.12150 0.00000 0.04916 22 6 H 1S -0.01946 0.08037 -0.09842 0.00000 0.00770 23 7 H 1S 0.02509 -0.08724 -0.00124 0.00000 -0.12402 24 8 H 1S 0.01405 -0.05617 0.06716 0.00000 -0.01114 25 9 H 1S -0.11187 0.28184 0.26436 0.00000 -0.47983 26 10 H 1S 0.02861 -0.09255 -0.10091 0.00000 -0.05907 6 7 8 9 10 6 2 C 1S 2.07022 7 2S -0.21670 0.82623 8 2PX 0.00144 0.02521 0.59821 9 2PY 0.00000 0.00000 0.00000 0.78776 10 2PZ 0.00223 -0.02318 -0.00035 0.00000 0.61326 11 3 C 1S 0.02673 -0.06832 0.05453 0.00000 -0.10142 12 2S -0.06906 0.09994 -0.13046 0.00000 0.25952 13 2PX -0.06096 0.15608 -0.10234 0.00000 0.19887 14 2PY 0.00000 0.00000 0.00000 0.78720 0.00000 15 2PZ 0.09852 -0.24761 0.20475 0.00000 -0.34490 16 4 C 1S -0.00479 0.01741 0.02065 0.00000 0.00903 17 2S 0.01461 -0.04706 -0.06839 0.00000 -0.03753 18 2PX -0.02025 0.08444 0.07934 0.00000 0.01580 19 2PY 0.00000 0.00000 0.00000 -0.06551 0.00000 20 2PZ -0.00920 0.03148 0.05560 0.00000 0.02254 21 5 H 1S -0.11187 0.28184 -0.26436 0.00000 -0.47983 22 6 H 1S 0.02861 -0.09255 0.10091 0.00000 -0.05907 23 7 H 1S 0.01405 -0.05617 -0.06716 0.00000 -0.01114 24 8 H 1S 0.02509 -0.08724 0.00124 0.00000 -0.12402 25 9 H 1S 0.02508 -0.10190 -0.12150 0.00000 0.04916 26 10 H 1S -0.01946 0.08037 0.09842 0.00000 0.00770 11 12 13 14 15 11 3 C 1S 2.07024 12 2S -0.21044 0.79373 13 2PX 0.00107 -0.01323 0.61392 14 2PY 0.00000 0.00000 0.00000 0.83309 15 2PZ -0.00315 0.02689 0.00601 0.00000 0.61210 16 4 C 1S -0.00396 0.01323 0.01171 0.00000 0.00428 17 2S 0.01323 -0.04369 -0.04391 0.00000 -0.01557 18 2PX -0.01171 0.04391 0.03336 0.00000 0.01913 19 2PY 0.00000 0.00000 0.00000 -0.26155 0.00000 20 2PZ 0.00428 -0.01557 -0.01913 0.00000 -0.05576 21 5 H 1S 0.02912 -0.10047 -0.00070 0.00000 0.12602 22 6 H 1S -0.11097 0.28417 -0.54875 0.00000 0.00353 23 7 H 1S 0.00959 -0.03286 -0.01272 0.00000 -0.04182 24 8 H 1S -0.11183 0.28548 0.27106 0.00000 0.47860 25 9 H 1S -0.01420 0.05152 0.04037 0.00000 -0.06104 26 10 H 1S -0.00507 0.01962 0.01345 0.00000 0.02328 16 17 18 19 20 16 4 C 1S 2.07024 17 2S -0.21044 0.79373 18 2PX -0.00107 0.01323 0.61392 19 2PY 0.00000 0.00000 0.00000 0.83309 20 2PZ -0.00315 0.02689 -0.00601 0.00000 0.61210 21 5 H 1S -0.01420 0.05152 -0.04037 0.00000 -0.06104 22 6 H 1S -0.00507 0.01962 -0.01345 0.00000 0.02328 23 7 H 1S -0.11183 0.28548 -0.27106 0.00000 0.47860 24 8 H 1S 0.00959 -0.03286 0.01272 0.00000 -0.04182 25 9 H 1S 0.02912 -0.10047 0.00070 0.00000 0.12602 26 10 H 1S -0.11097 0.28417 0.54875 0.00000 0.00353 21 22 23 24 25 21 5 H 1S 0.59456 22 6 H 1S -0.07644 0.59149 23 7 H 1S 0.01148 0.00065 0.59390 24 8 H 1S 0.11949 -0.14925 -0.01224 0.59390 25 9 H 1S -0.04236 -0.03727 0.11949 0.01148 0.59456 26 10 H 1S -0.03727 0.00019 -0.14925 0.00065 -0.07644 26 26 10 H 1S 0.59149 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.07022 2 2S -0.05382 0.82623 3 2PX 0.00000 0.00000 0.59821 4 2PY 0.00000 0.00000 0.00000 0.78776 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.61326 6 2 C 1S 0.00000 -0.00139 -0.00441 0.00000 0.00000 7 2S -0.00139 0.03076 0.10036 0.00000 0.00000 8 2PX -0.00441 0.10036 0.15220 0.00000 0.00000 9 2PY 0.00000 0.00000 0.00000 0.02030 0.00000 10 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00114 11 3 C 1S 0.00000 0.00002 0.00006 0.00000 0.00001 12 2S 0.00002 -0.00236 -0.00456 0.00000 -0.00133 13 2PX 0.00006 -0.00563 -0.00609 0.00000 -0.00081 14 2PY 0.00000 0.00000 0.00000 -0.00135 0.00000 15 2PZ 0.00001 -0.00111 -0.00287 0.00000 -0.00015 16 4 C 1S 0.00000 -0.00285 -0.00189 0.00000 -0.00608 17 2S -0.00288 0.03872 0.02635 0.00000 0.09079 18 2PX -0.00211 0.03153 -0.00932 0.00000 0.04817 19 2PY 0.00000 0.00000 0.00000 0.18178 0.00000 20 2PZ -0.00590 0.08662 0.04960 0.00000 0.06506 21 5 H 1S 0.00010 -0.00798 -0.01152 0.00000 -0.00208 22 6 H 1S 0.00000 0.00043 0.00083 0.00000 0.00002 23 7 H 1S 0.00015 -0.00930 -0.00001 0.00000 -0.01682 24 8 H 1S 0.00002 -0.00191 -0.00207 0.00000 -0.00043 25 9 H 1S -0.00730 0.14158 0.06266 0.00000 0.19699 26 10 H 1S 0.00018 -0.00987 -0.01139 0.00000 -0.00448 6 7 8 9 10 6 2 C 1S 2.07022 7 2S -0.05382 0.82623 8 2PX 0.00000 0.00000 0.59821 9 2PY 0.00000 0.00000 0.00000 0.78776 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.61326 11 3 C 1S 0.00000 -0.00285 -0.00189 0.00000 -0.00608 12 2S -0.00288 0.03872 0.02635 0.00000 0.09079 13 2PX -0.00211 0.03153 -0.00932 0.00000 0.04817 14 2PY 0.00000 0.00000 0.00000 0.18178 0.00000 15 2PZ -0.00590 0.08662 0.04960 0.00000 0.06506 16 4 C 1S 0.00000 0.00002 0.00006 0.00000 0.00001 17 2S 0.00002 -0.00236 -0.00456 0.00000 -0.00133 18 2PX 0.00006 -0.00563 -0.00609 0.00000 -0.00081 19 2PY 0.00000 0.00000 0.00000 -0.00135 0.00000 20 2PZ 0.00001 -0.00111 -0.00287 0.00000 -0.00015 21 5 H 1S -0.00730 0.14158 0.06266 0.00000 0.19699 22 6 H 1S 0.00018 -0.00987 -0.01139 0.00000 -0.00448 23 7 H 1S 0.00002 -0.00191 -0.00207 0.00000 -0.00043 24 8 H 1S 0.00015 -0.00930 -0.00001 0.00000 -0.01682 25 9 H 1S 0.00010 -0.00798 -0.01152 0.00000 -0.00208 26 10 H 1S 0.00000 0.00043 0.00083 0.00000 0.00002 11 12 13 14 15 11 3 C 1S 2.07024 12 2S -0.05227 0.79373 13 2PX 0.00000 0.00000 0.61392 14 2PY 0.00000 0.00000 0.00000 0.83309 15 2PZ 0.00000 0.00000 0.00000 0.00000 0.61210 16 4 C 1S 0.00000 0.00000 0.00001 0.00000 0.00000 17 2S 0.00000 -0.00089 -0.00148 0.00000 0.00000 18 2PX 0.00001 -0.00148 -0.00172 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.00202 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00043 21 5 H 1S 0.00018 -0.01071 -0.00001 0.00000 -0.01709 22 6 H 1S -0.00724 0.14275 0.26013 0.00000 0.00000 23 7 H 1S 0.00002 -0.00154 -0.00078 0.00000 -0.00101 24 8 H 1S -0.00730 0.14340 0.06425 0.00000 0.19648 25 9 H 1S 0.00000 0.00029 0.00031 0.00000 0.00035 26 10 H 1S 0.00000 0.00003 0.00004 0.00000 0.00000 16 17 18 19 20 16 4 C 1S 2.07024 17 2S -0.05227 0.79373 18 2PX 0.00000 0.00000 0.61392 19 2PY 0.00000 0.00000 0.00000 0.83309 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.61210 21 5 H 1S 0.00000 0.00029 0.00031 0.00000 0.00035 22 6 H 1S 0.00000 0.00003 0.00004 0.00000 0.00000 23 7 H 1S -0.00730 0.14340 0.06425 0.00000 0.19648 24 8 H 1S 0.00002 -0.00154 -0.00078 0.00000 -0.00101 25 9 H 1S 0.00018 -0.01071 -0.00001 0.00000 -0.01709 26 10 H 1S -0.00724 0.14275 0.26013 0.00000 0.00000 21 22 23 24 25 21 5 H 1S 0.59456 22 6 H 1S -0.00435 0.59149 23 7 H 1S 0.00004 0.00000 0.59390 24 8 H 1S 0.00195 -0.02253 -0.00193 0.59390 25 9 H 1S -0.00170 -0.00003 0.00195 0.00004 0.59456 26 10 H 1S -0.00003 0.00000 -0.02253 0.00000 -0.00435 26 26 10 H 1S 0.59149 Gross orbital populations: 1 1 1 C 1S 1.99294 2 2S 1.16001 3 2PX 0.93612 4 2PY 0.98850 5 2PZ 0.98100 6 2 C 1S 1.99294 7 2S 1.16001 8 2PX 0.93612 9 2PY 0.98850 10 2PZ 0.98100 11 3 C 1S 1.99292 12 2S 1.15806 13 2PX 0.99045 14 2PY 1.01150 15 2PZ 0.98166 16 4 C 1S 1.99292 17 2S 1.15806 18 2PX 0.99045 19 2PY 1.01150 20 2PZ 0.98166 21 5 H 1S 0.93623 22 6 H 1S 0.93601 23 7 H 1S 0.93460 24 8 H 1S 0.93460 25 9 H 1S 0.93623 26 10 H 1S 0.93601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.788046 0.391231 -0.026087 0.587586 -0.021484 0.001274 2 C 0.391231 4.788046 0.587586 -0.026087 0.393923 -0.025557 3 C -0.026087 0.587586 4.818530 -0.007994 -0.027630 0.395637 4 C 0.587586 -0.026087 -0.007994 4.818530 0.000951 0.000066 5 H -0.021484 0.393923 -0.027630 0.000951 0.594559 -0.004350 6 H 0.001274 -0.025557 0.395637 0.000066 -0.004350 0.591493 7 H -0.025978 -0.004385 -0.003304 0.396833 0.000038 0.000003 8 H -0.004385 -0.025978 0.396833 -0.003304 0.001953 -0.022530 9 H 0.393923 -0.021484 0.000951 -0.027630 -0.001702 -0.000025 10 H -0.025557 0.001274 0.000066 0.395637 -0.000025 0.000000 7 8 9 10 1 C -0.025978 -0.004385 0.393923 -0.025557 2 C -0.004385 -0.025978 -0.021484 0.001274 3 C -0.003304 0.396833 0.000951 0.000066 4 C 0.396833 -0.003304 -0.027630 0.395637 5 H 0.000038 0.001953 -0.001702 -0.000025 6 H 0.000003 -0.022530 -0.000025 0.000000 7 H 0.593902 -0.001931 0.001953 -0.022530 8 H -0.001931 0.593902 0.000038 0.000003 9 H 0.001953 0.000038 0.594559 -0.004350 10 H -0.022530 0.000003 -0.004350 0.591493 Mulliken atomic charges: 1 1 C -0.058568 2 C -0.058568 3 C -0.134589 4 C -0.134589 5 H 0.063768 6 H 0.063989 7 H 0.065399 8 H 0.065399 9 H 0.063768 10 H 0.063989 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005200 2 C 0.005200 3 C -0.005200 4 C -0.005200 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 295.0922 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0779 Tot= 0.0779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.5179 YY= -25.1715 ZZ= -22.2205 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7854 YY= -1.8682 ZZ= 1.0828 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.4691 XYY= 0.0000 XXY= 0.0000 XXZ= -0.7852 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0683 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -236.8736 YYYY= -20.3647 ZZZZ= -98.0652 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -48.6132 XXZZ= -58.6114 YYZZ= -21.3921 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.047915164587D+02 E-N=-5.659318658515D+02 KE= 1.518878011649D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -11.02938 15.62697 2 O -11.02905 15.65906 3 O -11.01249 15.63933 4 O -11.01242 15.64133 5 O -1.02264 1.38099 6 O -0.93087 1.47162 7 O -0.78444 1.22804 8 O -0.68425 1.22660 9 O -0.63176 0.87945 10 O -0.55015 1.12039 11 O -0.53104 1.10552 12 O -0.47092 1.19729 13 O -0.44276 1.22912 14 O -0.37835 1.17390 15 O -0.26317 1.36427 16 V 0.24769 1.71579 17 V 0.39724 1.97744 18 V 0.61606 2.71920 19 V 0.61861 2.04992 20 V 0.64877 2.35602 21 V 0.71866 2.46431 22 V 0.76964 2.57077 23 V 0.87268 2.49887 24 V 0.89360 3.30308 25 V 1.00987 2.89448 26 V 1.05046 3.33134 Total kinetic energy from orbitals= 1.518878011649D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Dec 10 15:39:52 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l9999.exe) 1\1\GINC-CX1-1-5-6\SP\RHF\STO-3G\C4H6\CALLAN\10-Dec-2008\0\\#p HF/STO- 3G pop=full nosymm geom=check\\butadiene orbitals\\0,1\C,0,0.77,0.,-0. 62594007\C,0,-0.77,0.,-0.62594007\C,0,-1.4476,0.,0.54769756\C,0,1.4476 ,0.,0.54769756\H,0,-1.305,0.,-1.55258725\H,0,-2.5176,0.,0.54769756\H,0 ,0.9126,0.,1.47434474\H,0,-0.9126,0.,1.47434474\H,0,1.305,0.,-1.552587 25\H,0,2.5176,0.,0.54769756\\Version=AM64L-G03RevD.02\HF=-153.0040475\ RMSD=6.477e-05\Thermal=0.\Dipole=0.,0.,-0.0306288\PG=C02V [SGV(C4H6)]\ \@ IT IS A CAPITAL MISTAKE TO THEORIZE BEFORE ONE HAS DATA. INSENSIBLY ONE BEGINS TO TWIST FACTS TO SUIT THEORIES RATHER THAN THEORIES TO SUIT FACTS. -- SHERLOCK HOLMES Job cpu time: 0 days 0 hours 0 minutes 0.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 10 15:39:53 2008.