Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin Input=/home/callan/cisbut/cisbut-orbs.com Output=/home/callan/cisbut/cisbut-orbs.log Initial command: /apps/gaussian/g03_d02-opt/l1.exe /tmp/pbs.2193807.cx1/Gau-6959.inp -scrdir=/tmp/pbs.2193807.cx1/ Entering Link 1 = /apps/gaussian/g03_d02-opt/l1.exe PID= 6960. 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 5-Dec-2008 ****************************************** %mem=500MB %nprocshared=1 Will use up to 1 processors via shared memory. %chk=/work/callan/cisbut/cisbut-orbs.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 Fri Dec 5 11:01:44 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l101.exe) ------------------ butadiene orbitals ------------------ Redundant internal coordinates taken from checkpoint file: /work/callan/cisbut/cisbut-orbs.chk Charge = 0 Multiplicity = 1 C,0,0.7473522625,0.,-0.5444770001 C,0,-0.7473522625,0.,-0.5444770001 C,0,-1.5239049926,0.,0.5151250518 C,0,1.5239049926,0.,0.5151250518 H,0,-1.1996982698,0.,-1.5299976019 H,0,-2.601488351,0.,0.4261889387 H,0,1.1368460394,0.,1.5243731515 H,0,-1.1368460394,0.,1.5243731515 H,0,1.1996982698,0.,-1.5299976019 H,0,2.601488351,0.,0.4261889387 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 Fri Dec 5 11:01:45 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 0.747352 0.000000 -0.544477 2 6 0 -0.747352 0.000000 -0.544477 3 6 0 -1.523905 0.000000 0.515125 4 6 0 1.523905 0.000000 0.515125 5 1 0 -1.199698 0.000000 -1.529998 6 1 0 -2.601488 0.000000 0.426189 7 1 0 1.136846 0.000000 1.524373 8 1 0 -1.136846 0.000000 1.524373 9 1 0 1.199698 0.000000 -1.529998 10 1 0 2.601488 0.000000 0.426189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494705 0.000000 3 C 2.506265 1.313694 0.000000 4 C 1.313694 2.506265 3.047810 0.000000 5 H 2.182260 1.084374 2.070661 3.405957 0.000000 6 H 3.486678 2.092848 1.081247 4.126352 2.406591 7 H 2.105195 2.798275 2.845730 1.080924 3.845597 8 H 2.798275 2.105195 1.080924 2.845730 3.055017 9 H 1.084374 2.182260 3.405957 2.070661 2.399397 10 H 2.092848 3.486678 4.126352 1.081247 4.275007 6 7 8 9 10 6 H 0.000000 7 H 3.896300 0.000000 8 H 1.830624 2.273692 0.000000 9 H 4.275007 3.055017 3.845597 0.000000 10 H 5.202977 1.830624 3.896300 2.406591 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): 21.7354533 5.7242572 4.5309773 Leave Link 202 at Fri Dec 5 11:01:45 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 105.2707641475 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 Fri Dec 5 11:01:45 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 Fri Dec 5 11:01:45 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Dec 5 11:01:45 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= -153.332317131724 Leave Link 401 at Fri Dec 5 11:01:46 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= -152.920463412267 DIIS: error= 4.32D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -152.920463412267 IErMin= 1 ErrMin= 4.32D-02 ErrMax= 4.32D-02 EMaxC= 1.00D-01 BMatC= 8.95D-02 BMatP= 8.95D-02 IDIUse=3 WtCom= 5.68D-01 WtEn= 4.32D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.524 Goal= None Shift= 0.000 GapD= 0.524 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=1.54D-02 MaxDP=9.81D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -153.016735408974 Delta-E= -0.096271996707 Rises=F Damp=F DIIS: error= 5.56D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -153.016735408974 IErMin= 2 ErrMin= 5.56D-03 ErrMax= 5.56D-03 EMaxC= 1.00D-01 BMatC= 6.17D-04 BMatP= 8.95D-02 IDIUse=3 WtCom= 9.44D-01 WtEn= 5.56D-02 Coeff-Com: -0.490D-02 0.100D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.463D-02 0.100D+01 Gap= 0.529 Goal= None Shift= 0.000 RMSDP=1.23D-03 MaxDP=8.16D-03 DE=-9.63D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -153.017378370653 Delta-E= -0.000642961679 Rises=F Damp=F DIIS: error= 1.83D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -153.017378370653 IErMin= 3 ErrMin= 1.83D-03 ErrMax= 1.83D-03 EMaxC= 1.00D-01 BMatC= 3.16D-05 BMatP= 6.17D-04 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.83D-02 Coeff-Com: -0.470D-02 0.283D-01 0.976D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.461D-02 0.278D-01 0.977D+00 Gap= 0.530 Goal= None Shift= 0.000 RMSDP=4.04D-04 MaxDP=3.05D-03 DE=-6.43D-04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -153.017432801718 Delta-E= -0.000054431065 Rises=F Damp=F DIIS: error= 7.99D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -153.017432801718 IErMin= 4 ErrMin= 7.99D-04 ErrMax= 7.99D-04 EMaxC= 1.00D-01 BMatC= 6.47D-06 BMatP= 3.16D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.99D-03 Coeff-Com: -0.726D-03-0.405D-01 0.249D+00 0.793D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.720D-03-0.402D-01 0.247D+00 0.794D+00 Gap= 0.531 Goal= None Shift= 0.000 RMSDP=1.33D-04 MaxDP=9.29D-04 DE=-5.44D-05 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -153.017443118708 Delta-E= -0.000010316990 Rises=F Damp=F DIIS: error= 2.09D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -153.017443118708 IErMin= 5 ErrMin= 2.09D-04 ErrMax= 2.09D-04 EMaxC= 1.00D-01 BMatC= 2.97D-07 BMatP= 6.47D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.09D-03 Coeff-Com: 0.428D-03 0.258D-02-0.126D+00-0.887D-01 0.121D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.427D-03 0.258D-02-0.126D+00-0.885D-01 0.121D+01 Gap= 0.531 Goal= None Shift= 0.000 RMSDP=5.65D-05 MaxDP=6.61D-04 DE=-1.03D-05 OVMax= 0.00D+00 SCF Done: E(RHF) = -153.017443119 A.U. after 5 cycles Convg = 0.5649D-04 -V/T = 2.0068 S**2 = 0.0000 KE= 1.519874037883D+02 PE=-5.668514144721D+02 EE= 1.565758034177D+02 Leave Link 502 at Fri Dec 5 11:01:46 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 -- -11.03151 -11.03127 -11.01817 -11.01813 -1.03456 Alpha occ. eigenvalues -- -0.94633 -0.78836 -0.68103 -0.62810 -0.56030 Alpha occ. eigenvalues -- -0.53959 -0.46776 -0.43720 -0.39660 -0.27712 Alpha virt. eigenvalues -- 0.25402 0.42252 0.59682 0.61057 0.67192 Alpha virt. eigenvalues -- 0.72375 0.74409 0.86049 0.95574 1.00387 Alpha virt. eigenvalues -- 1.11738 Molecular Orbital Coefficients 1 2 3 4 5 O O O O O EIGENVALUES -- -11.03151 -11.03127 -11.01817 -11.01813 -1.03456 1 1 C 1S 0.70078 0.70151 0.02587 -0.02465 -0.14668 2 2S 0.02964 0.02128 0.00702 -0.00632 0.38049 3 2PX -0.00231 0.00360 0.00175 -0.00210 -0.01605 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00090 0.00057 0.00262 -0.00271 0.05345 6 2 C 1S -0.70078 0.70151 -0.02587 -0.02465 -0.14668 7 2S -0.02964 0.02128 -0.00702 -0.00632 0.38049 8 2PX -0.00231 -0.00360 0.00175 0.00210 0.01605 9 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 2PZ -0.00090 0.00057 -0.00262 -0.00271 0.05345 11 3 C 1S -0.02624 0.02502 0.70111 0.70118 -0.10840 12 2S 0.00495 -0.00465 0.02600 0.02592 0.27890 13 2PX 0.00200 -0.00184 0.00082 0.00066 0.05783 14 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 2PZ -0.00255 0.00262 -0.00104 -0.00109 -0.06602 16 4 C 1S 0.02624 0.02502 -0.70111 0.70118 -0.10840 17 2S -0.00495 -0.00465 -0.02600 0.02592 0.27890 18 2PX 0.00200 0.00184 0.00082 -0.00066 -0.05783 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.00255 0.00262 0.00104 -0.00109 -0.06602 21 5 H 1S 0.00493 -0.00487 0.00031 0.00018 0.08207 22 6 H 1S 0.00005 -0.00011 -0.00483 -0.00488 0.05743 23 7 H 1S 0.00002 -0.00022 0.00489 -0.00478 0.06401 24 8 H 1S -0.00002 -0.00022 -0.00489 -0.00478 0.06401 25 9 H 1S -0.00493 -0.00487 -0.00031 0.00018 0.08207 26 10 H 1S -0.00005 -0.00011 0.00483 -0.00488 0.05743 6 7 8 9 10 O O O O O EIGENVALUES -- -0.94633 -0.78836 -0.68103 -0.62810 -0.56030 1 1 C 1S 0.10354 0.08803 -0.09695 -0.01004 0.01096 2 2S -0.27282 -0.26455 0.29816 0.03067 -0.01848 3 2PX -0.12640 0.14482 0.11917 -0.20920 -0.22954 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.07630 0.15223 -0.09714 0.21554 -0.26105 6 2 C 1S -0.10354 0.08803 0.09695 -0.01004 0.01096 7 2S 0.27282 -0.26455 -0.29816 0.03067 -0.01848 8 2PX -0.12640 -0.14482 0.11917 0.20920 0.22954 9 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 2PZ 0.07630 0.15223 0.09714 0.21554 -0.26105 11 3 C 1S -0.14397 -0.11282 -0.06974 0.01373 0.00421 12 2S 0.38223 0.32708 0.22771 -0.04667 0.01052 13 2PX 0.03323 -0.05436 -0.09119 0.26443 -0.09654 14 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 2PZ -0.06842 0.07899 0.22147 0.09967 0.34719 16 4 C 1S 0.14397 -0.11282 0.06974 0.01373 0.00421 17 2S -0.38223 0.32708 -0.22771 -0.04667 0.01052 18 2PX 0.03323 0.05436 -0.09119 -0.26443 0.09654 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ 0.06842 0.07899 -0.22147 0.09967 0.34719 21 5 H 1S 0.07725 -0.14077 -0.21735 -0.19671 0.11098 22 6 H 1S 0.10647 0.14857 0.14301 -0.22020 0.05672 23 7 H 1S -0.09401 0.15657 -0.20422 0.12536 0.25312 24 8 H 1S 0.09401 0.15657 0.20422 0.12536 0.25312 25 9 H 1S -0.07725 -0.14077 0.21735 -0.19671 0.11098 26 10 H 1S -0.10647 0.14857 -0.14301 -0.22020 0.05672 11 12 13 14 15 O O O O O EIGENVALUES -- -0.53959 -0.46776 -0.43720 -0.39660 -0.27712 1 1 C 1S 0.02438 0.01391 0.02000 0.00000 0.00000 2 2S -0.07009 -0.07125 -0.08527 0.00000 0.00000 3 2PX 0.00069 0.02224 0.39035 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.47549 -0.40589 5 2PZ -0.21057 0.31296 -0.10998 0.00000 0.00000 6 2 C 1S -0.02438 -0.01391 0.02000 0.00000 0.00000 7 2S 0.07009 0.07125 -0.08527 0.00000 0.00000 8 2PX 0.00069 0.02224 -0.39035 0.00000 0.00000 9 2PY 0.00000 0.00000 0.00000 0.47549 0.40589 10 2PZ 0.21057 -0.31296 -0.10998 0.00000 0.00000 11 3 C 1S -0.01200 0.01927 -0.00586 0.00000 0.00000 12 2S 0.02972 -0.05590 0.00989 0.00000 0.00000 13 2PX 0.38569 0.04016 0.25202 0.00000 0.00000 14 2PY 0.00000 0.00000 0.00000 0.37109 0.51961 15 2PZ 0.03199 0.32847 0.06421 0.00000 0.00000 16 4 C 1S 0.01200 -0.01927 -0.00586 0.00000 0.00000 17 2S -0.02972 0.05590 0.00989 0.00000 0.00000 18 2PX 0.38569 0.04016 -0.25202 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.37109 -0.51961 20 2PZ -0.03199 -0.32847 0.06421 0.00000 0.00000 21 5 H 1S -0.12749 0.31290 0.24214 0.00000 0.00000 22 6 H 1S -0.32239 -0.10371 -0.27247 0.00000 0.00000 23 7 H 1S -0.14784 -0.27812 0.20100 0.00000 0.00000 24 8 H 1S 0.14784 0.27812 0.20100 0.00000 0.00000 25 9 H 1S 0.12749 -0.31290 0.24214 0.00000 0.00000 26 10 H 1S 0.32239 0.10371 -0.27247 0.00000 0.00000 16 17 18 19 20 V V V V V EIGENVALUES -- 0.25402 0.42252 0.59682 0.61057 0.67192 1 1 C 1S 0.00000 0.00000 0.06736 0.08355 0.02264 2 2S 0.00000 0.00000 -0.41744 -0.49123 -0.12166 3 2PX 0.00000 0.00000 -0.16314 0.60909 -0.07511 4 2PY -0.47503 0.69683 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.45218 -0.16906 -0.13566 6 2 C 1S 0.00000 0.00000 0.06736 -0.08355 0.02264 7 2S 0.00000 0.00000 -0.41744 0.49123 -0.12166 8 2PX 0.00000 0.00000 0.16314 0.60909 0.07511 9 2PY -0.47503 -0.69683 0.00000 0.00000 0.00000 10 2PZ 0.00000 0.00000 0.45218 0.16906 -0.13566 11 3 C 1S 0.00000 0.00000 0.01134 0.02753 -0.14783 12 2S 0.00000 0.00000 -0.08556 -0.15865 0.94514 13 2PX 0.00000 0.00000 0.30946 0.36919 -0.10808 14 2PY 0.62623 0.51643 0.00000 0.00000 0.00000 15 2PZ 0.00000 0.00000 0.24607 0.29274 0.35101 16 4 C 1S 0.00000 0.00000 0.01134 -0.02753 -0.14783 17 2S 0.00000 0.00000 -0.08556 0.15865 0.94514 18 2PX 0.00000 0.00000 -0.30946 0.36919 0.10808 19 2PY 0.62623 -0.51643 0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.24607 -0.29274 0.35101 21 5 H 1S 0.00000 0.00000 0.72551 0.15298 -0.00320 22 6 H 1S 0.00000 0.00000 0.38581 0.52428 -0.54680 23 7 H 1S 0.00000 0.00000 -0.32215 0.37268 -0.68660 24 8 H 1S 0.00000 0.00000 -0.32215 -0.37268 -0.68660 25 9 H 1S 0.00000 0.00000 0.72551 -0.15298 -0.00320 26 10 H 1S 0.00000 0.00000 0.38581 -0.52428 -0.54680 21 22 23 24 25 V V V V V EIGENVALUES -- 0.72375 0.74409 0.86049 0.95574 1.00387 1 1 C 1S -0.14846 0.08240 -0.03338 -0.10968 0.02552 2 2S 0.93460 -0.55496 0.21557 0.83981 -0.15714 3 2PX -0.00073 0.21364 0.20974 0.50446 0.70842 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.22935 0.23877 -0.45969 0.46740 -0.42030 6 2 C 1S 0.14846 -0.08240 -0.03338 -0.10968 -0.02552 7 2S -0.93460 0.55496 0.21557 0.83981 0.15714 8 2PX -0.00073 0.21364 -0.20974 -0.50446 0.70842 9 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 2PZ 0.22935 -0.23877 -0.45969 0.46740 0.42030 11 3 C 1S -0.10573 -0.09777 0.00613 0.08299 0.00836 12 2S 0.67047 0.65786 -0.02365 -0.63392 -0.05675 13 2PX 0.13609 -0.36135 0.68443 -0.41038 -0.52487 14 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 2PZ 0.09075 0.33808 0.28599 0.72849 -0.41428 16 4 C 1S 0.10573 0.09777 0.00613 0.08299 -0.00836 17 2S -0.67047 -0.65786 -0.02365 -0.63392 0.05675 18 2PX 0.13609 -0.36135 -0.68443 0.41038 -0.52487 19 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 2PZ -0.09075 -0.33808 0.28599 0.72849 0.41428 21 5 H 1S 0.66832 -0.35736 -0.48530 -0.12701 0.42323 22 6 H 1S -0.20402 -0.58263 0.59006 -0.01938 -0.38196 23 7 H 1S 0.49122 0.51776 -0.38033 -0.13641 -0.46371 24 8 H 1S -0.49122 -0.51776 -0.38033 -0.13641 0.46371 25 9 H 1S -0.66832 0.35736 -0.48530 -0.12701 -0.42323 26 10 H 1S 0.20402 0.58263 0.59006 -0.01938 0.38196 26 V EIGENVALUES -- 1.11738 1 1 C 1S -0.05401 2 2S 0.46482 3 2PX 0.54346 4 2PY 0.00000 5 2PZ 0.81082 6 2 C 1S 0.05401 7 2S -0.46482 8 2PX 0.54346 9 2PY 0.00000 10 2PZ -0.81082 11 3 C 1S -0.07858 12 2S 0.65319 13 2PX 0.44287 14 2PY 0.00000 15 2PZ -0.65450 16 4 C 1S 0.07858 17 2S -0.65319 18 2PX 0.44287 19 2PY 0.00000 20 2PZ 0.65450 21 5 H 1S -0.18117 22 6 H 1S 0.04583 23 7 H 1S -0.09778 24 8 H 1S 0.09778 25 9 H 1S 0.18117 26 10 H 1S -0.04583 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.07056 2 2S -0.21027 0.79611 3 2PX -0.00162 -0.02293 0.60151 4 2PY 0.00000 0.00000 0.00000 0.78168 5 2PZ 0.00047 -0.02948 -0.00404 0.00000 0.62057 6 2 C 1S 0.01989 -0.05466 0.10193 0.00000 -0.00526 7 2S -0.05466 0.09911 -0.29624 0.00000 0.03310 8 2PX -0.10193 0.29624 -0.47878 0.00000 0.02357 9 2PY 0.00000 0.00000 0.00000 0.12270 0.00000 10 2PZ -0.00526 0.03310 -0.02357 0.00000 -0.00962 11 3 C 1S -0.00478 0.01528 -0.02102 0.00000 0.01155 12 2S 0.01270 -0.03460 0.06333 0.00000 -0.04846 13 2PX 0.02083 -0.08268 0.08499 0.00000 -0.02605 14 2PY 0.00000 0.00000 0.00000 -0.06890 0.00000 15 2PZ -0.00486 0.00836 -0.04120 0.00000 0.02410 16 4 C 1S 0.02889 -0.07311 -0.06740 0.00000 -0.10096 17 2S -0.07364 0.10203 0.15278 0.00000 0.25139 18 2PX 0.07384 -0.18166 -0.14064 0.00000 -0.22323 19 2PY 0.00000 0.00000 0.00000 0.77472 0.00000 20 2PZ 0.09522 -0.22751 -0.21068 0.00000 -0.29495 21 5 H 1S 0.02793 -0.11893 0.11934 0.00000 0.04989 22 6 H 1S -0.02030 0.08311 -0.10332 0.00000 0.01360 23 7 H 1S 0.02525 -0.08008 -0.00589 0.00000 -0.12555 24 8 H 1S 0.01432 -0.05997 0.06904 0.00000 -0.01001 25 9 H 1S -0.10718 0.27744 0.23457 0.00000 -0.51008 26 10 H 1S 0.02863 -0.09108 -0.10751 0.00000 -0.04001 6 7 8 9 10 6 2 C 1S 2.07056 7 2S -0.21027 0.79611 8 2PX 0.00162 0.02293 0.60151 9 2PY 0.00000 0.00000 0.00000 0.78168 10 2PZ 0.00047 -0.02948 0.00404 0.00000 0.62057 11 3 C 1S 0.02889 -0.07311 0.06740 0.00000 -0.10096 12 2S -0.07364 0.10203 -0.15278 0.00000 0.25139 13 2PX -0.07384 0.18166 -0.14064 0.00000 0.22323 14 2PY 0.00000 0.00000 0.00000 0.77472 0.00000 15 2PZ 0.09522 -0.22751 0.21068 0.00000 -0.29495 16 4 C 1S -0.00478 0.01528 0.02102 0.00000 0.01155 17 2S 0.01270 -0.03460 -0.06333 0.00000 -0.04846 18 2PX -0.02083 0.08268 0.08499 0.00000 0.02605 19 2PY 0.00000 0.00000 0.00000 -0.06890 0.00000 20 2PZ -0.00486 0.00836 0.04120 0.00000 0.02410 21 5 H 1S -0.10718 0.27744 -0.23457 0.00000 -0.51008 22 6 H 1S 0.02863 -0.09108 0.10751 0.00000 -0.04001 23 7 H 1S 0.01432 -0.05997 -0.06904 0.00000 -0.01001 24 8 H 1S 0.02525 -0.08008 0.00589 0.00000 -0.12555 25 9 H 1S 0.02793 -0.11893 -0.11934 0.00000 0.04989 26 10 H 1S -0.02030 0.08311 0.10332 0.00000 0.01360 11 12 13 14 15 11 3 C 1S 2.07069 12 2S -0.20794 0.78101 13 2PX 0.00055 -0.02261 0.61771 14 2PY 0.00000 0.00000 0.00000 0.81542 15 2PZ -0.00063 0.02769 0.00791 0.00000 0.61571 16 4 C 1S -0.00272 0.00903 0.00758 0.00000 0.00064 17 2S 0.00903 -0.02962 -0.02735 0.00000 0.00037 18 2PX -0.00758 0.02735 0.02146 0.00000 0.00431 19 2PY 0.00000 0.00000 0.00000 -0.26457 0.00000 20 2PZ 0.00064 0.00037 -0.00431 0.00000 -0.03490 21 5 H 1S 0.03004 -0.10320 -0.00701 0.00000 0.12637 22 6 H 1S -0.10884 0.28402 -0.55029 0.00000 -0.06358 23 7 H 1S 0.00254 -0.00683 0.00374 0.00000 -0.02692 24 8 H 1S -0.10794 0.27779 0.21448 0.00000 0.51262 25 9 H 1S -0.01669 0.06166 0.04981 0.00000 -0.05469 26 10 H 1S -0.00156 0.00663 0.00177 0.00000 0.01637 16 17 18 19 20 16 4 C 1S 2.07069 17 2S -0.20794 0.78101 18 2PX -0.00055 0.02261 0.61771 19 2PY 0.00000 0.00000 0.00000 0.81542 20 2PZ -0.00063 0.02769 -0.00791 0.00000 0.61571 21 5 H 1S -0.01669 0.06166 -0.04981 0.00000 -0.05469 22 6 H 1S -0.00156 0.00663 -0.00177 0.00000 0.01637 23 7 H 1S -0.10794 0.27779 -0.21448 0.00000 0.51262 24 8 H 1S 0.00254 -0.00683 -0.00374 0.00000 -0.02692 25 9 H 1S 0.03004 -0.10320 0.00701 0.00000 0.12637 26 10 H 1S -0.10884 0.28402 0.55029 0.00000 -0.06358 21 22 23 24 25 21 5 H 1S 0.60722 22 6 H 1S -0.09355 0.59568 23 7 H 1S 0.00853 -0.00757 0.59719 24 8 H 1S 0.13272 -0.15664 -0.00191 0.59719 25 9 H 1S -0.06235 -0.03671 0.13272 0.00853 0.60722 26 10 H 1S -0.03671 0.00967 -0.15664 -0.00757 -0.09355 26 26 10 H 1S 0.59568 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.07056 2 2S -0.05222 0.79611 3 2PX 0.00000 0.00000 0.60151 4 2PY 0.00000 0.00000 0.00000 0.78168 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.62057 6 2 C 1S 0.00000 -0.00163 -0.00506 0.00000 0.00000 7 2S -0.00163 0.03162 0.10462 0.00000 0.00000 8 2PX -0.00506 0.10462 0.15334 0.00000 0.00000 9 2PY 0.00000 0.00000 0.00000 0.02196 0.00000 10 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00172 11 3 C 1S 0.00000 0.00002 0.00006 0.00000 0.00002 12 2S 0.00002 -0.00175 -0.00436 0.00000 -0.00156 13 2PX 0.00006 -0.00569 -0.00698 0.00000 -0.00125 14 2PY 0.00000 0.00000 0.00000 -0.00143 0.00000 15 2PZ 0.00001 -0.00027 -0.00198 0.00000 -0.00004 16 4 C 1S 0.00000 -0.00336 -0.00304 0.00000 -0.00622 17 2S -0.00339 0.04176 0.03779 0.00000 0.08485 18 2PX -0.00333 0.04494 -0.00668 0.00000 0.06125 19 2PY 0.00000 0.00000 0.00000 0.19258 0.00000 20 2PZ -0.00587 0.07679 0.05780 0.00000 0.03710 21 5 H 1S 0.00014 -0.01102 -0.01281 0.00000 -0.00271 22 6 H 1S 0.00000 0.00045 0.00089 0.00000 0.00003 23 7 H 1S 0.00016 -0.00854 -0.00015 0.00000 -0.01677 24 8 H 1S 0.00001 -0.00162 -0.00186 0.00000 -0.00030 25 9 H 1S -0.00676 0.13705 0.04591 0.00000 0.21751 26 10 H 1S 0.00018 -0.00993 -0.01320 0.00000 -0.00257 6 7 8 9 10 6 2 C 1S 2.07056 7 2S -0.05222 0.79611 8 2PX 0.00000 0.00000 0.60151 9 2PY 0.00000 0.00000 0.00000 0.78168 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.62057 11 3 C 1S 0.00000 -0.00336 -0.00304 0.00000 -0.00622 12 2S -0.00339 0.04176 0.03779 0.00000 0.08485 13 2PX -0.00333 0.04494 -0.00668 0.00000 0.06125 14 2PY 0.00000 0.00000 0.00000 0.19258 0.00000 15 2PZ -0.00587 0.07679 0.05780 0.00000 0.03710 16 4 C 1S 0.00000 0.00002 0.00006 0.00000 0.00002 17 2S 0.00002 -0.00175 -0.00436 0.00000 -0.00156 18 2PX 0.00006 -0.00569 -0.00698 0.00000 -0.00125 19 2PY 0.00000 0.00000 0.00000 -0.00143 0.00000 20 2PZ 0.00001 -0.00027 -0.00198 0.00000 -0.00004 21 5 H 1S -0.00676 0.13705 0.04591 0.00000 0.21751 22 6 H 1S 0.00018 -0.00993 -0.01320 0.00000 -0.00257 23 7 H 1S 0.00001 -0.00162 -0.00186 0.00000 -0.00030 24 8 H 1S 0.00016 -0.00854 -0.00015 0.00000 -0.01677 25 9 H 1S 0.00014 -0.01102 -0.01281 0.00000 -0.00271 26 10 H 1S 0.00000 0.00045 0.00089 0.00000 0.00003 11 12 13 14 15 11 3 C 1S 2.07069 12 2S -0.05165 0.78101 13 2PX 0.00000 0.00000 0.61771 14 2PY 0.00000 0.00000 0.00000 0.81542 15 2PZ 0.00000 0.00000 0.00000 0.00000 0.61571 16 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 -0.00041 -0.00065 0.00000 0.00000 18 2PX 0.00000 -0.00065 -0.00081 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 -0.00136 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00018 21 5 H 1S 0.00020 -0.01170 -0.00016 0.00000 -0.01790 22 6 H 1S -0.00692 0.14082 0.25790 0.00000 0.00246 23 7 H 1S 0.00000 -0.00017 0.00013 0.00000 -0.00035 24 8 H 1S -0.00687 0.13778 0.03613 0.00000 0.22513 25 9 H 1S 0.00000 0.00040 0.00043 0.00000 0.00036 26 10 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 16 17 18 19 20 16 4 C 1S 2.07069 17 2S -0.05165 0.78101 18 2PX 0.00000 0.00000 0.61771 19 2PY 0.00000 0.00000 0.00000 0.81542 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.61571 21 5 H 1S 0.00000 0.00040 0.00043 0.00000 0.00036 22 6 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 23 7 H 1S -0.00687 0.13778 0.03613 0.00000 0.22513 24 8 H 1S 0.00000 -0.00017 0.00013 0.00000 -0.00035 25 9 H 1S 0.00020 -0.01170 -0.00016 0.00000 -0.01790 26 10 H 1S -0.00692 0.14082 0.25790 0.00000 0.00246 21 22 23 24 25 21 5 H 1S 0.60722 22 6 H 1S -0.00551 0.59568 23 7 H 1S 0.00002 -0.00002 0.59719 24 8 H 1S 0.00216 -0.02450 -0.00014 0.59719 25 9 H 1S -0.00372 -0.00003 0.00216 0.00002 0.60722 26 10 H 1S -0.00003 0.00000 -0.02450 -0.00002 -0.00551 26 26 10 H 1S 0.59568 Gross orbital populations: 1 1 1 C 1S 1.99286 2 2S 1.13732 3 2PX 0.94581 4 2PY 0.99479 5 2PZ 0.98820 6 2 C 1S 1.99286 7 2S 1.13732 8 2PX 0.94581 9 2PY 0.99479 10 2PZ 0.98820 11 3 C 1S 1.99293 12 2S 1.14881 13 2PX 0.99300 14 2PY 1.00521 15 2PZ 0.98879 16 4 C 1S 1.99293 17 2S 1.14881 18 2PX 0.99300 19 2PY 1.00521 20 2PZ 0.98879 21 5 H 1S 0.93909 22 6 H 1S 0.93575 23 7 H 1S 0.93743 24 8 H 1S 0.93743 25 9 H 1S 0.93909 26 10 H 1S 0.93575 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.765979 0.401051 -0.025112 0.602954 -0.026403 0.001371 2 C 0.401051 4.765979 0.602954 -0.025112 0.393714 -0.025515 3 C -0.025112 0.602954 4.797252 -0.004044 -0.029556 0.394265 4 C 0.602954 -0.025112 -0.004044 4.797252 0.001193 0.000009 5 H -0.026403 0.393714 -0.029556 0.001193 0.607221 -0.005508 6 H 0.001371 -0.025515 0.394265 0.000009 -0.005508 0.595684 7 H -0.025300 -0.003762 -0.000385 0.392175 0.000022 -0.000017 8 H -0.003762 -0.025300 0.392175 -0.000385 0.002157 -0.024504 9 H 0.393714 -0.026403 0.001193 -0.029556 -0.003720 -0.000032 10 H -0.025515 0.001371 0.000009 0.394265 -0.000032 0.000001 7 8 9 10 1 C -0.025300 -0.003762 0.393714 -0.025515 2 C -0.003762 -0.025300 -0.026403 0.001371 3 C -0.000385 0.392175 0.001193 0.000009 4 C 0.392175 -0.000385 -0.029556 0.394265 5 H 0.000022 0.002157 -0.003720 -0.000032 6 H -0.000017 -0.024504 -0.000032 0.000001 7 H 0.597186 -0.000143 0.002157 -0.024504 8 H -0.000143 0.597186 0.000022 -0.000017 9 H 0.002157 0.000022 0.607221 -0.005508 10 H -0.024504 -0.000017 -0.005508 0.595684 Mulliken atomic charges: 1 1 C -0.058978 2 C -0.058978 3 C -0.128751 4 C -0.128751 5 H 0.060912 6 H 0.064247 7 H 0.062571 8 H 0.062571 9 H 0.060912 10 H 0.064247 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.001934 2 C 0.001934 3 C -0.001934 4 C -0.001934 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): = 301.8405 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0381 Tot= 0.0381 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.4387 YY= -25.1382 ZZ= -22.1705 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8104 YY= -1.8891 ZZ= 1.0786 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2271 XYY= 0.0000 XXY= 0.0000 XXZ= -0.7074 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.4734 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -252.1775 YYYY= -20.3283 ZZZZ= -88.8581 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -51.5053 XXZZ= -60.5373 YYZZ= -20.0542 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.052707641475D+02 E-N=-5.668519318303D+02 KE= 1.519874037883D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -11.03151 15.62441 2 O -11.03127 15.65584 3 O -11.01817 15.63884 4 O -11.01813 15.63984 5 O -1.03456 1.42942 6 O -0.94633 1.50110 7 O -0.78836 1.24932 8 O -0.68103 1.20759 9 O -0.62810 0.88440 10 O -0.56030 1.16620 11 O -0.53959 1.08105 12 O -0.46776 1.18766 13 O -0.43720 1.20496 14 O -0.39660 1.16579 15 O -0.27712 1.35730 16 V 0.25402 1.73256 17 V 0.42252 2.02447 18 V 0.59682 1.97771 19 V 0.61057 2.35351 20 V 0.67192 2.43741 21 V 0.72375 2.82694 22 V 0.74409 2.52068 23 V 0.86049 2.48457 24 V 0.95574 3.40310 25 V 1.00387 2.89897 26 V 1.11738 3.53662 Total kinetic energy from orbitals= 1.519874037883D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Dec 5 11:01:46 2008, MaxMem= 65536000 cpu: 0.0 (Enter /apps/gaussian/g03_d02-opt/l9999.exe) 1\1\GINC-CX1-3-2-7\SP\RHF\STO-3G\C4H6\CALLAN\05-Dec-2008\0\\#p HF/STO- 3G pop=full nosymm geom=check\\butadiene orbitals\\0,1\C,0,0.747352262 5,0.,-0.5444770001\C,0,-0.7473522625,0.,-0.5444770001\C,0,-1.523904992 6,0.,0.5151250518\C,0,1.5239049926,0.,0.5151250518\H,0,-1.1996982698,0 .,-1.5299976019\H,0,-2.601488351,0.,0.4261889387\H,0,1.1368460394,0.,1 .5243731515\H,0,-1.1368460394,0.,1.5243731515\H,0,1.1996982698,0.,-1.5 299976019\H,0,2.601488351,0.,0.4261889387\\Version=AM64L-G03RevD.02\HF =-153.0174431\RMSD=5.649e-05\Thermal=0.\Dipole=0.,0.,-0.015005\PG=C02V [SGV(C4H6)]\\@ THE HURRIEDER I GO, THE BEHINDER I GET. 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 Fri Dec 5 11:01:46 2008.