Entering Link 1 = C:\G09W\l1.exe PID= 1088. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 13-Dec-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\sp3609\Computational Labs\module 3\butadiene\MOs of ts butadiene.chk ----------------------------------- # ram1 scrf=check geom=connectivity ----------------------------------- 1/38=1,40=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,70=2,116=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; --------- MOs of ts --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.42674 1.4126 0.49435 C 1.29285 0.69848 -0.29092 C 1.29429 -0.69596 -0.29086 C 0.42949 -1.41212 0.49412 C -1.53044 0.6867 -0.23015 C -1.5289 -0.68926 -0.2304 H 0.35444 2.47848 0.38157 H 0.12338 1.04301 1.45248 H 1.82709 1.208 -1.0716 H 1.83012 -1.20447 -1.0711 H 0.35988 -2.47819 0.38118 H 0.12468 -1.04373 1.45222 H -2.03921 1.21902 0.55137 H -1.42556 1.22184 -1.1517 H -1.42278 -1.22349 -1.15233 H -2.03625 -1.22304 0.55102 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.426739 1.412596 0.494345 2 6 0 1.292855 0.698476 -0.290919 3 6 0 1.294291 -0.695965 -0.290858 4 6 0 0.429490 -1.412122 0.494124 5 6 0 -1.530437 0.686698 -0.230147 6 6 0 -1.528903 -0.689255 -0.230397 7 1 0 0.354440 2.478480 0.381570 8 1 0 0.123378 1.043007 1.452476 9 1 0 1.827089 1.207998 -1.071604 10 1 0 1.830123 -1.204471 -1.071099 11 1 0 0.359879 -2.478191 0.381178 12 1 0 0.124682 -1.043728 1.452224 13 1 0 -2.039215 1.219020 0.551373 14 1 0 -1.425557 1.221843 -1.151698 15 1 0 -1.422781 -1.223490 -1.152332 16 1 0 -2.036247 -1.223036 0.551022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369950 0.000000 3 C 2.411476 1.394441 0.000000 4 C 2.824719 2.411704 1.370022 0.000000 5 C 2.209605 2.823970 3.145557 2.961575 0.000000 6 C 2.961007 3.145120 2.823850 2.209699 1.375954 7 H 1.074269 2.121621 3.378250 3.892952 2.671599 8 H 1.070812 2.127393 2.726586 2.653261 2.386059 9 H 2.110696 1.074472 2.125679 3.357055 3.500398 10 H 3.356954 2.125687 1.074463 2.110644 3.946781 11 H 3.893007 3.378368 2.121577 1.074294 3.736781 12 H 2.653732 2.727351 2.127735 1.070783 2.926459 13 H 2.474197 3.476077 3.935579 3.608418 1.073776 14 H 2.485326 2.899072 3.437530 3.617693 1.070811 15 H 3.616796 3.436664 2.898776 2.485418 2.123872 16 H 3.607778 3.934970 3.475493 2.473630 2.124419 6 7 8 9 10 6 C 0.000000 7 H 3.735777 0.000000 8 H 2.926230 1.805772 0.000000 9 H 3.945869 2.427866 3.049727 0.000000 10 H 3.500755 4.225164 3.785837 2.412471 0.000000 11 H 2.672417 4.956674 3.688149 4.225076 2.427568 12 H 2.385625 3.688500 2.086735 3.786577 3.049840 13 H 2.124405 2.710103 2.349420 4.193147 4.845359 14 H 2.124093 2.664289 3.035276 3.253662 4.061152 15 H 1.070809 4.383600 3.783204 4.059594 3.253973 16 H 1.073749 4.409684 3.257537 4.844400 4.192903 11 12 13 14 15 11 H 0.000000 12 H 1.805586 0.000000 13 H 4.410667 3.257914 0.000000 14 H 4.384945 3.783710 1.810259 0.000000 15 H 2.665296 3.034907 3.041127 2.445335 0.000000 16 H 2.710291 2.348176 2.442058 3.041321 1.810458 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.426739 1.412596 0.494345 2 6 0 1.292855 0.698476 -0.290919 3 6 0 1.294291 -0.695965 -0.290858 4 6 0 0.429490 -1.412122 0.494124 5 6 0 -1.530437 0.686698 -0.230147 6 6 0 -1.528903 -0.689255 -0.230397 7 1 0 0.354440 2.478480 0.381570 8 1 0 0.123378 1.043007 1.452476 9 1 0 1.827089 1.207998 -1.071604 10 1 0 1.830123 -1.204471 -1.071099 11 1 0 0.359879 -2.478191 0.381178 12 1 0 0.124682 -1.043728 1.452224 13 1 0 -2.039215 1.219020 0.551373 14 1 0 -1.425557 1.221843 -1.151698 15 1 0 -1.422781 -1.223490 -1.152332 16 1 0 -2.036247 -1.223036 0.551022 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4453576 3.6241167 2.3548203 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.7616129546 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.116941475179 A.U. after 14 cycles Convg = 0.5325D-08 -V/T = 1.0054 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.37030 -1.19152 -1.11531 -0.90030 -0.81822 Alpha occ. eigenvalues -- -0.69363 -0.62500 -0.58644 -0.53850 -0.51494 Alpha occ. eigenvalues -- -0.50234 -0.46628 -0.45629 -0.44330 -0.43039 Alpha occ. eigenvalues -- -0.33321 -0.32593 Alpha virt. eigenvalues -- 0.01842 0.03346 0.10181 0.15706 0.15951 Alpha virt. eigenvalues -- 0.16256 0.16989 0.17554 0.17760 0.19185 Alpha virt. eigenvalues -- 0.19432 0.19668 0.20756 0.20892 0.20935 Alpha virt. eigenvalues -- 0.21819 0.22318 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172075 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.155933 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.155864 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172154 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.210951 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.210888 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.898333 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.891409 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.881830 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.881846 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.898362 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891394 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.896491 0.000000 0.000000 0.000000 14 H 0.000000 0.893008 0.000000 0.000000 15 H 0.000000 0.000000 0.893006 0.000000 16 H 0.000000 0.000000 0.000000 0.896455 Mulliken atomic charges: 1 1 C -0.172075 2 C -0.155933 3 C -0.155864 4 C -0.172154 5 C -0.210951 6 C -0.210888 7 H 0.101667 8 H 0.108591 9 H 0.118170 10 H 0.118154 11 H 0.101638 12 H 0.108606 13 H 0.103509 14 H 0.106992 15 H 0.106994 16 H 0.103545 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.038182 2 C -0.037762 3 C -0.037710 4 C 0.038090 5 C -0.000450 6 C -0.000350 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5508 Y= -0.0006 Z= 0.0850 Tot= 0.5574 N-N= 1.417616129546D+02 E-N=-2.391821489721D+02 KE=-2.148338410957D+01 1|1|UNPC-CHWS-272|SP|RAM1|ZDO|C6H10|SP3609|13-Dec-2011|0||# ram1 scrf= check geom=connectivity||MOs of ts||0,1|C,0,0.42673877,1.41259573,0.49 434502|C,0,1.29285487,0.69847589,-0.29091854|C,0,1.29429137,-0.6959646 ,-0.29085781|C,0,0.4294896,-1.41212165,0.49412435|C,0,-1.53043676,0.68 669797,-0.23014715|C,0,-1.5289031,-0.68925506,-0.23039733|H,0,0.354440 11,2.47847952,0.3815697|H,0,0.12337768,1.04300654,1.45247559|H,0,1.827 08904,1.20799785,-1.07160446|H,0,1.8301231,-1.20447144,-1.0710989|H,0, 0.3598789,-2.47819115,0.38117755|H,0,0.12468198,-1.04372778,1.45222359 |H,0,-2.03921486,1.21901962,0.55137335|H,0,-1.42555709,1.2218433,-1.15 169827|H,0,-1.4227805,-1.22349002,-1.15233173|H,0,-2.03624682,-1.22303 613,0.55102241||Version=IA32W-G09RevB.01|State=1-A|HF=0.1169415|RMSD=5 .325e-009|Dipole=-0.216716,-0.0002527,0.0334349|PG=C01 [X(C6H10)]||@ KNOWLEDGE IS EXPERIMENT'S DAUGHTER. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 13 11:18:09 2011.