Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4748. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 31-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\ht1010\Desktop\da\18.chk Default route: MaxDisk=10GB ----------------------- # am1 geom=connectivity ----------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000/1,2,3; 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.29372 -0.69732 -0.2906 H -1.82912 -1.20636 -1.07081 C -1.29383 0.69712 -0.29063 H -1.82931 1.20603 -1.07086 C -0.42781 -1.41248 0.49405 H -0.35671 -2.47842 0.38085 C -0.42807 1.41246 0.49401 H -0.35711 2.4784 0.38073 C 1.52977 -0.68784 -0.23037 H 2.03778 -1.22074 0.55124 H 1.42397 -1.2228 -1.15191 C 1.5297 0.68803 -0.23031 H 2.03758 1.22091 0.55139 H 1.42387 1.22308 -1.15179 H -0.12346 -1.04379 1.45219 H -0.12369 1.04388 1.45218 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.293722 -0.697322 -0.290604 2 1 0 -1.829122 -1.206356 -1.070806 3 6 0 -1.293833 0.697121 -0.290633 4 1 0 -1.829308 1.206034 -1.070862 5 6 0 -0.427811 -1.412481 0.494049 6 1 0 -0.356712 -2.478421 0.380846 7 6 0 -0.428067 1.412457 0.494008 8 1 0 -0.357115 2.478398 0.380725 9 6 0 1.529770 -0.687841 -0.230374 10 1 0 2.037778 -1.220738 0.551237 11 1 0 1.423966 -1.222799 -1.151912 12 6 0 1.529699 0.688034 -0.230310 13 1 0 2.037582 1.220913 0.551392 14 1 0 1.423872 1.223079 -1.151793 15 1 0 -0.123463 -1.043792 1.452185 16 1 0 -0.123686 1.043876 1.452175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074469 0.000000 3 C 1.394443 2.125659 0.000000 4 H 2.125657 2.412389 1.074468 0.000000 5 C 1.370012 2.110670 2.411667 3.357045 0.000000 6 H 2.121591 2.427639 3.378335 4.225068 1.074290 7 C 2.411668 3.357049 1.370007 2.110664 2.824938 8 H 3.378330 4.225063 2.121582 2.427626 3.893171 9 C 2.824151 3.501048 3.145550 3.946718 2.209528 10 H 3.475853 4.193345 3.935297 4.845077 2.473695 11 H 2.898931 3.254140 3.437197 4.060737 2.484802 12 C 3.145561 3.946748 2.824191 3.501110 2.961199 13 H 3.935247 4.845055 3.475873 4.193419 3.607799 14 H 3.437282 4.060872 2.898992 3.254231 3.617140 15 H 2.127643 3.049784 2.727262 3.786474 1.070787 16 H 2.727276 3.786487 2.127642 3.049779 2.654088 6 7 8 9 10 6 H 0.000000 7 C 3.893177 0.000000 8 H 4.956819 1.074289 0.000000 9 C 2.671812 2.961268 3.736154 0.000000 10 H 2.710052 3.607961 4.410011 1.073763 0.000000 11 H 2.663971 3.617132 4.384071 1.070797 1.810382 12 C 3.736106 2.209586 2.671860 1.375875 2.124234 13 H 4.409853 2.473743 2.710160 2.124235 2.441651 14 H 4.384126 2.484794 2.663898 2.124110 3.041288 15 H 1.805640 2.654063 3.688962 2.385558 2.348187 16 H 3.688987 1.070787 1.805643 2.926386 3.257621 11 12 13 14 15 11 H 0.000000 12 C 2.124102 0.000000 13 H 3.041298 1.073762 0.000000 14 H 2.445877 1.070796 1.810383 0.000000 15 H 3.034452 2.926253 3.257366 3.783339 0.000000 16 H 3.783425 2.385595 2.348155 3.034420 2.087668 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 1.293722 0.697322 -0.290604 2 1 0 1.829122 1.206356 -1.070806 3 6 0 1.293833 -0.697121 -0.290633 4 1 0 1.829308 -1.206034 -1.070862 5 6 0 0.427811 1.412481 0.494049 6 1 0 0.356712 2.478421 0.380846 7 6 0 0.428067 -1.412457 0.494008 8 1 0 0.357115 -2.478398 0.380725 9 6 0 -1.529770 0.687841 -0.230374 10 1 0 -2.037778 1.220738 0.551237 11 1 0 -1.423966 1.222799 -1.151912 12 6 0 -1.529699 -0.688034 -0.230310 13 1 0 -2.037582 -1.220913 0.551392 14 1 0 -1.423872 -1.223079 -1.151793 15 1 0 0.123463 1.043792 1.452185 16 1 0 0.123686 -1.043876 1.452175 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4455000 3.6240311 2.3545470 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.7610221670 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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. SCF Done: E(RAM1) = 0.116931169607 A.U. after 14 cycles NFock= 13 Conv=0.50D-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 -- -1.37028 -1.19156 -1.11532 -0.90029 -0.81824 Alpha occ. eigenvalues -- -0.69362 -0.62499 -0.58646 -0.53851 -0.51495 Alpha occ. eigenvalues -- -0.50235 -0.46627 -0.45631 -0.44329 -0.43039 Alpha occ. eigenvalues -- -0.33323 -0.32592 Alpha virt. eigenvalues -- 0.01841 0.03347 0.10182 0.15706 0.15950 Alpha virt. eigenvalues -- 0.16256 0.16989 0.17553 0.17760 0.19185 Alpha virt. eigenvalues -- 0.19432 0.19668 0.20757 0.20893 0.20934 Alpha virt. eigenvalues -- 0.21819 0.22317 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.155895 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.881842 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.155890 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.881843 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172140 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.898361 7 C 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 C 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 C 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.172147 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.898361 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.210896 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.896489 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892977 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.210904 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 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 13 H 0.896492 0.000000 0.000000 0.000000 14 H 0.000000 0.892975 0.000000 0.000000 15 H 0.000000 0.000000 0.891396 0.000000 16 H 0.000000 0.000000 0.000000 0.891394 Mulliken charges: 1 1 C -0.155895 2 H 0.118158 3 C -0.155890 4 H 0.118157 5 C -0.172140 6 H 0.101639 7 C -0.172147 8 H 0.101639 9 C -0.210896 10 H 0.103511 11 H 0.107023 12 C -0.210904 13 H 0.103508 14 H 0.107025 15 H 0.108604 16 H 0.108606 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037737 3 C -0.037733 5 C 0.038103 7 C 0.038098 9 C -0.000362 12 C -0.000370 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5506 Y= 0.0000 Z= 0.0849 Tot= 0.5571 N-N= 1.417610221670D+02 E-N=-2.391807808969D+02 KE=-2.148341632763D+01 1|1| IMPERIAL COLLEGE-CHWS-280|SP|RAM1|ZDO|C6H10|HT1010|31-Oct-2013|0| |# am1 geom=connectivity||Title Card Required||0,1|C,0,-1.29372236,-0. 69732204,-0.29060414|H,0,-1.82912166,-1.20635572,-1.07080607|C,0,-1.29 383335,0.69712071,-0.29063273|H,0,-1.82930774,1.20603358,-1.07086152|C ,0,-0.42781138,-1.41248072,0.49404882|H,0,-0.35671186,-2.47842093,0.38 084554|C,0,-0.42806672,1.41245716,0.49400757|H,0,-0.35711488,2.4783980 7,0.38072533|C,0,1.52976995,-0.68784124,-0.23037404|H,0,2.037778,-1.22 073799,0.5512368|H,0,1.42396551,-1.2227985,-1.1519116|C,0,1.52969852,0 .68803377,-0.23031025|H,0,2.03758186,1.22091293,0.55139245|H,0,1.42387 215,1.22307895,-1.15179309|H,0,-0.12346301,-1.0437919,1.45218548|H,0,- 0.12368648,1.04387565,1.45217529||Version=EM64W-G09RevD.01|State=1-A|H F=0.1169312|RMSD=4.979e-009|Dipole=0.2166268,0.000007,0.033395|PG=C01 [X(C6H10)]||@ EVERY WORD THAT YOU WRITE IS A BLOW THAT SMITES THE DEVIL. -- ST. BERNARD OF CLAIRVAUX Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 31 20:51:11 2013.