Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/pg1910/Desktop/Y3CP w2/Gau-2232.inp" -scrdir="/Users/pg1910/Desktop/Y3CP w2/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 2256. 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: EM64M-G09RevD.01 24-Apr-2013 6-Feb-2014 ****************************************** %chk=PG_RXN_T3_AM1_EN_TSb4.chk ----------------------- # 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 -1.25508 -0.69875 0.28665 C -0.38371 -1.41424 -0.51231 C -0.38373 1.41425 -0.51228 C -1.25509 0.69873 0.28666 H -0.27225 2.4982 -0.37024 H -0.27222 -2.49819 -0.3703 C 1.456 0.69146 0.25206 H 2.00078 1.24139 -0.52978 H 1.30075 1.24146 1.19153 C 1.45599 -0.69145 0.2521 H 2.00079 -1.24144 -0.52968 H 1.3007 -1.24139 1.1916 H -1.84308 1.22267 1.05725 H -1.84307 -1.22271 1.05722 H -0.0894 1.04731 -1.50747 H -0.08936 -1.04726 -1.50748 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255076 -0.698750 0.286649 2 6 0 -0.383707 -1.414241 -0.512306 3 6 0 -0.383732 1.414249 -0.512281 4 6 0 -1.255085 0.698729 0.286662 5 1 0 -0.272254 2.498199 -0.370240 6 1 0 -0.272221 -2.498193 -0.370297 7 6 0 1.456004 0.691460 0.252062 8 1 0 2.000781 1.241394 -0.529776 9 1 0 1.300754 1.241457 1.191531 10 6 0 1.455991 -0.691452 0.252104 11 1 0 2.000788 -1.241442 -0.529681 12 1 0 1.300695 -1.241394 1.191597 13 1 0 -1.843080 1.222666 1.057251 14 1 0 -1.843068 -1.222710 1.057223 15 1 0 -0.089402 1.047306 -1.507470 16 1 0 -0.089359 -1.047257 -1.507476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381861 0.000000 3 C 2.421218 2.828490 0.000000 4 C 1.397479 2.421217 1.381859 0.000000 5 H 3.408508 3.916605 1.098886 2.153037 0.000000 6 H 2.153039 1.098885 3.916605 3.408508 4.996392 7 C 3.046939 2.898753 2.119262 2.711320 2.576517 8 H 3.877024 3.569101 2.390834 3.400253 2.602249 9 H 3.333989 3.576758 2.402150 2.765078 2.548114 10 C 2.711297 2.119253 2.898766 3.046921 3.680763 11 H 3.400229 2.390811 3.569164 3.877033 4.379162 12 H 2.765024 2.402160 3.576721 3.333916 4.347190 13 H 2.152072 3.398023 2.151704 1.101842 2.476330 14 H 1.101841 2.151706 3.398023 2.152073 4.283722 15 H 2.761588 2.671363 1.100763 2.167771 1.852517 16 H 2.167773 1.100764 2.671344 2.761578 3.727870 6 7 8 9 10 6 H 0.000000 7 C 3.680758 0.000000 8 H 4.379096 1.100218 0.000000 9 H 4.347245 1.099637 1.858208 0.000000 10 C 2.576512 1.382912 2.155000 2.154706 0.000000 11 H 2.602191 2.154999 2.482836 3.101194 1.100218 12 H 2.548160 2.154709 3.101206 2.482851 1.099636 13 H 4.283723 3.437218 4.158638 3.146756 3.898202 14 H 2.476334 3.898231 4.833792 3.996720 3.437185 15 H 3.727888 2.368725 2.315690 3.042176 2.916782 16 H 1.852520 2.916720 3.250001 3.802008 2.368718 11 12 13 14 15 11 H 0.000000 12 H 1.858206 0.000000 13 H 4.833788 3.996619 0.000000 14 H 4.158587 3.146689 2.445376 0.000000 15 H 3.250128 3.802036 3.111902 3.847852 0.000000 16 H 2.315708 3.042192 3.847845 3.111906 2.094563 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 1.255076 -0.698751 -0.286649 2 6 0 0.383706 -1.414241 0.512306 3 6 0 0.383733 1.414249 0.512281 4 6 0 1.255085 0.698728 -0.286662 5 1 0 0.272256 2.498199 0.370240 6 1 0 0.272220 -2.498193 0.370297 7 6 0 -1.456004 0.691461 -0.252062 8 1 0 -2.000780 1.241395 0.529776 9 1 0 -1.300753 1.241458 -1.191531 10 6 0 -1.455991 -0.691451 -0.252104 11 1 0 -2.000789 -1.241441 0.529681 12 1 0 -1.300696 -1.241393 -1.191597 13 1 0 1.843081 1.222665 -1.057251 14 1 0 1.843067 -1.222711 -1.057223 15 1 0 0.089403 1.047306 1.507470 16 1 0 0.089358 -1.047257 1.507476 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764332 3.8583415 2.4541533 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 142.1997462978 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) = 0.111654645305 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 1.0052 ********************************************************************** 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 -- -1.36476 -1.17080 -1.10552 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03378 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20546 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165123 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169138 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169139 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165124 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.897614 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897613 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 H 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 4.212141 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.895379 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.891995 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.212139 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.895378 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891996 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 H 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 H 0.000000 0.000000 0.000000 0.000000 10 C 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 0.878539 0.000000 0.000000 0.000000 14 H 0.000000 0.878539 0.000000 0.000000 15 H 0.000000 0.000000 0.890072 0.000000 16 H 0.000000 0.000000 0.000000 0.890072 Mulliken charges: 1 1 C -0.165123 2 C -0.169138 3 C -0.169139 4 C -0.165124 5 H 0.102386 6 H 0.102387 7 C -0.212141 8 H 0.104621 9 H 0.108005 10 C -0.212139 11 H 0.104622 12 H 0.108004 13 H 0.121461 14 H 0.121461 15 H 0.109928 16 H 0.109928 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043662 2 C 0.043177 3 C 0.043176 4 C -0.043663 7 C 0.000485 10 C 0.000487 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5460 Y= 0.0000 Z= 0.1266 Tot= 0.5605 N-N= 1.421997462978D+02 E-N=-2.403671471685D+02 KE=-2.140088076842D+01 1\1\GINC-DYN1176-107\SP\RAM1\ZDO\C6H10\PG1910\06-Feb-2014\0\\# am1 geo m=connectivity\\Title Card Required\\0,1\C,0,-1.255076,-0.69875,0.2866 49\C,0,-0.383707,-1.414241,-0.512306\C,0,-0.383732,1.414249,-0.512281\ C,0,-1.255085,0.698729,0.286662\H,0,-0.272254,2.498199,-0.37024\H,0,-0 .272221,-2.498193,-0.370297\C,0,1.456004,0.69146,0.252062\H,0,2.000781 ,1.241394,-0.529776\H,0,1.300754,1.241457,1.191531\C,0,1.455991,-0.691 452,0.252104\H,0,2.000788,-1.241442,-0.529681\H,0,1.300695,-1.241394,1 .191597\H,0,-1.84308,1.222666,1.057251\H,0,-1.843068,-1.22271,1.057223 \H,0,-0.089402,1.047306,-1.50747\H,0,-0.089359,-1.047257,-1.507476\\Ve rsion=EM64M-G09RevD.01\State=1-A\HF=0.1116546\RMSD=5.968e-09\Dipole=0. 2148171,-0.0000059,-0.0498077\PG=C01 [X(C6H10)]\\@ ... FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS, WHEN HE HAS SUFFERED LONG AND WANDERED FAR. -- HOMER Job cpu time: 0 days 0 hours 0 minutes 7.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 6 14:05:40 2014.