Entering Link 1 = C:\G09W\l1.exe PID= 4848. 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 28-Feb-2012 ****************************************** %chk=H:\Computational\Addition of Chlorocarbene\ClcMOpm6.chk ----------------------- # pm6 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=3900000/1,2,3; 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; -------- ClcMOPM6 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.79323 0.66815 0.05422 C 1.96904 0.66748 -1.37487 C 0.88872 1.52842 -0.79619 C -0.26594 0.76961 -0.16611 C -0.26593 -0.7696 -0.16617 C -1.59634 1.49986 -0.2961 C 0.88872 -1.52835 -0.7963 C 1.96904 -0.66737 -1.37492 C -2.79323 -0.66815 0.05417 C -1.59634 -1.49983 -0.29621 C -0.02089 -0.00004 1.13321 Cl 1.59612 -0.00007 1.79467 H -3.6883 1.23857 0.30008 H 2.79555 1.22931 -1.81226 H 0.51093 2.20084 -1.59687 H 1.33623 2.19825 -0.02564 H -1.71869 1.85517 -1.34435 H -1.56886 2.41278 0.33567 H 0.51094 -2.20072 -1.59703 H 1.33624 -2.19825 -0.0258 H 2.79555 -1.22917 -1.81235 H -3.6883 -1.2386 0.29999 H -1.71869 -1.85507 -1.34449 H -1.56885 -2.4128 0.33549 H -0.7695 -0.00007 1.92973 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.793230 0.668149 0.054219 2 6 0 1.969038 0.667479 -1.374866 3 6 0 0.888724 1.528415 -0.796190 4 6 0 -0.265935 0.769611 -0.166110 5 6 0 -0.265935 -0.769598 -0.166168 6 6 0 -1.596340 1.499856 -0.296099 7 6 0 0.888725 -1.528353 -0.796305 8 6 0 1.969039 -0.667372 -1.374915 9 6 0 -2.793230 -0.668155 0.054168 10 6 0 -1.596339 -1.499834 -0.296213 11 6 0 -0.020895 -0.000043 1.133209 12 17 0 1.596119 -0.000070 1.794674 13 1 0 -3.688298 1.238571 0.300081 14 1 0 2.795546 1.229315 -1.812262 15 1 0 0.510935 2.200840 -1.596867 16 1 0 1.336234 2.198251 -0.025639 17 1 0 -1.718694 1.855173 -1.344347 18 1 0 -1.568855 2.412778 0.335674 19 1 0 0.510937 -2.200718 -1.597032 20 1 0 1.336235 -2.198245 -0.025804 21 1 0 2.795547 -1.229174 -1.812354 22 1 0 -3.688297 -1.238596 0.299987 23 1 0 -1.718692 -1.855072 -1.344487 24 1 0 -1.568853 -2.412803 0.335491 25 1 0 -0.769497 -0.000074 1.929725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.972071 0.000000 3 C 3.875570 1.497717 0.000000 4 C 2.538909 2.542957 1.518559 0.000000 5 C 2.915975 2.919117 2.647834 1.539209 0.000000 6 C 1.499002 3.816872 2.535044 1.523198 2.633872 7 C 4.370904 2.514655 3.056768 2.647834 1.518559 8 C 5.148325 1.334851 2.514655 2.919117 2.542957 9 C 1.336303 5.148325 4.370905 2.915975 2.538909 10 C 2.501100 4.309600 3.949152 2.633872 1.523198 11 C 3.049023 3.270452 2.624151 1.529916 1.529915 12 Cl 4.768866 3.260471 3.090186 2.811463 2.811462 13 H 1.089484 5.927651 4.715395 3.485660 3.995335 14 H 5.918875 1.090912 2.181246 3.506253 4.009731 15 H 3.999092 2.127568 1.111739 2.167720 3.387318 16 H 4.404550 2.136379 1.114762 2.151206 3.375621 17 H 2.125945 3.874393 2.684376 2.162682 3.223048 18 H 2.149893 4.299849 2.846561 2.156243 3.475192 19 H 4.677023 3.225209 3.832820 3.387318 2.167719 20 H 5.027435 3.229982 3.831679 3.375620 2.151206 21 H 6.190183 2.114665 3.503265 4.009730 3.506253 22 H 2.120666 6.200298 5.459586 3.995335 3.485660 23 H 3.078580 4.468058 4.306650 3.223048 2.162682 24 H 3.327233 4.993009 4.780543 3.475192 2.156243 25 H 2.838933 4.343446 3.537879 2.288780 2.288779 6 7 8 9 10 6 C 0.000000 7 C 3.949152 0.000000 8 C 4.309600 1.497717 0.000000 9 C 2.501100 3.875569 4.972071 0.000000 10 C 2.999690 2.535044 3.816872 1.499002 0.000000 11 C 2.602815 2.624150 3.270451 3.049023 2.602814 12 Cl 4.100354 3.090182 3.260469 4.768865 4.100352 13 H 2.190888 5.459585 6.200298 2.120666 3.497245 14 H 4.654095 3.503265 2.114665 6.190183 5.388442 15 H 2.573710 3.832820 3.225209 4.677024 4.452785 16 H 3.026697 3.831679 3.229982 5.027436 4.727475 17 H 1.113572 4.306650 4.468058 3.078580 3.517048 18 H 1.110549 4.780542 4.993009 3.327233 3.963403 19 H 4.452785 1.111739 2.127568 3.999091 2.573709 20 H 4.727474 1.114761 2.136379 4.404549 3.026696 21 H 5.388442 2.181246 1.090912 5.918874 4.654095 22 H 3.497245 4.715394 5.927651 1.089484 2.190888 23 H 3.517048 2.684375 3.874392 2.125945 1.113572 24 H 3.963403 2.846560 4.299849 2.149893 1.110549 25 H 2.808515 3.537877 4.343445 2.838932 2.808513 11 12 13 14 15 11 C 0.000000 12 Cl 1.747074 0.000000 13 H 3.959560 5.629663 0.000000 14 H 4.256696 3.994997 6.819260 0.000000 15 H 3.546836 4.186189 4.707221 2.491928 0.000000 16 H 2.831470 2.865954 5.125720 2.502089 1.774791 17 H 3.530245 4.927815 2.638879 4.581376 2.270352 18 H 2.975558 4.238818 2.423235 5.006217 2.846956 19 H 3.546834 4.186185 5.749898 4.126850 4.401558 20 H 2.831467 2.865947 6.096216 4.131488 4.743555 21 H 4.256695 3.994994 7.252062 2.458489 4.126850 22 H 3.959560 5.629662 2.477168 7.252062 5.749898 23 H 3.530244 4.927812 4.019276 5.487312 4.635230 24 H 2.975557 4.238814 4.222066 6.076664 5.417124 25 H 1.093089 2.369468 3.565022 5.312570 4.349757 16 17 18 19 20 16 H 0.000000 17 H 3.345037 0.000000 18 H 2.935321 1.776469 0.000000 19 H 4.743555 4.635230 5.417124 0.000000 20 H 4.396496 5.244173 5.461845 1.774791 0.000000 21 H 4.131487 5.487313 6.076664 2.491928 2.502089 22 H 6.096217 4.019276 4.222066 4.707220 5.125719 23 H 5.244173 3.710245 4.589110 2.270351 3.345037 24 H 5.461846 4.589110 4.825581 2.846955 2.935320 25 H 3.618036 3.881039 3.000305 4.349754 3.618032 21 22 23 24 25 21 H 0.000000 22 H 6.819260 0.000000 23 H 4.581375 2.638879 0.000000 24 H 5.006216 2.423235 1.776469 0.000000 25 H 5.312568 3.565021 3.881037 3.000302 0.000000 Stoichiometry C11H13Cl Framework group C1[X(C11H13Cl)] Deg. of freedom 69 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 -2.793230 0.668149 0.054219 2 6 0 1.969038 0.667479 -1.374866 3 6 0 0.888724 1.528415 -0.796190 4 6 0 -0.265935 0.769611 -0.166110 5 6 0 -0.265935 -0.769598 -0.166168 6 6 0 -1.596340 1.499856 -0.296099 7 6 0 0.888725 -1.528353 -0.796305 8 6 0 1.969039 -0.667372 -1.374915 9 6 0 -2.793230 -0.668155 0.054168 10 6 0 -1.596339 -1.499834 -0.296213 11 6 0 -0.020895 -0.000043 1.133209 12 17 0 1.596119 -0.000070 1.794674 13 1 0 -3.688298 1.238571 0.300081 14 1 0 2.795546 1.229315 -1.812262 15 1 0 0.510935 2.200840 -1.596867 16 1 0 1.336234 2.198251 -0.025639 17 1 0 -1.718694 1.855173 -1.344347 18 1 0 -1.568855 2.412778 0.335674 19 1 0 0.510937 -2.200718 -1.597032 20 1 0 1.336235 -2.198245 -0.025804 21 1 0 2.795547 -1.229174 -1.812354 22 1 0 -3.688297 -1.238596 0.299987 23 1 0 -1.718692 -1.855072 -1.344487 24 1 0 -1.568853 -2.412803 0.335491 25 1 0 -0.769497 -0.000074 1.929725 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2635520 0.7215396 0.7015092 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 66 basis functions, 402 primitive gaussians, 67 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.6123506450 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 66 RedAO= F NBF= 66 NBsUse= 66 1.00D-04 NBFU= 66 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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=921684. SCF Done: E(RPM6) = 0.319928439573E-01 A.U. after 16 cycles Convg = 0.8594D-08 -V/T = 1.0008 ********************************************************************** 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) (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) (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 -- -1.14267 -1.03959 -1.00098 -0.99139 -0.94113 Alpha occ. eigenvalues -- -0.91832 -0.86815 -0.82831 -0.75706 -0.72572 Alpha occ. eigenvalues -- -0.64421 -0.63174 -0.59347 -0.59276 -0.58129 Alpha occ. eigenvalues -- -0.55625 -0.54902 -0.53701 -0.50252 -0.49942 Alpha occ. eigenvalues -- -0.48712 -0.48159 -0.46947 -0.45847 -0.45460 Alpha occ. eigenvalues -- -0.43484 -0.40610 -0.39534 -0.37995 -0.36247 Alpha occ. eigenvalues -- -0.35640 -0.34595 Alpha virt. eigenvalues -- 0.04083 0.04917 0.05166 0.08828 0.12780 Alpha virt. eigenvalues -- 0.13312 0.13849 0.14966 0.15290 0.15442 Alpha virt. eigenvalues -- 0.15921 0.16655 0.17075 0.17616 0.20136 Alpha virt. eigenvalues -- 0.20305 0.20705 0.20903 0.21288 0.21340 Alpha virt. eigenvalues -- 0.21720 0.22147 0.22290 0.22428 0.22589 Alpha virt. eigenvalues -- 0.23112 0.23298 0.23353 0.24046 3.28186 Alpha virt. eigenvalues -- 3.28309 3.28570 3.29812 3.29825 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.155616 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.146658 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.279036 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.955998 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.955999 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.287771 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 Cl 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 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 C 4.279036 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.146658 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.155616 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.287771 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.187583 0.000000 12 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 7.127712 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.860174 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.863196 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852384 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839606 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.842381 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849826 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 Cl 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.852384 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.839606 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.863196 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.860174 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.842381 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849826 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 Cl 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.819409 Mulliken atomic charges: 1 1 C -0.155616 2 C -0.146658 3 C -0.279036 4 C 0.044002 5 C 0.044001 6 C -0.287771 7 C -0.279036 8 C -0.146658 9 C -0.155616 10 C -0.287771 11 C -0.187583 12 Cl -0.127712 13 H 0.139826 14 H 0.136804 15 H 0.147616 16 H 0.160394 17 H 0.157619 18 H 0.150174 19 H 0.147616 20 H 0.160394 21 H 0.136804 22 H 0.139826 23 H 0.157619 24 H 0.150174 25 H 0.180591 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015791 2 C -0.009854 3 C 0.028974 4 C 0.044002 5 C 0.044001 6 C 0.020022 7 C 0.028974 8 C -0.009854 9 C -0.015791 10 C 0.020022 11 C -0.006993 12 Cl -0.127712 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5741 Y= 0.0000 Z= -1.3876 Tot= 2.0984 N-N= 4.046123506450D+02 E-N=-7.291190501417D+02 KE=-4.017505313419D+01 1|1|UNPC-CHWS-266|SP|RPM6|ZDO|C11H13Cl1|RAM209|28-Feb-2012|0||# pm6 ge om=connectivity||ClcMOPM6||0,1|C,0,-2.79323041,0.66814873,0.05421909|C ,0,1.96903845,0.66747921,-1.37486563|C,0,0.88872357,1.52841521,-0.7961 9004|C,0,-0.26593524,0.76961128,-0.16611|C,0,-0.26593476,-0.76959752,- 0.16616822|C,0,-1.59634027,1.49985608,-0.29609944|C,0,0.88872494,-1.52 835273,-0.79630457|C,0,1.96903911,-0.66737228,-1.37491536|C,0,-2.79322 971,-0.66815456,0.05416848|C,0,-1.59633861,-1.49983403,-0.29621287|C,0 ,-0.02089488,-0.00004277,1.13320885|Cl,0,1.59611882,-0.00006962,1.7946 7371|H,0,-3.68829835,1.23857103,0.30008057|H,0,2.79554564,1.22931482,- 1.81226238|H,0,0.51093474,2.20084023,-1.5968672|H,0,1.33623373,2.19825 08,-0.02563946|H,0,-1.71869402,1.85517332,-1.34434663|H,0,-1.56885534, 2.41277773,0.3356739|H,0,0.51093682,-2.20071803,-1.59703219|H,0,1.3362 3524,-2.1982454,-0.02580383|H,0,2.79554703,-1.22917439,-1.81235389|H,0 ,-3.68829705,-1.23859647,0.29998653|H,0,-1.71869182,-1.85507216,-1.344 48686|H,0,-1.56885265,-2.41280345,0.33549143|H,0,-0.76949707,-0.000074 27,1.92972504||Version=IA32W-G09RevB.01|State=1-A|HF=0.0319928|RMSD=8. 594e-009|Dipole=-0.6193179,0.0000194,-0.5459214|PG=C01 [X(C11H13Cl1)]| |@ THE GREAT THING ABOUT BEING IMPERFECT IS THE JOY IT BRINGS OTHERS. -- SIGN OUTSIDE LAKE AGASSIZ JR. HIGH SCHOOL, FARGO, N.D. 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 Feb 28 13:12:16 2012.