Entering Link 1 = C:\G09W\l1.exe PID= 4868. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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. 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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 C.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: EM64W-G09RevC.01 23-Sep-2011 29-Oct-2012 ****************************************** --------------------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity opt=noeigen --------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ Boat Reactant TS 6-31G g ------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.10492 1.21881 0.1758 C -1.42846 -0.00229 -0.41191 C -1.10077 -1.22116 0.17822 C 1.10461 -1.21891 0.17583 C 1.42816 0.00228 -0.41185 C 1.10125 1.22126 0.17824 H -1.33121 2.14493 -0.34636 H -1.61493 -0.00356 -1.48701 H 1.61545 0.00367 -1.48679 H 1.10992 1.29982 1.26221 H 1.32594 2.14911 -0.34151 H -1.11531 1.30007 1.25956 H -1.32515 -2.14947 -0.34081 H -1.10989 -1.29908 1.26225 H 1.11576 -1.30069 1.25952 H 1.3302 -2.14478 -0.34707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 estimate D2E/DX2 ! ! R2 R(1,6) 2.2062 estimate D2E/DX2 ! ! R3 R(1,7) 1.087 estimate D2E/DX2 ! ! R4 R(1,10) 2.4683 estimate D2E/DX2 ! ! R5 R(1,11) 2.6537 estimate D2E/DX2 ! ! R6 R(1,12) 1.0868 estimate D2E/DX2 ! ! R7 R(2,3) 1.3933 estimate D2E/DX2 ! ! R8 R(2,5) 2.8566 estimate D2E/DX2 ! ! R9 R(2,8) 1.0911 estimate D2E/DX2 ! ! R10 R(3,4) 2.2054 estimate D2E/DX2 ! ! R11 R(3,13) 1.087 estimate D2E/DX2 ! ! R12 R(3,14) 1.0869 estimate D2E/DX2 ! ! R13 R(3,15) 2.4675 estimate D2E/DX2 ! ! R14 R(3,16) 2.653 estimate D2E/DX2 ! ! R15 R(4,5) 1.3933 estimate D2E/DX2 ! ! R16 R(4,13) 2.6527 estimate D2E/DX2 ! ! R17 R(4,14) 2.4679 estimate D2E/DX2 ! ! R18 R(4,15) 1.0868 estimate D2E/DX2 ! ! R19 R(4,16) 1.087 estimate D2E/DX2 ! ! R20 R(5,6) 1.3932 estimate D2E/DX2 ! ! R21 R(5,9) 1.0911 estimate D2E/DX2 ! ! R22 R(6,7) 2.6543 estimate D2E/DX2 ! ! R23 R(6,10) 1.0868 estimate D2E/DX2 ! ! R24 R(6,11) 1.087 estimate D2E/DX2 ! ! R25 R(6,12) 2.4675 estimate D2E/DX2 ! ! A1 A(2,1,6) 103.5123 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.7188 estimate D2E/DX2 ! ! A3 A(2,1,10) 115.0116 estimate D2E/DX2 ! ! A4 A(2,1,11) 115.9594 estimate D2E/DX2 ! ! A5 A(2,1,12) 118.9425 estimate D2E/DX2 ! ! A6 A(7,1,10) 111.733 estimate D2E/DX2 ! ! A7 A(7,1,11) 78.3679 estimate D2E/DX2 ! ! A8 A(7,1,12) 114.4135 estimate D2E/DX2 ! ! A9 A(10,1,11) 41.6107 estimate D2E/DX2 ! ! A10 A(10,1,12) 64.3563 estimate D2E/DX2 ! ! A11 A(11,1,12) 100.191 estimate D2E/DX2 ! ! A12 A(1,2,3) 122.2378 estimate D2E/DX2 ! ! A13 A(1,2,5) 76.4893 estimate D2E/DX2 ! ! A14 A(1,2,8) 117.1496 estimate D2E/DX2 ! ! A15 A(3,2,5) 76.4795 estimate D2E/DX2 ! ! A16 A(3,2,8) 117.1617 estimate D2E/DX2 ! ! A17 A(5,2,8) 99.8411 estimate D2E/DX2 ! ! A18 A(2,3,4) 103.523 estimate D2E/DX2 ! ! A19 A(2,3,13) 119.7569 estimate D2E/DX2 ! ! A20 A(2,3,14) 118.8944 estimate D2E/DX2 ! ! A21 A(2,3,15) 115.1551 estimate D2E/DX2 ! ! A22 A(2,3,16) 115.8612 estimate D2E/DX2 ! ! A23 A(13,3,14) 114.4118 estimate D2E/DX2 ! ! A24 A(13,3,15) 111.5403 estimate D2E/DX2 ! ! A25 A(13,3,16) 78.304 estimate D2E/DX2 ! ! A26 A(14,3,15) 64.4153 estimate D2E/DX2 ! ! A27 A(14,3,16) 100.3819 estimate D2E/DX2 ! ! A28 A(15,3,16) 41.6209 estimate D2E/DX2 ! ! A29 A(3,4,5) 103.5068 estimate D2E/DX2 ! ! A30 A(5,4,13) 115.9773 estimate D2E/DX2 ! ! A31 A(5,4,14) 114.9932 estimate D2E/DX2 ! ! A32 A(5,4,15) 118.9556 estimate D2E/DX2 ! ! A33 A(5,4,16) 119.6994 estimate D2E/DX2 ! ! A34 A(13,4,14) 41.6201 estimate D2E/DX2 ! ! A35 A(13,4,15) 100.2068 estimate D2E/DX2 ! ! A36 A(13,4,16) 78.3225 estimate D2E/DX2 ! ! A37 A(14,4,15) 64.3939 estimate D2E/DX2 ! ! A38 A(14,4,16) 111.7351 estimate D2E/DX2 ! ! A39 A(15,4,16) 114.4215 estimate D2E/DX2 ! ! A40 A(2,5,4) 76.4905 estimate D2E/DX2 ! ! A41 A(2,5,6) 76.5126 estimate D2E/DX2 ! ! A42 A(2,5,9) 99.8827 estimate D2E/DX2 ! ! A43 A(4,5,6) 122.2575 estimate D2E/DX2 ! ! A44 A(4,5,9) 117.1615 estimate D2E/DX2 ! ! A45 A(6,5,9) 117.1568 estimate D2E/DX2 ! ! A46 A(1,6,5) 103.4857 estimate D2E/DX2 ! ! A47 A(5,6,7) 115.8359 estimate D2E/DX2 ! ! A48 A(5,6,10) 118.9341 estimate D2E/DX2 ! ! A49 A(5,6,11) 119.725 estimate D2E/DX2 ! ! A50 A(5,6,12) 115.1085 estimate D2E/DX2 ! ! A51 A(7,6,10) 100.3272 estimate D2E/DX2 ! ! A52 A(7,6,11) 78.3391 estimate D2E/DX2 ! ! A53 A(7,6,12) 41.6059 estimate D2E/DX2 ! ! A54 A(10,6,11) 114.4279 estimate D2E/DX2 ! ! A55 A(10,6,12) 64.392 estimate D2E/DX2 ! ! A56 A(11,6,12) 111.5898 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 64.0935 estimate D2E/DX2 ! ! D2 D(6,1,2,5) -0.0701 estimate D2E/DX2 ! ! D3 D(6,1,2,8) -94.3328 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 176.6266 estimate D2E/DX2 ! ! D5 D(7,1,2,5) 112.4629 estimate D2E/DX2 ! ! D6 D(7,1,2,8) 18.2003 estimate D2E/DX2 ! ! D7 D(10,1,2,3) 39.1667 estimate D2E/DX2 ! ! D8 D(10,1,2,5) -24.9969 estimate D2E/DX2 ! ! D9 D(10,1,2,8) -119.2596 estimate D2E/DX2 ! ! D10 D(11,1,2,3) 85.4982 estimate D2E/DX2 ! ! D11 D(11,1,2,5) 21.3345 estimate D2E/DX2 ! ! D12 D(11,1,2,8) -72.9281 estimate D2E/DX2 ! ! D13 D(12,1,2,3) -34.1123 estimate D2E/DX2 ! ! D14 D(12,1,2,5) -98.276 estimate D2E/DX2 ! ! D15 D(12,1,2,8) 167.4614 estimate D2E/DX2 ! ! D16 D(2,1,6,5) 0.1438 estimate D2E/DX2 ! ! D17 D(1,2,3,4) -64.2421 estimate D2E/DX2 ! ! D18 D(1,2,3,13) -176.7292 estimate D2E/DX2 ! ! D19 D(1,2,3,14) 34.0344 estimate D2E/DX2 ! ! D20 D(1,2,3,15) -39.3618 estimate D2E/DX2 ! ! D21 D(1,2,3,16) -85.719 estimate D2E/DX2 ! ! D22 D(5,2,3,4) -0.0736 estimate D2E/DX2 ! ! D23 D(5,2,3,13) -112.5607 estimate D2E/DX2 ! ! D24 D(5,2,3,14) 98.2029 estimate D2E/DX2 ! ! D25 D(5,2,3,15) 24.8068 estimate D2E/DX2 ! ! D26 D(5,2,3,16) -21.5505 estimate D2E/DX2 ! ! D27 D(8,2,3,4) 94.1818 estimate D2E/DX2 ! ! D28 D(8,2,3,13) -18.3054 estimate D2E/DX2 ! ! D29 D(8,2,3,14) -167.5418 estimate D2E/DX2 ! ! D30 D(8,2,3,15) 119.0621 estimate D2E/DX2 ! ! D31 D(8,2,3,16) 72.7048 estimate D2E/DX2 ! ! D32 D(1,2,5,4) 128.581 estimate D2E/DX2 ! ! D33 D(1,2,5,6) 0.111 estimate D2E/DX2 ! ! D34 D(1,2,5,9) -115.6525 estimate D2E/DX2 ! ! D35 D(3,2,5,4) 0.1164 estimate D2E/DX2 ! ! D36 D(3,2,5,6) -128.3536 estimate D2E/DX2 ! ! D37 D(3,2,5,9) 115.883 estimate D2E/DX2 ! ! D38 D(8,2,5,4) -115.6571 estimate D2E/DX2 ! ! D39 D(8,2,5,6) 115.8729 estimate D2E/DX2 ! ! D40 D(8,2,5,9) 0.1094 estimate D2E/DX2 ! ! D41 D(2,3,4,5) 0.1508 estimate D2E/DX2 ! ! D42 D(3,4,5,2) -0.0736 estimate D2E/DX2 ! ! D43 D(3,4,5,6) 64.1233 estimate D2E/DX2 ! ! D44 D(3,4,5,9) -94.382 estimate D2E/DX2 ! ! D45 D(13,4,5,2) 21.3312 estimate D2E/DX2 ! ! D46 D(13,4,5,6) 85.5281 estimate D2E/DX2 ! ! D47 D(13,4,5,9) -72.9772 estimate D2E/DX2 ! ! D48 D(14,4,5,2) -25.0098 estimate D2E/DX2 ! ! D49 D(14,4,5,6) 39.1871 estimate D2E/DX2 ! ! D50 D(14,4,5,9) -119.3182 estimate D2E/DX2 ! ! D51 D(15,4,5,2) -98.3297 estimate D2E/DX2 ! ! D52 D(15,4,5,6) -34.1328 estimate D2E/DX2 ! ! D53 D(15,4,5,9) 167.3619 estimate D2E/DX2 ! ! D54 D(16,4,5,2) 112.4034 estimate D2E/DX2 ! ! D55 D(16,4,5,6) 176.6003 estimate D2E/DX2 ! ! D56 D(16,4,5,9) 18.095 estimate D2E/DX2 ! ! D57 D(2,5,6,1) -0.0701 estimate D2E/DX2 ! ! D58 D(2,5,6,7) -21.5163 estimate D2E/DX2 ! ! D59 D(2,5,6,10) 98.1701 estimate D2E/DX2 ! ! D60 D(2,5,6,11) -112.5399 estimate D2E/DX2 ! ! D61 D(2,5,6,12) 24.809 estimate D2E/DX2 ! ! D62 D(4,5,6,1) -64.2561 estimate D2E/DX2 ! ! D63 D(4,5,6,7) -85.7022 estimate D2E/DX2 ! ! D64 D(4,5,6,10) 33.9841 estimate D2E/DX2 ! ! D65 D(4,5,6,11) -176.7259 estimate D2E/DX2 ! ! D66 D(4,5,6,12) -39.3769 estimate D2E/DX2 ! ! D67 D(9,5,6,1) 94.2502 estimate D2E/DX2 ! ! D68 D(9,5,6,7) 72.804 estimate D2E/DX2 ! ! D69 D(9,5,6,10) -167.5096 estimate D2E/DX2 ! ! D70 D(9,5,6,11) -18.2196 estimate D2E/DX2 ! ! D71 D(9,5,6,12) 119.1293 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.104918 1.218812 0.175803 2 6 0 -1.428455 -0.002294 -0.411909 3 6 0 -1.100772 -1.221156 0.178224 4 6 0 1.104609 -1.218910 0.175832 5 6 0 1.428155 0.002281 -0.411852 6 6 0 1.101254 1.221262 0.178239 7 1 0 -1.331211 2.144926 -0.346362 8 1 0 -1.614927 -0.003555 -1.487006 9 1 0 1.615448 0.003671 -1.486790 10 1 0 1.109915 1.299819 1.262205 11 1 0 1.325938 2.149113 -0.341511 12 1 0 -1.115306 1.300071 1.259556 13 1 0 -1.325154 -2.149474 -0.340811 14 1 0 -1.109893 -1.299082 1.262249 15 1 0 1.115756 -1.300686 1.259520 16 1 0 1.330196 -2.144782 -0.347070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393263 0.000000 3 C 2.439973 1.393290 0.000000 4 C 3.290061 2.870890 2.205383 0.000000 5 C 2.870844 2.856614 2.870620 1.393328 0.000000 6 C 2.206175 2.871375 3.288514 2.440175 1.393193 7 H 1.086992 2.150420 3.414499 4.185845 3.494183 8 H 2.125847 1.091149 2.126005 3.411450 3.227435 9 H 3.411917 3.228119 3.413257 2.126023 1.091133 10 H 2.468262 3.307791 3.523843 2.743033 2.141810 11 H 2.653702 3.495739 4.185422 3.414705 2.150415 12 H 1.086845 2.141965 2.743369 3.528136 3.308634 13 H 3.414783 2.150839 1.086977 2.652662 3.495112 14 H 2.742295 2.141482 1.086861 2.467944 3.307242 15 H 3.528981 3.309457 2.467493 1.086826 2.142149 16 H 4.185324 3.493510 2.653041 1.086994 2.150273 6 7 8 9 10 6 C 0.000000 7 H 2.654288 0.000000 8 H 3.413335 2.448986 0.000000 9 H 2.125852 3.816851 3.230383 0.000000 10 H 1.086843 3.043155 4.084325 3.080996 0.000000 11 H 1.086982 2.657157 3.820317 2.449163 1.827531 12 H 2.467508 1.827394 3.081017 4.084126 2.225223 13 H 4.185538 4.294408 2.450041 3.820529 4.516286 14 H 3.523689 3.807598 3.080885 4.084344 3.417870 15 H 2.744012 4.520923 4.084432 3.081113 2.600513 16 H 3.414472 5.048236 3.815502 2.448710 3.808355 11 12 13 14 15 11 H 0.000000 12 H 3.040388 0.000000 13 H 5.050360 3.808487 0.000000 14 H 4.516123 2.599160 1.827377 0.000000 15 H 3.809014 3.426598 3.039661 2.225651 0.000000 16 H 4.293901 4.519816 2.655362 3.042885 1.827461 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 1.104919 -1.218812 0.175803 2 6 0 1.428455 0.002294 -0.411909 3 6 0 1.100771 1.221156 0.178224 4 6 0 -1.104610 1.218909 0.175832 5 6 0 -1.428155 -0.002282 -0.411852 6 6 0 -1.101253 -1.221263 0.178239 7 1 0 1.331212 -2.144926 -0.346362 8 1 0 1.614927 0.003556 -1.487006 9 1 0 -1.615448 -0.003672 -1.486790 10 1 0 -1.109914 -1.299820 1.262205 11 1 0 -1.325937 -2.149114 -0.341511 12 1 0 1.115307 -1.300071 1.259556 13 1 0 1.325153 2.149474 -0.340811 14 1 0 1.109892 1.299082 1.262249 15 1 0 -1.115757 1.300685 1.259520 16 1 0 -1.330197 2.144781 -0.347070 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4426647 3.5685582 2.2810939 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1660566665 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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) 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) (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) (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. Keep R1 ints in memory in canonical form, NReq=19758019. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543092703 A.U. after 12 cycles Convg = 0.8917D-08 -V/T = 2.0102 ********************************************************************** 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) 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) (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) (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 -- -10.18444 -10.18443 -10.18441 -10.18440 -10.17264 Alpha occ. eigenvalues -- -10.17261 -0.79552 -0.75755 -0.68441 -0.63884 Alpha occ. eigenvalues -- -0.56263 -0.52544 -0.47616 -0.44911 -0.43519 Alpha occ. eigenvalues -- -0.39880 -0.37906 -0.36763 -0.35429 -0.34037 Alpha occ. eigenvalues -- -0.33399 -0.22875 -0.21267 Alpha virt. eigenvalues -- 0.00169 0.00857 0.09662 0.11579 0.12929 Alpha virt. eigenvalues -- 0.13501 0.14033 0.17728 0.18740 0.19109 Alpha virt. eigenvalues -- 0.19582 0.23225 0.23472 0.26874 0.32838 Alpha virt. eigenvalues -- 0.36272 0.40849 0.48512 0.49963 0.54638 Alpha virt. eigenvalues -- 0.55115 0.55852 0.58263 0.60948 0.62013 Alpha virt. eigenvalues -- 0.64531 0.64802 0.67160 0.70492 0.72826 Alpha virt. eigenvalues -- 0.78199 0.79557 0.83968 0.85403 0.87103 Alpha virt. eigenvalues -- 0.87698 0.88166 0.89966 0.91141 0.92632 Alpha virt. eigenvalues -- 0.94172 0.95476 0.98043 1.01374 1.09343 Alpha virt. eigenvalues -- 1.13666 1.21504 1.21875 1.27796 1.42534 Alpha virt. eigenvalues -- 1.52972 1.53134 1.53256 1.60729 1.64502 Alpha virt. eigenvalues -- 1.73588 1.78172 1.81274 1.86667 1.89423 Alpha virt. eigenvalues -- 1.96343 2.01954 2.05467 2.05778 2.06460 Alpha virt. eigenvalues -- 2.07124 2.13732 2.17963 2.25900 2.25965 Alpha virt. eigenvalues -- 2.30136 2.31334 2.35462 2.50897 2.51907 Alpha virt. eigenvalues -- 2.56686 2.58144 2.76025 2.81151 2.85073 Alpha virt. eigenvalues -- 2.89321 4.11767 4.27097 4.29075 4.38727 Alpha virt. eigenvalues -- 4.42737 4.53549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092764 0.566578 -0.042800 -0.021233 -0.023311 0.107629 2 C 0.566578 4.724052 0.566447 -0.023346 -0.041634 -0.023376 3 C -0.042800 0.566447 5.092655 0.107898 -0.023423 -0.021212 4 C -0.021233 -0.023346 0.107898 5.092835 0.566352 -0.042817 5 C -0.023311 -0.041634 -0.023423 0.566352 4.723976 0.566707 6 C 0.107629 -0.023376 -0.021212 -0.042817 0.566707 5.092544 7 H 0.364829 -0.025876 0.005212 0.000207 0.000373 -0.007171 8 H -0.054225 0.377122 -0.054246 0.000338 -0.001134 0.000341 9 H 0.000334 -0.001129 0.000344 -0.054218 0.377113 -0.054224 10 H -0.013140 -0.001348 0.001189 -0.008929 -0.035431 0.370492 11 H -0.007194 0.000377 0.000207 0.005214 -0.025868 0.364830 12 H 0.370471 -0.035383 -0.008945 0.001182 -0.001343 -0.013137 13 H 0.005211 -0.025862 0.364839 -0.007237 0.000378 0.000208 14 H -0.008945 -0.035435 0.370464 -0.013146 -0.001350 0.001191 15 H 0.001177 -0.001335 -0.013149 0.370491 -0.035358 -0.008932 16 H 0.000207 0.000374 -0.007198 0.364825 -0.025882 0.005213 7 8 9 10 11 12 1 C 0.364829 -0.054225 0.000334 -0.013140 -0.007194 0.370471 2 C -0.025876 0.377122 -0.001129 -0.001348 0.000377 -0.035383 3 C 0.005212 -0.054246 0.000344 0.001189 0.000207 -0.008945 4 C 0.000207 0.000338 -0.054218 -0.008929 0.005214 0.001182 5 C 0.000373 -0.001134 0.377113 -0.035431 -0.025868 -0.001343 6 C -0.007171 0.000341 -0.054224 0.370492 0.364830 -0.013137 7 H 0.567570 -0.007039 0.000055 0.000865 -0.001474 -0.041546 8 H -0.007039 0.617625 -0.000316 -0.000052 0.000053 0.005749 9 H 0.000055 -0.000316 0.617584 0.005751 -0.007033 -0.000052 10 H 0.000865 -0.000052 0.005751 0.575683 -0.041533 -0.003873 11 H -0.001474 0.000053 -0.007033 -0.041533 0.567530 0.000861 12 H -0.041546 0.005749 -0.000052 -0.003873 0.000861 0.575628 13 H -0.000208 -0.007021 0.000053 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005753 -0.000052 -0.000175 -0.000008 0.005009 15 H -0.000008 -0.000052 0.005745 0.004994 -0.000054 -0.000174 16 H -0.000001 0.000055 -0.007042 -0.000053 -0.000209 -0.000008 13 14 15 16 1 C 0.005211 -0.008945 0.001177 0.000207 2 C -0.025862 -0.035435 -0.001335 0.000374 3 C 0.364839 0.370464 -0.013149 -0.007198 4 C -0.007237 -0.013146 0.370491 0.364825 5 C 0.000378 -0.001350 -0.035358 -0.025882 6 C 0.000208 0.001191 -0.008932 0.005213 7 H -0.000208 -0.000054 -0.000008 -0.000001 8 H -0.007021 0.005753 -0.000052 0.000055 9 H 0.000053 -0.000052 0.005745 -0.007042 10 H -0.000008 -0.000175 0.004994 -0.000053 11 H -0.000002 -0.000008 -0.000054 -0.000209 12 H -0.000054 0.005009 -0.000174 -0.000008 13 H 0.567517 -0.041535 0.000863 -0.001480 14 H -0.041535 0.575738 -0.003879 0.000868 15 H 0.000863 -0.003879 0.575522 -0.041530 16 H -0.001480 0.000868 -0.041530 0.567582 Mulliken atomic charges: 1 1 C -0.338354 2 C -0.020228 3 C -0.338284 4 C -0.338415 5 C -0.020167 6 C -0.338285 7 H 0.144267 8 H 0.117047 9 H 0.117085 10 H 0.145566 11 H 0.144300 12 H 0.145614 13 H 0.144337 14 H 0.145557 15 H 0.145679 16 H 0.144279 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048473 2 C 0.096819 3 C -0.048390 4 C -0.048457 5 C 0.096918 6 C -0.048418 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 605.3983 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0011 Y= 0.0006 Z= 0.0616 Tot= 0.0616 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4850 YY= -35.5694 ZZ= -35.6118 XY= -0.0074 XZ= 0.0009 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5963 YY= 2.3193 ZZ= 2.2770 XY= -0.0074 XZ= 0.0009 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0067 YYY= 0.0022 ZZZ= 1.2143 XYY= 0.0020 XXY= -0.0024 XXZ= -2.5304 XZZ= -0.0046 YZZ= -0.0001 YYZ= -1.5438 XYZ= -0.0047 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.9560 YYYY= -319.0806 ZZZZ= -94.8342 XXXY= -0.0508 XXXZ= 0.0075 YYYX= 0.0133 YYYZ= -0.0026 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.4485 XXZZ= -78.9866 YYZZ= -70.2649 XXYZ= 0.0054 YYXZ= -0.0005 ZZXY= -0.0199 N-N= 2.251660566665D+02 E-N=-9.924799124622D+02 KE= 2.321697146498D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091927 -0.000008749 -0.000003808 2 6 0.000017412 0.000045759 -0.000003248 3 6 -0.000006693 -0.000015719 0.000047852 4 6 -0.000057189 -0.000032975 -0.000077932 5 6 0.000105382 0.000041017 0.000088679 6 6 0.000080393 -0.000017675 -0.000064201 7 1 0.000010436 -0.000001154 -0.000006935 8 1 -0.000004180 -0.000009750 0.000019933 9 1 -0.000054786 -0.000004628 0.000006597 10 1 0.000000339 0.000002042 -0.000000408 11 1 -0.000011589 0.000003900 -0.000000014 12 1 -0.000006011 -0.000014028 -0.000003026 13 1 -0.000008264 0.000020834 -0.000037243 14 1 -0.000002107 -0.000023384 0.000002636 15 1 -0.000003223 0.000021153 0.000004839 16 1 0.000032007 -0.000006642 0.000026278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105382 RMS 0.000036609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038958 RMS 0.000010562 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02228 0.02650 0.02930 0.03207 0.03554 Eigenvalues --- 0.03591 0.03817 0.03933 0.04134 0.04936 Eigenvalues --- 0.05034 0.05106 0.05424 0.05753 0.06178 Eigenvalues --- 0.06278 0.07401 0.10946 0.11670 0.12350 Eigenvalues --- 0.13245 0.13264 0.14803 0.14981 0.15364 Eigenvalues --- 0.15470 0.15483 0.16401 0.27723 0.27819 Eigenvalues --- 0.28011 0.28488 0.28624 0.29414 0.30670 Eigenvalues --- 0.31136 0.34680 0.34682 0.37469 0.41380 Eigenvalues --- 0.45478 0.45593 RFO step: Lambda=-2.15242287D-07 EMin= 2.22815351D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014560 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63289 -0.00003 0.00000 -0.00009 -0.00009 2.63280 R2 4.16907 0.00003 0.00000 0.00056 0.00056 4.16962 R3 2.05412 0.00000 0.00000 -0.00001 -0.00001 2.05411 R4 4.66434 0.00001 0.00000 0.00035 0.00035 4.66469 R5 5.01477 0.00001 0.00000 0.00035 0.00035 5.01512 R6 2.05384 -0.00001 0.00000 -0.00002 -0.00002 2.05382 R7 2.63294 0.00002 0.00000 0.00003 0.00003 2.63296 R8 5.39822 0.00000 0.00000 0.00043 0.00043 5.39865 R9 2.06197 -0.00002 0.00000 -0.00005 -0.00005 2.06192 R10 4.16757 0.00000 0.00000 0.00013 0.00013 4.16770 R11 2.05409 0.00000 0.00000 0.00001 0.00001 2.05410 R12 2.05387 0.00000 0.00000 -0.00001 -0.00001 2.05386 R13 4.66289 0.00000 0.00000 -0.00012 -0.00012 4.66277 R14 5.01352 0.00001 0.00000 0.00048 0.00048 5.01400 R15 2.63301 0.00001 0.00000 0.00004 0.00004 2.63305 R16 5.01281 0.00001 0.00000 -0.00004 -0.00004 5.01276 R17 4.66374 0.00000 0.00000 0.00030 0.00030 4.66404 R18 2.05380 0.00000 0.00000 0.00002 0.00002 2.05382 R19 2.05412 0.00000 0.00000 -0.00001 -0.00001 2.05411 R20 2.63275 -0.00003 0.00000 -0.00007 -0.00007 2.63268 R21 2.06194 -0.00002 0.00000 -0.00005 -0.00005 2.06190 R22 5.01588 0.00001 0.00000 0.00036 0.00036 5.01624 R23 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R24 2.05410 0.00000 0.00000 -0.00001 -0.00001 2.05409 R25 4.66291 0.00002 0.00000 0.00045 0.00045 4.66337 A1 1.80663 0.00000 0.00000 -0.00005 -0.00005 1.80658 A2 2.08949 0.00000 0.00000 -0.00003 -0.00003 2.08946 A3 2.00733 0.00000 0.00000 -0.00002 -0.00002 2.00731 A4 2.02387 0.00000 0.00000 -0.00009 -0.00009 2.02378 A5 2.07594 -0.00001 0.00000 -0.00002 -0.00002 2.07592 A6 1.95011 -0.00001 0.00000 -0.00009 -0.00009 1.95002 A7 1.36778 -0.00001 0.00000 -0.00007 -0.00007 1.36771 A8 1.99689 0.00001 0.00000 0.00014 0.00014 1.99703 A9 0.72624 0.00000 0.00000 -0.00005 -0.00005 0.72619 A10 1.12323 0.00000 0.00000 0.00002 0.00002 1.12324 A11 1.74866 0.00000 0.00000 0.00002 0.00002 1.74868 A12 2.13345 0.00001 0.00000 0.00015 0.00015 2.13360 A13 1.33499 0.00000 0.00000 0.00005 0.00005 1.33504 A14 2.04465 0.00000 0.00000 -0.00002 -0.00002 2.04462 A15 1.33482 0.00000 0.00000 -0.00002 -0.00002 1.33480 A16 2.04486 -0.00001 0.00000 -0.00013 -0.00013 2.04473 A17 1.74256 0.00000 0.00000 0.00002 0.00002 1.74257 A18 1.80682 0.00000 0.00000 0.00001 0.00001 1.80682 A19 2.09015 -0.00004 0.00000 -0.00030 -0.00030 2.08985 A20 2.07510 0.00003 0.00000 0.00023 0.00023 2.07533 A21 2.00984 -0.00001 0.00000 -0.00007 -0.00007 2.00976 A22 2.02216 0.00000 0.00000 0.00007 0.00007 2.02223 A23 1.99686 0.00001 0.00000 0.00009 0.00009 1.99696 A24 1.94675 0.00003 0.00000 0.00016 0.00016 1.94690 A25 1.36666 0.00001 0.00000 -0.00004 -0.00004 1.36662 A26 1.12426 0.00000 0.00000 0.00008 0.00008 1.12434 A27 1.75200 -0.00002 0.00000 -0.00013 -0.00013 1.75187 A28 0.72642 0.00000 0.00000 -0.00005 -0.00005 0.72637 A29 1.80653 0.00000 0.00000 0.00010 0.00010 1.80664 A30 2.02419 -0.00001 0.00000 -0.00003 -0.00003 2.02416 A31 2.00701 0.00001 0.00000 0.00019 0.00019 2.00720 A32 2.07617 -0.00002 0.00000 -0.00018 -0.00018 2.07599 A33 2.08915 0.00002 0.00000 0.00011 0.00011 2.08926 A34 0.72641 0.00000 0.00000 0.00001 0.00001 0.72642 A35 1.74894 0.00002 0.00000 0.00010 0.00010 1.74903 A36 1.36699 0.00001 0.00000 0.00020 0.00020 1.36719 A37 1.12389 0.00000 0.00000 -0.00010 -0.00010 1.12379 A38 1.95015 -0.00001 0.00000 -0.00003 -0.00003 1.95011 A39 1.99703 0.00000 0.00000 -0.00005 -0.00005 1.99699 A40 1.33501 0.00000 0.00000 -0.00010 -0.00010 1.33492 A41 1.33540 0.00000 0.00000 -0.00001 -0.00001 1.33538 A42 1.74328 -0.00001 0.00000 -0.00021 -0.00021 1.74307 A43 2.13380 0.00002 0.00000 0.00020 0.00020 2.13399 A44 2.04485 -0.00001 0.00000 -0.00021 -0.00021 2.04464 A45 2.04477 -0.00001 0.00000 -0.00012 -0.00012 2.04465 A46 1.80617 0.00000 0.00000 0.00002 0.00002 1.80618 A47 2.02172 0.00000 0.00000 0.00003 0.00003 2.02174 A48 2.07579 0.00000 0.00000 -0.00003 -0.00003 2.07576 A49 2.08959 0.00001 0.00000 0.00009 0.00009 2.08968 A50 2.00902 -0.00001 0.00000 -0.00008 -0.00008 2.00894 A51 1.75104 -0.00001 0.00000 -0.00009 -0.00009 1.75095 A52 1.36727 -0.00001 0.00000 -0.00007 -0.00007 1.36720 A53 0.72616 0.00000 0.00000 -0.00003 -0.00003 0.72613 A54 1.99714 0.00000 0.00000 0.00002 0.00002 1.99716 A55 1.12385 0.00000 0.00000 -0.00003 -0.00003 1.12382 A56 1.94761 -0.00001 0.00000 -0.00005 -0.00005 1.94756 D1 1.11864 0.00000 0.00000 0.00000 0.00000 1.11865 D2 -0.00122 0.00000 0.00000 0.00007 0.00007 -0.00115 D3 -1.64642 0.00000 0.00000 0.00003 0.00003 -1.64639 D4 3.08272 -0.00001 0.00000 -0.00016 -0.00016 3.08256 D5 1.96285 -0.00001 0.00000 -0.00009 -0.00009 1.96276 D6 0.31766 -0.00001 0.00000 -0.00013 -0.00013 0.31752 D7 0.68359 0.00000 0.00000 0.00007 0.00007 0.68366 D8 -0.43628 0.00000 0.00000 0.00014 0.00014 -0.43614 D9 -2.08147 0.00000 0.00000 0.00009 0.00009 -2.08138 D10 1.49222 0.00000 0.00000 -0.00001 -0.00001 1.49222 D11 0.37236 0.00000 0.00000 0.00006 0.00006 0.37242 D12 -1.27284 0.00000 0.00000 0.00001 0.00001 -1.27282 D13 -0.59537 0.00001 0.00000 0.00007 0.00007 -0.59531 D14 -1.71524 0.00001 0.00000 0.00013 0.00013 -1.71510 D15 2.92275 0.00001 0.00000 0.00009 0.00009 2.92284 D16 0.00251 0.00000 0.00000 -0.00015 -0.00015 0.00236 D17 -1.12124 0.00000 0.00000 0.00004 0.00004 -1.12120 D18 -3.08451 0.00001 0.00000 0.00031 0.00031 -3.08420 D19 0.59401 0.00001 0.00000 0.00023 0.00023 0.59424 D20 -0.68699 0.00000 0.00000 0.00009 0.00009 -0.68690 D21 -1.49608 0.00000 0.00000 0.00015 0.00015 -1.49593 D22 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00129 D23 -1.96455 0.00001 0.00000 0.00027 0.00027 -1.96428 D24 1.71396 0.00001 0.00000 0.00019 0.00019 1.71416 D25 0.43296 0.00000 0.00000 0.00005 0.00005 0.43301 D26 -0.37613 0.00000 0.00000 0.00011 0.00011 -0.37601 D27 1.64378 0.00000 0.00000 0.00003 0.00003 1.64381 D28 -0.31949 0.00001 0.00000 0.00031 0.00031 -0.31918 D29 -2.92416 0.00001 0.00000 0.00023 0.00023 -2.92393 D30 2.07803 0.00000 0.00000 0.00009 0.00009 2.07811 D31 1.26894 0.00000 0.00000 0.00015 0.00015 1.26909 D32 2.24416 0.00002 0.00000 0.00016 0.00016 2.24432 D33 0.00194 0.00000 0.00000 -0.00012 -0.00012 0.00182 D34 -2.01852 0.00000 0.00000 -0.00003 -0.00003 -2.01854 D35 0.00203 0.00000 0.00000 0.00000 0.00000 0.00204 D36 -2.24019 -0.00002 0.00000 -0.00027 -0.00027 -2.24047 D37 2.02254 -0.00001 0.00000 -0.00018 -0.00018 2.02236 D38 -2.01860 0.00001 0.00000 0.00014 0.00014 -2.01846 D39 2.02236 -0.00001 0.00000 -0.00014 -0.00014 2.02222 D40 0.00191 0.00000 0.00000 -0.00005 -0.00005 0.00186 D41 0.00263 0.00001 0.00000 0.00001 0.00001 0.00264 D42 -0.00128 0.00000 0.00000 0.00000 0.00000 -0.00129 D43 1.11916 -0.00001 0.00000 -0.00021 -0.00021 1.11895 D44 -1.64728 0.00000 0.00000 0.00024 0.00024 -1.64703 D45 0.37230 0.00000 0.00000 0.00011 0.00011 0.37241 D46 1.49275 -0.00001 0.00000 -0.00010 -0.00010 1.49265 D47 -1.27369 0.00001 0.00000 0.00036 0.00036 -1.27334 D48 -0.43650 0.00000 0.00000 0.00006 0.00006 -0.43645 D49 0.68394 -0.00001 0.00000 -0.00015 -0.00015 0.68379 D50 -2.08250 0.00001 0.00000 0.00030 0.00030 -2.08219 D51 -1.71618 0.00001 0.00000 0.00015 0.00015 -1.71602 D52 -0.59573 0.00000 0.00000 -0.00005 -0.00005 -0.59578 D53 2.92102 0.00001 0.00000 0.00040 0.00040 2.92142 D54 1.96181 0.00002 0.00000 0.00040 0.00040 1.96221 D55 3.08226 0.00001 0.00000 0.00020 0.00020 3.08245 D56 0.31582 0.00002 0.00000 0.00065 0.00065 0.31647 D57 -0.00122 0.00000 0.00000 0.00007 0.00007 -0.00115 D58 -0.37553 0.00000 0.00000 0.00011 0.00011 -0.37542 D59 1.71339 -0.00001 0.00000 -0.00002 -0.00002 1.71337 D60 -1.96419 0.00001 0.00000 0.00014 0.00014 -1.96405 D61 0.43300 0.00000 0.00000 0.00006 0.00006 0.43306 D62 -1.12148 0.00001 0.00000 0.00032 0.00032 -1.12116 D63 -1.49579 0.00001 0.00000 0.00036 0.00036 -1.49543 D64 0.59313 0.00000 0.00000 0.00023 0.00023 0.59336 D65 -3.08445 0.00002 0.00000 0.00039 0.00039 -3.08406 D66 -0.68726 0.00001 0.00000 0.00030 0.00030 -0.68695 D67 1.64498 -0.00001 0.00000 -0.00015 -0.00015 1.64483 D68 1.27067 0.00000 0.00000 -0.00012 -0.00012 1.27055 D69 -2.92359 -0.00001 0.00000 -0.00025 -0.00025 -2.92384 D70 -0.31799 0.00000 0.00000 -0.00009 -0.00009 -0.31808 D71 2.07920 -0.00001 0.00000 -0.00017 -0.00017 2.07903 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000815 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-1.076217D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2062 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,10) 2.4683 -DE/DX = 0.0 ! ! R5 R(1,11) 2.6537 -DE/DX = 0.0 ! ! R6 R(1,12) 1.0868 -DE/DX = 0.0 ! ! R7 R(2,3) 1.3933 -DE/DX = 0.0 ! ! R8 R(2,5) 2.8566 -DE/DX = 0.0 ! ! R9 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R10 R(3,4) 2.2054 -DE/DX = 0.0 ! ! R11 R(3,13) 1.087 -DE/DX = 0.0 ! ! R12 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R13 R(3,15) 2.4675 -DE/DX = 0.0 ! ! R14 R(3,16) 2.653 -DE/DX = 0.0 ! ! R15 R(4,5) 1.3933 -DE/DX = 0.0 ! ! R16 R(4,13) 2.6527 -DE/DX = 0.0 ! ! R17 R(4,14) 2.4679 -DE/DX = 0.0 ! ! R18 R(4,15) 1.0868 -DE/DX = 0.0 ! ! R19 R(4,16) 1.087 -DE/DX = 0.0 ! ! R20 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R21 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R22 R(6,7) 2.6543 -DE/DX = 0.0 ! ! R23 R(6,10) 1.0868 -DE/DX = 0.0 ! ! R24 R(6,11) 1.087 -DE/DX = 0.0 ! ! R25 R(6,12) 2.4675 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.5123 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7188 -DE/DX = 0.0 ! ! A3 A(2,1,10) 115.0116 -DE/DX = 0.0 ! ! A4 A(2,1,11) 115.9594 -DE/DX = 0.0 ! ! A5 A(2,1,12) 118.9425 -DE/DX = 0.0 ! ! A6 A(7,1,10) 111.733 -DE/DX = 0.0 ! ! A7 A(7,1,11) 78.3679 -DE/DX = 0.0 ! ! A8 A(7,1,12) 114.4135 -DE/DX = 0.0 ! ! A9 A(10,1,11) 41.6107 -DE/DX = 0.0 ! ! A10 A(10,1,12) 64.3563 -DE/DX = 0.0 ! ! A11 A(11,1,12) 100.191 -DE/DX = 0.0 ! ! A12 A(1,2,3) 122.2378 -DE/DX = 0.0 ! ! A13 A(1,2,5) 76.4893 -DE/DX = 0.0 ! ! A14 A(1,2,8) 117.1496 -DE/DX = 0.0 ! ! A15 A(3,2,5) 76.4795 -DE/DX = 0.0 ! ! A16 A(3,2,8) 117.1617 -DE/DX = 0.0 ! ! A17 A(5,2,8) 99.8411 -DE/DX = 0.0 ! ! A18 A(2,3,4) 103.523 -DE/DX = 0.0 ! ! A19 A(2,3,13) 119.7569 -DE/DX = 0.0 ! ! A20 A(2,3,14) 118.8944 -DE/DX = 0.0 ! ! A21 A(2,3,15) 115.1551 -DE/DX = 0.0 ! ! A22 A(2,3,16) 115.8612 -DE/DX = 0.0 ! ! A23 A(13,3,14) 114.4118 -DE/DX = 0.0 ! ! A24 A(13,3,15) 111.5403 -DE/DX = 0.0 ! ! A25 A(13,3,16) 78.304 -DE/DX = 0.0 ! ! A26 A(14,3,15) 64.4153 -DE/DX = 0.0 ! ! A27 A(14,3,16) 100.3819 -DE/DX = 0.0 ! ! A28 A(15,3,16) 41.6209 -DE/DX = 0.0 ! ! A29 A(3,4,5) 103.5068 -DE/DX = 0.0 ! ! A30 A(5,4,13) 115.9773 -DE/DX = 0.0 ! ! A31 A(5,4,14) 114.9932 -DE/DX = 0.0 ! ! A32 A(5,4,15) 118.9556 -DE/DX = 0.0 ! ! A33 A(5,4,16) 119.6994 -DE/DX = 0.0 ! ! A34 A(13,4,14) 41.6201 -DE/DX = 0.0 ! ! A35 A(13,4,15) 100.2068 -DE/DX = 0.0 ! ! A36 A(13,4,16) 78.3225 -DE/DX = 0.0 ! ! A37 A(14,4,15) 64.3939 -DE/DX = 0.0 ! ! A38 A(14,4,16) 111.7351 -DE/DX = 0.0 ! ! A39 A(15,4,16) 114.4215 -DE/DX = 0.0 ! ! A40 A(2,5,4) 76.4905 -DE/DX = 0.0 ! ! A41 A(2,5,6) 76.5126 -DE/DX = 0.0 ! ! A42 A(2,5,9) 99.8827 -DE/DX = 0.0 ! ! A43 A(4,5,6) 122.2575 -DE/DX = 0.0 ! ! A44 A(4,5,9) 117.1615 -DE/DX = 0.0 ! ! A45 A(6,5,9) 117.1568 -DE/DX = 0.0 ! ! A46 A(1,6,5) 103.4857 -DE/DX = 0.0 ! ! A47 A(5,6,7) 115.8359 -DE/DX = 0.0 ! ! A48 A(5,6,10) 118.9341 -DE/DX = 0.0 ! ! A49 A(5,6,11) 119.725 -DE/DX = 0.0 ! ! A50 A(5,6,12) 115.1085 -DE/DX = 0.0 ! ! A51 A(7,6,10) 100.3272 -DE/DX = 0.0 ! ! A52 A(7,6,11) 78.3391 -DE/DX = 0.0 ! ! A53 A(7,6,12) 41.6059 -DE/DX = 0.0 ! ! A54 A(10,6,11) 114.4279 -DE/DX = 0.0 ! ! A55 A(10,6,12) 64.392 -DE/DX = 0.0 ! ! A56 A(11,6,12) 111.5898 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.0935 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) -0.0701 -DE/DX = 0.0 ! ! D3 D(6,1,2,8) -94.3328 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 176.6266 -DE/DX = 0.0 ! ! D5 D(7,1,2,5) 112.4629 -DE/DX = 0.0 ! ! D6 D(7,1,2,8) 18.2003 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 39.1667 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) -24.9969 -DE/DX = 0.0 ! ! D9 D(10,1,2,8) -119.2596 -DE/DX = 0.0 ! ! D10 D(11,1,2,3) 85.4982 -DE/DX = 0.0 ! ! D11 D(11,1,2,5) 21.3345 -DE/DX = 0.0 ! ! D12 D(11,1,2,8) -72.9281 -DE/DX = 0.0 ! ! D13 D(12,1,2,3) -34.1123 -DE/DX = 0.0 ! ! D14 D(12,1,2,5) -98.276 -DE/DX = 0.0 ! ! D15 D(12,1,2,8) 167.4614 -DE/DX = 0.0 ! ! D16 D(2,1,6,5) 0.1438 -DE/DX = 0.0 ! ! D17 D(1,2,3,4) -64.2421 -DE/DX = 0.0 ! ! D18 D(1,2,3,13) -176.7292 -DE/DX = 0.0 ! ! D19 D(1,2,3,14) 34.0344 -DE/DX = 0.0 ! ! D20 D(1,2,3,15) -39.3618 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) -85.719 -DE/DX = 0.0 ! ! D22 D(5,2,3,4) -0.0736 -DE/DX = 0.0 ! ! D23 D(5,2,3,13) -112.5607 -DE/DX = 0.0 ! ! D24 D(5,2,3,14) 98.2029 -DE/DX = 0.0 ! ! D25 D(5,2,3,15) 24.8068 -DE/DX = 0.0 ! ! D26 D(5,2,3,16) -21.5505 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) 94.1818 -DE/DX = 0.0 ! ! D28 D(8,2,3,13) -18.3054 -DE/DX = 0.0 ! ! D29 D(8,2,3,14) -167.5418 -DE/DX = 0.0 ! ! D30 D(8,2,3,15) 119.0621 -DE/DX = 0.0 ! ! D31 D(8,2,3,16) 72.7048 -DE/DX = 0.0 ! ! D32 D(1,2,5,4) 128.581 -DE/DX = 0.0 ! ! D33 D(1,2,5,6) 0.111 -DE/DX = 0.0 ! ! D34 D(1,2,5,9) -115.6525 -DE/DX = 0.0 ! ! D35 D(3,2,5,4) 0.1164 -DE/DX = 0.0 ! ! D36 D(3,2,5,6) -128.3536 -DE/DX = 0.0 ! ! D37 D(3,2,5,9) 115.883 -DE/DX = 0.0 ! ! D38 D(8,2,5,4) -115.6571 -DE/DX = 0.0 ! ! D39 D(8,2,5,6) 115.8729 -DE/DX = 0.0 ! ! D40 D(8,2,5,9) 0.1094 -DE/DX = 0.0 ! ! D41 D(2,3,4,5) 0.1508 -DE/DX = 0.0 ! ! D42 D(3,4,5,2) -0.0736 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) 64.1233 -DE/DX = 0.0 ! ! D44 D(3,4,5,9) -94.382 -DE/DX = 0.0 ! ! D45 D(13,4,5,2) 21.3312 -DE/DX = 0.0 ! ! D46 D(13,4,5,6) 85.5281 -DE/DX = 0.0 ! ! D47 D(13,4,5,9) -72.9772 -DE/DX = 0.0 ! ! D48 D(14,4,5,2) -25.0098 -DE/DX = 0.0 ! ! D49 D(14,4,5,6) 39.1871 -DE/DX = 0.0 ! ! D50 D(14,4,5,9) -119.3182 -DE/DX = 0.0 ! ! D51 D(15,4,5,2) -98.3297 -DE/DX = 0.0 ! ! D52 D(15,4,5,6) -34.1328 -DE/DX = 0.0 ! ! D53 D(15,4,5,9) 167.3619 -DE/DX = 0.0 ! ! D54 D(16,4,5,2) 112.4034 -DE/DX = 0.0 ! ! D55 D(16,4,5,6) 176.6003 -DE/DX = 0.0 ! ! D56 D(16,4,5,9) 18.095 -DE/DX = 0.0 ! ! D57 D(2,5,6,1) -0.0701 -DE/DX = 0.0 ! ! D58 D(2,5,6,7) -21.5163 -DE/DX = 0.0 ! ! D59 D(2,5,6,10) 98.1701 -DE/DX = 0.0 ! ! D60 D(2,5,6,11) -112.5399 -DE/DX = 0.0 ! ! D61 D(2,5,6,12) 24.809 -DE/DX = 0.0 ! ! D62 D(4,5,6,1) -64.2561 -DE/DX = 0.0 ! ! D63 D(4,5,6,7) -85.7022 -DE/DX = 0.0 ! ! D64 D(4,5,6,10) 33.9841 -DE/DX = 0.0 ! ! D65 D(4,5,6,11) -176.7259 -DE/DX = 0.0 ! ! D66 D(4,5,6,12) -39.3769 -DE/DX = 0.0 ! ! D67 D(9,5,6,1) 94.2502 -DE/DX = 0.0 ! ! D68 D(9,5,6,7) 72.804 -DE/DX = 0.0 ! ! D69 D(9,5,6,10) -167.5096 -DE/DX = 0.0 ! ! D70 D(9,5,6,11) -18.2196 -DE/DX = 0.0 ! ! D71 D(9,5,6,12) 119.1293 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.104918 1.218812 0.175803 2 6 0 -1.428455 -0.002294 -0.411909 3 6 0 -1.100772 -1.221156 0.178224 4 6 0 1.104609 -1.218910 0.175832 5 6 0 1.428155 0.002281 -0.411852 6 6 0 1.101254 1.221262 0.178239 7 1 0 -1.331211 2.144926 -0.346362 8 1 0 -1.614927 -0.003555 -1.487006 9 1 0 1.615448 0.003671 -1.486790 10 1 0 1.109915 1.299819 1.262205 11 1 0 1.325938 2.149113 -0.341511 12 1 0 -1.115306 1.300071 1.259556 13 1 0 -1.325154 -2.149474 -0.340811 14 1 0 -1.109893 -1.299082 1.262249 15 1 0 1.115756 -1.300686 1.259520 16 1 0 1.330196 -2.144782 -0.347070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393263 0.000000 3 C 2.439973 1.393290 0.000000 4 C 3.290061 2.870890 2.205383 0.000000 5 C 2.870844 2.856614 2.870620 1.393328 0.000000 6 C 2.206175 2.871375 3.288514 2.440175 1.393193 7 H 1.086992 2.150420 3.414499 4.185845 3.494183 8 H 2.125847 1.091149 2.126005 3.411450 3.227435 9 H 3.411917 3.228119 3.413257 2.126023 1.091133 10 H 2.468262 3.307791 3.523843 2.743033 2.141810 11 H 2.653702 3.495739 4.185422 3.414705 2.150415 12 H 1.086845 2.141965 2.743369 3.528136 3.308634 13 H 3.414783 2.150839 1.086977 2.652662 3.495112 14 H 2.742295 2.141482 1.086861 2.467944 3.307242 15 H 3.528981 3.309457 2.467493 1.086826 2.142149 16 H 4.185324 3.493510 2.653041 1.086994 2.150273 6 7 8 9 10 6 C 0.000000 7 H 2.654288 0.000000 8 H 3.413335 2.448986 0.000000 9 H 2.125852 3.816851 3.230383 0.000000 10 H 1.086843 3.043155 4.084325 3.080996 0.000000 11 H 1.086982 2.657157 3.820317 2.449163 1.827531 12 H 2.467508 1.827394 3.081017 4.084126 2.225223 13 H 4.185538 4.294408 2.450041 3.820529 4.516286 14 H 3.523689 3.807598 3.080885 4.084344 3.417870 15 H 2.744012 4.520923 4.084432 3.081113 2.600513 16 H 3.414472 5.048236 3.815502 2.448710 3.808355 11 12 13 14 15 11 H 0.000000 12 H 3.040388 0.000000 13 H 5.050360 3.808487 0.000000 14 H 4.516123 2.599160 1.827377 0.000000 15 H 3.809014 3.426598 3.039661 2.225651 0.000000 16 H 4.293901 4.519816 2.655362 3.042885 1.827461 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 1.104919 -1.218812 0.175803 2 6 0 1.428455 0.002294 -0.411909 3 6 0 1.100771 1.221156 0.178224 4 6 0 -1.104610 1.218909 0.175832 5 6 0 -1.428155 -0.002282 -0.411852 6 6 0 -1.101253 -1.221263 0.178239 7 1 0 1.331212 -2.144926 -0.346362 8 1 0 1.614927 0.003556 -1.487006 9 1 0 -1.615448 -0.003672 -1.486790 10 1 0 -1.109914 -1.299820 1.262205 11 1 0 -1.325937 -2.149114 -0.341511 12 1 0 1.115307 -1.300071 1.259556 13 1 0 1.325153 2.149474 -0.340811 14 1 0 1.109892 1.299082 1.262249 15 1 0 -1.115757 1.300685 1.259520 16 1 0 -1.330197 2.144781 -0.347070 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4426647 3.5685582 2.2810939 1|1|UNPC-CHWS-LAP68|FOpt|RB3LYP|6-31G(d)|C6H10|WX610|29-Oct-2012|0||# freq b3lyp/6-31g(d) geom=connectivity opt=noeigen||Boat Reactant TS 6- 31G g||0,1|C,-1.104918,1.218812,0.175803|C,-1.428455,-0.002294,-0.4119 09|C,-1.100772,-1.221156,0.178224|C,1.104609,-1.21891,0.175832|C,1.428 155,0.002281,-0.411852|C,1.101254,1.221262,0.178239|H,-1.331211,2.1449 26,-0.346362|H,-1.614927,-0.003555,-1.487006|H,1.615448,0.003671,-1.48 679|H,1.109915,1.299819,1.262205|H,1.325938,2.149113,-0.341511|H,-1.11 5306,1.300071,1.259556|H,-1.325154,-2.149474,-0.340811|H,-1.109893,-1. 299082,1.262249|H,1.115756,-1.300686,1.25952|H,1.330196,-2.144782,-0.3 4707||Version=EM64W-G09RevC.01|State=1-A|HF=-234.5430927|RMSD=8.917e-0 09|RMSF=3.661e-005|Dipole=0.0004279,-0.0002296,0.024236|Quadrupole=-3. 4172397,1.7243766,1.692863,-0.0054846,-0.0006501,0.0003299|PG=C01 [X(C 6H10)]||@ WE MIGHT AS WELL ATTEMPT TO INTRODUCE A NEW PLANET INTO THE SOLAR SYSTEM, OR TO ANNIHILATE ONE ALREADYIN EXISTENCE, AS TO CREATE OR DESTROY A PARTICLE OF HYDROGEN. ALL THE CHANGES WE CAN PRODUCE CONSIST IN SEPARATING PARTICLES THAT ARE IN A STATE OF ... COMBINATION, AND JOINING THOSE THAT WERE PREVIOUSLY AT A DISTANCE. -- JOHN DALTON, 1810 Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 29 11:46:13 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: C:\G09W\Scratch\Gau-4868.chk ------------------------ Boat Reactant TS 6-31G g ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.104918,1.218812,0.175803 C,0,-1.428455,-0.002294,-0.411909 C,0,-1.100772,-1.221156,0.178224 C,0,1.104609,-1.21891,0.175832 C,0,1.428155,0.002281,-0.411852 C,0,1.101254,1.221262,0.178239 H,0,-1.331211,2.144926,-0.346362 H,0,-1.614927,-0.003555,-1.487006 H,0,1.615448,0.003671,-1.48679 H,0,1.109915,1.299819,1.262205 H,0,1.325938,2.149113,-0.341511 H,0,-1.115306,1.300071,1.259556 H,0,-1.325154,-2.149474,-0.340811 H,0,-1.109893,-1.299082,1.262249 H,0,1.115756,-1.300686,1.25952 H,0,1.330196,-2.144782,-0.34707 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2062 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.4683 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.6537 calculate D2E/DX2 analytically ! ! R6 R(1,12) 1.0868 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.3933 calculate D2E/DX2 analytically ! ! R8 R(2,5) 2.8566 calculate D2E/DX2 analytically ! ! R9 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R10 R(3,4) 2.2054 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.087 calculate D2E/DX2 analytically ! ! R12 R(3,14) 1.0869 calculate D2E/DX2 analytically ! ! R13 R(3,15) 2.4675 calculate D2E/DX2 analytically ! ! R14 R(3,16) 2.653 calculate D2E/DX2 analytically ! ! R15 R(4,5) 1.3933 calculate D2E/DX2 analytically ! ! R16 R(4,13) 2.6527 calculate D2E/DX2 analytically ! ! R17 R(4,14) 2.4679 calculate D2E/DX2 analytically ! ! R18 R(4,15) 1.0868 calculate D2E/DX2 analytically ! ! R19 R(4,16) 1.087 calculate D2E/DX2 analytically ! ! R20 R(5,6) 1.3932 calculate D2E/DX2 analytically ! ! R21 R(5,9) 1.0911 calculate D2E/DX2 analytically ! ! R22 R(6,7) 2.6543 calculate D2E/DX2 analytically ! ! R23 R(6,10) 1.0868 calculate D2E/DX2 analytically ! ! R24 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! R25 R(6,12) 2.4675 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.5123 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7188 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 115.0116 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 115.9594 calculate D2E/DX2 analytically ! ! A5 A(2,1,12) 118.9425 calculate D2E/DX2 analytically ! ! A6 A(7,1,10) 111.733 calculate D2E/DX2 analytically ! ! A7 A(7,1,11) 78.3679 calculate D2E/DX2 analytically ! ! A8 A(7,1,12) 114.4135 calculate D2E/DX2 analytically ! ! A9 A(10,1,11) 41.6107 calculate D2E/DX2 analytically ! ! A10 A(10,1,12) 64.3563 calculate D2E/DX2 analytically ! ! A11 A(11,1,12) 100.191 calculate D2E/DX2 analytically ! ! A12 A(1,2,3) 122.2378 calculate D2E/DX2 analytically ! ! A13 A(1,2,5) 76.4893 calculate D2E/DX2 analytically ! ! A14 A(1,2,8) 117.1496 calculate D2E/DX2 analytically ! ! A15 A(3,2,5) 76.4795 calculate D2E/DX2 analytically ! ! A16 A(3,2,8) 117.1617 calculate D2E/DX2 analytically ! ! A17 A(5,2,8) 99.8411 calculate D2E/DX2 analytically ! ! A18 A(2,3,4) 103.523 calculate D2E/DX2 analytically ! ! A19 A(2,3,13) 119.7569 calculate D2E/DX2 analytically ! ! A20 A(2,3,14) 118.8944 calculate D2E/DX2 analytically ! ! A21 A(2,3,15) 115.1551 calculate D2E/DX2 analytically ! ! A22 A(2,3,16) 115.8612 calculate D2E/DX2 analytically ! ! A23 A(13,3,14) 114.4118 calculate D2E/DX2 analytically ! ! A24 A(13,3,15) 111.5403 calculate D2E/DX2 analytically ! ! A25 A(13,3,16) 78.304 calculate D2E/DX2 analytically ! ! A26 A(14,3,15) 64.4153 calculate D2E/DX2 analytically ! ! A27 A(14,3,16) 100.3819 calculate D2E/DX2 analytically ! ! A28 A(15,3,16) 41.6209 calculate D2E/DX2 analytically ! ! A29 A(3,4,5) 103.5068 calculate D2E/DX2 analytically ! ! A30 A(5,4,13) 115.9773 calculate D2E/DX2 analytically ! ! A31 A(5,4,14) 114.9932 calculate D2E/DX2 analytically ! ! A32 A(5,4,15) 118.9556 calculate D2E/DX2 analytically ! ! A33 A(5,4,16) 119.6994 calculate D2E/DX2 analytically ! ! A34 A(13,4,14) 41.6201 calculate D2E/DX2 analytically ! ! A35 A(13,4,15) 100.2068 calculate D2E/DX2 analytically ! ! A36 A(13,4,16) 78.3225 calculate D2E/DX2 analytically ! ! A37 A(14,4,15) 64.3939 calculate D2E/DX2 analytically ! ! A38 A(14,4,16) 111.7351 calculate D2E/DX2 analytically ! ! A39 A(15,4,16) 114.4215 calculate D2E/DX2 analytically ! ! A40 A(2,5,4) 76.4905 calculate D2E/DX2 analytically ! ! A41 A(2,5,6) 76.5126 calculate D2E/DX2 analytically ! ! A42 A(2,5,9) 99.8827 calculate D2E/DX2 analytically ! ! A43 A(4,5,6) 122.2575 calculate D2E/DX2 analytically ! ! A44 A(4,5,9) 117.1615 calculate D2E/DX2 analytically ! ! A45 A(6,5,9) 117.1568 calculate D2E/DX2 analytically ! ! A46 A(1,6,5) 103.4857 calculate D2E/DX2 analytically ! ! A47 A(5,6,7) 115.8359 calculate D2E/DX2 analytically ! ! A48 A(5,6,10) 118.9341 calculate D2E/DX2 analytically ! ! A49 A(5,6,11) 119.725 calculate D2E/DX2 analytically ! ! A50 A(5,6,12) 115.1085 calculate D2E/DX2 analytically ! ! A51 A(7,6,10) 100.3272 calculate D2E/DX2 analytically ! ! A52 A(7,6,11) 78.3391 calculate D2E/DX2 analytically ! ! A53 A(7,6,12) 41.6059 calculate D2E/DX2 analytically ! ! A54 A(10,6,11) 114.4279 calculate D2E/DX2 analytically ! ! A55 A(10,6,12) 64.392 calculate D2E/DX2 analytically ! ! A56 A(11,6,12) 111.5898 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.0935 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,5) -0.0701 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,8) -94.3328 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 176.6266 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,5) 112.4629 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,8) 18.2003 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) 39.1667 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,5) -24.9969 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,8) -119.2596 calculate D2E/DX2 analytically ! ! D10 D(11,1,2,3) 85.4982 calculate D2E/DX2 analytically ! ! D11 D(11,1,2,5) 21.3345 calculate D2E/DX2 analytically ! ! D12 D(11,1,2,8) -72.9281 calculate D2E/DX2 analytically ! ! D13 D(12,1,2,3) -34.1123 calculate D2E/DX2 analytically ! ! D14 D(12,1,2,5) -98.276 calculate D2E/DX2 analytically ! ! D15 D(12,1,2,8) 167.4614 calculate D2E/DX2 analytically ! ! D16 D(2,1,6,5) 0.1438 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,4) -64.2421 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,13) -176.7292 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,14) 34.0344 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,15) -39.3618 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,16) -85.719 calculate D2E/DX2 analytically ! ! D22 D(5,2,3,4) -0.0736 calculate D2E/DX2 analytically ! ! D23 D(5,2,3,13) -112.5607 calculate D2E/DX2 analytically ! ! D24 D(5,2,3,14) 98.2029 calculate D2E/DX2 analytically ! ! D25 D(5,2,3,15) 24.8068 calculate D2E/DX2 analytically ! ! D26 D(5,2,3,16) -21.5505 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,4) 94.1818 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,13) -18.3054 calculate D2E/DX2 analytically ! ! D29 D(8,2,3,14) -167.5418 calculate D2E/DX2 analytically ! ! D30 D(8,2,3,15) 119.0621 calculate D2E/DX2 analytically ! ! D31 D(8,2,3,16) 72.7048 calculate D2E/DX2 analytically ! ! D32 D(1,2,5,4) 128.581 calculate D2E/DX2 analytically ! ! D33 D(1,2,5,6) 0.111 calculate D2E/DX2 analytically ! ! D34 D(1,2,5,9) -115.6525 calculate D2E/DX2 analytically ! ! D35 D(3,2,5,4) 0.1164 calculate D2E/DX2 analytically ! ! D36 D(3,2,5,6) -128.3536 calculate D2E/DX2 analytically ! ! D37 D(3,2,5,9) 115.883 calculate D2E/DX2 analytically ! ! D38 D(8,2,5,4) -115.6571 calculate D2E/DX2 analytically ! ! D39 D(8,2,5,6) 115.8729 calculate D2E/DX2 analytically ! ! D40 D(8,2,5,9) 0.1094 calculate D2E/DX2 analytically ! ! D41 D(2,3,4,5) 0.1508 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,2) -0.0736 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) 64.1233 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,9) -94.382 calculate D2E/DX2 analytically ! ! D45 D(13,4,5,2) 21.3312 calculate D2E/DX2 analytically ! ! D46 D(13,4,5,6) 85.5281 calculate D2E/DX2 analytically ! ! D47 D(13,4,5,9) -72.9772 calculate D2E/DX2 analytically ! ! D48 D(14,4,5,2) -25.0098 calculate D2E/DX2 analytically ! ! D49 D(14,4,5,6) 39.1871 calculate D2E/DX2 analytically ! ! D50 D(14,4,5,9) -119.3182 calculate D2E/DX2 analytically ! ! D51 D(15,4,5,2) -98.3297 calculate D2E/DX2 analytically ! ! D52 D(15,4,5,6) -34.1328 calculate D2E/DX2 analytically ! ! D53 D(15,4,5,9) 167.3619 calculate D2E/DX2 analytically ! ! D54 D(16,4,5,2) 112.4034 calculate D2E/DX2 analytically ! ! D55 D(16,4,5,6) 176.6003 calculate D2E/DX2 analytically ! ! D56 D(16,4,5,9) 18.095 calculate D2E/DX2 analytically ! ! D57 D(2,5,6,1) -0.0701 calculate D2E/DX2 analytically ! ! D58 D(2,5,6,7) -21.5163 calculate D2E/DX2 analytically ! ! D59 D(2,5,6,10) 98.1701 calculate D2E/DX2 analytically ! ! D60 D(2,5,6,11) -112.5399 calculate D2E/DX2 analytically ! ! D61 D(2,5,6,12) 24.809 calculate D2E/DX2 analytically ! ! D62 D(4,5,6,1) -64.2561 calculate D2E/DX2 analytically ! ! D63 D(4,5,6,7) -85.7022 calculate D2E/DX2 analytically ! ! D64 D(4,5,6,10) 33.9841 calculate D2E/DX2 analytically ! ! D65 D(4,5,6,11) -176.7259 calculate D2E/DX2 analytically ! ! D66 D(4,5,6,12) -39.3769 calculate D2E/DX2 analytically ! ! D67 D(9,5,6,1) 94.2502 calculate D2E/DX2 analytically ! ! D68 D(9,5,6,7) 72.804 calculate D2E/DX2 analytically ! ! D69 D(9,5,6,10) -167.5096 calculate D2E/DX2 analytically ! ! D70 D(9,5,6,11) -18.2196 calculate D2E/DX2 analytically ! ! D71 D(9,5,6,12) 119.1293 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.104918 1.218812 0.175803 2 6 0 -1.428455 -0.002294 -0.411909 3 6 0 -1.100772 -1.221156 0.178224 4 6 0 1.104609 -1.218910 0.175832 5 6 0 1.428155 0.002281 -0.411852 6 6 0 1.101254 1.221262 0.178239 7 1 0 -1.331211 2.144926 -0.346362 8 1 0 -1.614927 -0.003555 -1.487006 9 1 0 1.615448 0.003671 -1.486790 10 1 0 1.109915 1.299819 1.262205 11 1 0 1.325938 2.149113 -0.341511 12 1 0 -1.115306 1.300071 1.259556 13 1 0 -1.325154 -2.149474 -0.340811 14 1 0 -1.109893 -1.299082 1.262249 15 1 0 1.115756 -1.300686 1.259520 16 1 0 1.330196 -2.144782 -0.347070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393263 0.000000 3 C 2.439973 1.393290 0.000000 4 C 3.290061 2.870890 2.205383 0.000000 5 C 2.870844 2.856614 2.870620 1.393328 0.000000 6 C 2.206175 2.871375 3.288514 2.440175 1.393193 7 H 1.086992 2.150420 3.414499 4.185845 3.494183 8 H 2.125847 1.091149 2.126005 3.411450 3.227435 9 H 3.411917 3.228119 3.413257 2.126023 1.091133 10 H 2.468262 3.307791 3.523843 2.743033 2.141810 11 H 2.653702 3.495739 4.185422 3.414705 2.150415 12 H 1.086845 2.141965 2.743369 3.528136 3.308634 13 H 3.414783 2.150839 1.086977 2.652662 3.495112 14 H 2.742295 2.141482 1.086861 2.467944 3.307242 15 H 3.528981 3.309457 2.467493 1.086826 2.142149 16 H 4.185324 3.493510 2.653041 1.086994 2.150273 6 7 8 9 10 6 C 0.000000 7 H 2.654288 0.000000 8 H 3.413335 2.448986 0.000000 9 H 2.125852 3.816851 3.230383 0.000000 10 H 1.086843 3.043155 4.084325 3.080996 0.000000 11 H 1.086982 2.657157 3.820317 2.449163 1.827531 12 H 2.467508 1.827394 3.081017 4.084126 2.225223 13 H 4.185538 4.294408 2.450041 3.820529 4.516286 14 H 3.523689 3.807598 3.080885 4.084344 3.417870 15 H 2.744012 4.520923 4.084432 3.081113 2.600513 16 H 3.414472 5.048236 3.815502 2.448710 3.808355 11 12 13 14 15 11 H 0.000000 12 H 3.040388 0.000000 13 H 5.050360 3.808487 0.000000 14 H 4.516123 2.599160 1.827377 0.000000 15 H 3.809014 3.426598 3.039661 2.225651 0.000000 16 H 4.293901 4.519816 2.655362 3.042885 1.827461 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 1.104919 -1.218812 0.175803 2 6 0 1.428455 0.002294 -0.411909 3 6 0 1.100771 1.221156 0.178224 4 6 0 -1.104610 1.218909 0.175832 5 6 0 -1.428155 -0.002282 -0.411852 6 6 0 -1.101253 -1.221263 0.178239 7 1 0 1.331212 -2.144926 -0.346362 8 1 0 1.614927 0.003556 -1.487006 9 1 0 -1.615448 -0.003672 -1.486790 10 1 0 -1.109914 -1.299820 1.262205 11 1 0 -1.325937 -2.149114 -0.341511 12 1 0 1.115307 -1.300071 1.259556 13 1 0 1.325153 2.149474 -0.340811 14 1 0 1.109892 1.299082 1.262249 15 1 0 -1.115757 1.300685 1.259520 16 1 0 -1.330197 2.144781 -0.347070 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4426647 3.5685582 2.2810939 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1660566665 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the checkpoint file: C:\G09W\Scratch\Gau-4868.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Keep R1 ints in memory in canonical form, NReq=19758019. SCF Done: E(RB3LYP) = -234.543092703 A.U. after 1 cycles Convg = 0.7609D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D+02 8.39D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.35D+01 7.96D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-01 7.93D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-04 2.92D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.75D-08 6.27D-05. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.10D-11 1.78D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.08D-14 4.17D-08. Inverted reduced A of dimension 265 with in-core refinement. Isotropic polarizability for W= 0.000000 69.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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) 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) (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) (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 -- -10.18444 -10.18443 -10.18441 -10.18440 -10.17264 Alpha occ. eigenvalues -- -10.17261 -0.79552 -0.75755 -0.68441 -0.63884 Alpha occ. eigenvalues -- -0.56263 -0.52544 -0.47616 -0.44911 -0.43519 Alpha occ. eigenvalues -- -0.39880 -0.37906 -0.36763 -0.35429 -0.34037 Alpha occ. eigenvalues -- -0.33399 -0.22875 -0.21267 Alpha virt. eigenvalues -- 0.00169 0.00857 0.09662 0.11579 0.12929 Alpha virt. eigenvalues -- 0.13501 0.14033 0.17728 0.18740 0.19109 Alpha virt. eigenvalues -- 0.19582 0.23225 0.23472 0.26874 0.32838 Alpha virt. eigenvalues -- 0.36272 0.40849 0.48512 0.49963 0.54638 Alpha virt. eigenvalues -- 0.55115 0.55852 0.58263 0.60948 0.62013 Alpha virt. eigenvalues -- 0.64531 0.64802 0.67160 0.70492 0.72826 Alpha virt. eigenvalues -- 0.78199 0.79557 0.83968 0.85403 0.87103 Alpha virt. eigenvalues -- 0.87698 0.88166 0.89966 0.91141 0.92632 Alpha virt. eigenvalues -- 0.94172 0.95476 0.98043 1.01374 1.09343 Alpha virt. eigenvalues -- 1.13666 1.21504 1.21875 1.27796 1.42534 Alpha virt. eigenvalues -- 1.52972 1.53134 1.53256 1.60729 1.64502 Alpha virt. eigenvalues -- 1.73588 1.78172 1.81274 1.86667 1.89423 Alpha virt. eigenvalues -- 1.96343 2.01954 2.05467 2.05778 2.06460 Alpha virt. eigenvalues -- 2.07124 2.13732 2.17963 2.25900 2.25965 Alpha virt. eigenvalues -- 2.30136 2.31334 2.35462 2.50897 2.51907 Alpha virt. eigenvalues -- 2.56686 2.58144 2.76025 2.81151 2.85073 Alpha virt. eigenvalues -- 2.89321 4.11767 4.27097 4.29075 4.38727 Alpha virt. eigenvalues -- 4.42737 4.53549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092765 0.566578 -0.042800 -0.021233 -0.023311 0.107629 2 C 0.566578 4.724053 0.566447 -0.023346 -0.041634 -0.023376 3 C -0.042800 0.566447 5.092655 0.107898 -0.023423 -0.021212 4 C -0.021233 -0.023346 0.107898 5.092834 0.566352 -0.042817 5 C -0.023311 -0.041634 -0.023423 0.566352 4.723975 0.566707 6 C 0.107629 -0.023376 -0.021212 -0.042817 0.566707 5.092544 7 H 0.364829 -0.025876 0.005212 0.000207 0.000373 -0.007171 8 H -0.054225 0.377122 -0.054246 0.000338 -0.001134 0.000341 9 H 0.000334 -0.001129 0.000344 -0.054218 0.377113 -0.054224 10 H -0.013140 -0.001348 0.001189 -0.008929 -0.035431 0.370492 11 H -0.007194 0.000377 0.000207 0.005214 -0.025868 0.364830 12 H 0.370471 -0.035383 -0.008945 0.001182 -0.001343 -0.013137 13 H 0.005211 -0.025862 0.364839 -0.007237 0.000378 0.000208 14 H -0.008945 -0.035435 0.370464 -0.013146 -0.001350 0.001191 15 H 0.001177 -0.001335 -0.013149 0.370491 -0.035358 -0.008932 16 H 0.000207 0.000374 -0.007198 0.364825 -0.025882 0.005213 7 8 9 10 11 12 1 C 0.364829 -0.054225 0.000334 -0.013140 -0.007194 0.370471 2 C -0.025876 0.377122 -0.001129 -0.001348 0.000377 -0.035383 3 C 0.005212 -0.054246 0.000344 0.001189 0.000207 -0.008945 4 C 0.000207 0.000338 -0.054218 -0.008929 0.005214 0.001182 5 C 0.000373 -0.001134 0.377113 -0.035431 -0.025868 -0.001343 6 C -0.007171 0.000341 -0.054224 0.370492 0.364830 -0.013137 7 H 0.567569 -0.007039 0.000055 0.000865 -0.001474 -0.041546 8 H -0.007039 0.617625 -0.000316 -0.000052 0.000053 0.005749 9 H 0.000055 -0.000316 0.617585 0.005751 -0.007033 -0.000052 10 H 0.000865 -0.000052 0.005751 0.575683 -0.041533 -0.003873 11 H -0.001474 0.000053 -0.007033 -0.041533 0.567530 0.000861 12 H -0.041546 0.005749 -0.000052 -0.003873 0.000861 0.575628 13 H -0.000208 -0.007021 0.000053 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005753 -0.000052 -0.000175 -0.000008 0.005009 15 H -0.000008 -0.000052 0.005745 0.004994 -0.000054 -0.000174 16 H -0.000001 0.000055 -0.007042 -0.000053 -0.000209 -0.000008 13 14 15 16 1 C 0.005211 -0.008945 0.001177 0.000207 2 C -0.025862 -0.035435 -0.001335 0.000374 3 C 0.364839 0.370464 -0.013149 -0.007198 4 C -0.007237 -0.013146 0.370491 0.364825 5 C 0.000378 -0.001350 -0.035358 -0.025882 6 C 0.000208 0.001191 -0.008932 0.005213 7 H -0.000208 -0.000054 -0.000008 -0.000001 8 H -0.007021 0.005753 -0.000052 0.000055 9 H 0.000053 -0.000052 0.005745 -0.007042 10 H -0.000008 -0.000175 0.004994 -0.000053 11 H -0.000002 -0.000008 -0.000054 -0.000209 12 H -0.000054 0.005009 -0.000174 -0.000008 13 H 0.567517 -0.041535 0.000863 -0.001480 14 H -0.041535 0.575737 -0.003879 0.000868 15 H 0.000863 -0.003879 0.575523 -0.041530 16 H -0.001480 0.000868 -0.041530 0.567582 Mulliken atomic charges: 1 1 C -0.338355 2 C -0.020229 3 C -0.338285 4 C -0.338414 5 C -0.020166 6 C -0.338285 7 H 0.144267 8 H 0.117047 9 H 0.117085 10 H 0.145566 11 H 0.144300 12 H 0.145614 13 H 0.144337 14 H 0.145557 15 H 0.145679 16 H 0.144279 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048473 2 C 0.096819 3 C -0.048390 4 C -0.048456 5 C 0.096919 6 C -0.048418 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.081451 2 C -0.122434 3 C 0.081837 4 C 0.081275 5 C -0.122073 6 C 0.081500 7 H -0.008605 8 H 0.004222 9 H 0.004185 10 H -0.013911 11 H -0.008502 12 H -0.013884 13 H -0.008542 14 H -0.014039 15 H -0.013831 16 H -0.008648 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.058962 2 C -0.118212 3 C 0.059256 4 C 0.058795 5 C -0.117888 6 C 0.059086 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 605.3983 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0011 Y= 0.0006 Z= 0.0616 Tot= 0.0616 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4850 YY= -35.5694 ZZ= -35.6118 XY= -0.0074 XZ= 0.0009 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5963 YY= 2.3193 ZZ= 2.2770 XY= -0.0074 XZ= 0.0009 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0068 YYY= 0.0022 ZZZ= 1.2143 XYY= 0.0020 XXY= -0.0024 XXZ= -2.5304 XZZ= -0.0046 YZZ= -0.0001 YYZ= -1.5438 XYZ= -0.0047 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.9560 YYYY= -319.0805 ZZZZ= -94.8342 XXXY= -0.0508 XXXZ= 0.0075 YYYX= 0.0133 YYYZ= -0.0026 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.4484 XXZZ= -78.9866 YYZZ= -70.2649 XXYZ= 0.0054 YYXZ= -0.0005 ZZXY= -0.0199 N-N= 2.251660566665D+02 E-N=-9.924799156581D+02 KE= 2.321697156538D+02 Exact polarizability: 72.776 -0.023 80.947 -0.001 -0.004 55.242 Approx polarizability: 124.829 -0.053 140.092 -0.007 -0.018 81.667 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -530.8700 -8.4867 0.0003 0.0007 0.0009 15.0401 Low frequencies --- 17.1665 135.5145 261.9215 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -530.8700 135.4598 261.9215 Red. masses -- 9.1563 2.2430 6.7728 Frc consts -- 1.5204 0.0242 0.2738 IR Inten -- 0.3328 0.0000 0.2881 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.03 -0.01 -0.01 0.04 0.16 0.35 -0.01 0.01 2 6 0.00 -0.06 0.00 0.00 -0.04 0.00 0.14 0.00 -0.03 3 6 -0.43 0.03 0.01 0.01 0.04 -0.16 0.35 0.01 0.01 4 6 0.43 0.03 0.01 0.01 -0.04 0.16 -0.35 0.01 0.01 5 6 0.00 -0.06 0.00 0.00 0.04 0.00 -0.14 0.00 -0.03 6 6 -0.43 0.03 -0.01 -0.01 -0.04 -0.16 -0.35 -0.01 0.01 7 1 0.20 -0.01 -0.02 0.04 -0.04 0.33 0.28 -0.02 0.01 8 1 0.00 -0.02 0.00 0.00 -0.19 0.00 0.20 0.00 -0.01 9 1 0.00 -0.02 0.00 0.00 0.19 0.00 -0.20 0.00 -0.01 10 1 0.15 0.03 -0.02 -0.11 -0.22 -0.17 -0.14 0.02 0.01 11 1 -0.20 -0.01 -0.02 0.04 0.04 -0.33 -0.28 -0.02 0.01 12 1 -0.15 0.03 -0.02 -0.11 0.22 0.17 0.13 0.02 0.01 13 1 -0.20 -0.01 0.02 -0.04 -0.04 -0.33 0.28 0.02 0.01 14 1 0.15 0.04 0.02 0.11 0.22 -0.17 0.14 -0.02 0.01 15 1 -0.15 0.04 0.02 0.11 -0.22 0.17 -0.14 -0.02 0.01 16 1 0.20 -0.01 0.02 -0.04 0.04 0.33 -0.28 0.02 0.01 4 5 6 A A A Frequencies -- 339.4850 385.1570 401.5974 Red. masses -- 4.4922 2.0938 1.7248 Frc consts -- 0.3050 0.1830 0.1639 IR Inten -- 0.0000 6.3395 1.9526 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 -0.05 0.07 0.00 0.09 -0.02 0.09 0.03 2 6 0.00 0.13 0.00 -0.15 0.00 -0.01 0.03 0.00 -0.12 3 6 0.21 0.16 0.05 0.07 0.00 0.09 -0.02 -0.09 0.03 4 6 0.21 -0.16 -0.05 0.07 0.00 -0.09 -0.01 0.09 -0.03 5 6 0.00 -0.13 0.00 -0.15 0.00 0.01 0.03 0.00 0.12 6 6 -0.21 -0.16 0.05 0.07 0.00 -0.09 -0.01 -0.09 -0.03 7 1 -0.24 0.15 -0.04 0.02 0.00 0.08 0.02 -0.04 0.27 8 1 0.00 0.17 0.00 -0.53 0.00 -0.08 0.12 0.00 -0.10 9 1 0.00 -0.17 0.00 -0.53 0.00 0.08 0.10 0.00 0.10 10 1 -0.21 -0.16 0.05 0.25 -0.06 -0.09 -0.08 -0.37 -0.05 11 1 -0.24 -0.15 0.04 0.02 0.00 -0.08 0.02 0.04 -0.28 12 1 -0.21 0.16 -0.05 0.25 0.06 0.09 -0.09 0.36 0.05 13 1 0.24 0.15 0.04 0.02 0.00 0.08 0.02 0.04 0.27 14 1 0.21 0.16 0.05 0.25 -0.06 0.09 -0.09 -0.36 0.05 15 1 0.21 -0.16 -0.05 0.25 0.06 -0.09 -0.08 0.37 -0.05 16 1 0.24 -0.15 -0.04 0.02 0.00 -0.08 0.02 -0.04 -0.28 7 8 9 A A A Frequencies -- 404.1460 437.2628 747.6405 Red. masses -- 2.0923 1.8405 1.4067 Frc consts -- 0.2013 0.2073 0.4633 IR Inten -- 0.1511 0.0660 0.0137 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.05 -0.03 0.09 0.02 0.00 0.03 0.01 2 6 0.16 0.00 0.12 0.12 0.00 -0.08 0.13 0.00 0.00 3 6 -0.04 0.05 -0.05 -0.03 -0.09 0.02 0.00 -0.03 0.01 4 6 0.04 0.04 -0.05 0.03 -0.09 0.02 0.00 -0.03 0.01 5 6 -0.16 0.00 0.11 -0.12 0.00 -0.08 -0.13 0.00 0.00 6 6 0.04 -0.04 -0.05 0.03 0.09 0.02 0.00 0.03 0.01 7 1 0.07 0.02 -0.13 0.01 -0.03 0.25 -0.38 0.02 -0.13 8 1 0.48 0.00 0.17 0.30 0.00 -0.05 -0.23 0.00 -0.06 9 1 -0.49 0.00 0.17 -0.30 0.00 -0.05 0.23 0.00 -0.06 10 1 0.17 -0.19 -0.06 0.11 0.32 0.04 -0.22 -0.08 0.01 11 1 -0.07 0.02 -0.12 -0.01 -0.03 0.25 0.38 0.02 -0.13 12 1 -0.17 -0.20 -0.06 -0.11 0.32 0.04 0.22 -0.08 0.01 13 1 0.07 -0.02 -0.13 0.01 0.03 0.25 -0.38 -0.02 -0.13 14 1 -0.17 0.20 -0.06 -0.11 -0.32 0.04 0.22 0.08 0.01 15 1 0.17 0.19 -0.06 0.11 -0.32 0.04 -0.22 0.08 0.01 16 1 -0.07 -0.02 -0.12 -0.01 0.03 0.25 0.38 -0.02 -0.13 10 11 12 A A A Frequencies -- 769.5725 783.2905 831.8777 Red. masses -- 1.4517 1.1068 1.0967 Frc consts -- 0.5066 0.4001 0.4471 IR Inten -- 39.8584 1.6976 23.3613 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.02 -0.02 -0.01 -0.04 0.00 0.03 -0.02 2 6 0.13 0.00 0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 3 6 -0.03 -0.03 0.02 0.02 -0.01 0.04 0.00 0.03 0.02 4 6 -0.03 0.03 -0.02 -0.02 -0.01 0.04 0.00 0.03 0.02 5 6 0.13 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 6 6 -0.03 -0.03 -0.02 0.02 -0.01 -0.04 0.00 0.03 -0.02 7 1 -0.39 -0.01 -0.06 0.28 -0.07 0.19 -0.38 -0.06 -0.02 8 1 -0.35 0.00 -0.08 0.00 0.06 0.00 0.00 -0.07 0.00 9 1 -0.35 0.00 0.08 0.00 0.05 0.00 0.00 -0.07 0.00 10 1 0.14 0.02 -0.02 0.30 0.19 -0.03 0.30 0.05 -0.02 11 1 -0.39 0.01 0.06 -0.28 -0.07 0.19 0.38 -0.06 -0.02 12 1 0.14 -0.03 0.02 -0.30 0.19 -0.03 -0.30 0.05 -0.02 13 1 -0.39 0.01 -0.06 -0.28 -0.07 -0.19 0.38 -0.06 0.02 14 1 0.13 0.02 0.02 0.30 0.19 0.03 0.30 0.05 0.02 15 1 0.14 -0.03 -0.02 -0.30 0.19 0.03 -0.30 0.05 0.02 16 1 -0.39 -0.01 0.06 0.28 -0.07 -0.19 -0.38 -0.06 0.02 13 14 15 A A A Frequencies -- 865.0801 960.7118 982.0837 Red. masses -- 1.1895 1.0632 1.2363 Frc consts -- 0.5245 0.5782 0.7025 IR Inten -- 0.0002 0.0001 2.4246 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.06 -0.01 0.01 0.03 -0.04 -0.02 -0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.08 0.00 0.01 3 6 0.00 0.03 -0.06 0.01 0.01 -0.03 -0.04 0.02 -0.01 4 6 0.00 -0.02 0.06 0.01 -0.01 0.03 0.04 0.02 -0.01 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.08 0.00 0.01 6 6 0.00 -0.03 -0.06 -0.01 -0.01 -0.03 0.04 -0.02 -0.01 7 1 -0.30 0.08 -0.17 0.20 0.17 -0.16 0.35 0.02 0.07 8 1 0.00 -0.11 0.00 0.00 -0.22 0.00 -0.28 0.00 -0.06 9 1 0.00 0.11 0.00 0.00 0.22 0.00 0.28 0.00 -0.06 10 1 0.29 0.16 -0.05 -0.22 0.28 -0.01 -0.28 0.03 0.01 11 1 -0.30 -0.08 0.17 0.20 -0.17 0.16 -0.35 0.02 0.08 12 1 0.29 -0.16 0.04 -0.22 -0.28 0.01 0.28 0.02 0.00 13 1 0.30 0.08 0.17 -0.20 0.17 0.16 0.35 -0.02 0.07 14 1 -0.29 -0.16 -0.05 0.22 -0.28 -0.01 0.28 -0.03 0.01 15 1 -0.29 0.16 0.04 0.22 0.28 0.01 -0.28 -0.02 0.00 16 1 0.30 -0.08 -0.17 -0.20 -0.17 -0.16 -0.35 -0.02 0.07 16 17 18 A A A Frequencies -- 989.4932 1013.2237 1020.4474 Red. masses -- 1.0829 1.3884 1.2413 Frc consts -- 0.6247 0.8398 0.7615 IR Inten -- 0.0941 0.2464 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.03 0.07 -0.04 0.01 -0.07 -0.01 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 -0.04 0.00 -0.01 0.00 3 6 -0.01 -0.02 0.03 0.07 0.04 0.01 0.07 -0.01 0.00 4 6 0.01 -0.02 0.03 0.07 -0.04 -0.01 0.07 0.01 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 0.04 0.00 0.01 0.00 6 6 -0.01 -0.02 -0.03 0.07 0.04 -0.01 -0.07 0.01 0.00 7 1 -0.16 -0.17 0.16 -0.37 -0.15 0.03 0.33 0.06 0.03 8 1 0.00 0.27 0.00 0.20 0.00 0.01 0.00 -0.01 0.00 9 1 0.00 0.27 0.00 0.20 0.00 -0.01 0.00 0.01 0.00 10 1 -0.24 0.27 -0.01 -0.25 0.01 -0.01 0.35 -0.01 -0.01 11 1 0.16 -0.17 0.16 -0.37 0.15 -0.03 0.33 -0.06 -0.03 12 1 0.24 0.27 -0.01 -0.25 -0.01 0.01 0.36 0.01 0.01 13 1 0.16 -0.17 -0.17 -0.36 0.15 0.03 -0.34 0.07 -0.03 14 1 -0.24 0.27 0.01 -0.24 0.01 0.01 -0.36 0.01 -0.01 15 1 0.24 0.27 0.01 -0.24 -0.01 -0.01 -0.36 -0.01 0.01 16 1 -0.16 -0.17 -0.16 -0.36 -0.15 -0.03 -0.34 -0.07 0.03 19 20 21 A A A Frequencies -- 1037.4143 1040.7450 1080.0573 Red. masses -- 1.4357 1.4141 1.3460 Frc consts -- 0.9104 0.9024 0.9251 IR Inten -- 0.1723 42.6032 0.0387 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 0.02 0.01 0.08 0.03 -0.01 -0.08 0.01 2 6 -0.05 0.00 0.00 -0.06 0.00 -0.01 -0.03 0.00 -0.05 3 6 -0.01 -0.09 0.02 0.01 -0.08 0.03 -0.01 0.07 0.01 4 6 0.01 -0.09 0.02 0.01 0.08 -0.03 0.01 0.08 0.01 5 6 0.05 0.00 0.00 -0.06 0.00 0.01 0.03 0.00 -0.05 6 6 0.01 0.09 0.01 0.01 -0.08 -0.03 0.01 -0.08 0.01 7 1 0.11 0.25 -0.21 -0.13 0.18 -0.20 -0.13 -0.15 0.09 8 1 0.34 0.00 0.07 0.44 0.00 0.09 0.42 0.00 0.03 9 1 -0.33 0.00 0.07 0.45 0.00 -0.09 -0.43 0.00 0.03 10 1 -0.24 -0.08 0.00 0.20 0.07 -0.01 -0.32 0.03 0.03 11 1 -0.12 0.25 -0.21 -0.13 -0.18 0.20 0.13 -0.16 0.10 12 1 0.24 -0.08 0.00 0.20 -0.07 0.01 0.30 0.03 0.03 13 1 0.12 -0.25 -0.21 -0.14 -0.18 -0.20 -0.13 0.15 0.09 14 1 0.24 0.08 0.00 0.20 0.07 0.01 0.31 -0.03 0.03 15 1 -0.24 0.08 0.00 0.20 -0.07 -0.01 -0.32 -0.03 0.03 16 1 -0.12 -0.25 -0.21 -0.14 0.18 0.20 0.13 0.16 0.10 22 23 24 A A A Frequencies -- 1081.4242 1284.7356 1286.7129 Red. masses -- 1.3304 1.3807 2.1694 Frc consts -- 0.9167 1.3427 2.1162 IR Inten -- 7.2582 0.8639 0.2263 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.00 0.01 -0.04 0.06 -0.03 -0.03 0.09 2 6 0.00 0.00 0.01 0.00 0.09 -0.01 0.05 -0.01 -0.17 3 6 0.04 -0.08 0.00 -0.01 -0.04 -0.05 -0.03 0.04 0.09 4 6 0.04 0.07 0.00 0.01 -0.04 -0.06 -0.03 -0.03 -0.09 5 6 0.00 0.00 -0.01 0.00 0.09 0.01 0.05 -0.01 0.17 6 6 0.04 -0.07 0.00 -0.01 -0.04 0.05 -0.03 0.04 -0.09 7 1 0.06 0.18 -0.16 -0.05 -0.07 0.06 0.13 0.03 0.02 8 1 -0.29 0.00 -0.04 0.00 0.56 -0.01 0.06 -0.04 -0.18 9 1 -0.27 0.00 0.03 0.00 0.56 0.01 0.06 -0.04 0.18 10 1 -0.36 0.09 0.02 0.17 -0.19 0.04 -0.06 0.44 -0.07 11 1 0.06 -0.17 0.15 0.06 -0.07 0.06 0.12 -0.02 -0.02 12 1 -0.37 -0.09 -0.02 -0.18 -0.22 0.05 -0.03 -0.41 0.06 13 1 0.06 -0.18 -0.16 0.06 -0.07 -0.06 0.12 -0.02 0.02 14 1 -0.38 0.09 -0.02 0.17 -0.19 -0.04 -0.05 0.44 0.07 15 1 -0.36 -0.09 0.02 -0.18 -0.23 -0.05 -0.03 -0.42 -0.06 16 1 0.06 0.17 0.15 -0.05 -0.07 -0.06 0.13 0.03 -0.02 25 26 27 A A A Frequencies -- 1293.9881 1305.1156 1447.6591 Red. masses -- 2.0188 1.2588 1.3212 Frc consts -- 1.9916 1.2633 1.6314 IR Inten -- 0.5639 0.0000 3.9933 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.09 -0.02 -0.04 0.05 0.01 -0.01 -0.03 2 6 -0.04 0.00 0.17 0.00 0.05 0.00 0.00 0.11 0.00 3 6 0.02 -0.02 -0.09 0.02 -0.04 -0.05 -0.01 -0.01 0.03 4 6 -0.02 -0.02 -0.09 0.02 0.04 0.05 0.01 -0.01 0.03 5 6 0.04 0.00 0.16 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 -0.02 0.02 -0.09 -0.02 0.04 -0.05 -0.01 -0.01 -0.03 7 1 -0.09 -0.04 0.01 0.01 -0.03 0.05 -0.06 -0.20 0.27 8 1 -0.04 -0.01 0.18 0.00 0.63 0.00 0.00 -0.41 0.00 9 1 0.03 0.00 0.17 0.00 -0.64 0.00 0.00 -0.41 0.00 10 1 -0.16 0.41 -0.06 -0.04 0.19 -0.05 -0.02 -0.20 -0.03 11 1 0.09 -0.04 0.02 0.01 0.03 -0.05 0.06 -0.20 0.27 12 1 0.16 0.42 -0.06 -0.03 -0.19 0.05 0.02 -0.20 -0.03 13 1 -0.09 0.04 0.02 -0.01 -0.03 -0.05 0.06 -0.20 -0.27 14 1 0.16 -0.42 -0.06 0.04 -0.19 -0.05 -0.02 -0.20 0.03 15 1 -0.16 -0.41 -0.06 0.03 0.19 0.05 0.02 -0.20 0.03 16 1 0.09 0.04 0.01 -0.01 0.03 0.05 -0.06 -0.20 -0.27 28 29 30 A A A Frequencies -- 1460.1059 1542.4782 1556.7252 Red. masses -- 1.1881 1.3406 1.2922 Frc consts -- 1.4924 1.8793 1.8451 IR Inten -- 0.0001 0.3425 5.4831 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.01 -0.07 0.04 -0.01 -0.06 0.04 2 6 0.00 0.08 0.00 0.02 0.00 -0.04 0.02 0.00 -0.03 3 6 0.01 0.01 0.02 -0.01 0.07 0.04 -0.01 0.06 0.04 4 6 0.01 -0.01 -0.02 -0.01 -0.07 -0.04 0.01 0.06 0.04 5 6 0.00 -0.08 0.00 0.02 0.00 0.04 -0.02 0.00 -0.03 6 6 -0.01 -0.01 0.02 -0.01 0.07 -0.04 0.01 -0.06 0.04 7 1 -0.03 -0.19 0.31 0.03 0.16 -0.34 0.02 0.16 -0.33 8 1 0.00 -0.24 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 9 1 0.00 0.24 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 10 1 0.05 0.28 0.03 -0.05 -0.31 -0.07 0.07 0.31 0.06 11 1 -0.03 0.20 -0.31 0.03 -0.16 0.34 -0.02 0.15 -0.33 12 1 0.05 -0.28 -0.03 -0.05 0.31 0.07 -0.07 0.31 0.06 13 1 0.03 -0.19 -0.31 0.03 -0.15 -0.34 0.02 -0.15 -0.33 14 1 -0.05 -0.28 0.03 -0.05 -0.31 0.07 -0.07 -0.31 0.06 15 1 -0.05 0.28 -0.03 -0.05 0.31 -0.07 0.07 -0.31 0.07 16 1 0.03 0.20 0.31 0.03 0.16 0.34 -0.02 -0.16 -0.33 31 32 33 A A A Frequencies -- 1575.1432 1639.1481 3134.9501 Red. masses -- 1.8781 3.4690 1.0843 Frc consts -- 2.7455 5.4915 6.2788 IR Inten -- 0.2024 0.0000 8.5643 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 0.03 0.02 0.14 -0.04 0.00 0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 0.01 0.00 -0.06 3 6 -0.01 -0.09 -0.03 -0.02 0.14 0.04 0.00 -0.01 0.00 4 6 0.01 -0.09 -0.03 -0.02 -0.14 -0.04 0.00 0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 0.01 0.00 0.06 6 6 -0.01 -0.09 0.03 0.02 -0.14 0.04 0.00 -0.01 0.00 7 1 -0.05 0.05 -0.26 0.01 0.01 0.20 0.02 -0.10 -0.06 8 1 0.00 -0.27 0.00 0.00 0.35 0.00 -0.12 0.00 0.69 9 1 0.00 -0.27 0.00 0.00 -0.35 0.00 -0.12 0.00 -0.66 10 1 0.09 0.33 0.06 0.02 0.29 0.09 0.00 0.00 -0.03 11 1 0.05 0.05 -0.26 0.01 -0.01 -0.20 0.02 0.10 0.06 12 1 -0.09 0.33 0.06 0.02 -0.29 -0.09 0.00 0.00 0.03 13 1 0.05 0.05 0.26 -0.01 0.01 -0.20 0.02 0.10 -0.06 14 1 0.09 0.33 -0.06 -0.02 -0.29 0.08 0.00 0.00 0.03 15 1 -0.09 0.33 -0.06 -0.02 0.29 -0.09 0.00 0.00 -0.03 16 1 -0.05 0.05 0.26 -0.01 -0.01 0.20 0.02 -0.10 0.06 34 35 36 A A A Frequencies -- 3138.1562 3147.8162 3151.7910 Red. masses -- 1.0856 1.0582 1.0615 Frc consts -- 6.2989 6.1781 6.2128 IR Inten -- 33.3110 0.0018 10.7453 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 -0.03 0.02 2 6 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 0.03 0.02 4 6 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 -0.03 -0.02 5 6 -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 0.03 -0.02 7 1 0.02 -0.09 -0.05 -0.06 0.26 0.16 -0.06 0.25 0.15 8 1 -0.12 0.00 0.66 0.00 0.00 0.00 -0.02 0.00 0.12 9 1 0.12 0.00 0.69 0.00 0.00 0.00 -0.02 0.00 -0.12 10 1 0.00 0.00 0.01 0.00 -0.02 0.39 0.01 -0.02 0.39 11 1 -0.02 -0.09 -0.05 -0.06 -0.26 -0.16 -0.06 -0.25 -0.15 12 1 0.00 0.00 0.01 0.00 0.02 -0.39 0.01 0.02 -0.39 13 1 0.02 0.08 -0.05 0.06 0.26 -0.16 -0.06 -0.26 0.15 14 1 0.00 0.00 0.01 0.00 0.02 0.39 0.01 -0.02 -0.39 15 1 0.00 0.00 0.01 0.00 -0.02 -0.39 0.01 0.02 0.38 16 1 -0.02 0.09 -0.05 0.06 -0.26 0.16 -0.06 0.25 -0.15 37 38 39 A A A Frequencies -- 3157.3090 3162.9374 3226.1070 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1979 6.2457 6.8468 IR Inten -- 31.6025 5.2483 0.0006 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 -0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 0.03 -0.04 4 6 0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 -0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 -0.03 -0.04 7 1 -0.07 0.29 0.17 0.07 -0.28 -0.17 0.08 -0.33 -0.19 8 1 0.00 0.00 0.00 0.02 0.00 -0.10 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.02 0.00 -0.10 0.00 0.00 0.00 10 1 0.00 0.02 -0.36 0.01 -0.02 0.36 0.00 -0.02 0.30 11 1 0.07 0.28 0.17 -0.06 -0.28 -0.17 0.08 0.33 0.18 12 1 0.00 0.02 -0.37 -0.01 -0.02 0.36 0.00 0.03 -0.31 13 1 0.07 0.28 -0.17 0.06 0.28 -0.16 -0.08 -0.34 0.19 14 1 0.00 0.02 0.36 -0.01 0.02 0.36 0.00 0.02 0.31 15 1 0.00 0.02 0.37 0.01 0.02 0.36 0.00 -0.03 -0.31 16 1 -0.07 0.29 -0.17 -0.07 0.29 -0.17 -0.08 0.33 -0.19 40 41 42 A A A Frequencies -- 3227.2014 3237.4441 3241.2218 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8456 6.8843 6.8972 IR Inten -- 1.2087 14.6064 48.4551 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 4 6 -0.01 0.03 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 7 1 0.08 -0.33 -0.18 -0.07 0.31 0.17 0.07 -0.30 -0.17 8 1 0.02 0.00 -0.11 0.00 0.00 0.00 0.02 0.00 -0.10 9 1 0.02 0.00 0.10 0.00 0.00 0.00 -0.02 0.00 -0.10 10 1 0.00 -0.03 0.31 0.00 -0.03 0.34 0.00 0.03 -0.34 11 1 0.07 0.33 0.18 0.07 0.31 0.17 -0.07 -0.31 -0.17 12 1 0.00 0.03 -0.31 0.00 -0.03 0.33 0.00 0.03 -0.34 13 1 0.07 0.33 -0.18 0.07 0.31 -0.17 0.07 0.30 -0.17 14 1 0.00 -0.03 -0.31 0.00 -0.03 -0.33 0.00 -0.03 -0.34 15 1 0.00 0.03 0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 16 1 0.07 -0.32 0.18 -0.07 0.31 -0.17 -0.07 0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 406.22944 505.73400 791.17358 X 1.00000 -0.00055 0.00002 Y 0.00055 1.00000 0.00000 Z -0.00002 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21321 0.17126 0.10948 Rotational constants (GHZ): 4.44266 3.56856 2.28109 1 imaginary frequencies ignored. Zero-point vibrational energy 369555.4 (Joules/Mol) 88.32586 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 194.90 376.85 488.44 554.15 577.81 (Kelvin) 581.48 629.12 1075.69 1107.24 1126.98 1196.88 1244.66 1382.25 1413.00 1423.66 1457.80 1468.19 1492.61 1497.40 1553.96 1555.93 1848.45 1851.29 1861.76 1877.77 2082.86 2100.76 2219.28 2239.78 2266.28 2358.37 4510.49 4515.10 4529.00 4534.72 4542.66 4550.76 4641.64 4643.22 4657.95 4663.39 Zero-point correction= 0.140756 (Hartree/Particle) Thermal correction to Energy= 0.147089 Thermal correction to Enthalpy= 0.148034 Thermal correction to Gibbs Free Energy= 0.111348 Sum of electronic and zero-point Energies= -234.402336 Sum of electronic and thermal Energies= -234.396003 Sum of electronic and thermal Enthalpies= -234.395059 Sum of electronic and thermal Free Energies= -234.431745 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.300 24.514 77.212 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.588 Vibrational 90.522 18.553 11.494 Vibration 1 0.613 1.918 2.867 Vibration 2 0.669 1.743 1.649 Vibration 3 0.719 1.597 1.215 Vibration 4 0.754 1.502 1.019 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.461 0.948 Vibration 7 0.798 1.389 0.835 Q Log10(Q) Ln(Q) Total Bot 0.607801D-51 -51.216238 -117.929747 Total V=0 0.336503D+14 13.526989 31.147043 Vib (Bot) 0.144090D-63 -63.841365 -147.000175 Vib (Bot) 1 0.150289D+01 0.176926 0.407388 Vib (Bot) 2 0.740862D+00 -0.130263 -0.299941 Vib (Bot) 3 0.547139D+00 -0.261902 -0.603052 Vib (Bot) 4 0.467734D+00 -0.330001 -0.759856 Vib (Bot) 5 0.443299D+00 -0.353303 -0.813511 Vib (Bot) 6 0.439677D+00 -0.356866 -0.821714 Vib (Bot) 7 0.396208D+00 -0.402076 -0.925815 Vib (V=0) 0.797742D+01 0.901862 2.076615 Vib (V=0) 1 0.208388D+01 0.318872 0.734231 Vib (V=0) 2 0.139380D+01 0.144200 0.332033 Vib (V=0) 3 0.124119D+01 0.093838 0.216070 Vib (V=0) 4 0.118467D+01 0.073598 0.169465 Vib (V=0) 5 0.116822D+01 0.067524 0.155479 Vib (V=0) 6 0.116582D+01 0.066631 0.153425 Vib (V=0) 7 0.113795D+01 0.056123 0.129229 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144321D+06 5.159329 11.879794 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091825 -0.000008579 -0.000003741 2 6 0.000017268 0.000045692 -0.000003351 3 6 -0.000006586 -0.000015879 0.000047910 4 6 -0.000057099 -0.000032866 -0.000077963 5 6 0.000105259 0.000040945 0.000088730 6 6 0.000080484 -0.000017772 -0.000064222 7 1 0.000010415 -0.000001126 -0.000006962 8 1 -0.000004185 -0.000009740 0.000019909 9 1 -0.000054789 -0.000004617 0.000006619 10 1 0.000000324 0.000002052 -0.000000414 11 1 -0.000011600 0.000003907 -0.000000009 12 1 -0.000006021 -0.000014035 -0.000002996 13 1 -0.000008275 0.000020845 -0.000037252 14 1 -0.000002118 -0.000023368 0.000002638 15 1 -0.000003238 0.000021151 0.000004805 16 1 0.000031986 -0.000006609 0.000026301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105259 RMS 0.000036598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038966 RMS 0.000010559 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01497 0.00192 0.00354 0.00501 0.00608 Eigenvalues --- 0.01027 0.01124 0.01223 0.01354 0.01395 Eigenvalues --- 0.01432 0.01547 0.01560 0.01604 0.02099 Eigenvalues --- 0.02297 0.03137 0.04303 0.05522 0.05793 Eigenvalues --- 0.07577 0.07585 0.08225 0.08687 0.08799 Eigenvalues --- 0.09502 0.09554 0.09595 0.26581 0.27174 Eigenvalues --- 0.27245 0.27300 0.27816 0.28278 0.30230 Eigenvalues --- 0.31001 0.34390 0.34849 0.35586 0.36699 Eigenvalues --- 0.38192 0.50514 Eigenvalue 1 is -1.50D-02 should be greater than 0.000000 Eigenvector: R10 R2 R14 R22 R16 1 -0.34012 0.33973 -0.23893 0.23885 -0.23866 R5 R17 R4 R13 R25 1 0.23861 -0.13698 0.13682 -0.13665 0.13635 Angle between quadratic step and forces= 62.77 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00126143 RMS(Int)= 0.00000176 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63289 -0.00003 0.00000 -0.00042 -0.00042 2.63247 R2 4.16907 0.00003 0.00000 0.00278 0.00278 4.17184 R3 2.05412 0.00000 0.00000 -0.00005 -0.00005 2.05407 R4 4.66434 0.00001 0.00000 0.00111 0.00111 4.66545 R5 5.01477 0.00001 0.00000 0.00213 0.00213 5.01690 R6 2.05384 -0.00001 0.00000 -0.00003 -0.00003 2.05381 R7 2.63294 0.00002 0.00000 0.00023 0.00023 2.63316 R8 5.39822 0.00000 0.00000 0.00074 0.00074 5.39895 R9 2.06197 -0.00002 0.00000 -0.00005 -0.00005 2.06192 R10 4.16757 0.00000 0.00000 0.00103 0.00103 4.16860 R11 2.05409 0.00000 0.00000 0.00003 0.00003 2.05412 R12 2.05387 0.00000 0.00000 -0.00001 -0.00001 2.05386 R13 4.66289 0.00000 0.00000 0.00128 0.00128 4.66417 R14 5.01352 0.00001 0.00000 0.00120 0.00120 5.01472 R15 2.63301 0.00001 0.00000 0.00016 0.00016 2.63317 R16 5.01281 0.00001 0.00000 0.00182 0.00182 5.01462 R17 4.66374 0.00000 0.00000 0.00040 0.00040 4.66414 R18 2.05380 0.00000 0.00000 0.00006 0.00006 2.05386 R19 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R20 2.63275 -0.00003 0.00000 -0.00029 -0.00029 2.63246 R21 2.06194 -0.00002 0.00000 -0.00002 -0.00002 2.06192 R22 5.01588 0.00001 0.00000 0.00113 0.00113 5.01701 R23 2.05384 0.00000 0.00000 -0.00003 -0.00002 2.05381 R24 2.05410 0.00000 0.00000 -0.00003 -0.00003 2.05407 R25 4.66291 0.00002 0.00000 0.00255 0.00255 4.66547 A1 1.80663 0.00000 0.00000 -0.00061 -0.00061 1.80602 A2 2.08949 0.00000 0.00000 0.00027 0.00027 2.08976 A3 2.00733 0.00000 0.00000 0.00041 0.00040 2.00774 A4 2.02387 0.00000 0.00000 -0.00147 -0.00147 2.02240 A5 2.07594 -0.00001 0.00000 0.00014 0.00013 2.07607 A6 1.95011 -0.00001 0.00000 -0.00167 -0.00167 1.94844 A7 1.36778 -0.00001 0.00000 -0.00066 -0.00066 1.36712 A8 1.99689 0.00001 0.00000 0.00033 0.00033 1.99722 A9 0.72624 0.00000 0.00000 -0.00026 -0.00026 0.72598 A10 1.12323 0.00000 0.00000 0.00016 0.00016 1.12339 A11 1.74866 0.00000 0.00000 0.00081 0.00081 1.74947 A12 2.13345 0.00001 0.00000 0.00056 0.00056 2.13401 A13 1.33499 0.00000 0.00000 0.00058 0.00058 1.33557 A14 2.04465 0.00000 0.00000 -0.00002 -0.00002 2.04463 A15 1.33482 0.00000 0.00000 0.00017 0.00017 1.33498 A16 2.04486 -0.00001 0.00000 -0.00030 -0.00030 2.04456 A17 1.74256 0.00000 0.00000 0.00000 0.00000 1.74256 A18 1.80682 0.00000 0.00000 -0.00021 -0.00021 1.80661 A19 2.09015 -0.00004 0.00000 -0.00073 -0.00073 2.08942 A20 2.07510 0.00003 0.00000 0.00060 0.00060 2.07570 A21 2.00984 -0.00001 0.00000 -0.00143 -0.00143 2.00841 A22 2.02216 0.00000 0.00000 0.00078 0.00078 2.02294 A23 1.99686 0.00001 0.00000 0.00016 0.00017 1.99703 A24 1.94675 0.00003 0.00000 0.00194 0.00194 1.94868 A25 1.36666 0.00001 0.00000 0.00063 0.00063 1.36729 A26 1.12426 0.00000 0.00000 -0.00017 -0.00016 1.12409 A27 1.75200 -0.00002 0.00000 -0.00156 -0.00156 1.75043 A28 0.72642 0.00000 0.00000 -0.00019 -0.00019 0.72623 A29 1.80653 0.00000 0.00000 0.00006 0.00006 1.80659 A30 2.02419 -0.00001 0.00000 -0.00117 -0.00117 2.02302 A31 2.00701 0.00001 0.00000 0.00128 0.00128 2.00829 A32 2.07617 -0.00002 0.00000 -0.00046 -0.00046 2.07571 A33 2.08915 0.00002 0.00000 0.00026 0.00026 2.08940 A34 0.72641 0.00000 0.00000 -0.00016 -0.00016 0.72625 A35 1.74894 0.00002 0.00000 0.00142 0.00142 1.75036 A36 1.36699 0.00001 0.00000 0.00035 0.00035 1.36734 A37 1.12389 0.00000 0.00000 0.00022 0.00022 1.12411 A38 1.95015 -0.00001 0.00000 -0.00130 -0.00130 1.94885 A39 1.99703 0.00000 0.00000 -0.00002 -0.00002 1.99701 A40 1.33501 0.00000 0.00000 -0.00001 -0.00002 1.33500 A41 1.33540 0.00000 0.00000 0.00016 0.00016 1.33556 A42 1.74328 -0.00001 0.00000 -0.00072 -0.00072 1.74256 A43 2.13380 0.00002 0.00000 0.00022 0.00022 2.13401 A44 2.04485 -0.00001 0.00000 -0.00030 -0.00030 2.04455 A45 2.04477 -0.00001 0.00000 -0.00014 -0.00014 2.04464 A46 1.80617 0.00000 0.00000 -0.00012 -0.00013 1.80604 A47 2.02172 0.00000 0.00000 0.00060 0.00060 2.02232 A48 2.07579 0.00000 0.00000 0.00028 0.00028 2.07607 A49 2.08959 0.00001 0.00000 0.00018 0.00018 2.08978 A50 2.00902 -0.00001 0.00000 -0.00116 -0.00116 2.00786 A51 1.75104 -0.00001 0.00000 -0.00149 -0.00149 1.74955 A52 1.36727 -0.00001 0.00000 -0.00020 -0.00020 1.36707 A53 0.72616 0.00000 0.00000 -0.00019 -0.00019 0.72597 A54 1.99714 0.00000 0.00000 0.00010 0.00010 1.99724 A55 1.12385 0.00000 0.00000 -0.00048 -0.00048 1.12338 A56 1.94761 -0.00001 0.00000 0.00066 0.00066 1.94827 D1 1.11864 0.00000 0.00000 0.00153 0.00153 1.12017 D2 -0.00122 0.00000 0.00000 0.00116 0.00116 -0.00006 D3 -1.64642 0.00000 0.00000 0.00087 0.00087 -1.64555 D4 3.08272 -0.00001 0.00000 0.00019 0.00019 3.08290 D5 1.96285 -0.00001 0.00000 -0.00018 -0.00018 1.96267 D6 0.31766 -0.00001 0.00000 -0.00047 -0.00047 0.31718 D7 0.68359 0.00000 0.00000 0.00220 0.00220 0.68579 D8 -0.43628 0.00000 0.00000 0.00184 0.00184 -0.43444 D9 -2.08147 0.00000 0.00000 0.00154 0.00154 -2.07993 D10 1.49222 0.00000 0.00000 0.00173 0.00173 1.49396 D11 0.37236 0.00000 0.00000 0.00137 0.00137 0.37372 D12 -1.27284 0.00000 0.00000 0.00107 0.00107 -1.27176 D13 -0.59537 0.00001 0.00000 0.00180 0.00180 -0.59357 D14 -1.71524 0.00001 0.00000 0.00143 0.00143 -1.71381 D15 2.92275 0.00001 0.00000 0.00114 0.00114 2.92389 D16 0.00251 0.00000 0.00000 -0.00238 -0.00238 0.00013 D17 -1.12124 0.00000 0.00000 0.00065 0.00065 -1.12058 D18 -3.08451 0.00001 0.00000 0.00052 0.00052 -3.08399 D19 0.59401 0.00001 0.00000 0.00039 0.00039 0.59440 D20 -0.68699 0.00000 0.00000 0.00101 0.00101 -0.68598 D21 -1.49608 0.00000 0.00000 0.00140 0.00140 -1.49468 D22 -0.00128 0.00000 0.00000 0.00122 0.00122 -0.00006 D23 -1.96455 0.00001 0.00000 0.00109 0.00109 -1.96347 D24 1.71396 0.00001 0.00000 0.00096 0.00096 1.71492 D25 0.43296 0.00000 0.00000 0.00158 0.00158 0.43454 D26 -0.37613 0.00000 0.00000 0.00197 0.00197 -0.37416 D27 1.64378 0.00000 0.00000 0.00137 0.00137 1.64515 D28 -0.31949 0.00001 0.00000 0.00124 0.00124 -0.31825 D29 -2.92416 0.00001 0.00000 0.00111 0.00111 -2.92305 D30 2.07803 0.00000 0.00000 0.00173 0.00173 2.07975 D31 1.26894 0.00000 0.00000 0.00211 0.00212 1.27105 D32 2.24416 0.00002 0.00000 -0.00166 -0.00166 2.24250 D33 0.00194 0.00000 0.00000 -0.00184 -0.00184 0.00010 D34 -2.01852 0.00000 0.00000 -0.00184 -0.00184 -2.02036 D35 0.00203 0.00000 0.00000 -0.00193 -0.00193 0.00010 D36 -2.24019 -0.00002 0.00000 -0.00211 -0.00211 -2.24230 D37 2.02254 -0.00001 0.00000 -0.00211 -0.00211 2.02043 D38 -2.01860 0.00001 0.00000 -0.00163 -0.00163 -2.02023 D39 2.02236 -0.00001 0.00000 -0.00181 -0.00181 2.02055 D40 0.00191 0.00000 0.00000 -0.00181 -0.00181 0.00010 D41 0.00263 0.00001 0.00000 -0.00250 -0.00250 0.00013 D42 -0.00128 0.00000 0.00000 0.00122 0.00122 -0.00006 D43 1.11916 -0.00001 0.00000 0.00129 0.00129 1.12046 D44 -1.64728 0.00000 0.00000 0.00200 0.00200 -1.64528 D45 0.37230 0.00000 0.00000 0.00170 0.00169 0.37399 D46 1.49275 -0.00001 0.00000 0.00177 0.00177 1.49451 D47 -1.27369 0.00001 0.00000 0.00247 0.00247 -1.27122 D48 -0.43650 0.00000 0.00000 0.00179 0.00179 -0.43471 D49 0.68394 -0.00001 0.00000 0.00186 0.00186 0.68581 D50 -2.08250 0.00001 0.00000 0.00256 0.00257 -2.07993 D51 -1.71618 0.00001 0.00000 0.00112 0.00112 -1.71506 D52 -0.59573 0.00000 0.00000 0.00119 0.00119 -0.59454 D53 2.92102 0.00001 0.00000 0.00189 0.00189 2.92291 D54 1.96181 0.00002 0.00000 0.00159 0.00159 1.96339 D55 3.08226 0.00001 0.00000 0.00166 0.00166 3.08391 D56 0.31582 0.00002 0.00000 0.00236 0.00236 0.31818 D57 -0.00122 0.00000 0.00000 0.00116 0.00116 -0.00006 D58 -0.37553 0.00000 0.00000 0.00164 0.00164 -0.37389 D59 1.71339 -0.00001 0.00000 0.00029 0.00029 1.71368 D60 -1.96419 0.00001 0.00000 0.00145 0.00145 -1.96274 D61 0.43300 0.00000 0.00000 0.00127 0.00127 0.43427 D62 -1.12148 0.00001 0.00000 0.00117 0.00118 -1.12030 D63 -1.49579 0.00001 0.00000 0.00165 0.00165 -1.49413 D64 0.59313 0.00000 0.00000 0.00030 0.00030 0.59343 D65 -3.08445 0.00002 0.00000 0.00147 0.00147 -3.08298 D66 -0.68726 0.00001 0.00000 0.00129 0.00128 -0.68597 D67 1.64498 -0.00001 0.00000 0.00044 0.00044 1.64542 D68 1.27067 0.00000 0.00000 0.00092 0.00092 1.27159 D69 -2.92359 -0.00001 0.00000 -0.00044 -0.00044 -2.92403 D70 -0.31799 0.00000 0.00000 0.00073 0.00073 -0.31726 D71 2.07920 -0.00001 0.00000 0.00055 0.00055 2.07975 Item Value Threshold Converged? 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MEN ARE MORTAL; BUT IDEAS ARE IMMORTAL. -- WALTER LIPPMANN Job cpu time: 0 days 0 hours 5 minutes 29.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 29 11:51:42 2012.