Entering Link 1 = C:\G09W\l1.exe PID= 4056. 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 07-Dec-2012 ****************************************** %chk=\\ic.ac.uk\homes\sl2810\YEAR 3\Computational Labs\MODULE 3\Diels Alder Part 2\Butadiene Fragment\Frequency Analysis.chk ----------------------------------------- # freq=modredundant am1 geom=connectivity ----------------------------------------- 1/10=4,18=120,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5,98=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=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.38337 1.41439 0.5122 H 0.08948 1.04769 1.50765 H 0.2714 2.49825 0.36976 C 1.25485 0.6991 -0.28668 H 1.84277 1.22327 -1.05716 C 1.25525 -0.6984 -0.28669 H 1.84347 -1.22222 -1.05719 C 0.38422 -1.41421 0.5122 H 0.0901 -1.04769 1.50765 H 0.27285 -2.49813 0.36973 C -1.45622 0.69102 -0.25197 H -2.00075 1.24083 0.53017 H -1.30203 1.24107 -1.19159 C -1.45581 -0.6918 -0.25199 H -1.30124 -1.24174 -1.1916 H -2.00003 -1.24195 0.53013 The following ModRedundant input section has been read: B 1 11 D B 8 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1008 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0989 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3818 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1193 calculate D2E/DX2 analytically ! ! R5 R(1,12) 2.3905 calculate D2E/DX2 analytically ! ! R6 R(1,13) 2.4028 calculate D2E/DX2 analytically ! ! R7 R(2,11) 2.3691 calculate D2E/DX2 analytically ! ! R8 R(3,11) 2.5763 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.1018 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.3975 calculate D2E/DX2 analytically ! ! R11 R(4,11) 2.7113 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.1018 calculate D2E/DX2 analytically ! ! R13 R(6,8) 1.3818 calculate D2E/DX2 analytically ! ! R14 R(6,14) 2.7113 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.1008 calculate D2E/DX2 analytically ! ! R16 R(8,10) 1.0989 calculate D2E/DX2 analytically ! ! R17 R(8,14) 2.1193 calculate D2E/DX2 analytically ! ! R18 R(8,15) 2.4028 calculate D2E/DX2 analytically ! ! R19 R(8,16) 2.3905 calculate D2E/DX2 analytically ! ! R20 R(9,14) 2.3691 calculate D2E/DX2 analytically ! ! R21 R(10,14) 2.5764 calculate D2E/DX2 analytically ! ! R22 R(11,12) 1.1002 calculate D2E/DX2 analytically ! ! R23 R(11,13) 1.0996 calculate D2E/DX2 analytically ! ! R24 R(11,14) 1.3828 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.0996 calculate D2E/DX2 analytically ! ! R26 R(14,16) 1.1002 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.7448 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.2491 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 72.7073 calculate D2E/DX2 analytically ! ! A4 A(2,1,13) 115.4625 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 119.9931 calculate D2E/DX2 analytically ! ! A6 A(3,1,12) 88.3358 calculate D2E/DX2 analytically ! ! A7 A(3,1,13) 84.7072 calculate D2E/DX2 analytically ! ! A8 A(4,1,12) 126.5675 calculate D2E/DX2 analytically ! ! A9 A(4,1,13) 89.7185 calculate D2E/DX2 analytically ! ! A10 A(12,1,13) 45.6159 calculate D2E/DX2 analytically ! ! A11 A(1,4,5) 119.6399 calculate D2E/DX2 analytically ! ! A12 A(1,4,6) 121.1878 calculate D2E/DX2 analytically ! ! A13 A(5,4,6) 118.396 calculate D2E/DX2 analytically ! ! A14 A(5,4,11) 122.9498 calculate D2E/DX2 analytically ! ! A15 A(6,4,11) 89.8459 calculate D2E/DX2 analytically ! ! A16 A(4,6,7) 118.3959 calculate D2E/DX2 analytically ! ! A17 A(4,6,8) 121.1881 calculate D2E/DX2 analytically ! ! A18 A(4,6,14) 89.8439 calculate D2E/DX2 analytically ! ! A19 A(7,6,8) 119.6398 calculate D2E/DX2 analytically ! ! A20 A(7,6,14) 122.9499 calculate D2E/DX2 analytically ! ! A21 A(6,8,9) 121.2495 calculate D2E/DX2 analytically ! ! A22 A(6,8,10) 119.9935 calculate D2E/DX2 analytically ! ! A23 A(6,8,15) 89.7153 calculate D2E/DX2 analytically ! ! A24 A(6,8,16) 126.5643 calculate D2E/DX2 analytically ! ! A25 A(9,8,10) 114.745 calculate D2E/DX2 analytically ! ! A26 A(9,8,15) 115.4619 calculate D2E/DX2 analytically ! ! A27 A(9,8,16) 72.7071 calculate D2E/DX2 analytically ! ! A28 A(10,8,15) 84.7089 calculate D2E/DX2 analytically ! ! A29 A(10,8,16) 88.3369 calculate D2E/DX2 analytically ! ! A30 A(15,8,16) 45.6158 calculate D2E/DX2 analytically ! ! A31 A(1,11,14) 109.9424 calculate D2E/DX2 analytically ! ! A32 A(2,11,3) 43.75 calculate D2E/DX2 analytically ! ! A33 A(2,11,4) 49.9599 calculate D2E/DX2 analytically ! ! A34 A(2,11,12) 73.7205 calculate D2E/DX2 analytically ! ! A35 A(2,11,13) 117.8957 calculate D2E/DX2 analytically ! ! A36 A(2,11,14) 98.6481 calculate D2E/DX2 analytically ! ! A37 A(3,11,4) 47.9695 calculate D2E/DX2 analytically ! ! A38 A(3,11,12) 79.035 calculate D2E/DX2 analytically ! ! A39 A(3,11,13) 76.1898 calculate D2E/DX2 analytically ! ! A40 A(3,11,14) 134.5305 calculate D2E/DX2 analytically ! ! A41 A(4,11,12) 120.1646 calculate D2E/DX2 analytically ! ! A42 A(4,11,13) 81.2204 calculate D2E/DX2 analytically ! ! A43 A(4,11,14) 90.1538 calculate D2E/DX2 analytically ! ! A44 A(12,11,13) 115.2688 calculate D2E/DX2 analytically ! ! A45 A(12,11,14) 119.9911 calculate D2E/DX2 analytically ! ! A46 A(13,11,14) 120.0102 calculate D2E/DX2 analytically ! ! A47 A(6,14,9) 49.9598 calculate D2E/DX2 analytically ! ! A48 A(6,14,10) 47.969 calculate D2E/DX2 analytically ! ! A49 A(6,14,11) 90.1564 calculate D2E/DX2 analytically ! ! A50 A(6,14,15) 81.2164 calculate D2E/DX2 analytically ! ! A51 A(6,14,16) 120.1638 calculate D2E/DX2 analytically ! ! A52 A(8,14,11) 109.9451 calculate D2E/DX2 analytically ! ! A53 A(9,14,10) 43.749 calculate D2E/DX2 analytically ! ! A54 A(9,14,11) 98.6503 calculate D2E/DX2 analytically ! ! A55 A(9,14,15) 117.8917 calculate D2E/DX2 analytically ! ! A56 A(9,14,16) 73.7202 calculate D2E/DX2 analytically ! ! A57 A(10,14,11) 134.5324 calculate D2E/DX2 analytically ! ! A58 A(10,14,15) 76.1872 calculate D2E/DX2 analytically ! ! A59 A(10,14,16) 79.0339 calculate D2E/DX2 analytically ! ! A60 A(11,14,15) 120.0109 calculate D2E/DX2 analytically ! ! A61 A(11,14,16) 119.9912 calculate D2E/DX2 analytically ! ! A62 A(15,14,16) 115.269 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -155.6072 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 34.6463 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.6767 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -169.0698 calculate D2E/DX2 analytically ! ! D5 D(12,1,4,5) 113.4074 calculate D2E/DX2 analytically ! ! D6 D(12,1,4,6) -56.3391 calculate D2E/DX2 analytically ! ! D7 D(13,1,4,5) 84.3991 calculate D2E/DX2 analytically ! ! D8 D(13,1,4,6) -85.3473 calculate D2E/DX2 analytically ! ! D9 D(1,4,6,7) 169.8694 calculate D2E/DX2 analytically ! ! D10 D(1,4,6,8) -0.0014 calculate D2E/DX2 analytically ! ! D11 D(1,4,6,14) 41.7846 calculate D2E/DX2 analytically ! ! D12 D(5,4,6,7) -0.0011 calculate D2E/DX2 analytically ! ! D13 D(5,4,6,8) -169.8719 calculate D2E/DX2 analytically ! ! D14 D(5,4,6,14) -128.0859 calculate D2E/DX2 analytically ! ! D15 D(11,4,6,7) 128.0849 calculate D2E/DX2 analytically ! ! D16 D(11,4,6,8) -41.7859 calculate D2E/DX2 analytically ! ! D17 D(11,4,6,14) 0.0001 calculate D2E/DX2 analytically ! ! D18 D(5,4,11,2) -134.4044 calculate D2E/DX2 analytically ! ! D19 D(5,4,11,3) -75.2579 calculate D2E/DX2 analytically ! ! D20 D(5,4,11,12) -110.1686 calculate D2E/DX2 analytically ! ! D21 D(5,4,11,13) 4.0247 calculate D2E/DX2 analytically ! ! D22 D(5,4,11,14) 124.4006 calculate D2E/DX2 analytically ! ! D23 D(6,4,11,2) 101.1947 calculate D2E/DX2 analytically ! ! D24 D(6,4,11,3) 160.3412 calculate D2E/DX2 analytically ! ! D25 D(6,4,11,12) 125.4305 calculate D2E/DX2 analytically ! ! D26 D(6,4,11,13) -120.3762 calculate D2E/DX2 analytically ! ! D27 D(6,4,11,14) -0.0002 calculate D2E/DX2 analytically ! ! D28 D(4,6,8,9) -34.6443 calculate D2E/DX2 analytically ! ! D29 D(4,6,8,10) 169.069 calculate D2E/DX2 analytically ! ! D30 D(4,6,8,15) 85.3466 calculate D2E/DX2 analytically ! ! D31 D(4,6,8,16) 56.3392 calculate D2E/DX2 analytically ! ! D32 D(7,6,8,9) 155.609 calculate D2E/DX2 analytically ! ! D33 D(7,6,8,10) -0.6778 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,15) -84.4002 calculate D2E/DX2 analytically ! ! D35 D(7,6,8,16) -113.4075 calculate D2E/DX2 analytically ! ! D36 D(4,6,14,9) -101.1958 calculate D2E/DX2 analytically ! ! D37 D(4,6,14,10) -160.3411 calculate D2E/DX2 analytically ! ! D38 D(4,6,14,11) -0.0002 calculate D2E/DX2 analytically ! ! D39 D(4,6,14,15) 120.3762 calculate D2E/DX2 analytically ! ! D40 D(4,6,14,16) -125.4326 calculate D2E/DX2 analytically ! ! D41 D(7,6,14,9) 134.4049 calculate D2E/DX2 analytically ! ! D42 D(7,6,14,10) 75.2596 calculate D2E/DX2 analytically ! ! D43 D(7,6,14,11) -124.3995 calculate D2E/DX2 analytically ! ! D44 D(7,6,14,15) -4.023 calculate D2E/DX2 analytically ! ! D45 D(7,6,14,16) 110.1681 calculate D2E/DX2 analytically ! ! D46 D(1,11,14,6) -23.2889 calculate D2E/DX2 analytically ! ! D47 D(1,11,14,8) 0.0007 calculate D2E/DX2 analytically ! ! D48 D(1,11,14,9) 26.1458 calculate D2E/DX2 analytically ! ! D49 D(1,11,14,10) -2.7681 calculate D2E/DX2 analytically ! ! D50 D(1,11,14,15) -103.2237 calculate D2E/DX2 analytically ! ! D51 D(1,11,14,16) 102.2836 calculate D2E/DX2 analytically ! ! D52 D(2,11,14,6) -49.4345 calculate D2E/DX2 analytically ! ! D53 D(2,11,14,8) -26.1449 calculate D2E/DX2 analytically ! ! D54 D(2,11,14,9) 0.0002 calculate D2E/DX2 analytically ! ! D55 D(2,11,14,10) -28.9136 calculate D2E/DX2 analytically ! ! D56 D(2,11,14,15) -129.3693 calculate D2E/DX2 analytically ! ! D57 D(2,11,14,16) 76.138 calculate D2E/DX2 analytically ! ! D58 D(3,11,14,6) -20.5196 calculate D2E/DX2 analytically ! ! D59 D(3,11,14,8) 2.77 calculate D2E/DX2 analytically ! ! D60 D(3,11,14,9) 28.9151 calculate D2E/DX2 analytically ! ! D61 D(3,11,14,10) 0.0012 calculate D2E/DX2 analytically ! ! D62 D(3,11,14,15) -100.4544 calculate D2E/DX2 analytically ! ! D63 D(3,11,14,16) 105.0529 calculate D2E/DX2 analytically ! ! D64 D(4,11,14,6) 0.0001 calculate D2E/DX2 analytically ! ! D65 D(4,11,14,8) 23.2897 calculate D2E/DX2 analytically ! ! D66 D(4,11,14,9) 49.4348 calculate D2E/DX2 analytically ! ! D67 D(4,11,14,10) 20.521 calculate D2E/DX2 analytically ! ! D68 D(4,11,14,15) -79.9347 calculate D2E/DX2 analytically ! ! D69 D(4,11,14,16) 125.5726 calculate D2E/DX2 analytically ! ! D70 D(12,11,14,6) -125.5714 calculate D2E/DX2 analytically ! ! D71 D(12,11,14,8) -102.2818 calculate D2E/DX2 analytically ! ! D72 D(12,11,14,9) -76.1367 calculate D2E/DX2 analytically ! ! D73 D(12,11,14,10) -105.0506 calculate D2E/DX2 analytically ! ! D74 D(12,11,14,15) 154.4938 calculate D2E/DX2 analytically ! ! D75 D(12,11,14,16) 0.0011 calculate D2E/DX2 analytically ! ! D76 D(13,11,14,6) 79.938 calculate D2E/DX2 analytically ! ! D77 D(13,11,14,8) 103.2277 calculate D2E/DX2 analytically ! ! D78 D(13,11,14,9) 129.3728 calculate D2E/DX2 analytically ! ! D79 D(13,11,14,10) 100.4589 calculate D2E/DX2 analytically ! ! D80 D(13,11,14,15) 0.0032 calculate D2E/DX2 analytically ! ! D81 D(13,11,14,16) -154.4895 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 0.383372 1.414390 0.512203 2 1 0 0.089476 1.047688 1.507653 3 1 0 0.271395 2.498248 0.369757 4 6 0 1.254849 0.699101 -0.286675 5 1 0 1.842774 1.223274 -1.057162 6 6 0 1.255253 -0.698401 -0.286686 7 1 0 1.843467 -1.222220 -1.057194 8 6 0 0.384215 -1.414210 0.512197 9 1 0 0.090100 -1.047689 1.507647 10 1 0 0.272852 -2.498127 0.369730 11 6 0 -1.456217 0.691023 -0.251972 12 1 0 -2.000749 1.240828 0.530167 13 1 0 -1.302027 1.241070 -1.191589 14 6 0 -1.455808 -0.691800 -0.251989 15 1 0 -1.301241 -1.241742 -1.191603 16 1 0 -2.000028 -1.241946 0.530125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100802 0.000000 3 H 1.098898 1.852573 0.000000 4 C 1.381780 2.167768 2.152908 0.000000 5 H 2.151578 3.111778 2.476063 1.101845 0.000000 6 C 2.421216 2.761796 3.408439 1.397502 2.152127 7 H 3.398028 3.848039 4.283629 2.152126 2.445494 8 C 2.828600 2.671843 3.916675 2.421215 3.398029 9 H 2.671844 2.095377 3.728449 2.761794 3.848036 10 H 3.916670 3.728445 4.996375 3.408438 4.283632 11 C 2.119271 2.369105 2.576287 2.711300 3.437290 12 H 2.390498 2.315561 2.601821 3.399944 4.158436 13 H 2.402814 3.042957 2.548324 2.765902 3.147723 14 C 2.898725 2.917201 3.680517 3.046879 3.898263 15 H 3.577138 3.802837 4.347247 3.334571 3.997400 16 H 3.568899 3.250233 4.378828 3.876732 4.833624 6 7 8 9 10 6 C 0.000000 7 H 1.101846 0.000000 8 C 1.381776 2.151573 0.000000 9 H 2.167767 3.111779 1.100801 0.000000 10 H 2.152907 2.476062 1.098897 1.852572 0.000000 11 C 3.046929 3.898307 2.898819 2.917272 3.680607 12 H 3.876778 4.833665 3.568978 3.250296 4.378902 13 H 3.334678 3.997498 3.577263 3.802934 4.347362 14 C 2.711291 3.437283 2.119326 2.369136 2.576357 15 H 2.765819 3.147640 2.402799 3.042932 2.548339 16 H 3.399923 4.158416 2.390525 2.315582 2.601865 11 12 13 14 15 11 C 0.000000 12 H 1.100246 0.000000 13 H 1.099639 1.858132 0.000000 14 C 1.382823 2.154943 2.154642 0.000000 15 H 2.154647 3.101122 2.482812 1.099637 0.000000 16 H 2.154942 2.482774 3.101108 1.100245 1.858131 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383373 1.414390 0.512203 2 1 0 0.089477 1.047688 1.507653 3 1 0 0.271397 2.498248 0.369757 4 6 0 1.254850 0.699100 -0.286675 5 1 0 1.842775 1.223272 -1.057162 6 6 0 1.255252 -0.698402 -0.286686 7 1 0 1.843466 -1.222222 -1.057194 8 6 0 0.384214 -1.414210 0.512197 9 1 0 0.090099 -1.047689 1.507647 10 1 0 0.272850 -2.498127 0.369730 11 6 0 -1.456216 0.691024 -0.251972 12 1 0 -2.000748 1.240830 0.530167 13 1 0 -1.302026 1.241071 -1.191589 14 6 0 -1.455809 -0.691799 -0.251989 15 1 0 -1.301242 -1.241741 -1.191603 16 1 0 -2.000029 -1.241944 0.530125 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763452 3.8583280 2.4540725 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1986850385 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111654772200 A.U. after 14 cycles Convg = 0.5197D-08 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.80D-09 Max=2.92D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36476 -1.17083 -1.10556 -0.89138 -0.80926 Alpha occ. eigenvalues -- -0.68407 -0.61838 -0.58398 -0.53127 -0.51041 Alpha occ. eigenvalues -- -0.49732 -0.46896 -0.45567 -0.43857 -0.42474 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03378 0.10687 0.15321 0.15510 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16856 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20548 0.20737 Alpha virt. eigenvalues -- 0.21909 0.22258 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169107 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.890067 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.897630 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165119 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878545 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165108 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878546 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169116 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890066 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897628 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212123 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895397 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.892011 0.000000 0.000000 0.000000 14 C 0.000000 4.212129 0.000000 0.000000 15 H 0.000000 0.000000 0.892011 0.000000 16 H 0.000000 0.000000 0.000000 0.895396 Mulliken atomic charges: 1 1 C -0.169107 2 H 0.109933 3 H 0.102370 4 C -0.165119 5 H 0.121455 6 C -0.165108 7 H 0.121454 8 C -0.169116 9 H 0.109934 10 H 0.102372 11 C -0.212123 12 H 0.104603 13 H 0.107989 14 C -0.212129 15 H 0.107989 16 H 0.104604 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043196 4 C -0.043665 6 C -0.043654 8 C 0.043190 11 C 0.000469 14 C 0.000464 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.032773 2 H 0.044912 3 H 0.067309 4 C -0.168962 5 H 0.101518 6 C -0.168931 7 H 0.101515 8 C -0.032800 9 H 0.044917 10 H 0.067309 11 C -0.129026 12 H 0.064572 13 H 0.052427 14 C -0.129022 15 H 0.052425 16 H 0.064572 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.079448 2 H 0.000000 3 H 0.000000 4 C -0.067444 5 H 0.000000 6 C -0.067416 7 H 0.000000 8 C 0.079426 9 H 0.000000 10 H 0.000000 11 C -0.012027 12 H 0.000000 13 H 0.000000 14 C -0.012026 15 H 0.000000 16 H 0.000000 Sum of APT charges= -0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5460 Y= -0.0002 Z= 0.1269 Tot= 0.5605 N-N= 1.421986850385D+02 E-N=-2.403649347029D+02 KE=-2.140092950723D+01 Exact polarizability: 66.757 -0.003 74.363 -8.389 -0.003 41.034 Approx polarizability: 55.338 -0.003 63.268 -7.298 -0.002 28.367 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 --- -956.0808 -5.5823 -2.1447 -0.8758 -0.0032 0.0310 Low frequencies --- 0.0716 147.0674 246.7503 ****** 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 -- -956.0808 147.0672 246.7503 Red. masses -- 6.2273 1.9526 4.8585 Frc consts -- 3.3538 0.0249 0.1743 IR Inten -- 5.6102 0.2697 0.3386 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.09 0.08 -0.05 -0.04 0.06 0.25 0.16 0.09 2 1 -0.27 -0.08 -0.16 -0.11 -0.12 0.02 0.07 0.14 0.02 3 1 0.08 0.05 0.05 -0.04 -0.03 0.14 0.25 0.15 0.06 4 6 -0.03 0.09 0.04 0.00 0.02 0.05 0.12 0.08 0.05 5 1 -0.12 -0.05 -0.13 0.02 0.08 0.11 0.22 0.03 0.09 6 6 -0.03 -0.09 0.04 0.00 0.02 -0.05 -0.12 0.08 -0.05 7 1 -0.12 0.05 -0.13 -0.02 0.08 -0.11 -0.22 0.03 -0.09 8 6 0.31 -0.09 0.08 0.05 -0.04 -0.06 -0.25 0.16 -0.09 9 1 -0.27 0.08 -0.16 0.11 -0.12 -0.02 -0.07 0.14 -0.02 10 1 0.08 -0.05 0.05 0.04 -0.03 -0.14 -0.25 0.15 -0.06 11 6 -0.29 -0.13 -0.12 0.06 0.02 -0.17 0.03 -0.23 -0.03 12 1 0.21 0.06 0.09 0.02 0.26 -0.37 0.14 -0.15 -0.03 13 1 0.22 0.06 0.09 0.21 -0.23 -0.29 0.19 -0.27 -0.02 14 6 -0.29 0.13 -0.12 -0.06 0.02 0.17 -0.03 -0.23 0.03 15 1 0.22 -0.06 0.09 -0.21 -0.23 0.29 -0.19 -0.27 0.02 16 1 0.21 -0.06 0.09 -0.02 0.26 0.37 -0.14 -0.15 0.03 4 5 6 A A A Frequencies -- 272.2078 389.3921 422.0189 Red. masses -- 2.8223 2.8255 2.0646 Frc consts -- 0.1232 0.2524 0.2166 IR Inten -- 0.4655 0.0429 2.5045 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.16 0.01 0.24 -0.05 -0.04 0.00 -0.05 2 1 -0.12 0.12 -0.14 -0.01 0.47 0.02 -0.28 0.02 -0.12 3 1 -0.05 0.01 -0.29 0.08 0.21 -0.33 0.09 0.01 -0.07 4 6 0.17 0.00 0.08 -0.10 0.00 0.06 0.11 -0.03 0.12 5 1 0.38 -0.02 0.23 -0.11 -0.12 -0.04 0.39 0.00 0.35 6 6 0.17 0.00 0.08 -0.10 0.00 0.06 -0.11 -0.03 -0.12 7 1 0.38 0.02 0.23 -0.11 0.12 -0.04 -0.39 0.00 -0.35 8 6 -0.03 -0.03 -0.16 0.01 -0.24 -0.05 0.04 0.00 0.05 9 1 -0.12 -0.12 -0.14 -0.01 -0.47 0.02 0.28 0.02 0.12 10 1 -0.05 -0.01 -0.29 0.08 -0.21 -0.33 -0.09 0.01 0.07 11 6 -0.13 0.00 0.07 0.09 0.00 0.02 -0.12 0.02 -0.02 12 1 -0.03 -0.01 0.14 0.07 -0.01 0.01 -0.17 -0.04 -0.02 13 1 -0.25 0.00 0.06 0.05 -0.01 0.00 -0.20 0.05 -0.02 14 6 -0.13 0.00 0.07 0.09 0.00 0.02 0.12 0.02 0.02 15 1 -0.25 0.00 0.06 0.05 0.01 0.00 0.20 0.05 0.02 16 1 -0.03 0.01 0.14 0.07 0.01 0.01 0.17 -0.04 0.02 7 8 9 A A A Frequencies -- 505.8448 629.6327 685.3383 Red. masses -- 3.5567 2.0824 1.0990 Frc consts -- 0.5362 0.4864 0.3041 IR Inten -- 0.8482 0.5534 1.2966 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 -0.08 -0.02 0.07 0.07 0.00 0.00 0.01 2 1 -0.02 0.18 0.02 -0.08 0.48 0.19 0.01 -0.03 0.01 3 1 -0.15 -0.01 -0.24 0.13 0.05 -0.31 0.00 0.00 0.05 4 6 0.07 0.02 0.09 -0.11 -0.11 0.12 -0.01 0.00 0.02 5 1 0.25 0.07 0.25 -0.24 -0.03 0.06 -0.03 0.00 0.00 6 6 -0.07 0.02 -0.09 0.11 -0.11 -0.12 -0.01 0.00 0.02 7 1 -0.25 0.07 -0.25 0.24 -0.03 -0.06 -0.03 0.00 0.00 8 6 0.13 0.00 0.08 0.02 0.07 -0.07 0.00 0.00 0.01 9 1 0.02 0.18 -0.02 0.08 0.48 -0.19 0.01 0.03 0.01 10 1 0.15 -0.01 0.24 -0.13 0.05 0.31 0.00 0.00 0.05 11 6 0.26 -0.04 0.11 -0.01 0.00 -0.01 0.02 0.00 -0.05 12 1 0.24 -0.03 0.11 -0.03 0.01 -0.03 0.38 -0.11 0.29 13 1 0.24 -0.02 0.10 0.03 -0.01 0.00 -0.48 0.11 -0.06 14 6 -0.26 -0.04 -0.11 0.01 0.00 0.01 0.02 0.00 -0.05 15 1 -0.24 -0.02 -0.10 -0.03 -0.01 0.00 -0.48 -0.11 -0.06 16 1 -0.24 -0.03 -0.11 0.03 0.01 0.03 0.38 0.11 0.29 10 11 12 A A A Frequencies -- 729.4836 816.7855 876.3273 Red. masses -- 1.1438 1.2524 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2736 0.3655 0.3637 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.02 -0.02 0.04 -0.03 0.00 0.00 0.00 2 1 -0.25 -0.14 -0.15 -0.36 -0.12 -0.18 -0.04 0.01 -0.01 3 1 0.35 0.11 0.30 0.44 0.13 0.30 -0.01 0.00 -0.02 4 6 -0.05 0.00 -0.04 -0.07 -0.02 -0.02 0.01 0.00 0.00 5 1 0.31 0.03 0.26 0.04 -0.01 0.07 -0.03 0.00 -0.03 6 6 -0.05 0.00 -0.04 0.07 -0.02 0.02 0.01 0.00 0.00 7 1 0.31 -0.03 0.26 -0.04 -0.01 -0.07 -0.03 0.00 -0.03 8 6 0.00 -0.03 -0.02 0.02 0.04 0.03 0.00 0.00 0.00 9 1 -0.25 0.14 -0.15 0.36 -0.12 0.18 -0.04 -0.01 -0.01 10 1 0.35 -0.11 0.30 -0.44 0.13 -0.30 -0.01 0.00 -0.02 11 6 0.02 0.00 0.02 0.04 -0.01 0.02 0.01 0.00 -0.02 12 1 0.00 -0.02 0.02 0.04 -0.03 0.04 -0.23 -0.42 0.13 13 1 -0.01 0.01 0.02 0.04 0.02 0.04 0.09 0.42 0.26 14 6 0.02 0.00 0.02 -0.04 -0.01 -0.02 0.01 0.00 -0.02 15 1 -0.01 -0.01 0.02 -0.04 0.02 -0.04 0.09 -0.42 0.26 16 1 0.00 0.02 0.02 -0.04 -0.03 -0.04 -0.23 0.42 0.13 13 14 15 A A A Frequencies -- 916.1828 923.2378 938.4047 Red. masses -- 1.2157 1.1514 1.0718 Frc consts -- 0.6013 0.5782 0.5561 IR Inten -- 2.3592 29.1303 0.9507 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.04 -0.02 -0.01 -0.03 0.00 0.00 0.01 2 1 0.34 0.20 0.20 -0.25 -0.01 -0.09 0.06 0.00 0.02 3 1 0.32 0.05 0.02 0.37 0.05 0.13 0.01 0.01 0.03 4 6 0.01 -0.03 -0.02 0.05 -0.01 0.05 -0.01 0.00 0.01 5 1 0.08 0.02 0.07 -0.38 -0.05 -0.32 -0.01 0.02 0.03 6 6 0.01 0.03 -0.02 0.05 0.01 0.05 0.01 0.00 -0.01 7 1 0.08 -0.02 0.07 -0.38 0.05 -0.32 0.01 0.02 -0.03 8 6 0.03 -0.01 0.04 -0.02 0.01 -0.03 0.00 0.00 -0.01 9 1 0.34 -0.20 0.20 -0.25 0.01 -0.09 -0.06 0.00 -0.02 10 1 0.32 -0.05 0.02 0.37 -0.05 0.13 -0.01 0.01 -0.03 11 6 -0.05 0.04 -0.03 0.00 0.01 0.01 0.02 0.00 -0.05 12 1 -0.29 -0.05 -0.13 -0.08 0.01 -0.05 0.42 0.03 0.22 13 1 -0.27 0.00 -0.09 -0.09 -0.04 -0.03 -0.49 -0.04 -0.14 14 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.02 0.00 0.05 15 1 -0.27 0.00 -0.09 -0.09 0.04 -0.03 0.49 -0.04 0.14 16 1 -0.29 0.05 -0.13 -0.08 -0.01 -0.05 -0.42 0.03 -0.22 16 17 18 A A A Frequencies -- 984.3470 992.5672 1046.5013 Red. masses -- 1.4583 1.2843 1.0832 Frc consts -- 0.8325 0.7455 0.6989 IR Inten -- 4.6436 2.4809 1.3735 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.02 -0.01 0.09 -0.04 -0.03 0.00 -0.01 2 1 0.17 0.02 0.07 0.29 -0.29 -0.06 0.36 0.10 0.15 3 1 -0.15 -0.02 -0.06 -0.26 0.11 0.42 0.27 0.06 0.16 4 6 -0.11 -0.02 -0.08 0.03 0.03 0.02 0.01 0.00 0.00 5 1 0.49 0.05 0.42 -0.02 -0.13 -0.12 0.04 -0.02 0.01 6 6 0.11 -0.02 0.08 0.03 -0.03 0.02 -0.01 0.00 0.00 7 1 -0.49 0.05 -0.42 -0.02 0.13 -0.12 -0.04 -0.02 -0.01 8 6 -0.02 0.01 -0.02 -0.01 -0.09 -0.04 0.03 0.00 0.01 9 1 -0.17 0.02 -0.07 0.29 0.29 -0.06 -0.36 0.10 -0.15 10 1 0.15 -0.02 0.06 -0.26 -0.11 0.42 -0.27 0.06 -0.16 11 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.03 12 1 0.01 0.02 0.00 -0.12 -0.03 -0.06 -0.32 -0.07 -0.17 13 1 0.04 0.00 0.00 -0.07 -0.01 -0.03 -0.26 -0.12 -0.10 14 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.03 15 1 -0.04 0.00 0.00 -0.07 0.01 -0.03 0.26 -0.12 0.10 16 1 -0.01 0.02 0.00 -0.12 0.03 -0.06 0.32 -0.06 0.17 19 20 21 A A A Frequencies -- 1088.5431 1100.6164 1101.1238 Red. masses -- 1.5748 1.2070 1.3601 Frc consts -- 1.0994 0.8615 0.9716 IR Inten -- 0.1022 35.2101 0.0546 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.09 0.05 -0.06 -0.02 -0.04 0.05 0.06 0.02 2 1 -0.37 0.22 0.02 0.33 0.05 0.10 -0.25 -0.19 -0.15 3 1 0.21 -0.11 -0.36 0.26 0.04 0.12 -0.39 0.00 0.01 4 6 0.01 0.06 -0.08 0.00 -0.01 0.02 -0.02 -0.04 0.02 5 1 0.01 0.21 0.02 -0.01 -0.05 -0.01 0.00 -0.14 -0.04 6 6 -0.01 0.06 0.08 0.00 0.01 0.02 0.02 -0.04 -0.02 7 1 -0.01 0.21 -0.02 -0.01 0.04 -0.01 0.00 -0.14 0.04 8 6 -0.04 -0.09 -0.05 -0.06 0.02 -0.04 -0.05 0.06 -0.02 9 1 0.37 0.22 -0.02 0.34 -0.05 0.11 0.24 -0.18 0.14 10 1 -0.21 -0.11 0.36 0.27 -0.04 0.12 0.38 0.00 -0.02 11 6 0.04 0.01 0.01 -0.04 0.00 -0.02 0.08 0.01 0.02 12 1 -0.12 -0.04 -0.06 0.31 0.09 0.15 -0.28 -0.10 -0.13 13 1 -0.20 -0.01 -0.04 0.35 0.11 0.11 -0.31 -0.04 -0.08 14 6 -0.04 0.01 -0.01 -0.04 0.00 -0.02 -0.08 0.01 -0.02 15 1 0.20 -0.01 0.04 0.36 -0.11 0.11 0.30 -0.04 0.07 16 1 0.12 -0.04 0.06 0.31 -0.09 0.16 0.27 -0.10 0.13 22 23 24 A A A Frequencies -- 1170.6439 1208.3092 1268.0584 Red. masses -- 1.4780 1.1967 1.1692 Frc consts -- 1.1933 1.0294 1.1077 IR Inten -- 0.0805 0.2398 0.4081 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.02 0.05 0.01 0.05 0.00 -0.06 2 1 -0.07 -0.03 -0.03 -0.01 0.10 0.03 0.12 -0.18 -0.10 3 1 -0.01 0.00 -0.02 -0.04 0.06 0.11 0.00 -0.01 -0.05 4 6 0.00 0.00 0.00 0.05 0.05 -0.03 -0.01 -0.04 0.02 5 1 -0.01 0.00 0.00 -0.22 0.62 0.16 -0.26 0.56 0.22 6 6 0.00 0.00 0.00 0.05 -0.05 -0.03 0.01 -0.04 -0.02 7 1 0.01 0.00 0.00 -0.22 -0.62 0.16 0.26 0.56 -0.22 8 6 -0.01 0.00 0.00 -0.02 -0.05 0.01 -0.05 0.00 0.06 9 1 0.07 -0.03 0.03 -0.01 -0.10 0.03 -0.12 -0.18 0.10 10 1 0.01 0.00 0.02 -0.04 -0.06 0.11 0.00 -0.01 0.05 11 6 -0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 12 1 0.13 0.47 -0.10 0.04 0.01 0.02 -0.05 -0.02 -0.02 13 1 -0.03 -0.45 -0.15 0.03 0.01 0.01 -0.01 0.00 0.00 14 6 0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 15 1 0.03 -0.45 0.15 0.03 -0.01 0.01 0.01 0.00 0.00 16 1 -0.13 0.47 0.10 0.04 -0.01 0.02 0.05 -0.02 0.02 25 26 27 A A A Frequencies -- 1353.7598 1370.8585 1393.0965 Red. masses -- 1.1966 1.2478 1.1026 Frc consts -- 1.2920 1.3816 1.2607 IR Inten -- 0.0223 0.4077 0.7240 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.04 -0.04 0.00 0.04 0.02 -0.02 -0.03 2 1 -0.16 0.19 0.06 -0.15 0.36 0.14 -0.13 0.40 0.10 3 1 -0.10 0.03 0.11 -0.08 0.04 0.22 -0.22 0.03 0.40 4 6 0.04 0.02 -0.04 0.05 0.05 -0.05 0.03 -0.03 -0.03 5 1 0.09 -0.13 -0.10 0.14 -0.18 -0.13 -0.03 0.13 0.03 6 6 0.04 -0.02 -0.04 0.05 -0.05 -0.05 -0.03 -0.03 0.03 7 1 0.09 0.13 -0.10 0.14 0.18 -0.13 0.03 0.13 -0.03 8 6 -0.02 -0.02 0.04 -0.04 0.00 0.04 -0.02 -0.02 0.03 9 1 -0.16 -0.19 0.06 -0.15 -0.36 0.14 0.13 0.40 -0.10 10 1 -0.10 -0.03 0.11 -0.08 -0.04 0.22 0.22 0.03 -0.40 11 6 -0.01 0.06 0.00 -0.01 -0.02 -0.01 0.00 -0.03 0.00 12 1 0.08 0.39 -0.16 0.02 -0.26 0.17 0.02 0.16 -0.11 13 1 -0.07 0.38 0.17 0.11 -0.26 -0.12 -0.07 0.16 0.09 14 6 -0.01 -0.06 0.00 -0.01 0.02 -0.01 0.00 -0.03 0.00 15 1 -0.07 -0.38 0.17 0.11 0.26 -0.12 0.07 0.16 -0.09 16 1 0.08 -0.39 -0.16 0.02 0.26 0.17 -0.02 0.16 0.11 28 29 30 A A A Frequencies -- 1395.6447 1484.1541 1540.7979 Red. masses -- 1.1157 1.8401 3.7983 Frc consts -- 1.2804 2.3881 5.3129 IR Inten -- 0.3000 0.9746 3.6769 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.08 -0.08 -0.11 0.06 0.04 0.01 2 1 -0.08 0.17 0.04 -0.03 0.42 0.07 -0.19 -0.03 -0.08 3 1 -0.10 0.01 0.17 -0.20 -0.03 0.43 -0.21 0.00 0.09 4 6 0.01 -0.01 -0.02 -0.06 -0.07 0.05 0.01 -0.20 -0.01 5 1 -0.02 0.06 0.02 -0.09 0.07 0.13 -0.12 0.05 0.05 6 6 -0.01 -0.01 0.02 -0.06 0.07 0.05 0.01 0.20 -0.01 7 1 0.02 0.06 -0.02 -0.09 -0.07 0.13 -0.12 -0.05 0.05 8 6 -0.01 -0.01 0.01 0.08 0.08 -0.11 0.06 -0.04 0.01 9 1 0.08 0.17 -0.04 -0.03 -0.42 0.07 -0.19 0.03 -0.08 10 1 0.10 0.01 -0.17 -0.20 0.03 0.43 -0.21 0.00 0.09 11 6 -0.01 0.06 0.00 0.02 -0.05 0.01 -0.06 0.28 -0.02 12 1 -0.03 -0.36 0.27 -0.05 0.04 -0.10 0.08 -0.11 0.33 13 1 0.16 -0.37 -0.22 -0.08 0.04 0.04 0.28 -0.12 -0.18 14 6 0.01 0.06 0.00 0.02 0.05 0.01 -0.06 -0.28 -0.02 15 1 -0.16 -0.37 0.22 -0.08 -0.04 0.04 0.28 0.12 -0.18 16 1 0.03 -0.36 -0.27 -0.05 -0.04 -0.10 0.08 0.11 0.33 31 32 33 A A A Frequencies -- 1690.0116 1720.6439 3144.5167 Red. masses -- 6.6555 8.8680 1.0978 Frc consts -- 11.1998 15.4688 6.3956 IR Inten -- 3.8913 0.0626 0.0027 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.19 -0.20 0.09 -0.15 -0.12 0.00 0.01 -0.01 2 1 0.06 0.21 -0.09 0.12 0.18 0.01 -0.05 -0.06 0.17 3 1 -0.04 -0.16 0.16 0.08 -0.10 -0.03 0.01 -0.09 0.01 4 6 -0.23 0.21 0.22 -0.13 0.43 0.12 0.00 0.00 0.00 5 1 0.05 -0.36 0.01 0.07 0.00 0.01 0.05 0.04 -0.06 6 6 0.23 0.21 -0.22 -0.13 -0.43 0.12 0.00 0.00 0.00 7 1 -0.05 -0.36 -0.01 0.07 0.00 0.01 -0.05 0.04 0.06 8 6 -0.19 -0.19 0.20 0.09 0.15 -0.12 0.00 0.01 0.01 9 1 -0.06 0.21 0.09 0.12 -0.18 0.01 0.05 -0.06 -0.17 10 1 0.04 -0.16 -0.16 0.08 0.10 -0.03 -0.01 -0.09 -0.01 11 6 0.01 0.01 0.01 0.02 0.31 0.01 -0.02 0.00 0.06 12 1 -0.05 -0.02 -0.02 -0.13 -0.03 0.14 0.25 -0.26 -0.34 13 1 -0.01 -0.01 -0.01 0.03 -0.03 -0.18 0.06 0.24 -0.38 14 6 -0.01 0.01 -0.01 0.02 -0.31 0.01 0.02 0.00 -0.06 15 1 0.01 -0.01 0.01 0.03 0.03 -0.18 -0.06 0.24 0.38 16 1 0.05 -0.02 0.02 -0.13 0.03 0.14 -0.25 -0.26 0.34 34 35 36 A A A Frequencies -- 3149.0101 3150.5078 3174.0472 Red. masses -- 1.0938 1.0915 1.1085 Frc consts -- 6.3903 6.3830 6.5796 IR Inten -- 3.0347 0.7794 7.7091 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.04 0.01 0.03 -0.04 0.00 0.00 0.00 2 1 -0.16 -0.18 0.53 -0.14 -0.16 0.45 0.00 0.00 0.01 3 1 0.04 -0.30 0.02 0.04 -0.28 0.02 0.01 -0.05 0.01 4 6 -0.01 -0.01 0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 5 1 0.14 0.13 -0.18 0.19 0.17 -0.24 0.03 0.03 -0.04 6 6 -0.01 0.01 0.01 0.01 -0.01 -0.02 0.00 0.00 0.00 7 1 0.14 -0.13 -0.18 -0.19 0.17 0.24 0.03 -0.03 -0.04 8 6 0.01 -0.04 -0.04 -0.01 0.03 0.04 0.00 0.00 0.00 9 1 -0.16 0.18 0.52 0.14 -0.16 -0.46 0.00 0.00 0.01 10 1 0.04 0.30 0.02 -0.04 -0.28 -0.02 0.01 0.05 0.01 11 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.03 -0.01 -0.06 12 1 0.02 -0.03 -0.03 -0.08 0.09 0.11 -0.28 0.30 0.40 13 1 0.00 0.02 -0.02 -0.02 -0.08 0.12 -0.05 -0.22 0.33 14 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.03 0.01 -0.06 15 1 0.00 -0.02 -0.02 0.02 -0.08 -0.12 -0.05 0.22 0.33 16 1 0.02 0.03 -0.04 0.08 0.09 -0.11 -0.28 -0.30 0.40 37 38 39 A A A Frequencies -- 3174.5395 3183.4113 3187.1938 Red. masses -- 1.0850 1.0857 1.0508 Frc consts -- 6.4421 6.4827 6.2892 IR Inten -- 12.3353 42.1871 18.2833 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.02 0.00 0.02 -0.02 0.00 0.00 0.00 2 1 -0.08 -0.08 0.25 -0.07 -0.07 0.22 0.02 0.03 -0.06 3 1 0.03 -0.21 0.02 0.01 -0.09 0.00 0.01 -0.07 0.01 4 6 0.03 0.02 -0.03 0.03 0.02 -0.04 0.00 0.00 0.00 5 1 -0.33 -0.29 0.43 -0.35 -0.31 0.45 0.04 0.04 -0.06 6 6 -0.03 0.02 0.03 0.03 -0.02 -0.04 0.00 0.00 0.00 7 1 0.33 -0.29 -0.43 -0.35 0.31 0.45 0.04 -0.04 -0.06 8 6 -0.01 0.02 0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 9 1 0.08 -0.08 -0.25 -0.07 0.07 0.22 0.02 -0.03 -0.06 10 1 -0.03 -0.21 -0.02 0.01 0.09 0.00 0.01 0.07 0.01 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 0.02 12 1 0.00 0.00 0.00 -0.05 0.05 0.07 -0.19 0.18 0.29 13 1 0.00 -0.01 0.02 0.01 0.02 -0.04 0.09 0.28 -0.49 14 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.04 0.02 15 1 0.00 -0.01 -0.03 0.01 -0.02 -0.04 0.09 -0.28 -0.49 16 1 0.00 0.00 0.00 -0.05 -0.05 0.07 -0.19 -0.18 0.29 40 41 42 A A A Frequencies -- 3195.8042 3197.7472 3198.4718 Red. masses -- 1.0518 1.0550 1.0504 Frc consts -- 6.3294 6.3562 6.3314 IR Inten -- 2.4105 4.3433 40.4992 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.01 -0.04 -0.02 -0.01 0.02 0.01 2 1 -0.07 -0.11 0.25 -0.08 -0.12 0.29 0.06 0.09 -0.21 3 1 -0.05 0.47 -0.07 -0.07 0.61 -0.09 0.04 -0.36 0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.01 0.02 0.02 0.02 -0.03 0.02 0.02 -0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.01 -0.02 0.02 -0.02 -0.03 -0.02 0.02 0.03 8 6 -0.01 -0.03 0.02 0.01 0.04 -0.02 0.01 0.02 -0.01 9 1 0.07 -0.11 -0.25 -0.08 0.12 0.29 -0.06 0.09 0.21 10 1 0.05 0.46 0.07 -0.06 -0.61 -0.09 -0.04 -0.37 -0.05 11 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 -0.01 0.03 -0.01 12 1 0.14 -0.14 -0.21 -0.04 0.04 0.06 0.19 -0.18 -0.27 13 1 -0.05 -0.16 0.29 0.01 0.03 -0.06 -0.06 -0.20 0.35 14 6 0.01 0.03 0.01 0.00 0.01 0.00 0.01 0.03 0.01 15 1 0.05 -0.16 -0.29 0.01 -0.03 -0.05 0.06 -0.20 -0.35 16 1 -0.14 -0.14 0.21 -0.04 -0.04 0.06 -0.19 -0.18 0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 6 and mass 12.00000 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 6 and mass 12.00000 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 -- 412.38548 467.75215 735.40664 X 0.99964 -0.00012 -0.02691 Y 0.00012 1.00000 -0.00001 Z 0.02691 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18517 0.11778 Rotational constants (GHZ): 4.37635 3.85833 2.45407 1 imaginary frequencies ignored. Zero-point vibrational energy 371820.9 (Joules/Mol) 88.86733 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.60 355.02 391.65 560.25 607.19 (Kelvin) 727.80 905.90 986.05 1049.56 1175.17 1260.84 1318.18 1328.33 1350.15 1416.25 1428.08 1505.68 1566.17 1583.54 1584.27 1684.29 1738.49 1824.45 1947.76 1972.36 2004.35 2008.02 2135.36 2216.86 2431.55 2475.62 4524.25 4530.72 4532.87 4566.74 4567.45 4580.21 4585.66 4598.04 4600.84 4601.88 Zero-point correction= 0.141619 (Hartree/Particle) Thermal correction to Energy= 0.147797 Thermal correction to Enthalpy= 0.148741 Thermal correction to Gibbs Free Energy= 0.112358 Sum of electronic and zero-point Energies= 0.253274 Sum of electronic and thermal Energies= 0.259452 Sum of electronic and thermal Enthalpies= 0.260396 Sum of electronic and thermal Free Energies= 0.224012 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.744 23.887 76.575 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.925 10.993 Vibration 1 0.617 1.906 2.710 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.725 1.582 Vibration 4 0.757 1.493 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.644 Q Log10(Q) Ln(Q) Total Bot 0.208524D-51 -51.680845 -118.999542 Total V=0 0.287926D+14 13.459281 30.991141 Vib (Bot) 0.529162D-64 -64.276412 -148.001907 Vib (Bot) 1 0.137991D+01 0.139850 0.322016 Vib (Bot) 2 0.792180D+00 -0.101176 -0.232967 Vib (Bot) 3 0.709176D+00 -0.149246 -0.343651 Vib (Bot) 4 0.461255D+00 -0.336059 -0.773804 Vib (Bot) 5 0.415427D+00 -0.381505 -0.878448 Vib (Bot) 6 0.323219D+00 -0.490503 -1.129425 Vib (V=0) 0.730658D+01 0.863714 1.988776 Vib (V=0) 1 0.196770D+01 0.293959 0.676865 Vib (V=0) 2 0.143678D+01 0.157389 0.362402 Vib (V=0) 3 0.136772D+01 0.135996 0.313142 Vib (V=0) 4 0.118026D+01 0.071978 0.165737 Vib (V=0) 5 0.115006D+01 0.060721 0.139815 Vib (V=0) 6 0.109537D+01 0.039563 0.091096 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134825D+06 5.129770 11.811731 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059179 0.000050738 0.000047488 2 1 -0.000012609 -0.000003616 -0.000035005 3 1 0.000003887 0.000001672 0.000015942 4 6 0.000067171 -0.000061873 -0.000043212 5 1 -0.000004067 -0.000011967 -0.000014228 6 6 0.000069481 0.000063018 -0.000043857 7 1 -0.000003627 0.000012073 -0.000014040 8 6 -0.000061873 -0.000049014 0.000047868 9 1 -0.000013122 0.000003764 -0.000034708 10 1 0.000003222 -0.000001918 0.000015659 11 6 -0.000031956 0.000103054 0.000024347 12 1 0.000000840 -0.000007415 -0.000004826 13 1 0.000038123 0.000002184 0.000009588 14 6 -0.000034187 -0.000105748 0.000024913 15 1 0.000036120 -0.000001798 0.000007884 16 1 0.000001776 0.000006845 -0.000003814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105748 RMS 0.000038213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000093322 RMS 0.000012629 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 --- -0.04357 0.00069 0.00516 0.00641 0.00649 Eigenvalues --- 0.00712 0.00931 0.01155 0.01214 0.01283 Eigenvalues --- 0.01379 0.01528 0.01561 0.01947 0.02058 Eigenvalues --- 0.02174 0.02211 0.02518 0.02987 0.03752 Eigenvalues --- 0.04012 0.04581 0.04680 0.05095 0.06792 Eigenvalues --- 0.06949 0.08289 0.09810 0.23988 0.24258 Eigenvalues --- 0.27976 0.28047 0.28146 0.28872 0.29737 Eigenvalues --- 0.30072 0.35054 0.35842 0.36914 0.47966 Eigenvalues --- 0.48041 0.68964 Eigenvalue 1 is -4.36D-02 should be greater than 0.000000 Eigenvector: R4 R17 R8 R21 D2 1 0.33972 0.33970 0.20141 0.20141 -0.17518 D28 R5 R19 R6 R18 1 0.17518 0.16096 0.16094 0.15443 0.15441 Angle between quadratic step and forces= 67.95 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023805 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08022 -0.00002 0.00000 -0.00007 -0.00006 2.08015 R2 2.07662 0.00000 0.00000 -0.00001 -0.00001 2.07661 R3 2.61119 0.00007 0.00000 0.00025 0.00025 2.61144 R4 4.00484 0.00000 0.00000 -0.00036 -0.00036 4.00449 R5 4.51739 -0.00001 0.00000 0.00048 0.00048 4.51787 R6 4.54066 -0.00001 0.00000 -0.00142 -0.00142 4.53924 R7 4.47696 -0.00002 0.00000 -0.00076 -0.00076 4.47620 R8 4.86848 0.00000 0.00000 0.00023 0.00023 4.86870 R9 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R10 2.64090 -0.00002 0.00000 -0.00014 -0.00014 2.64075 R11 5.12361 0.00003 0.00000 -0.00010 -0.00010 5.12352 R12 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R13 2.61118 0.00007 0.00000 0.00026 0.00026 2.61144 R14 5.12360 0.00003 0.00000 -0.00008 -0.00008 5.12352 R15 2.08021 -0.00002 0.00000 -0.00006 -0.00006 2.08015 R16 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07661 R17 4.00495 -0.00001 0.00000 -0.00046 -0.00046 4.00449 R18 4.54063 -0.00001 0.00000 -0.00139 -0.00139 4.53924 R19 4.51744 -0.00001 0.00000 0.00043 0.00043 4.51787 R20 4.47702 -0.00002 0.00000 -0.00082 -0.00082 4.47620 R21 4.86861 0.00000 0.00000 0.00009 0.00009 4.86870 R22 2.07916 0.00000 0.00000 -0.00004 -0.00004 2.07912 R23 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 R24 2.61316 0.00009 0.00000 0.00029 0.00029 2.61344 R25 2.07801 0.00000 0.00000 0.00000 0.00000 2.07802 R26 2.07916 0.00000 0.00000 -0.00004 -0.00004 2.07912 A1 2.00268 0.00000 0.00000 -0.00003 -0.00003 2.00264 A2 2.11620 -0.00001 0.00000 -0.00008 -0.00008 2.11611 A3 1.26898 0.00000 0.00000 -0.00003 -0.00003 1.26895 A4 2.01520 0.00000 0.00000 0.00000 0.00000 2.01520 A5 2.09427 0.00001 0.00000 0.00006 0.00006 2.09433 A6 1.54175 0.00000 0.00000 0.00017 0.00017 1.54192 A7 1.47842 0.00001 0.00000 0.00043 0.00043 1.47885 A8 2.20902 -0.00001 0.00000 -0.00003 -0.00003 2.20899 A9 1.56588 -0.00001 0.00000 -0.00022 -0.00022 1.56566 A10 0.79615 0.00000 0.00000 0.00013 0.00013 0.79628 A11 2.08811 0.00000 0.00000 0.00010 0.00010 2.08821 A12 2.11513 0.00001 0.00000 -0.00009 -0.00009 2.11503 A13 2.06640 -0.00001 0.00000 -0.00004 -0.00004 2.06636 A14 2.14588 0.00000 0.00000 -0.00010 -0.00010 2.14578 A15 1.56811 0.00001 0.00000 0.00003 0.00003 1.56813 A16 2.06640 -0.00001 0.00000 -0.00004 -0.00004 2.06636 A17 2.11513 0.00001 0.00000 -0.00010 -0.00010 2.11503 A18 1.56807 0.00001 0.00000 0.00006 0.00006 1.56813 A19 2.08811 0.00000 0.00000 0.00010 0.00010 2.08821 A20 2.14588 0.00000 0.00000 -0.00010 -0.00010 2.14578 A21 2.11620 -0.00001 0.00000 -0.00009 -0.00009 2.11611 A22 2.09428 0.00001 0.00000 0.00005 0.00005 2.09433 A23 1.56583 -0.00001 0.00000 -0.00017 -0.00017 1.56566 A24 2.20896 -0.00001 0.00000 0.00003 0.00003 2.20899 A25 2.00268 0.00000 0.00000 -0.00004 -0.00004 2.00264 A26 2.01519 0.00000 0.00000 0.00001 0.00001 2.01520 A27 1.26898 0.00000 0.00000 -0.00003 -0.00003 1.26895 A28 1.47845 0.00000 0.00000 0.00040 0.00040 1.47885 A29 1.54177 0.00000 0.00000 0.00015 0.00015 1.54192 A30 0.79615 0.00000 0.00000 0.00013 0.00013 0.79628 A31 1.91886 0.00000 0.00000 -0.00002 -0.00002 1.91884 A32 0.76358 0.00000 0.00000 0.00000 0.00000 0.76358 A33 0.87197 0.00001 0.00000 0.00008 0.00008 0.87205 A34 1.28667 0.00000 0.00000 0.00051 0.00051 1.28718 A35 2.05767 -0.00001 0.00000 -0.00047 -0.00047 2.05720 A36 1.72173 0.00000 0.00000 -0.00014 -0.00014 1.72159 A37 0.83723 0.00001 0.00000 0.00005 0.00005 0.83728 A38 1.37942 0.00000 0.00000 0.00027 0.00027 1.37969 A39 1.32976 0.00000 0.00000 -0.00032 -0.00032 1.32944 A40 2.34800 0.00000 0.00000 -0.00006 -0.00006 2.34794 A41 2.09727 0.00001 0.00000 0.00052 0.00052 2.09779 A42 1.41756 -0.00001 0.00000 -0.00075 -0.00075 1.41681 A43 1.57348 -0.00001 0.00000 -0.00002 -0.00002 1.57346 A44 2.01182 0.00000 0.00000 0.00019 0.00019 2.01201 A45 2.09424 0.00000 0.00000 -0.00005 -0.00005 2.09419 A46 2.09457 0.00000 0.00000 -0.00005 -0.00005 2.09453 A47 0.87196 0.00001 0.00000 0.00008 0.00008 0.87205 A48 0.83722 0.00001 0.00000 0.00006 0.00006 0.83728 A49 1.57353 -0.00001 0.00000 -0.00007 -0.00007 1.57346 A50 1.41749 -0.00001 0.00000 -0.00068 -0.00068 1.41681 A51 2.09725 0.00001 0.00000 0.00054 0.00054 2.09779 A52 1.91890 0.00000 0.00000 -0.00006 -0.00006 1.91884 A53 0.76356 0.00000 0.00000 0.00002 0.00002 0.76358 A54 1.72177 0.00000 0.00000 -0.00018 -0.00018 1.72159 A55 2.05760 0.00000 0.00000 -0.00040 -0.00040 2.05720 A56 1.28666 0.00000 0.00000 0.00052 0.00052 1.28718 A57 2.34803 0.00000 0.00000 -0.00009 -0.00009 2.34794 A58 1.32972 0.00000 0.00000 -0.00028 -0.00028 1.32944 A59 1.37940 0.00000 0.00000 0.00029 0.00029 1.37969 A60 2.09458 0.00000 0.00000 -0.00006 -0.00006 2.09453 A61 2.09424 0.00000 0.00000 -0.00005 -0.00005 2.09419 A62 2.01182 0.00000 0.00000 0.00019 0.00019 2.01201 D1 -2.71586 -0.00001 0.00000 -0.00050 -0.00050 -2.71636 D2 0.60469 -0.00001 0.00000 -0.00033 -0.00033 0.60437 D3 0.01181 -0.00001 0.00000 -0.00068 -0.00068 0.01114 D4 -2.95082 -0.00001 0.00000 -0.00050 -0.00050 -2.95132 D5 1.97933 0.00000 0.00000 -0.00038 -0.00038 1.97895 D6 -0.98330 0.00000 0.00000 -0.00020 -0.00020 -0.98350 D7 1.47304 0.00000 0.00000 -0.00031 -0.00031 1.47273 D8 -1.48959 0.00000 0.00000 -0.00014 -0.00014 -1.48973 D9 2.96478 0.00000 0.00000 -0.00014 -0.00014 2.96464 D10 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D11 0.72928 0.00000 0.00000 -0.00004 -0.00004 0.72924 D12 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D13 -2.96482 0.00000 0.00000 0.00018 0.00018 -2.96464 D14 -2.23552 0.00000 0.00000 0.00012 0.00012 -2.23540 D15 2.23550 0.00000 0.00000 -0.00010 -0.00010 2.23540 D16 -0.72930 0.00000 0.00000 0.00006 0.00006 -0.72924 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.34580 0.00000 0.00000 -0.00026 -0.00026 -2.34606 D19 -1.31350 -0.00001 0.00000 -0.00032 -0.00032 -1.31382 D20 -1.92281 0.00000 0.00000 0.00007 0.00007 -1.92273 D21 0.07024 0.00000 0.00000 -0.00009 -0.00009 0.07015 D22 2.17120 0.00000 0.00000 -0.00007 -0.00007 2.17113 D23 1.76618 0.00001 0.00000 -0.00018 -0.00018 1.76600 D24 2.79848 -0.00001 0.00000 -0.00025 -0.00025 2.79823 D25 2.18917 0.00000 0.00000 0.00015 0.00015 2.18932 D26 -2.10096 0.00000 0.00000 -0.00002 -0.00002 -2.10098 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -0.60466 0.00001 0.00000 0.00029 0.00029 -0.60437 D29 2.95081 0.00001 0.00000 0.00051 0.00051 2.95132 D30 1.48958 0.00000 0.00000 0.00015 0.00015 1.48973 D31 0.98331 0.00000 0.00000 0.00020 0.00020 0.98350 D32 2.71589 0.00001 0.00000 0.00047 0.00047 2.71636 D33 -0.01183 0.00001 0.00000 0.00069 0.00069 -0.01114 D34 -1.47306 0.00000 0.00000 0.00033 0.00033 -1.47273 D35 -1.97933 0.00000 0.00000 0.00038 0.00038 -1.97895 D36 -1.76620 -0.00001 0.00000 0.00020 0.00020 -1.76600 D37 -2.79848 0.00001 0.00000 0.00025 0.00025 -2.79823 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 2.10096 0.00000 0.00000 0.00002 0.00002 2.10098 D40 -2.18921 0.00000 0.00000 -0.00011 -0.00011 -2.18932 D41 2.34581 0.00000 0.00000 0.00025 0.00025 2.34606 D42 1.31353 0.00001 0.00000 0.00029 0.00029 1.31382 D43 -2.17118 0.00000 0.00000 0.00005 0.00005 -2.17113 D44 -0.07022 0.00000 0.00000 0.00006 0.00006 -0.07015 D45 1.92280 0.00000 0.00000 -0.00006 -0.00006 1.92273 D46 -0.40647 -0.00001 0.00000 -0.00009 -0.00009 -0.40656 D47 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D48 0.45633 0.00000 0.00000 0.00001 0.00001 0.45634 D49 -0.04831 0.00000 0.00000 0.00016 0.00016 -0.04815 D50 -1.80159 0.00001 0.00000 0.00074 0.00074 -1.80086 D51 1.78519 0.00000 0.00000 0.00050 0.00050 1.78569 D52 -0.86279 -0.00001 0.00000 -0.00010 -0.00010 -0.86289 D53 -0.45631 0.00000 0.00000 -0.00003 -0.00003 -0.45634 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -0.50464 0.00000 0.00000 0.00015 0.00015 -0.50449 D56 -2.25792 0.00001 0.00000 0.00072 0.00072 -2.25720 D57 1.32886 0.00000 0.00000 0.00049 0.00049 1.32935 D58 -0.35813 -0.00001 0.00000 -0.00027 -0.00027 -0.35840 D59 0.04835 0.00000 0.00000 -0.00019 -0.00019 0.04815 D60 0.50466 0.00000 0.00000 -0.00017 -0.00017 0.50449 D61 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D62 -1.75326 0.00000 0.00000 0.00056 0.00056 -1.75270 D63 1.83352 0.00000 0.00000 0.00032 0.00032 1.83384 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 0.40648 0.00001 0.00000 0.00007 0.00007 0.40656 D66 0.86280 0.00001 0.00000 0.00009 0.00009 0.86289 D67 0.35816 0.00001 0.00000 0.00024 0.00024 0.35840 D68 -1.39512 0.00001 0.00000 0.00082 0.00082 -1.39430 D69 2.19166 0.00001 0.00000 0.00059 0.00059 2.19224 D70 -2.19163 -0.00001 0.00000 -0.00061 -0.00061 -2.19224 D71 -1.78515 0.00000 0.00000 -0.00053 -0.00053 -1.78569 D72 -1.32884 0.00000 0.00000 -0.00051 -0.00051 -1.32935 D73 -1.83348 0.00000 0.00000 -0.00036 -0.00036 -1.83384 D74 2.69642 0.00001 0.00000 0.00022 0.00022 2.69664 D75 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D76 1.39518 -0.00001 0.00000 -0.00088 -0.00088 1.39430 D77 1.80166 -0.00001 0.00000 -0.00081 -0.00081 1.80086 D78 2.25798 -0.00001 0.00000 -0.00079 -0.00079 2.25720 D79 1.75334 0.00000 0.00000 -0.00064 -0.00064 1.75270 D80 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D81 -2.69635 -0.00001 0.00000 -0.00029 -0.00029 -2.69664 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001414 0.001800 YES RMS Displacement 0.000238 0.001200 YES Predicted change in Energy=-1.494883D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1008 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3818 -DE/DX = 0.0001 ! ! R4 R(1,11) 2.1193 -DE/DX = 0.0 ! ! R5 R(1,12) 2.3905 -DE/DX = 0.0 ! ! R6 R(1,13) 2.4028 -DE/DX = 0.0 ! ! R7 R(2,11) 2.3691 -DE/DX = 0.0 ! ! R8 R(3,11) 2.5763 -DE/DX = 0.0 ! ! R9 R(4,5) 1.1018 -DE/DX = 0.0 ! ! R10 R(4,6) 1.3975 -DE/DX = 0.0 ! ! R11 R(4,11) 2.7113 -DE/DX = 0.0 ! ! R12 R(6,7) 1.1018 -DE/DX = 0.0 ! ! R13 R(6,8) 1.3818 -DE/DX = 0.0001 ! ! R14 R(6,14) 2.7113 -DE/DX = 0.0 ! ! R15 R(8,9) 1.1008 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0989 -DE/DX = 0.0 ! ! R17 R(8,14) 2.1193 -DE/DX = 0.0 ! ! R18 R(8,15) 2.4028 -DE/DX = 0.0 ! ! R19 R(8,16) 2.3905 -DE/DX = 0.0 ! ! R20 R(9,14) 2.3691 -DE/DX = 0.0 ! ! R21 R(10,14) 2.5764 -DE/DX = 0.0 ! ! R22 R(11,12) 1.1002 -DE/DX = 0.0 ! ! R23 R(11,13) 1.0996 -DE/DX = 0.0 ! ! R24 R(11,14) 1.3828 -DE/DX = 0.0001 ! ! R25 R(14,15) 1.0996 -DE/DX = 0.0 ! ! R26 R(14,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.7448 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.2491 -DE/DX = 0.0 ! ! A3 A(2,1,12) 72.7073 -DE/DX = 0.0 ! ! A4 A(2,1,13) 115.4625 -DE/DX = 0.0 ! ! A5 A(3,1,4) 119.9931 -DE/DX = 0.0 ! ! A6 A(3,1,12) 88.3358 -DE/DX = 0.0 ! ! A7 A(3,1,13) 84.7072 -DE/DX = 0.0 ! ! A8 A(4,1,12) 126.5675 -DE/DX = 0.0 ! ! A9 A(4,1,13) 89.7185 -DE/DX = 0.0 ! ! A10 A(12,1,13) 45.6159 -DE/DX = 0.0 ! ! A11 A(1,4,5) 119.6399 -DE/DX = 0.0 ! ! A12 A(1,4,6) 121.1878 -DE/DX = 0.0 ! ! A13 A(5,4,6) 118.396 -DE/DX = 0.0 ! ! A14 A(5,4,11) 122.9498 -DE/DX = 0.0 ! ! A15 A(6,4,11) 89.8459 -DE/DX = 0.0 ! ! A16 A(4,6,7) 118.3959 -DE/DX = 0.0 ! ! A17 A(4,6,8) 121.1881 -DE/DX = 0.0 ! ! A18 A(4,6,14) 89.8439 -DE/DX = 0.0 ! ! A19 A(7,6,8) 119.6398 -DE/DX = 0.0 ! ! A20 A(7,6,14) 122.9499 -DE/DX = 0.0 ! ! A21 A(6,8,9) 121.2495 -DE/DX = 0.0 ! ! A22 A(6,8,10) 119.9935 -DE/DX = 0.0 ! ! A23 A(6,8,15) 89.7153 -DE/DX = 0.0 ! ! A24 A(6,8,16) 126.5643 -DE/DX = 0.0 ! ! A25 A(9,8,10) 114.745 -DE/DX = 0.0 ! ! A26 A(9,8,15) 115.4619 -DE/DX = 0.0 ! ! A27 A(9,8,16) 72.7071 -DE/DX = 0.0 ! ! A28 A(10,8,15) 84.7089 -DE/DX = 0.0 ! ! A29 A(10,8,16) 88.3369 -DE/DX = 0.0 ! ! A30 A(15,8,16) 45.6158 -DE/DX = 0.0 ! ! A31 A(1,11,14) 109.9424 -DE/DX = 0.0 ! ! A32 A(2,11,3) 43.75 -DE/DX = 0.0 ! ! A33 A(2,11,4) 49.9599 -DE/DX = 0.0 ! ! A34 A(2,11,12) 73.7205 -DE/DX = 0.0 ! ! A35 A(2,11,13) 117.8957 -DE/DX = 0.0 ! ! A36 A(2,11,14) 98.6481 -DE/DX = 0.0 ! ! A37 A(3,11,4) 47.9695 -DE/DX = 0.0 ! ! A38 A(3,11,12) 79.035 -DE/DX = 0.0 ! ! A39 A(3,11,13) 76.1898 -DE/DX = 0.0 ! ! A40 A(3,11,14) 134.5305 -DE/DX = 0.0 ! ! A41 A(4,11,12) 120.1646 -DE/DX = 0.0 ! ! A42 A(4,11,13) 81.2204 -DE/DX = 0.0 ! ! A43 A(4,11,14) 90.1538 -DE/DX = 0.0 ! ! A44 A(12,11,13) 115.2688 -DE/DX = 0.0 ! ! A45 A(12,11,14) 119.9911 -DE/DX = 0.0 ! ! A46 A(13,11,14) 120.0102 -DE/DX = 0.0 ! ! A47 A(6,14,9) 49.9598 -DE/DX = 0.0 ! ! A48 A(6,14,10) 47.969 -DE/DX = 0.0 ! ! A49 A(6,14,11) 90.1564 -DE/DX = 0.0 ! ! A50 A(6,14,15) 81.2164 -DE/DX = 0.0 ! ! A51 A(6,14,16) 120.1638 -DE/DX = 0.0 ! ! A52 A(8,14,11) 109.9451 -DE/DX = 0.0 ! ! A53 A(9,14,10) 43.749 -DE/DX = 0.0 ! ! A54 A(9,14,11) 98.6503 -DE/DX = 0.0 ! ! A55 A(9,14,15) 117.8917 -DE/DX = 0.0 ! ! A56 A(9,14,16) 73.7202 -DE/DX = 0.0 ! ! A57 A(10,14,11) 134.5324 -DE/DX = 0.0 ! ! A58 A(10,14,15) 76.1872 -DE/DX = 0.0 ! ! A59 A(10,14,16) 79.0339 -DE/DX = 0.0 ! ! A60 A(11,14,15) 120.0109 -DE/DX = 0.0 ! ! A61 A(11,14,16) 119.9912 -DE/DX = 0.0 ! ! A62 A(15,14,16) 115.269 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -155.6072 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 34.6463 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.6767 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -169.0698 -DE/DX = 0.0 ! ! D5 D(12,1,4,5) 113.4074 -DE/DX = 0.0 ! ! D6 D(12,1,4,6) -56.3391 -DE/DX = 0.0 ! ! D7 D(13,1,4,5) 84.3991 -DE/DX = 0.0 ! ! D8 D(13,1,4,6) -85.3473 -DE/DX = 0.0 ! ! D9 D(1,4,6,7) 169.8694 -DE/DX = 0.0 ! ! D10 D(1,4,6,8) -0.0014 -DE/DX = 0.0 ! ! D11 D(1,4,6,14) 41.7846 -DE/DX = 0.0 ! ! D12 D(5,4,6,7) -0.0011 -DE/DX = 0.0 ! ! D13 D(5,4,6,8) -169.8719 -DE/DX = 0.0 ! ! D14 D(5,4,6,14) -128.0859 -DE/DX = 0.0 ! ! D15 D(11,4,6,7) 128.0849 -DE/DX = 0.0 ! ! D16 D(11,4,6,8) -41.7859 -DE/DX = 0.0 ! ! D17 D(11,4,6,14) 0.0001 -DE/DX = 0.0 ! ! D18 D(5,4,11,2) -134.4044 -DE/DX = 0.0 ! ! D19 D(5,4,11,3) -75.2579 -DE/DX = 0.0 ! ! D20 D(5,4,11,12) -110.1686 -DE/DX = 0.0 ! ! D21 D(5,4,11,13) 4.0247 -DE/DX = 0.0 ! ! D22 D(5,4,11,14) 124.4006 -DE/DX = 0.0 ! ! D23 D(6,4,11,2) 101.1947 -DE/DX = 0.0 ! ! D24 D(6,4,11,3) 160.3412 -DE/DX = 0.0 ! ! D25 D(6,4,11,12) 125.4305 -DE/DX = 0.0 ! ! D26 D(6,4,11,13) -120.3762 -DE/DX = 0.0 ! ! D27 D(6,4,11,14) -0.0002 -DE/DX = 0.0 ! ! D28 D(4,6,8,9) -34.6443 -DE/DX = 0.0 ! ! D29 D(4,6,8,10) 169.069 -DE/DX = 0.0 ! ! D30 D(4,6,8,15) 85.3466 -DE/DX = 0.0 ! ! D31 D(4,6,8,16) 56.3392 -DE/DX = 0.0 ! ! D32 D(7,6,8,9) 155.609 -DE/DX = 0.0 ! ! D33 D(7,6,8,10) -0.6778 -DE/DX = 0.0 ! ! D34 D(7,6,8,15) -84.4002 -DE/DX = 0.0 ! ! D35 D(7,6,8,16) -113.4075 -DE/DX = 0.0 ! ! D36 D(4,6,14,9) -101.1958 -DE/DX = 0.0 ! ! D37 D(4,6,14,10) -160.3411 -DE/DX = 0.0 ! ! D38 D(4,6,14,11) -0.0002 -DE/DX = 0.0 ! ! D39 D(4,6,14,15) 120.3762 -DE/DX = 0.0 ! ! D40 D(4,6,14,16) -125.4326 -DE/DX = 0.0 ! ! D41 D(7,6,14,9) 134.4049 -DE/DX = 0.0 ! ! D42 D(7,6,14,10) 75.2596 -DE/DX = 0.0 ! ! D43 D(7,6,14,11) -124.3995 -DE/DX = 0.0 ! ! D44 D(7,6,14,15) -4.023 -DE/DX = 0.0 ! ! D45 D(7,6,14,16) 110.1681 -DE/DX = 0.0 ! ! D46 D(1,11,14,6) -23.2889 -DE/DX = 0.0 ! ! D47 D(1,11,14,8) 0.0007 -DE/DX = 0.0 ! ! D48 D(1,11,14,9) 26.1458 -DE/DX = 0.0 ! ! D49 D(1,11,14,10) -2.7681 -DE/DX = 0.0 ! ! D50 D(1,11,14,15) -103.2237 -DE/DX = 0.0 ! ! D51 D(1,11,14,16) 102.2836 -DE/DX = 0.0 ! ! D52 D(2,11,14,6) -49.4345 -DE/DX = 0.0 ! ! D53 D(2,11,14,8) -26.1449 -DE/DX = 0.0 ! ! D54 D(2,11,14,9) 0.0002 -DE/DX = 0.0 ! ! D55 D(2,11,14,10) -28.9136 -DE/DX = 0.0 ! ! D56 D(2,11,14,15) -129.3693 -DE/DX = 0.0 ! ! D57 D(2,11,14,16) 76.138 -DE/DX = 0.0 ! ! D58 D(3,11,14,6) -20.5196 -DE/DX = 0.0 ! ! D59 D(3,11,14,8) 2.77 -DE/DX = 0.0 ! ! D60 D(3,11,14,9) 28.9151 -DE/DX = 0.0 ! ! D61 D(3,11,14,10) 0.0012 -DE/DX = 0.0 ! ! D62 D(3,11,14,15) -100.4544 -DE/DX = 0.0 ! ! D63 D(3,11,14,16) 105.0529 -DE/DX = 0.0 ! ! D64 D(4,11,14,6) 0.0001 -DE/DX = 0.0 ! ! D65 D(4,11,14,8) 23.2897 -DE/DX = 0.0 ! ! D66 D(4,11,14,9) 49.4348 -DE/DX = 0.0 ! ! D67 D(4,11,14,10) 20.521 -DE/DX = 0.0 ! ! D68 D(4,11,14,15) -79.9347 -DE/DX = 0.0 ! ! D69 D(4,11,14,16) 125.5726 -DE/DX = 0.0 ! ! D70 D(12,11,14,6) -125.5714 -DE/DX = 0.0 ! ! D71 D(12,11,14,8) -102.2818 -DE/DX = 0.0 ! ! D72 D(12,11,14,9) -76.1367 -DE/DX = 0.0 ! ! D73 D(12,11,14,10) -105.0506 -DE/DX = 0.0 ! ! D74 D(12,11,14,15) 154.4938 -DE/DX = 0.0 ! ! D75 D(12,11,14,16) 0.0011 -DE/DX = 0.0 ! ! D76 D(13,11,14,6) 79.938 -DE/DX = 0.0 ! ! D77 D(13,11,14,8) 103.2277 -DE/DX = 0.0 ! ! D78 D(13,11,14,9) 129.3728 -DE/DX = 0.0 ! ! D79 D(13,11,14,10) 100.4589 -DE/DX = 0.0 ! ! D80 D(13,11,14,15) 0.0032 -DE/DX = 0.0 ! ! 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I AM NOT INTERESTED IN THIS OR THAT PHENOMENON, IN THE SPECTRUM OF THIS OR THAT ELEMENT. I WANT TO KNOW HIS THOUGHTS, THE REST ARE DETAILS. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 07 16:07:07 2012.