Entering Link 1 = C:\G09W\l1.exe PID= 1448. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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 B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 10-Nov-2011 ****************************************** %chk=H:\Lab Reports\3rd Year\Computational Labs\Module 3\Diels Alder\SE AM1 FCH C.chk ------------------------------------------------------------------ # opt=(calcall,ts,modredundant,noeigen) freq am1 geom=connectivity ------------------------------------------------------------------ 1/5=1,10=4,11=1,14=-1,18=120,26=1,38=1,57=2/1,3; 2/9=110,12=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=5/2; 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; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=2,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 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; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.38411 -1.41409 0.51228 H -0.08977 -1.04736 1.50757 H -0.27308 -2.49809 0.37019 C -1.25544 -0.69824 -0.28656 H -1.84376 -1.22207 -1.05698 C -1.25492 0.69914 -0.28665 H -1.8428 1.22333 -1.05715 C -0.38304 1.41441 0.51214 H -0.08933 1.04769 1.50759 H -0.2712 2.49831 0.36992 C 1.45556 -0.69204 -0.2522 H 2.00019 -1.24244 0.52942 H 1.30036 -1.24165 -1.1919 C 1.45627 0.69096 -0.25189 H 1.30201 1.24111 -1.19145 H 2.00145 1.24035 0.53007 The following ModRedundant input section has been read: B 8 14 D B 1 11 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) 1.382 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.119 calculate D2E/DX2 analytically ! ! R5 R(1,12) 2.3905 calculate D2E/DX2 analytically ! ! R6 R(1,13) 2.4024 calculate D2E/DX2 analytically ! ! R7 R(2,11) 2.3688 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) 1.3974 calculate D2E/DX2 analytically ! ! R11 R(4,11) 2.7112 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.1018 calculate D2E/DX2 analytically ! ! R13 R(6,8) 1.382 calculate D2E/DX2 analytically ! ! R14 R(6,14) 2.7114 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) 2.119 calculate D2E/DX2 analytically ! ! R18 R(8,15) 2.4024 calculate D2E/DX2 analytically ! ! R19 R(8,16) 2.3909 calculate D2E/DX2 analytically ! ! R20 R(9,14) 2.3689 calculate D2E/DX2 analytically ! ! R21 R(10,14) 2.5763 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) 1.383 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.0997 calculate D2E/DX2 analytically ! ! R26 R(14,16) 1.1002 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.7421 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.243 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 72.717 calculate D2E/DX2 analytically ! ! A4 A(2,1,13) 115.4673 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 119.9955 calculate D2E/DX2 analytically ! ! A6 A(3,1,12) 88.3376 calculate D2E/DX2 analytically ! ! A7 A(3,1,13) 84.7354 calculate D2E/DX2 analytically ! ! A8 A(4,1,12) 126.5706 calculate D2E/DX2 analytically ! ! A9 A(4,1,13) 89.7051 calculate D2E/DX2 analytically ! ! A10 A(12,1,13) 45.6205 calculate D2E/DX2 analytically ! ! A11 A(1,4,5) 119.6417 calculate D2E/DX2 analytically ! ! A12 A(1,4,6) 121.1846 calculate D2E/DX2 analytically ! ! A13 A(5,4,6) 118.3959 calculate D2E/DX2 analytically ! ! A14 A(5,4,11) 122.9461 calculate D2E/DX2 analytically ! ! A15 A(6,4,11) 89.8475 calculate D2E/DX2 analytically ! ! A16 A(4,6,7) 118.3976 calculate D2E/DX2 analytically ! ! A17 A(4,6,8) 121.1828 calculate D2E/DX2 analytically ! ! A18 A(4,6,14) 89.8486 calculate D2E/DX2 analytically ! ! A19 A(7,6,8) 119.6415 calculate D2E/DX2 analytically ! ! A20 A(7,6,14) 122.9496 calculate D2E/DX2 analytically ! ! A21 A(6,8,9) 121.2397 calculate D2E/DX2 analytically ! ! A22 A(6,8,10) 119.9943 calculate D2E/DX2 analytically ! ! A23 A(6,8,15) 89.7309 calculate D2E/DX2 analytically ! ! A24 A(6,8,16) 126.574 calculate D2E/DX2 analytically ! ! A25 A(9,8,10) 114.7388 calculate D2E/DX2 analytically ! ! A26 A(9,8,15) 115.4733 calculate D2E/DX2 analytically ! ! A27 A(9,8,16) 72.7138 calculate D2E/DX2 analytically ! ! A28 A(10,8,15) 84.721 calculate D2E/DX2 analytically ! ! A29 A(10,8,16) 88.354 calculate D2E/DX2 analytically ! ! A30 A(15,8,16) 45.6173 calculate D2E/DX2 analytically ! ! A31 A(1,11,14) 109.9448 calculate D2E/DX2 analytically ! ! A32 A(2,11,3) 43.7506 calculate D2E/DX2 analytically ! ! A33 A(2,11,4) 49.9654 calculate D2E/DX2 analytically ! ! A34 A(2,11,12) 73.7473 calculate D2E/DX2 analytically ! ! A35 A(2,11,13) 117.8916 calculate D2E/DX2 analytically ! ! A36 A(2,11,14) 98.6368 calculate D2E/DX2 analytically ! ! A37 A(3,11,4) 47.9743 calculate D2E/DX2 analytically ! ! A38 A(3,11,12) 79.0369 calculate D2E/DX2 analytically ! ! A39 A(3,11,13) 76.1939 calculate D2E/DX2 analytically ! ! A40 A(3,11,14) 134.5321 calculate D2E/DX2 analytically ! ! A41 A(4,11,12) 120.1877 calculate D2E/DX2 analytically ! ! A42 A(4,11,13) 81.193 calculate D2E/DX2 analytically ! ! A43 A(4,11,14) 90.1605 calculate D2E/DX2 analytically ! ! A44 A(12,11,13) 115.2722 calculate D2E/DX2 analytically ! ! A45 A(12,11,14) 119.9905 calculate D2E/DX2 analytically ! ! A46 A(13,11,14) 120.005 calculate D2E/DX2 analytically ! ! A47 A(6,14,9) 49.9605 calculate D2E/DX2 analytically ! ! A48 A(6,14,10) 47.9725 calculate D2E/DX2 analytically ! ! A49 A(6,14,11) 90.1434 calculate D2E/DX2 analytically ! ! A50 A(6,14,15) 81.2152 calculate D2E/DX2 analytically ! ! A51 A(6,14,16) 120.2038 calculate D2E/DX2 analytically ! ! A52 A(8,14,11) 109.9406 calculate D2E/DX2 analytically ! ! A53 A(9,14,10) 43.7487 calculate D2E/DX2 analytically ! ! A54 A(9,14,11) 98.651 calculate D2E/DX2 analytically ! ! A55 A(9,14,15) 117.888 calculate D2E/DX2 analytically ! ! A56 A(9,14,16) 73.7534 calculate D2E/DX2 analytically ! ! A57 A(10,14,11) 134.5266 calculate D2E/DX2 analytically ! ! A58 A(10,14,15) 76.184 calculate D2E/DX2 analytically ! ! A59 A(10,14,16) 79.0714 calculate D2E/DX2 analytically ! ! A60 A(11,14,15) 120.002 calculate D2E/DX2 analytically ! ! A61 A(11,14,16) 119.9834 calculate D2E/DX2 analytically ! ! A62 A(15,14,16) 115.2739 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -155.621 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 34.6426 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.644 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -169.0925 calculate D2E/DX2 analytically ! ! D5 D(12,1,4,5) 113.3829 calculate D2E/DX2 analytically ! ! D6 D(12,1,4,6) -56.3536 calculate D2E/DX2 analytically ! ! D7 D(13,1,4,5) 84.3911 calculate D2E/DX2 analytically ! ! D8 D(13,1,4,6) -85.3454 calculate D2E/DX2 analytically ! ! D9 D(1,4,6,7) 169.8582 calculate D2E/DX2 analytically ! ! D10 D(1,4,6,8) -0.0009 calculate D2E/DX2 analytically ! ! D11 D(1,4,6,14) 41.7698 calculate D2E/DX2 analytically ! ! D12 D(5,4,6,7) -0.0026 calculate D2E/DX2 analytically ! ! D13 D(5,4,6,8) -169.8617 calculate D2E/DX2 analytically ! ! D14 D(5,4,6,14) -128.091 calculate D2E/DX2 analytically ! ! D15 D(11,4,6,7) 128.0801 calculate D2E/DX2 analytically ! ! D16 D(11,4,6,8) -41.779 calculate D2E/DX2 analytically ! ! D17 D(11,4,6,14) -0.0083 calculate D2E/DX2 analytically ! ! D18 D(5,4,11,2) -134.4098 calculate D2E/DX2 analytically ! ! D19 D(5,4,11,3) -75.2676 calculate D2E/DX2 analytically ! ! D20 D(5,4,11,12) -110.1388 calculate D2E/DX2 analytically ! ! D21 D(5,4,11,13) 4.0449 calculate D2E/DX2 analytically ! ! D22 D(5,4,11,14) 124.4168 calculate D2E/DX2 analytically ! ! D23 D(6,4,11,2) 101.1897 calculate D2E/DX2 analytically ! ! D24 D(6,4,11,3) 160.332 calculate D2E/DX2 analytically ! ! D25 D(6,4,11,12) 125.4607 calculate D2E/DX2 analytically ! ! D26 D(6,4,11,13) -120.3555 calculate D2E/DX2 analytically ! ! D27 D(6,4,11,14) 0.0163 calculate D2E/DX2 analytically ! ! D28 D(4,6,8,9) -34.6648 calculate D2E/DX2 analytically ! ! D29 D(4,6,8,10) 169.0929 calculate D2E/DX2 analytically ! ! D30 D(4,6,8,15) 85.3474 calculate D2E/DX2 analytically ! ! D31 D(4,6,8,16) 56.3265 calculate D2E/DX2 analytically ! ! D32 D(7,6,8,9) 155.6003 calculate D2E/DX2 analytically ! ! D33 D(7,6,8,10) -0.642 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,15) -84.3875 calculate D2E/DX2 analytically ! ! D35 D(7,6,8,16) -113.4084 calculate D2E/DX2 analytically ! ! D36 D(4,6,14,9) -101.1913 calculate D2E/DX2 analytically ! ! D37 D(4,6,14,10) -160.3343 calculate D2E/DX2 analytically ! ! D38 D(4,6,14,11) 0.0163 calculate D2E/DX2 analytically ! ! D39 D(4,6,14,15) 120.3863 calculate D2E/DX2 analytically ! ! D40 D(4,6,14,16) -125.4139 calculate D2E/DX2 analytically ! ! D41 D(7,6,14,9) 134.4036 calculate D2E/DX2 analytically ! ! D42 D(7,6,14,10) 75.2607 calculate D2E/DX2 analytically ! ! D43 D(7,6,14,11) -124.3887 calculate D2E/DX2 analytically ! ! D44 D(7,6,14,15) -4.0188 calculate D2E/DX2 analytically ! ! D45 D(7,6,14,16) 110.1811 calculate D2E/DX2 analytically ! ! D46 D(1,11,14,6) -23.3084 calculate D2E/DX2 analytically ! ! D47 D(1,11,14,8) -0.0247 calculate D2E/DX2 analytically ! ! D48 D(1,11,14,9) 26.1243 calculate D2E/DX2 analytically ! ! D49 D(1,11,14,10) -2.7987 calculate D2E/DX2 analytically ! ! D50 D(1,11,14,15) -103.235 calculate D2E/DX2 analytically ! ! D51 D(1,11,14,16) 102.3007 calculate D2E/DX2 analytically ! ! D52 D(2,11,14,6) -49.4513 calculate D2E/DX2 analytically ! ! D53 D(2,11,14,8) -26.1677 calculate D2E/DX2 analytically ! ! D54 D(2,11,14,9) -0.0186 calculate D2E/DX2 analytically ! ! D55 D(2,11,14,10) -28.9417 calculate D2E/DX2 analytically ! ! D56 D(2,11,14,15) -129.3779 calculate D2E/DX2 analytically ! ! D57 D(2,11,14,16) 76.1578 calculate D2E/DX2 analytically ! ! D58 D(3,11,14,6) -20.5573 calculate D2E/DX2 analytically ! ! D59 D(3,11,14,8) 2.7263 calculate D2E/DX2 analytically ! ! D60 D(3,11,14,9) 28.8754 calculate D2E/DX2 analytically ! ! D61 D(3,11,14,10) -0.0477 calculate D2E/DX2 analytically ! ! D62 D(3,11,14,15) -100.4839 calculate D2E/DX2 analytically ! ! D63 D(3,11,14,16) 105.0518 calculate D2E/DX2 analytically ! ! D64 D(4,11,14,6) -0.0084 calculate D2E/DX2 analytically ! ! D65 D(4,11,14,8) 23.2753 calculate D2E/DX2 analytically ! ! D66 D(4,11,14,9) 49.4243 calculate D2E/DX2 analytically ! ! D67 D(4,11,14,10) 20.5013 calculate D2E/DX2 analytically ! ! D68 D(4,11,14,15) -79.935 calculate D2E/DX2 analytically ! ! D69 D(4,11,14,16) 125.6007 calculate D2E/DX2 analytically ! ! D70 D(12,11,14,6) -125.6129 calculate D2E/DX2 analytically ! ! D71 D(12,11,14,8) -102.3292 calculate D2E/DX2 analytically ! ! D72 D(12,11,14,9) -76.1801 calculate D2E/DX2 analytically ! ! D73 D(12,11,14,10) -105.1032 calculate D2E/DX2 analytically ! ! D74 D(12,11,14,15) 154.4606 calculate D2E/DX2 analytically ! ! D75 D(12,11,14,16) -0.0037 calculate D2E/DX2 analytically ! ! D76 D(13,11,14,6) 79.9023 calculate D2E/DX2 analytically ! ! D77 D(13,11,14,8) 103.186 calculate D2E/DX2 analytically ! ! D78 D(13,11,14,9) 129.335 calculate D2E/DX2 analytically ! ! D79 D(13,11,14,10) 100.412 calculate D2E/DX2 analytically ! ! D80 D(13,11,14,15) -0.0243 calculate D2E/DX2 analytically ! ! D81 D(13,11,14,16) -154.4886 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.384107 -1.414092 0.512281 2 1 0 -0.089774 -1.047361 1.507570 3 1 0 -0.273085 -2.498086 0.370193 4 6 0 -1.255439 -0.698244 -0.286562 5 1 0 -1.843762 -1.222069 -1.056981 6 6 0 -1.254917 0.699139 -0.286650 7 1 0 -1.842803 1.223332 -1.057148 8 6 0 -0.383039 1.414406 0.512136 9 1 0 -0.089328 1.047686 1.507594 10 1 0 -0.271201 2.498305 0.369922 11 6 0 1.455561 -0.692037 -0.252198 12 1 0 2.000190 -1.242443 0.529420 13 1 0 1.300356 -1.241648 -1.191897 14 6 0 1.456266 0.690965 -0.251889 15 1 0 1.302013 1.241113 -1.191452 16 1 0 2.001446 1.240352 0.530069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100784 0.000000 3 H 1.098889 1.852521 0.000000 4 C 1.381958 2.167848 2.153085 0.000000 5 H 2.151755 3.111899 2.476302 1.101845 0.000000 6 C 2.421229 2.761711 3.408473 1.397384 2.152019 7 H 3.398074 3.847978 4.283722 2.152035 2.445401 8 C 2.828498 2.671552 3.916610 2.421217 3.398064 9 H 2.671684 2.095047 3.728263 2.761717 3.847970 10 H 3.916614 3.728124 4.996392 3.408463 4.283711 11 C 2.119002 2.368776 2.576315 2.711225 3.437170 12 H 2.390528 2.315768 2.601878 3.400161 4.158491 13 H 2.402369 3.042587 2.548427 2.765323 3.147072 14 C 2.898653 2.916798 3.680718 3.047039 3.898468 15 H 3.577124 3.802486 4.347560 3.334740 3.997655 16 H 3.568929 3.249975 4.378924 3.877156 4.834032 6 7 8 9 10 6 C 0.000000 7 H 1.101842 0.000000 8 C 1.381969 2.151760 0.000000 9 H 2.167809 3.111821 1.100766 0.000000 10 H 2.153087 2.476291 1.098895 1.852477 0.000000 11 C 3.046843 3.898178 2.898579 2.917222 3.680628 12 H 3.877039 4.833822 3.569163 3.250784 4.379253 13 H 3.333999 3.996716 3.576615 3.802569 4.346991 14 C 2.711419 3.437399 2.118997 2.368943 2.576291 15 H 2.765917 3.147733 2.402425 3.042711 2.548220 16 H 3.400566 4.159063 2.390897 2.316033 2.602503 11 12 13 14 15 11 C 0.000000 12 H 1.100224 0.000000 13 H 1.099635 1.858145 0.000000 14 C 1.383002 2.155078 2.154743 0.000000 15 H 2.154726 3.101113 2.482762 1.099652 0.000000 16 H 2.155008 2.482795 3.101133 1.100231 1.858182 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 -0.384107 -1.414092 0.512281 2 1 0 -0.089774 -1.047361 1.507570 3 1 0 -0.273085 -2.498086 0.370193 4 6 0 -1.255439 -0.698244 -0.286562 5 1 0 -1.843762 -1.222069 -1.056981 6 6 0 -1.254917 0.699139 -0.286650 7 1 0 -1.842803 1.223332 -1.057148 8 6 0 -0.383039 1.414406 0.512136 9 1 0 -0.089328 1.047686 1.507594 10 1 0 -0.271201 2.498305 0.369922 11 6 0 1.455561 -0.692037 -0.252198 12 1 0 2.000190 -1.242443 0.529420 13 1 0 1.300356 -1.241648 -1.191897 14 6 0 1.456266 0.690965 -0.251889 15 1 0 1.302013 1.241113 -1.191452 16 1 0 2.001446 1.240352 0.530069 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765104 3.8583877 2.4541256 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.1988048274 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=879586. SCF Done: E(RAM1) = 0.111654593693 A.U. after 14 cycles Convg = 0.6710D-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=803058. 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=5.38D-03 Max=3.77D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.60D-04 Max=8.29D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.98D-05 Max=9.18D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.38D-06 Max=1.07D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 LinEq1: Iter= 8 NonCon= 15 RMS=2.95D-08 Max=2.12D-07 LinEq1: Iter= 9 NonCon= 0 RMS=5.21D-09 Max=4.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.73 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 -- -1.36473 -1.17078 -1.10548 -0.89142 -0.80927 Alpha occ. eigenvalues -- -0.68407 -0.61836 -0.58399 -0.53125 -0.51039 Alpha occ. eigenvalues -- -0.49729 -0.46894 -0.45568 -0.43860 -0.42475 Alpha occ. eigenvalues -- -0.32498 -0.32394 Alpha virt. eigenvalues -- 0.02318 0.03375 0.10688 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16105 0.16360 0.16856 0.16979 0.18786 Alpha virt. eigenvalues -- 0.18945 0.19150 0.20521 0.20545 0.20733 Alpha virt. eigenvalues -- 0.21909 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169122 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.890085 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.897628 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165107 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 4.165142 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 0.878542 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169093 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890097 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897639 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212083 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895393 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 0.892023 0.000000 0.000000 0.000000 14 C 0.000000 4.212080 0.000000 0.000000 15 H 0.000000 0.000000 0.892017 0.000000 16 H 0.000000 0.000000 0.000000 0.895406 Mulliken atomic charges: 1 1 C -0.169122 2 H 0.109915 3 H 0.102372 4 C -0.165107 5 H 0.121455 6 C -0.165142 7 H 0.121458 8 C -0.169093 9 H 0.109903 10 H 0.102361 11 C -0.212083 12 H 0.104607 13 H 0.107977 14 C -0.212080 15 H 0.107983 16 H 0.104594 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043165 4 C -0.043651 6 C -0.043684 8 C 0.043171 11 C 0.000502 14 C 0.000497 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.032801 2 H 0.044857 3 H 0.067256 4 C -0.168822 5 H 0.101523 6 C -0.168917 7 H 0.101531 8 C -0.032706 9 H 0.044838 10 H 0.067239 11 C -0.128897 12 H 0.064540 13 H 0.052352 14 C -0.128916 15 H 0.052369 16 H 0.064515 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.079311 2 H 0.000000 3 H 0.000000 4 C -0.067298 5 H 0.000000 6 C -0.067386 7 H 0.000000 8 C 0.079371 9 H 0.000000 10 H 0.000000 11 C -0.012005 12 H 0.000000 13 H 0.000000 14 C -0.012031 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= 0.5465 Y= -0.0004 Z= 0.1264 Tot= 0.5609 N-N= 1.421988048274D+02 E-N=-2.403656250119D+02 KE=-2.140082761506D+01 Exact polarizability: 66.799 0.004 74.362 8.368 -0.004 41.027 Approx polarizability: 55.383 0.005 63.270 7.276 -0.003 28.359 Calling FoFJK, ICntrl= 100127 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 0.000115335 0.000045444 -0.000032978 2 1 -0.000013858 -0.000002024 -0.000005782 3 1 -0.000002022 0.000001857 -0.000000385 4 6 -0.000007881 0.000025310 -0.000011193 5 1 -0.000002411 -0.000001137 0.000004397 6 6 0.000009486 -0.000023396 -0.000009684 7 1 -0.000002311 -0.000000576 0.000002181 8 6 0.000107093 -0.000031249 -0.000038210 9 1 0.000005078 -0.000008186 -0.000001509 10 1 0.000001322 -0.000003993 -0.000004136 11 6 -0.000103868 -0.000093945 0.000051012 12 1 0.000013405 0.000009362 -0.000000692 13 1 -0.000003039 0.000002021 -0.000005439 14 6 -0.000099360 0.000084208 0.000044055 15 1 -0.000014262 -0.000002172 0.000010708 16 1 -0.000002708 -0.000001526 -0.000002346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115335 RMS 0.000039289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035986 RMS 0.000008209 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04370 0.00069 0.00514 0.00641 0.00649 Eigenvalues --- 0.00713 0.00931 0.01156 0.01215 0.01283 Eigenvalues --- 0.01380 0.01529 0.01562 0.01949 0.02058 Eigenvalues --- 0.02174 0.02212 0.02518 0.02989 0.03752 Eigenvalues --- 0.04012 0.04581 0.04680 0.05095 0.06792 Eigenvalues --- 0.06950 0.08290 0.09810 0.23989 0.24258 Eigenvalues --- 0.27974 0.28045 0.28143 0.28871 0.29734 Eigenvalues --- 0.30070 0.35054 0.35842 0.36886 0.47931 Eigenvalues --- 0.48021 0.68953 Eigenvectors required to have negative eigenvalues: R17 R4 R8 R21 D28 1 0.33973 0.33970 0.20135 0.20135 0.17513 D2 R19 R5 R18 R6 1 -0.17513 0.16110 0.16098 0.15434 0.15432 RFO step: Lambda0=1.949059362D-07 Lambda=-9.26564124D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020414 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08018 -0.00001 0.00000 -0.00003 -0.00003 2.08015 R2 2.07660 0.00001 0.00000 -0.00001 -0.00001 2.07659 R3 2.61152 0.00001 0.00000 -0.00018 -0.00018 2.61134 R4 4.00433 -0.00004 0.00000 0.00050 0.00050 4.00483 R5 4.51744 -0.00001 0.00000 0.00059 0.00059 4.51803 R6 4.53982 -0.00002 0.00000 -0.00042 -0.00042 4.53940 R7 4.47634 -0.00001 0.00000 -0.00006 -0.00006 4.47628 R8 4.86853 -0.00002 0.00000 0.00038 0.00038 4.86891 R9 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R10 2.64067 -0.00002 0.00000 0.00018 0.00018 2.64085 R11 5.12347 -0.00001 0.00000 0.00019 0.00019 5.12366 R12 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R13 2.61154 0.00001 0.00000 -0.00020 -0.00020 2.61134 R14 5.12384 -0.00002 0.00000 -0.00018 -0.00018 5.12366 R15 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R16 2.07661 0.00001 0.00000 -0.00002 -0.00002 2.07659 R17 4.00432 -0.00004 0.00000 0.00051 0.00051 4.00483 R18 4.53992 -0.00002 0.00000 -0.00052 -0.00052 4.53940 R19 4.51814 -0.00002 0.00000 -0.00011 -0.00011 4.51803 R20 4.47665 -0.00002 0.00000 -0.00037 -0.00037 4.47628 R21 4.86848 -0.00002 0.00000 0.00042 0.00042 4.86891 R22 2.07912 0.00001 0.00000 -0.00001 -0.00001 2.07911 R23 2.07801 0.00001 0.00000 0.00000 0.00000 2.07801 R24 2.61349 0.00004 0.00000 -0.00017 -0.00017 2.61333 R25 2.07804 0.00000 0.00000 -0.00003 -0.00003 2.07801 R26 2.07913 0.00000 0.00000 -0.00002 -0.00002 2.07911 A1 2.00263 0.00000 0.00000 0.00002 0.00002 2.00265 A2 2.11609 0.00000 0.00000 0.00006 0.00006 2.11615 A3 1.26915 0.00001 0.00000 -0.00030 -0.00030 1.26885 A4 2.01528 0.00001 0.00000 -0.00022 -0.00022 2.01506 A5 2.09432 -0.00001 0.00000 0.00006 0.00006 2.09438 A6 1.54178 0.00001 0.00000 0.00008 0.00008 1.54186 A7 1.47891 0.00000 0.00000 -0.00011 -0.00011 1.47880 A8 2.20907 0.00001 0.00000 -0.00015 -0.00015 2.20893 A9 1.56565 0.00000 0.00000 -0.00002 -0.00002 1.56563 A10 0.79623 0.00001 0.00000 0.00001 0.00001 0.79624 A11 2.08814 0.00000 0.00000 0.00006 0.00006 2.08820 A12 2.11507 0.00000 0.00000 0.00000 0.00000 2.11507 A13 2.06640 0.00000 0.00000 -0.00005 -0.00005 2.06635 A14 2.14581 0.00000 0.00000 -0.00006 -0.00006 2.14576 A15 1.56813 0.00001 0.00000 -0.00002 -0.00002 1.56811 A16 2.06643 0.00000 0.00000 -0.00008 -0.00008 2.06635 A17 2.11504 0.00000 0.00000 0.00003 0.00003 2.11507 A18 1.56815 0.00001 0.00000 -0.00004 -0.00004 1.56811 A19 2.08814 0.00000 0.00000 0.00006 0.00006 2.08820 A20 2.14588 0.00000 0.00000 -0.00012 -0.00012 2.14576 A21 2.11603 0.00000 0.00000 0.00012 0.00012 2.11615 A22 2.09430 -0.00001 0.00000 0.00009 0.00009 2.09438 A23 1.56610 0.00000 0.00000 -0.00047 -0.00047 1.56563 A24 2.20913 0.00001 0.00000 -0.00021 -0.00021 2.20893 A25 2.00257 0.00000 0.00000 0.00008 0.00008 2.00265 A26 2.01539 0.00001 0.00000 -0.00033 -0.00033 2.01506 A27 1.26909 0.00000 0.00000 -0.00024 -0.00024 1.26886 A28 1.47866 0.00000 0.00000 0.00014 0.00014 1.47880 A29 1.54207 0.00000 0.00000 -0.00021 -0.00021 1.54186 A30 0.79617 0.00001 0.00000 0.00007 0.00007 0.79624 A31 1.91890 -0.00001 0.00000 -0.00006 -0.00006 1.91884 A32 0.76359 0.00000 0.00000 -0.00004 -0.00004 0.76355 A33 0.87206 0.00000 0.00000 -0.00005 -0.00005 0.87201 A34 1.28713 0.00001 0.00000 -0.00002 -0.00002 1.28711 A35 2.05760 0.00001 0.00000 -0.00049 -0.00049 2.05711 A36 1.72154 -0.00001 0.00000 0.00007 0.00007 1.72161 A37 0.83731 0.00000 0.00000 -0.00007 -0.00007 0.83724 A38 1.37945 0.00001 0.00000 0.00017 0.00017 1.37962 A39 1.32983 0.00000 0.00000 -0.00046 -0.00046 1.32938 A40 2.34803 0.00000 0.00000 -0.00010 -0.00010 2.34793 A41 2.09767 0.00001 0.00000 0.00001 0.00001 2.09768 A42 1.41709 0.00000 0.00000 -0.00033 -0.00033 1.41675 A43 1.57360 -0.00001 0.00000 -0.00012 -0.00012 1.57348 A44 2.01188 0.00001 0.00000 0.00011 0.00011 2.01199 A45 2.09423 -0.00001 0.00000 0.00001 0.00001 2.09424 A46 2.09448 0.00000 0.00000 0.00007 0.00007 2.09455 A47 0.87198 0.00000 0.00000 0.00004 0.00004 0.87201 A48 0.83728 0.00000 0.00000 -0.00004 -0.00004 0.83724 A49 1.57330 0.00000 0.00000 0.00018 0.00018 1.57348 A50 1.41747 0.00000 0.00000 -0.00072 -0.00072 1.41675 A51 2.09795 0.00001 0.00000 -0.00027 -0.00027 2.09768 A52 1.91883 0.00000 0.00000 0.00002 0.00002 1.91884 A53 0.76356 0.00001 0.00000 -0.00001 -0.00001 0.76355 A54 1.72178 -0.00001 0.00000 -0.00018 -0.00018 1.72161 A55 2.05753 0.00001 0.00000 -0.00042 -0.00042 2.05711 A56 1.28724 0.00000 0.00000 -0.00012 -0.00012 1.28711 A57 2.34793 0.00000 0.00000 0.00000 0.00000 2.34793 A58 1.32966 0.00000 0.00000 -0.00028 -0.00028 1.32938 A59 1.38006 0.00000 0.00000 -0.00043 -0.00043 1.37962 A60 2.09443 0.00000 0.00000 0.00012 0.00012 2.09455 A61 2.09411 0.00000 0.00000 0.00013 0.00013 2.09424 A62 2.01191 0.00000 0.00000 0.00008 0.00008 2.01199 D1 -2.71610 0.00001 0.00000 -0.00041 -0.00041 -2.71651 D2 0.60463 0.00001 0.00000 -0.00044 -0.00044 0.60419 D3 0.01124 -0.00001 0.00000 -0.00001 -0.00001 0.01123 D4 -2.95122 -0.00001 0.00000 -0.00003 -0.00003 -2.95126 D5 1.97890 0.00000 0.00000 0.00004 0.00004 1.97895 D6 -0.98356 0.00000 0.00000 0.00002 0.00002 -0.98353 D7 1.47290 -0.00001 0.00000 -0.00015 -0.00015 1.47275 D8 -1.48956 -0.00001 0.00000 -0.00017 -0.00017 -1.48973 D9 2.96459 0.00000 0.00000 0.00008 0.00008 2.96467 D10 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D11 0.72902 0.00000 0.00000 0.00029 0.00029 0.72931 D12 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D13 -2.96465 0.00000 0.00000 -0.00002 -0.00002 -2.96467 D14 -2.23561 -0.00001 0.00000 0.00025 0.00025 -2.23536 D15 2.23542 0.00001 0.00000 -0.00006 -0.00006 2.23536 D16 -0.72918 0.00000 0.00000 -0.00013 -0.00013 -0.72931 D17 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D18 -2.34589 0.00000 0.00000 -0.00019 -0.00019 -2.34609 D19 -1.31367 0.00000 0.00000 -0.00019 -0.00019 -1.31386 D20 -1.92229 0.00000 0.00000 -0.00046 -0.00046 -1.92275 D21 0.07060 0.00001 0.00000 -0.00052 -0.00052 0.07008 D22 2.17148 0.00000 0.00000 -0.00039 -0.00039 2.17109 D23 1.76609 0.00000 0.00000 -0.00009 -0.00009 1.76601 D24 2.79832 0.00000 0.00000 -0.00009 -0.00009 2.79824 D25 2.18970 -0.00001 0.00000 -0.00035 -0.00035 2.18935 D26 -2.10060 0.00000 0.00000 -0.00041 -0.00041 -2.10101 D27 0.00028 0.00000 0.00000 -0.00029 -0.00029 0.00000 D28 -0.60501 -0.00001 0.00000 0.00083 0.00083 -0.60419 D29 2.95123 0.00001 0.00000 0.00003 0.00003 2.95126 D30 1.48959 0.00001 0.00000 0.00014 0.00014 1.48973 D31 0.98308 0.00000 0.00000 0.00045 0.00045 0.98354 D32 2.71574 -0.00001 0.00000 0.00077 0.00077 2.71651 D33 -0.01120 0.00001 0.00000 -0.00002 -0.00002 -0.01123 D34 -1.47284 0.00000 0.00000 0.00009 0.00009 -1.47275 D35 -1.97935 0.00000 0.00000 0.00040 0.00040 -1.97895 D36 -1.76612 0.00000 0.00000 0.00011 0.00011 -1.76601 D37 -2.79836 0.00000 0.00000 0.00013 0.00013 -2.79824 D38 0.00028 0.00000 0.00000 -0.00029 -0.00029 0.00000 D39 2.10114 0.00000 0.00000 -0.00013 -0.00013 2.10101 D40 -2.18889 0.00000 0.00000 -0.00047 -0.00047 -2.18935 D41 2.34579 0.00000 0.00000 0.00030 0.00030 2.34609 D42 1.31355 0.00000 0.00000 0.00032 0.00032 1.31386 D43 -2.17099 0.00000 0.00000 -0.00010 -0.00010 -2.17109 D44 -0.07014 0.00000 0.00000 0.00006 0.00006 -0.07008 D45 1.92302 0.00000 0.00000 -0.00028 -0.00028 1.92274 D46 -0.40681 0.00000 0.00000 0.00028 0.00028 -0.40653 D47 -0.00043 0.00000 0.00000 0.00043 0.00043 0.00000 D48 0.45596 0.00000 0.00000 0.00038 0.00038 0.45633 D49 -0.04885 0.00000 0.00000 0.00070 0.00070 -0.04815 D50 -1.80179 0.00000 0.00000 0.00102 0.00102 -1.80077 D51 1.78548 0.00000 0.00000 0.00014 0.00014 1.78562 D52 -0.86309 0.00000 0.00000 0.00023 0.00023 -0.86286 D53 -0.45671 0.00000 0.00000 0.00038 0.00038 -0.45633 D54 -0.00032 0.00000 0.00000 0.00032 0.00032 0.00000 D55 -0.50513 0.00000 0.00000 0.00065 0.00065 -0.50448 D56 -2.25807 0.00000 0.00000 0.00097 0.00097 -2.25710 D57 1.32920 0.00000 0.00000 0.00008 0.00008 1.32929 D58 -0.35879 0.00000 0.00000 0.00042 0.00042 -0.35838 D59 0.04758 0.00000 0.00000 0.00057 0.00057 0.04815 D60 0.50397 0.00000 0.00000 0.00051 0.00051 0.50448 D61 -0.00083 0.00000 0.00000 0.00083 0.00083 0.00000 D62 -1.75378 0.00000 0.00000 0.00115 0.00115 -1.75262 D63 1.83350 0.00000 0.00000 0.00027 0.00027 1.83377 D64 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D65 0.40623 0.00000 0.00000 0.00030 0.00030 0.40653 D66 0.86262 0.00000 0.00000 0.00024 0.00024 0.86286 D67 0.35781 0.00000 0.00000 0.00056 0.00056 0.35838 D68 -1.39513 0.00000 0.00000 0.00088 0.00088 -1.39424 D69 2.19215 0.00001 0.00000 0.00000 0.00000 2.19215 D70 -2.19236 -0.00001 0.00000 0.00021 0.00021 -2.19215 D71 -1.78598 0.00000 0.00000 0.00036 0.00036 -1.78562 D72 -1.32959 0.00000 0.00000 0.00031 0.00031 -1.32929 D73 -1.83440 -0.00001 0.00000 0.00063 0.00063 -1.83377 D74 2.69585 -0.00001 0.00000 0.00095 0.00095 2.69679 D75 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D76 1.39456 0.00000 0.00000 -0.00031 -0.00031 1.39425 D77 1.80093 0.00000 0.00000 -0.00016 -0.00016 1.80077 D78 2.25732 0.00000 0.00000 -0.00022 -0.00022 2.25711 D79 1.75252 0.00000 0.00000 0.00010 0.00010 1.75262 D80 -0.00042 0.00000 0.00000 0.00042 0.00042 0.00000 D81 -2.69633 0.00001 0.00000 -0.00046 -0.00046 -2.69679 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001439 0.001800 YES RMS Displacement 0.000204 0.001200 YES Predicted change in Energy= 5.112520D-08 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) 1.382 -DE/DX = 0.0 ! ! R4 R(1,11) 2.119 -DE/DX = 0.0 ! ! R5 R(1,12) 2.3905 -DE/DX = 0.0 ! ! R6 R(1,13) 2.4024 -DE/DX = 0.0 ! ! R7 R(2,11) 2.3688 -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) 1.3974 -DE/DX = 0.0 ! ! R11 R(4,11) 2.7112 -DE/DX = 0.0 ! ! R12 R(6,7) 1.1018 -DE/DX = 0.0 ! ! R13 R(6,8) 1.382 -DE/DX = 0.0 ! ! R14 R(6,14) 2.7114 -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) 2.119 -DE/DX = 0.0 ! ! R18 R(8,15) 2.4024 -DE/DX = 0.0 ! ! R19 R(8,16) 2.3909 -DE/DX = 0.0 ! ! R20 R(9,14) 2.3689 -DE/DX = 0.0 ! ! R21 R(10,14) 2.5763 -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) 1.383 -DE/DX = 0.0 ! ! R25 R(14,15) 1.0997 -DE/DX = 0.0 ! ! R26 R(14,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.7421 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.243 -DE/DX = 0.0 ! ! A3 A(2,1,12) 72.717 -DE/DX = 0.0 ! ! A4 A(2,1,13) 115.4673 -DE/DX = 0.0 ! ! A5 A(3,1,4) 119.9955 -DE/DX = 0.0 ! ! A6 A(3,1,12) 88.3376 -DE/DX = 0.0 ! ! A7 A(3,1,13) 84.7354 -DE/DX = 0.0 ! ! A8 A(4,1,12) 126.5706 -DE/DX = 0.0 ! ! A9 A(4,1,13) 89.7051 -DE/DX = 0.0 ! ! A10 A(12,1,13) 45.6205 -DE/DX = 0.0 ! ! A11 A(1,4,5) 119.6417 -DE/DX = 0.0 ! ! A12 A(1,4,6) 121.1846 -DE/DX = 0.0 ! ! A13 A(5,4,6) 118.3959 -DE/DX = 0.0 ! ! A14 A(5,4,11) 122.9461 -DE/DX = 0.0 ! ! A15 A(6,4,11) 89.8475 -DE/DX = 0.0 ! ! A16 A(4,6,7) 118.3976 -DE/DX = 0.0 ! ! A17 A(4,6,8) 121.1828 -DE/DX = 0.0 ! ! A18 A(4,6,14) 89.8486 -DE/DX = 0.0 ! ! A19 A(7,6,8) 119.6415 -DE/DX = 0.0 ! ! A20 A(7,6,14) 122.9496 -DE/DX = 0.0 ! ! A21 A(6,8,9) 121.2397 -DE/DX = 0.0 ! ! A22 A(6,8,10) 119.9943 -DE/DX = 0.0 ! ! A23 A(6,8,15) 89.7309 -DE/DX = 0.0 ! ! A24 A(6,8,16) 126.574 -DE/DX = 0.0 ! ! A25 A(9,8,10) 114.7388 -DE/DX = 0.0 ! ! A26 A(9,8,15) 115.4733 -DE/DX = 0.0 ! ! A27 A(9,8,16) 72.7138 -DE/DX = 0.0 ! ! A28 A(10,8,15) 84.721 -DE/DX = 0.0 ! ! A29 A(10,8,16) 88.354 -DE/DX = 0.0 ! ! A30 A(15,8,16) 45.6173 -DE/DX = 0.0 ! ! A31 A(1,11,14) 109.9448 -DE/DX = 0.0 ! ! A32 A(2,11,3) 43.7506 -DE/DX = 0.0 ! ! A33 A(2,11,4) 49.9654 -DE/DX = 0.0 ! ! A34 A(2,11,12) 73.7473 -DE/DX = 0.0 ! ! A35 A(2,11,13) 117.8916 -DE/DX = 0.0 ! ! A36 A(2,11,14) 98.6368 -DE/DX = 0.0 ! ! A37 A(3,11,4) 47.9743 -DE/DX = 0.0 ! ! A38 A(3,11,12) 79.0369 -DE/DX = 0.0 ! ! A39 A(3,11,13) 76.1939 -DE/DX = 0.0 ! ! A40 A(3,11,14) 134.5321 -DE/DX = 0.0 ! ! A41 A(4,11,12) 120.1877 -DE/DX = 0.0 ! ! A42 A(4,11,13) 81.193 -DE/DX = 0.0 ! ! A43 A(4,11,14) 90.1605 -DE/DX = 0.0 ! ! A44 A(12,11,13) 115.2722 -DE/DX = 0.0 ! ! A45 A(12,11,14) 119.9905 -DE/DX = 0.0 ! ! A46 A(13,11,14) 120.005 -DE/DX = 0.0 ! ! A47 A(6,14,9) 49.9605 -DE/DX = 0.0 ! ! A48 A(6,14,10) 47.9725 -DE/DX = 0.0 ! ! A49 A(6,14,11) 90.1434 -DE/DX = 0.0 ! ! A50 A(6,14,15) 81.2152 -DE/DX = 0.0 ! ! A51 A(6,14,16) 120.2038 -DE/DX = 0.0 ! ! A52 A(8,14,11) 109.9406 -DE/DX = 0.0 ! ! A53 A(9,14,10) 43.7487 -DE/DX = 0.0 ! ! A54 A(9,14,11) 98.651 -DE/DX = 0.0 ! ! A55 A(9,14,15) 117.888 -DE/DX = 0.0 ! ! A56 A(9,14,16) 73.7534 -DE/DX = 0.0 ! ! A57 A(10,14,11) 134.5266 -DE/DX = 0.0 ! ! A58 A(10,14,15) 76.184 -DE/DX = 0.0 ! ! A59 A(10,14,16) 79.0714 -DE/DX = 0.0 ! ! A60 A(11,14,15) 120.002 -DE/DX = 0.0 ! ! A61 A(11,14,16) 119.9834 -DE/DX = 0.0 ! ! A62 A(15,14,16) 115.2739 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -155.621 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 34.6426 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.644 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -169.0925 -DE/DX = 0.0 ! ! D5 D(12,1,4,5) 113.3829 -DE/DX = 0.0 ! ! D6 D(12,1,4,6) -56.3536 -DE/DX = 0.0 ! ! D7 D(13,1,4,5) 84.3911 -DE/DX = 0.0 ! ! D8 D(13,1,4,6) -85.3454 -DE/DX = 0.0 ! ! D9 D(1,4,6,7) 169.8582 -DE/DX = 0.0 ! ! D10 D(1,4,6,8) -0.0009 -DE/DX = 0.0 ! ! D11 D(1,4,6,14) 41.7698 -DE/DX = 0.0 ! ! D12 D(5,4,6,7) -0.0026 -DE/DX = 0.0 ! ! D13 D(5,4,6,8) -169.8617 -DE/DX = 0.0 ! ! D14 D(5,4,6,14) -128.091 -DE/DX = 0.0 ! ! D15 D(11,4,6,7) 128.0801 -DE/DX = 0.0 ! ! D16 D(11,4,6,8) -41.779 -DE/DX = 0.0 ! ! D17 D(11,4,6,14) -0.0083 -DE/DX = 0.0 ! ! D18 D(5,4,11,2) -134.4098 -DE/DX = 0.0 ! ! D19 D(5,4,11,3) -75.2676 -DE/DX = 0.0 ! ! D20 D(5,4,11,12) -110.1388 -DE/DX = 0.0 ! ! D21 D(5,4,11,13) 4.0449 -DE/DX = 0.0 ! ! D22 D(5,4,11,14) 124.4168 -DE/DX = 0.0 ! ! D23 D(6,4,11,2) 101.1897 -DE/DX = 0.0 ! ! D24 D(6,4,11,3) 160.332 -DE/DX = 0.0 ! ! D25 D(6,4,11,12) 125.4607 -DE/DX = 0.0 ! ! D26 D(6,4,11,13) -120.3555 -DE/DX = 0.0 ! ! D27 D(6,4,11,14) 0.0163 -DE/DX = 0.0 ! ! D28 D(4,6,8,9) -34.6648 -DE/DX = 0.0 ! ! D29 D(4,6,8,10) 169.0929 -DE/DX = 0.0 ! ! D30 D(4,6,8,15) 85.3474 -DE/DX = 0.0 ! ! D31 D(4,6,8,16) 56.3265 -DE/DX = 0.0 ! ! D32 D(7,6,8,9) 155.6003 -DE/DX = 0.0 ! ! D33 D(7,6,8,10) -0.642 -DE/DX = 0.0 ! ! D34 D(7,6,8,15) -84.3875 -DE/DX = 0.0 ! ! D35 D(7,6,8,16) -113.4084 -DE/DX = 0.0 ! ! D36 D(4,6,14,9) -101.1913 -DE/DX = 0.0 ! ! D37 D(4,6,14,10) -160.3343 -DE/DX = 0.0 ! ! D38 D(4,6,14,11) 0.0163 -DE/DX = 0.0 ! ! D39 D(4,6,14,15) 120.3863 -DE/DX = 0.0 ! ! D40 D(4,6,14,16) -125.4139 -DE/DX = 0.0 ! ! D41 D(7,6,14,9) 134.4036 -DE/DX = 0.0 ! ! D42 D(7,6,14,10) 75.2607 -DE/DX = 0.0 ! ! D43 D(7,6,14,11) -124.3887 -DE/DX = 0.0 ! ! D44 D(7,6,14,15) -4.0188 -DE/DX = 0.0 ! ! D45 D(7,6,14,16) 110.1811 -DE/DX = 0.0 ! ! D46 D(1,11,14,6) -23.3084 -DE/DX = 0.0 ! ! D47 D(1,11,14,8) -0.0247 -DE/DX = 0.0 ! ! D48 D(1,11,14,9) 26.1243 -DE/DX = 0.0 ! ! D49 D(1,11,14,10) -2.7987 -DE/DX = 0.0 ! ! D50 D(1,11,14,15) -103.235 -DE/DX = 0.0 ! ! D51 D(1,11,14,16) 102.3007 -DE/DX = 0.0 ! ! D52 D(2,11,14,6) -49.4513 -DE/DX = 0.0 ! ! D53 D(2,11,14,8) -26.1677 -DE/DX = 0.0 ! ! D54 D(2,11,14,9) -0.0186 -DE/DX = 0.0 ! ! D55 D(2,11,14,10) -28.9417 -DE/DX = 0.0 ! ! D56 D(2,11,14,15) -129.3779 -DE/DX = 0.0 ! ! D57 D(2,11,14,16) 76.1578 -DE/DX = 0.0 ! ! D58 D(3,11,14,6) -20.5573 -DE/DX = 0.0 ! ! D59 D(3,11,14,8) 2.7263 -DE/DX = 0.0 ! ! D60 D(3,11,14,9) 28.8754 -DE/DX = 0.0 ! ! D61 D(3,11,14,10) -0.0477 -DE/DX = 0.0 ! ! D62 D(3,11,14,15) -100.4839 -DE/DX = 0.0 ! ! D63 D(3,11,14,16) 105.0518 -DE/DX = 0.0 ! ! D64 D(4,11,14,6) -0.0084 -DE/DX = 0.0 ! ! D65 D(4,11,14,8) 23.2753 -DE/DX = 0.0 ! ! D66 D(4,11,14,9) 49.4243 -DE/DX = 0.0 ! ! D67 D(4,11,14,10) 20.5013 -DE/DX = 0.0 ! ! D68 D(4,11,14,15) -79.935 -DE/DX = 0.0 ! ! D69 D(4,11,14,16) 125.6007 -DE/DX = 0.0 ! ! D70 D(12,11,14,6) -125.6129 -DE/DX = 0.0 ! ! D71 D(12,11,14,8) -102.3292 -DE/DX = 0.0 ! ! D72 D(12,11,14,9) -76.1801 -DE/DX = 0.0 ! ! D73 D(12,11,14,10) -105.1032 -DE/DX = 0.0 ! ! D74 D(12,11,14,15) 154.4606 -DE/DX = 0.0 ! ! D75 D(12,11,14,16) -0.0037 -DE/DX = 0.0 ! ! D76 D(13,11,14,6) 79.9023 -DE/DX = 0.0 ! ! D77 D(13,11,14,8) 103.186 -DE/DX = 0.0 ! ! D78 D(13,11,14,9) 129.335 -DE/DX = 0.0 ! ! D79 D(13,11,14,10) 100.412 -DE/DX = 0.0 ! ! D80 D(13,11,14,15) -0.0243 -DE/DX = 0.0 ! ! D81 D(13,11,14,16) -154.4886 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.384107 -1.414092 0.512281 2 1 0 -0.089774 -1.047361 1.507570 3 1 0 -0.273085 -2.498086 0.370193 4 6 0 -1.255439 -0.698244 -0.286562 5 1 0 -1.843762 -1.222069 -1.056981 6 6 0 -1.254917 0.699139 -0.286650 7 1 0 -1.842803 1.223332 -1.057148 8 6 0 -0.383039 1.414406 0.512136 9 1 0 -0.089328 1.047686 1.507594 10 1 0 -0.271201 2.498305 0.369922 11 6 0 1.455561 -0.692037 -0.252198 12 1 0 2.000190 -1.242443 0.529420 13 1 0 1.300356 -1.241648 -1.191897 14 6 0 1.456266 0.690965 -0.251889 15 1 0 1.302013 1.241113 -1.191452 16 1 0 2.001446 1.240352 0.530069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100784 0.000000 3 H 1.098889 1.852521 0.000000 4 C 1.381958 2.167848 2.153085 0.000000 5 H 2.151755 3.111899 2.476302 1.101845 0.000000 6 C 2.421229 2.761711 3.408473 1.397384 2.152019 7 H 3.398074 3.847978 4.283722 2.152035 2.445401 8 C 2.828498 2.671552 3.916610 2.421217 3.398064 9 H 2.671684 2.095047 3.728263 2.761717 3.847970 10 H 3.916614 3.728124 4.996392 3.408463 4.283711 11 C 2.119002 2.368776 2.576315 2.711225 3.437170 12 H 2.390528 2.315768 2.601878 3.400161 4.158491 13 H 2.402369 3.042587 2.548427 2.765323 3.147072 14 C 2.898653 2.916798 3.680718 3.047039 3.898468 15 H 3.577124 3.802486 4.347560 3.334740 3.997655 16 H 3.568929 3.249975 4.378924 3.877156 4.834032 6 7 8 9 10 6 C 0.000000 7 H 1.101842 0.000000 8 C 1.381969 2.151760 0.000000 9 H 2.167809 3.111821 1.100766 0.000000 10 H 2.153087 2.476291 1.098895 1.852477 0.000000 11 C 3.046843 3.898178 2.898579 2.917222 3.680628 12 H 3.877039 4.833822 3.569163 3.250784 4.379253 13 H 3.333999 3.996716 3.576615 3.802569 4.346991 14 C 2.711419 3.437399 2.118997 2.368943 2.576291 15 H 2.765917 3.147733 2.402425 3.042711 2.548220 16 H 3.400566 4.159063 2.390897 2.316033 2.602503 11 12 13 14 15 11 C 0.000000 12 H 1.100224 0.000000 13 H 1.099635 1.858145 0.000000 14 C 1.383002 2.155078 2.154743 0.000000 15 H 2.154726 3.101113 2.482762 1.099652 0.000000 16 H 2.155008 2.482795 3.101133 1.100231 1.858182 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 -0.384107 -1.414092 0.512281 2 1 0 -0.089774 -1.047361 1.507570 3 1 0 -0.273085 -2.498086 0.370193 4 6 0 -1.255439 -0.698244 -0.286562 5 1 0 -1.843762 -1.222069 -1.056981 6 6 0 -1.254917 0.699139 -0.286650 7 1 0 -1.842803 1.223332 -1.057148 8 6 0 -0.383039 1.414406 0.512136 9 1 0 -0.089328 1.047686 1.507594 10 1 0 -0.271201 2.498305 0.369922 11 6 0 1.455561 -0.692037 -0.252198 12 1 0 2.000190 -1.242443 0.529420 13 1 0 1.300356 -1.241648 -1.191897 14 6 0 1.456266 0.690965 -0.251889 15 1 0 1.302013 1.241113 -1.191452 16 1 0 2.001446 1.240352 0.530069 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765104 3.8583877 2.4541256 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -957.4280 -0.0202 -0.0133 -0.0032 3.2273 6.1274 Low frequencies --- 7.2464 147.3272 246.4974 ****** 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 -- -957.4280 147.3270 246.4974 Red. masses -- 6.2227 1.9525 4.8615 Frc consts -- 3.3608 0.0250 0.1740 IR Inten -- 5.5850 0.2694 0.3405 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 0.02 -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 -0.02 -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 -- 272.4541 389.6056 422.2939 Red. masses -- 2.8214 2.8252 2.0659 Frc consts -- 0.1234 0.2527 0.2171 IR Inten -- 0.4625 0.0434 2.5003 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 -- 505.7723 629.6846 685.5973 Red. masses -- 3.5533 2.0820 1.0991 Frc consts -- 0.5355 0.4864 0.3044 IR Inten -- 0.8398 0.5565 1.3054 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.08 0.01 -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 0.06 -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 -- 729.6813 816.8652 876.4778 Red. masses -- 1.1439 1.2525 1.0229 Frc consts -- 0.3589 0.4924 0.4630 IR Inten -- 20.2531 0.3650 0.3638 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 -0.01 -0.02 -0.02 0.04 -0.03 -0.04 0.23 0.42 0.13 13 1 0.00 0.01 -0.02 0.04 0.02 -0.03 -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 0.00 -0.01 -0.02 -0.04 0.02 0.04 -0.09 0.42 0.26 16 1 -0.01 0.02 -0.02 -0.04 -0.03 0.04 0.23 -0.42 0.13 13 14 15 A A A Frequencies -- 916.0479 923.1576 938.3116 Red. masses -- 1.2167 1.1512 1.0719 Frc consts -- 0.6016 0.5780 0.5561 IR Inten -- 2.4093 29.1064 0.9489 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.05 -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 -0.05 -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 -0.28 -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 -0.28 0.05 0.13 -0.08 -0.01 0.05 -0.42 0.03 0.22 16 17 18 A A A Frequencies -- 984.3353 992.5258 1046.3982 Red. masses -- 1.4583 1.2843 1.0830 Frc consts -- 0.8325 0.7454 0.6986 IR Inten -- 4.6537 2.4826 1.3887 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 0.27 -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 -0.02 12 1 0.01 0.02 0.00 0.12 0.03 -0.05 -0.32 -0.07 0.17 13 1 0.04 0.00 0.00 0.07 0.01 -0.03 -0.26 -0.12 0.11 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 -0.11 16 1 -0.01 0.02 0.00 0.12 -0.03 -0.06 0.32 -0.07 -0.17 19 20 21 A A A Frequencies -- 1088.5314 1100.6242 1101.1490 Red. masses -- 1.5754 1.2070 1.3596 Frc consts -- 1.0998 0.8615 0.9713 IR Inten -- 0.1016 35.0407 0.0581 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 0.23 -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 0.30 0.09 -0.15 -0.28 -0.10 0.14 13 1 -0.19 -0.01 0.04 0.34 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 -- 1170.6421 1208.3235 1267.9862 Red. masses -- 1.4778 1.1967 1.1693 Frc consts -- 1.1932 1.0294 1.1077 IR Inten -- 0.0802 0.2400 0.4082 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 -- 1353.5872 1370.8048 1393.0634 Red. masses -- 1.1977 1.2480 1.1027 Frc consts -- 1.2929 1.3817 1.2608 IR Inten -- 0.0220 0.4073 0.7265 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 0.17 0.12 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 0.17 -0.12 28 29 30 A A A Frequencies -- 1395.6027 1484.0090 1540.5027 Red. masses -- 1.1157 1.8375 3.7923 Frc consts -- 1.2803 2.3842 5.3025 IR Inten -- 0.2960 0.9697 3.6789 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 0.03 -0.01 2 1 -0.08 0.17 -0.04 -0.02 0.42 -0.07 -0.19 -0.02 0.08 3 1 -0.10 0.01 -0.17 -0.20 -0.03 -0.43 -0.22 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 -0.12 -0.12 0.05 -0.06 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 -0.12 -0.12 -0.05 -0.06 8 6 -0.01 -0.01 -0.01 0.08 0.08 0.11 0.06 -0.03 -0.01 9 1 0.08 0.17 0.04 -0.03 -0.42 -0.07 -0.19 0.02 0.08 10 1 0.10 0.01 0.17 -0.20 0.03 -0.43 -0.22 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 -- 1689.4372 1720.3689 3144.5919 Red. masses -- 6.6493 8.8683 1.0978 Frc consts -- 11.1818 15.4645 6.3961 IR Inten -- 3.8912 0.0643 0.0032 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -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 -0.20 -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 0.16 10 1 0.04 -0.16 0.16 0.08 0.10 0.03 -0.01 -0.08 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 -0.03 -0.02 -0.13 0.03 -0.14 -0.25 -0.26 -0.34 34 35 36 A A A Frequencies -- 3149.1319 3150.6117 3174.1247 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3909 6.3832 6.5807 IR Inten -- 3.0262 0.7810 7.6585 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 0.13 0.15 0.44 0.00 0.00 -0.01 3 1 -0.04 0.31 0.02 -0.04 0.27 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 -0.18 -0.16 -0.24 0.04 0.03 0.05 6 6 0.01 -0.01 0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 7 1 -0.13 0.12 -0.17 0.19 -0.17 0.24 0.03 -0.03 0.04 8 6 -0.01 0.04 -0.04 0.01 -0.04 0.04 0.00 0.00 0.00 9 1 0.16 -0.18 0.51 -0.14 0.16 -0.47 0.00 0.00 -0.02 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 0.02 -0.03 0.08 -0.09 0.11 -0.28 0.30 -0.40 13 1 0.00 -0.01 -0.02 0.02 0.08 0.12 -0.05 -0.22 -0.33 14 6 0.00 0.00 0.01 0.01 0.00 0.02 0.03 0.01 0.06 15 1 0.00 0.02 -0.03 -0.02 0.08 -0.12 -0.05 0.22 -0.33 16 1 -0.03 -0.03 -0.04 -0.08 -0.08 -0.11 -0.28 -0.30 -0.40 37 38 39 A A A Frequencies -- 3174.5702 3183.4433 3187.1777 Red. masses -- 1.0850 1.0858 1.0507 Frc consts -- 6.4426 6.4832 6.2884 IR Inten -- 12.4057 42.1848 18.2782 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 -0.42 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 -0.01 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 -0.01 0.01 0.05 -0.05 0.07 -0.19 0.18 -0.29 13 1 0.00 0.02 0.03 -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 -0.02 -0.01 0.02 -0.05 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 -- 3195.8507 3197.8100 3198.5065 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3290 6.3560 6.3318 IR Inten -- 2.1563 4.3980 40.6491 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 0.46 0.07 -0.06 0.60 0.09 0.04 -0.37 -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 -0.10 0.25 -0.08 0.13 -0.29 -0.06 0.09 -0.21 10 1 0.05 0.46 -0.07 -0.07 -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 0.00 12 1 0.14 -0.14 0.21 -0.04 0.04 -0.06 0.18 -0.18 0.27 13 1 -0.05 -0.17 -0.29 0.01 0.03 0.05 -0.06 -0.19 -0.34 14 6 0.01 0.03 -0.01 0.00 0.01 0.00 0.01 0.03 0.00 15 1 0.05 -0.16 0.29 0.01 -0.03 0.05 0.06 -0.19 0.34 16 1 -0.14 -0.14 -0.21 -0.04 -0.04 -0.06 -0.18 -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 -- 412.36991 467.74491 735.39074 X 0.99964 0.00017 0.02691 Y -0.00017 1.00000 -0.00001 Z -0.02691 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18517 0.11778 Rotational constants (GHZ): 4.37651 3.85839 2.45413 1 imaginary frequencies ignored. Zero-point vibrational energy 371820.2 (Joules/Mol) 88.86716 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.97 354.65 392.00 560.55 607.59 (Kelvin) 727.69 905.97 986.42 1049.85 1175.29 1261.05 1317.99 1328.22 1350.02 1416.24 1428.02 1505.53 1566.15 1583.55 1584.31 1684.29 1738.51 1824.35 1947.51 1972.28 2004.31 2007.96 2135.16 2216.44 2430.72 2475.22 4524.36 4530.89 4533.02 4566.85 4567.49 4580.26 4585.63 4598.11 4600.93 4601.93 Zero-point correction= 0.141619 (Hartree/Particle) Thermal correction to Energy= 0.147796 Thermal correction to Enthalpy= 0.148740 Thermal correction to Gibbs Free Energy= 0.112359 Sum of electronic and zero-point Energies= 0.253273 Sum of electronic and thermal Energies= 0.259450 Sum of electronic and thermal Enthalpies= 0.260395 Sum of electronic and thermal Free Energies= 0.224014 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.743 23.885 76.570 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.966 17.924 10.988 Vibration 1 0.617 1.906 2.706 Vibration 2 0.661 1.769 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.002 Vibration 5 0.785 1.422 0.884 Vibration 6 0.861 1.237 0.644 Q Log10(Q) Ln(Q) Total Bot 0.208253D-51 -51.681410 -119.000843 Total V=0 0.287471D+14 13.458594 30.989557 Vib (Bot) 0.528493D-64 -64.276960 -148.003171 Vib (Bot) 1 0.137737D+01 0.139051 0.320178 Vib (Bot) 2 0.793086D+00 -0.100680 -0.231823 Vib (Bot) 3 0.708446D+00 -0.149693 -0.344682 Vib (Bot) 4 0.460932D+00 -0.336363 -0.774504 Vib (Bot) 5 0.415069D+00 -0.381880 -0.879310 Vib (Bot) 6 0.323286D+00 -0.490413 -1.129217 Vib (V=0) 0.729530D+01 0.863043 1.987230 Vib (V=0) 1 0.196532D+01 0.293433 0.675654 Vib (V=0) 2 0.143754D+01 0.157621 0.362935 Vib (V=0) 3 0.136712D+01 0.135806 0.312706 Vib (V=0) 4 0.118004D+01 0.071898 0.165551 Vib (V=0) 5 0.114983D+01 0.060635 0.139616 Vib (V=0) 6 0.109541D+01 0.039577 0.091129 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134820D+06 5.129754 11.811694 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115335 0.000045444 -0.000032978 2 1 -0.000013858 -0.000002024 -0.000005782 3 1 -0.000002022 0.000001857 -0.000000385 4 6 -0.000007881 0.000025310 -0.000011193 5 1 -0.000002411 -0.000001137 0.000004397 6 6 0.000009486 -0.000023396 -0.000009684 7 1 -0.000002311 -0.000000576 0.000002181 8 6 0.000107093 -0.000031249 -0.000038210 9 1 0.000005078 -0.000008186 -0.000001509 10 1 0.000001322 -0.000003993 -0.000004136 11 6 -0.000103868 -0.000093945 0.000051012 12 1 0.000013405 0.000009362 -0.000000692 13 1 -0.000003039 0.000002021 -0.000005439 14 6 -0.000099360 0.000084208 0.000044055 15 1 -0.000014262 -0.000002172 0.000010708 16 1 -0.000002708 -0.000001526 -0.000002346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115335 RMS 0.000039289 1|1|UNPC-CHWS-277|Freq|RAM1|ZDO|C6H10|GJS09|10-Nov-2011|0||# opt=(calc all,ts,modredundant,noeigen) freq am1 geom=connectivity||Title Card Re quired||0,1|C,-0.38410664,-1.41409205,0.51228078|H,-0.08977419,-1.0473 6064,1.50757022|H,-0.27308476,-2.49808602,0.37019304|C,-1.25543883,-0. 69824432,-0.28656151|H,-1.84376171,-1.22206886,-1.05698096|C,-1.254917 47,0.69913915,-0.28665029|H,-1.84280311,1.22333215,-1.05714811|C,-0.38 303948,1.41440609,0.51213625|H,-0.08932759,1.04768611,1.50759407|H,-0. 27120134,2.49830522,0.36992223|C,1.45556098,-0.69203706,-0.2521978|H,2 .00018975,-1.24244281,0.52942036|H,1.30035624,-1.24164841,-1.19189739| C,1.45626601,0.69096456,-0.25188931|H,1.3020132,1.24111281,-1.19145165 |H,2.00144611,1.24035224,0.53006947||Version=IA32W-G09RevB.01|State=1- A|HF=0.1116546|RMSD=6.710e-009|RMSF=3.929e-005|ZeroPoint=0.1416188|The rmal=0.1477957|Dipole=0.2150081,-0.0001557,0.0497346|DipoleDeriv=-0.00 37736,-0.0285584,-0.0367571,0.0096102,-0.0430271,-0.0024474,-0.0504672 ,-0.0550255,-0.0516032,0.06236,-0.0148403,-0.0049486,0.0090689,-0.0125 307,0.013788,-0.0148626,-0.0462836,0.0847404,0.060658,-0.026188,-0.026 22,0.0126421,0.1122025,-0.02605,-0.0143095,0.0237902,0.0289067,-0.2159 949,-0.1232374,0.1022909,0.0264898,-0.1391593,-0.0570693,0.040458,0.10 08224,-0.151311,0.1404089,0.0412488,-0.0132092,0.0422143,0.0594412,0.0 252088,0.0012865,0.0228873,0.1047201,-0.2160961,0.1232358,0.1023879,-0 .0264363,-0.1393478,0.0569764,0.0403916,-0.1008484,-0.1513061,0.140357 4,-0.0413209,-0.0132348,-0.0422854,0.0595101,-0.025192,0.0012757,-0.02 28762,0.1047244,-0.0035903,0.028463,-0.0367983,-0.0097134,-0.0429814,0 .0025035,-0.0505229,0.0550547,-0.0515458,0.0623504,0.0147916,-0.004955 7,-0.0091302,-0.0125407,-0.0137672,-0.0148142,0.046295,0.0847048,0.060 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0.00000819,0.00000151,-0.00000132,0.00000399,0.00000414,0.00010387,0.0 0009394,-0.00005101,-0.00001341,-0.00000936,0.00000069,0.00000304,-0.0 0000202,0.00000544,0.00009936,-0.00008421,-0.00004406,0.00001426,0.000 00217,-0.00001071,0.00000271,0.00000153,0.00000235|||@ IF YOU WISH TO UNDERSTAND THE FRAGRANCE OF THE ROSE, OR THE TENACITY OF THE OAK; IF YOU ARE NOT SATISFIED UNTIL YOU KNOW THE SECRET PATHS BY WHICH THE SUNSHINE AND THE AIR ACHIEVE THESE WONDERS; IF YOU WISH TO SEE THE PATTERN WHICH UNDERLIES ONE LARGE FIELD OF HUMAN EXPERIENCE AND HUMAN MEASUREMENT, THEN TAKE UP CHEMISTRY. -- C. A. COULSON, 1973. Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 10 21:03:23 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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; 1/5=1,10=4,11=1,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: H:\Lab Reports\3rd Year\Computational Labs\Module 3\Diels Alder\SE AM1 FCH C.chk Charge = 0 Multiplicity = 1 C,0,-0.38410664,-1.41409205,0.51228078 H,0,-0.08977419,-1.04736064,1.50757022 H,0,-0.27308476,-2.49808602,0.37019304 C,0,-1.25543883,-0.69824432,-0.28656151 H,0,-1.84376171,-1.22206886,-1.05698096 C,0,-1.25491747,0.69913915,-0.28665029 H,0,-1.84280311,1.22333215,-1.05714811 C,0,-0.38303948,1.41440609,0.51213625 H,0,-0.08932759,1.04768611,1.50759407 H,0,-0.27120134,2.49830522,0.36992223 C,0,1.45556098,-0.69203706,-0.2521978 H,0,2.00018975,-1.24244281,0.52942036 H,0,1.30035624,-1.24164841,-1.19189739 C,0,1.45626601,0.69096456,-0.25188931 H,0,1.3020132,1.24111281,-1.19145165 H,0,2.00144611,1.24035224,0.53006947 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1008 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0989 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.382 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.119 calculate D2E/DX2 analytically ! ! R5 R(1,12) 2.3905 calculate D2E/DX2 analytically ! ! R6 R(1,13) 2.4024 calculate D2E/DX2 analytically ! ! R7 R(2,11) 2.3688 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) 1.3974 calculate D2E/DX2 analytically ! ! R11 R(4,11) 2.7112 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.1018 calculate D2E/DX2 analytically ! ! R13 R(6,8) 1.382 calculate D2E/DX2 analytically ! ! R14 R(6,14) 2.7114 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) 2.119 calculate D2E/DX2 analytically ! ! R18 R(8,15) 2.4024 calculate D2E/DX2 analytically ! ! R19 R(8,16) 2.3909 calculate D2E/DX2 analytically ! ! R20 R(9,14) 2.3689 calculate D2E/DX2 analytically ! ! R21 R(10,14) 2.5763 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) 1.383 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.0997 calculate D2E/DX2 analytically ! ! R26 R(14,16) 1.1002 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.7421 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.243 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 72.717 calculate D2E/DX2 analytically ! ! A4 A(2,1,13) 115.4673 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 119.9955 calculate D2E/DX2 analytically ! ! A6 A(3,1,12) 88.3376 calculate D2E/DX2 analytically ! ! A7 A(3,1,13) 84.7354 calculate D2E/DX2 analytically ! ! A8 A(4,1,12) 126.5706 calculate D2E/DX2 analytically ! ! A9 A(4,1,13) 89.7051 calculate D2E/DX2 analytically ! ! A10 A(12,1,13) 45.6205 calculate D2E/DX2 analytically ! ! A11 A(1,4,5) 119.6417 calculate D2E/DX2 analytically ! ! A12 A(1,4,6) 121.1846 calculate D2E/DX2 analytically ! ! A13 A(5,4,6) 118.3959 calculate D2E/DX2 analytically ! ! A14 A(5,4,11) 122.9461 calculate D2E/DX2 analytically ! ! A15 A(6,4,11) 89.8475 calculate D2E/DX2 analytically ! ! A16 A(4,6,7) 118.3976 calculate D2E/DX2 analytically ! ! A17 A(4,6,8) 121.1828 calculate D2E/DX2 analytically ! ! A18 A(4,6,14) 89.8486 calculate D2E/DX2 analytically ! ! A19 A(7,6,8) 119.6415 calculate D2E/DX2 analytically ! ! A20 A(7,6,14) 122.9496 calculate D2E/DX2 analytically ! ! A21 A(6,8,9) 121.2397 calculate D2E/DX2 analytically ! ! A22 A(6,8,10) 119.9943 calculate D2E/DX2 analytically ! ! A23 A(6,8,15) 89.7309 calculate D2E/DX2 analytically ! ! A24 A(6,8,16) 126.574 calculate D2E/DX2 analytically ! ! A25 A(9,8,10) 114.7388 calculate D2E/DX2 analytically ! ! A26 A(9,8,15) 115.4733 calculate D2E/DX2 analytically ! ! A27 A(9,8,16) 72.7138 calculate D2E/DX2 analytically ! ! A28 A(10,8,15) 84.721 calculate D2E/DX2 analytically ! ! A29 A(10,8,16) 88.354 calculate D2E/DX2 analytically ! ! A30 A(15,8,16) 45.6173 calculate D2E/DX2 analytically ! ! A31 A(1,11,14) 109.9448 calculate D2E/DX2 analytically ! ! A32 A(2,11,3) 43.7506 calculate D2E/DX2 analytically ! ! A33 A(2,11,4) 49.9654 calculate D2E/DX2 analytically ! ! A34 A(2,11,12) 73.7473 calculate D2E/DX2 analytically ! ! A35 A(2,11,13) 117.8916 calculate D2E/DX2 analytically ! ! A36 A(2,11,14) 98.6368 calculate D2E/DX2 analytically ! ! A37 A(3,11,4) 47.9743 calculate D2E/DX2 analytically ! ! A38 A(3,11,12) 79.0369 calculate D2E/DX2 analytically ! ! A39 A(3,11,13) 76.1939 calculate D2E/DX2 analytically ! ! A40 A(3,11,14) 134.5321 calculate D2E/DX2 analytically ! ! A41 A(4,11,12) 120.1877 calculate D2E/DX2 analytically ! ! A42 A(4,11,13) 81.193 calculate D2E/DX2 analytically ! ! A43 A(4,11,14) 90.1605 calculate D2E/DX2 analytically ! ! A44 A(12,11,13) 115.2722 calculate D2E/DX2 analytically ! ! A45 A(12,11,14) 119.9905 calculate D2E/DX2 analytically ! ! A46 A(13,11,14) 120.005 calculate D2E/DX2 analytically ! ! A47 A(6,14,9) 49.9605 calculate D2E/DX2 analytically ! ! A48 A(6,14,10) 47.9725 calculate D2E/DX2 analytically ! ! A49 A(6,14,11) 90.1434 calculate D2E/DX2 analytically ! ! A50 A(6,14,15) 81.2152 calculate D2E/DX2 analytically ! ! A51 A(6,14,16) 120.2038 calculate D2E/DX2 analytically ! ! A52 A(8,14,11) 109.9406 calculate D2E/DX2 analytically ! ! A53 A(9,14,10) 43.7487 calculate D2E/DX2 analytically ! ! A54 A(9,14,11) 98.651 calculate D2E/DX2 analytically ! ! A55 A(9,14,15) 117.888 calculate D2E/DX2 analytically ! ! A56 A(9,14,16) 73.7534 calculate D2E/DX2 analytically ! ! A57 A(10,14,11) 134.5266 calculate D2E/DX2 analytically ! ! A58 A(10,14,15) 76.184 calculate D2E/DX2 analytically ! ! A59 A(10,14,16) 79.0714 calculate D2E/DX2 analytically ! ! A60 A(11,14,15) 120.002 calculate D2E/DX2 analytically ! ! A61 A(11,14,16) 119.9834 calculate D2E/DX2 analytically ! ! A62 A(15,14,16) 115.2739 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -155.621 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 34.6426 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.644 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -169.0925 calculate D2E/DX2 analytically ! ! D5 D(12,1,4,5) 113.3829 calculate D2E/DX2 analytically ! ! D6 D(12,1,4,6) -56.3536 calculate D2E/DX2 analytically ! ! D7 D(13,1,4,5) 84.3911 calculate D2E/DX2 analytically ! ! D8 D(13,1,4,6) -85.3454 calculate D2E/DX2 analytically ! ! D9 D(1,4,6,7) 169.8582 calculate D2E/DX2 analytically ! ! D10 D(1,4,6,8) -0.0009 calculate D2E/DX2 analytically ! ! D11 D(1,4,6,14) 41.7698 calculate D2E/DX2 analytically ! ! D12 D(5,4,6,7) -0.0026 calculate D2E/DX2 analytically ! ! D13 D(5,4,6,8) -169.8617 calculate D2E/DX2 analytically ! ! D14 D(5,4,6,14) -128.091 calculate D2E/DX2 analytically ! ! D15 D(11,4,6,7) 128.0801 calculate D2E/DX2 analytically ! ! D16 D(11,4,6,8) -41.779 calculate D2E/DX2 analytically ! ! D17 D(11,4,6,14) -0.0083 calculate D2E/DX2 analytically ! ! D18 D(5,4,11,2) -134.4098 calculate D2E/DX2 analytically ! ! D19 D(5,4,11,3) -75.2676 calculate D2E/DX2 analytically ! ! D20 D(5,4,11,12) -110.1388 calculate D2E/DX2 analytically ! ! D21 D(5,4,11,13) 4.0449 calculate D2E/DX2 analytically ! ! D22 D(5,4,11,14) 124.4168 calculate D2E/DX2 analytically ! ! D23 D(6,4,11,2) 101.1897 calculate D2E/DX2 analytically ! ! D24 D(6,4,11,3) 160.332 calculate D2E/DX2 analytically ! ! D25 D(6,4,11,12) 125.4607 calculate D2E/DX2 analytically ! ! D26 D(6,4,11,13) -120.3555 calculate D2E/DX2 analytically ! ! D27 D(6,4,11,14) 0.0163 calculate D2E/DX2 analytically ! ! D28 D(4,6,8,9) -34.6648 calculate D2E/DX2 analytically ! ! D29 D(4,6,8,10) 169.0929 calculate D2E/DX2 analytically ! ! D30 D(4,6,8,15) 85.3474 calculate D2E/DX2 analytically ! ! D31 D(4,6,8,16) 56.3265 calculate D2E/DX2 analytically ! ! D32 D(7,6,8,9) 155.6003 calculate D2E/DX2 analytically ! ! D33 D(7,6,8,10) -0.642 calculate D2E/DX2 analytically ! ! D34 D(7,6,8,15) -84.3875 calculate D2E/DX2 analytically ! ! D35 D(7,6,8,16) -113.4084 calculate D2E/DX2 analytically ! ! D36 D(4,6,14,9) -101.1913 calculate D2E/DX2 analytically ! ! D37 D(4,6,14,10) -160.3343 calculate D2E/DX2 analytically ! ! D38 D(4,6,14,11) 0.0163 calculate D2E/DX2 analytically ! ! D39 D(4,6,14,15) 120.3863 calculate D2E/DX2 analytically ! ! D40 D(4,6,14,16) -125.4139 calculate D2E/DX2 analytically ! ! D41 D(7,6,14,9) 134.4036 calculate D2E/DX2 analytically ! ! D42 D(7,6,14,10) 75.2607 calculate D2E/DX2 analytically ! ! D43 D(7,6,14,11) -124.3887 calculate D2E/DX2 analytically ! ! D44 D(7,6,14,15) -4.0188 calculate D2E/DX2 analytically ! ! D45 D(7,6,14,16) 110.1811 calculate D2E/DX2 analytically ! ! D46 D(1,11,14,6) -23.3084 calculate D2E/DX2 analytically ! ! D47 D(1,11,14,8) -0.0247 calculate D2E/DX2 analytically ! ! D48 D(1,11,14,9) 26.1243 calculate D2E/DX2 analytically ! ! D49 D(1,11,14,10) -2.7987 calculate D2E/DX2 analytically ! ! D50 D(1,11,14,15) -103.235 calculate D2E/DX2 analytically ! ! D51 D(1,11,14,16) 102.3007 calculate D2E/DX2 analytically ! ! D52 D(2,11,14,6) -49.4513 calculate D2E/DX2 analytically ! ! D53 D(2,11,14,8) -26.1677 calculate D2E/DX2 analytically ! ! D54 D(2,11,14,9) -0.0186 calculate D2E/DX2 analytically ! ! D55 D(2,11,14,10) -28.9417 calculate D2E/DX2 analytically ! ! D56 D(2,11,14,15) -129.3779 calculate D2E/DX2 analytically ! ! D57 D(2,11,14,16) 76.1578 calculate D2E/DX2 analytically ! ! D58 D(3,11,14,6) -20.5573 calculate D2E/DX2 analytically ! ! D59 D(3,11,14,8) 2.7263 calculate D2E/DX2 analytically ! ! D60 D(3,11,14,9) 28.8754 calculate D2E/DX2 analytically ! ! D61 D(3,11,14,10) -0.0477 calculate D2E/DX2 analytically ! ! D62 D(3,11,14,15) -100.4839 calculate D2E/DX2 analytically ! ! D63 D(3,11,14,16) 105.0518 calculate D2E/DX2 analytically ! ! D64 D(4,11,14,6) -0.0084 calculate D2E/DX2 analytically ! ! D65 D(4,11,14,8) 23.2753 calculate D2E/DX2 analytically ! ! D66 D(4,11,14,9) 49.4243 calculate D2E/DX2 analytically ! ! D67 D(4,11,14,10) 20.5013 calculate D2E/DX2 analytically ! ! D68 D(4,11,14,15) -79.935 calculate D2E/DX2 analytically ! ! D69 D(4,11,14,16) 125.6007 calculate D2E/DX2 analytically ! ! D70 D(12,11,14,6) -125.6129 calculate D2E/DX2 analytically ! ! D71 D(12,11,14,8) -102.3292 calculate D2E/DX2 analytically ! ! D72 D(12,11,14,9) -76.1801 calculate D2E/DX2 analytically ! ! D73 D(12,11,14,10) -105.1032 calculate D2E/DX2 analytically ! ! D74 D(12,11,14,15) 154.4606 calculate D2E/DX2 analytically ! ! D75 D(12,11,14,16) -0.0037 calculate D2E/DX2 analytically ! ! D76 D(13,11,14,6) 79.9023 calculate D2E/DX2 analytically ! ! D77 D(13,11,14,8) 103.186 calculate D2E/DX2 analytically ! ! D78 D(13,11,14,9) 129.335 calculate D2E/DX2 analytically ! ! D79 D(13,11,14,10) 100.412 calculate D2E/DX2 analytically ! ! D80 D(13,11,14,15) -0.0243 calculate D2E/DX2 analytically ! ! D81 D(13,11,14,16) -154.4886 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.384107 -1.414092 0.512281 2 1 0 -0.089774 -1.047361 1.507570 3 1 0 -0.273085 -2.498086 0.370193 4 6 0 -1.255439 -0.698244 -0.286562 5 1 0 -1.843762 -1.222069 -1.056981 6 6 0 -1.254917 0.699139 -0.286650 7 1 0 -1.842803 1.223332 -1.057148 8 6 0 -0.383039 1.414406 0.512136 9 1 0 -0.089328 1.047686 1.507594 10 1 0 -0.271201 2.498305 0.369922 11 6 0 1.455561 -0.692037 -0.252198 12 1 0 2.000190 -1.242443 0.529420 13 1 0 1.300356 -1.241648 -1.191897 14 6 0 1.456266 0.690965 -0.251889 15 1 0 1.302013 1.241113 -1.191452 16 1 0 2.001446 1.240352 0.530069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100784 0.000000 3 H 1.098889 1.852521 0.000000 4 C 1.381958 2.167848 2.153085 0.000000 5 H 2.151755 3.111899 2.476302 1.101845 0.000000 6 C 2.421229 2.761711 3.408473 1.397384 2.152019 7 H 3.398074 3.847978 4.283722 2.152035 2.445401 8 C 2.828498 2.671552 3.916610 2.421217 3.398064 9 H 2.671684 2.095047 3.728263 2.761717 3.847970 10 H 3.916614 3.728124 4.996392 3.408463 4.283711 11 C 2.119002 2.368776 2.576315 2.711225 3.437170 12 H 2.390528 2.315768 2.601878 3.400161 4.158491 13 H 2.402369 3.042587 2.548427 2.765323 3.147072 14 C 2.898653 2.916798 3.680718 3.047039 3.898468 15 H 3.577124 3.802486 4.347560 3.334740 3.997655 16 H 3.568929 3.249975 4.378924 3.877156 4.834032 6 7 8 9 10 6 C 0.000000 7 H 1.101842 0.000000 8 C 1.381969 2.151760 0.000000 9 H 2.167809 3.111821 1.100766 0.000000 10 H 2.153087 2.476291 1.098895 1.852477 0.000000 11 C 3.046843 3.898178 2.898579 2.917222 3.680628 12 H 3.877039 4.833822 3.569163 3.250784 4.379253 13 H 3.333999 3.996716 3.576615 3.802569 4.346991 14 C 2.711419 3.437399 2.118997 2.368943 2.576291 15 H 2.765917 3.147733 2.402425 3.042711 2.548220 16 H 3.400566 4.159063 2.390897 2.316033 2.602503 11 12 13 14 15 11 C 0.000000 12 H 1.100224 0.000000 13 H 1.099635 1.858145 0.000000 14 C 1.383002 2.155078 2.154743 0.000000 15 H 2.154726 3.101113 2.482762 1.099652 0.000000 16 H 2.155008 2.482795 3.101133 1.100231 1.858182 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 -0.384107 -1.414092 0.512281 2 1 0 -0.089774 -1.047361 1.507570 3 1 0 -0.273085 -2.498086 0.370193 4 6 0 -1.255439 -0.698244 -0.286562 5 1 0 -1.843762 -1.222069 -1.056981 6 6 0 -1.254917 0.699139 -0.286650 7 1 0 -1.842803 1.223332 -1.057148 8 6 0 -0.383039 1.414406 0.512136 9 1 0 -0.089328 1.047686 1.507594 10 1 0 -0.271201 2.498305 0.369922 11 6 0 1.455561 -0.692037 -0.252198 12 1 0 2.000190 -1.242443 0.529420 13 1 0 1.300356 -1.241648 -1.191897 14 6 0 1.456266 0.690965 -0.251889 15 1 0 1.302013 1.241113 -1.191452 16 1 0 2.001446 1.240352 0.530069 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765104 3.8583877 2.4541256 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.1988048274 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the checkpoint file: H:\Lab Reports\3rd Year\Computational Labs\Module 3\Diels Alder\SE AM1 FCH C.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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111654593693 A.U. after 2 cycles Convg = 0.6091D-09 -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=803058. 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=5.38D-03 Max=3.77D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.60D-04 Max=8.29D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.98D-05 Max=9.18D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.38D-06 Max=1.07D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 LinEq1: Iter= 8 NonCon= 15 RMS=2.95D-08 Max=2.12D-07 LinEq1: Iter= 9 NonCon= 0 RMS=5.21D-09 Max=4.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.73 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 -- -1.36473 -1.17078 -1.10548 -0.89142 -0.80927 Alpha occ. eigenvalues -- -0.68407 -0.61836 -0.58399 -0.53125 -0.51039 Alpha occ. eigenvalues -- -0.49729 -0.46894 -0.45568 -0.43860 -0.42475 Alpha occ. eigenvalues -- -0.32498 -0.32394 Alpha virt. eigenvalues -- 0.02318 0.03375 0.10688 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16105 0.16360 0.16856 0.16979 0.18786 Alpha virt. eigenvalues -- 0.18945 0.19150 0.20521 0.20545 0.20733 Alpha virt. eigenvalues -- 0.21909 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169122 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.890085 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.897628 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165107 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 4.165142 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 0.878542 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169093 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890097 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897639 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212083 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895393 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 0.892023 0.000000 0.000000 0.000000 14 C 0.000000 4.212080 0.000000 0.000000 15 H 0.000000 0.000000 0.892017 0.000000 16 H 0.000000 0.000000 0.000000 0.895406 Mulliken atomic charges: 1 1 C -0.169122 2 H 0.109915 3 H 0.102372 4 C -0.165107 5 H 0.121455 6 C -0.165142 7 H 0.121458 8 C -0.169093 9 H 0.109903 10 H 0.102361 11 C -0.212083 12 H 0.104607 13 H 0.107977 14 C -0.212080 15 H 0.107983 16 H 0.104594 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043165 4 C -0.043651 6 C -0.043684 8 C 0.043171 11 C 0.000502 14 C 0.000497 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.032801 2 H 0.044857 3 H 0.067256 4 C -0.168822 5 H 0.101523 6 C -0.168917 7 H 0.101531 8 C -0.032706 9 H 0.044838 10 H 0.067239 11 C -0.128897 12 H 0.064540 13 H 0.052352 14 C -0.128916 15 H 0.052369 16 H 0.064515 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.079311 2 H 0.000000 3 H 0.000000 4 C -0.067298 5 H 0.000000 6 C -0.067386 7 H 0.000000 8 C 0.079371 9 H 0.000000 10 H 0.000000 11 C -0.012005 12 H 0.000000 13 H 0.000000 14 C -0.012031 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= 0.5465 Y= -0.0004 Z= 0.1264 Tot= 0.5609 N-N= 1.421988048274D+02 E-N=-2.403656250178D+02 KE=-2.140082761394D+01 Exact polarizability: 66.799 0.004 74.362 8.368 -0.004 41.027 Approx polarizability: 55.383 0.005 63.270 7.276 -0.003 28.359 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 --- -957.4280 -0.0202 -0.0133 -0.0032 3.2273 6.1275 Low frequencies --- 7.2465 147.3272 246.4974 ****** 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 -- -957.4280 147.3270 246.4974 Red. masses -- 6.2227 1.9525 4.8615 Frc consts -- 3.3608 0.0250 0.1740 IR Inten -- 5.5850 0.2694 0.3405 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 0.02 -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 -0.02 -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 -- 272.4541 389.6056 422.2939 Red. masses -- 2.8214 2.8252 2.0659 Frc consts -- 0.1234 0.2527 0.2171 IR Inten -- 0.4625 0.0434 2.5003 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 -- 505.7723 629.6846 685.5973 Red. masses -- 3.5533 2.0820 1.0991 Frc consts -- 0.5355 0.4864 0.3044 IR Inten -- 0.8398 0.5565 1.3054 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.08 0.01 -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 0.06 -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 -- 729.6813 816.8652 876.4778 Red. masses -- 1.1439 1.2525 1.0229 Frc consts -- 0.3589 0.4924 0.4630 IR Inten -- 20.2531 0.3650 0.3638 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 -0.01 -0.02 -0.02 0.04 -0.03 -0.04 0.23 0.42 0.13 13 1 0.00 0.01 -0.02 0.04 0.02 -0.03 -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 0.00 -0.01 -0.02 -0.04 0.02 0.04 -0.09 0.42 0.26 16 1 -0.01 0.02 -0.02 -0.04 -0.03 0.04 0.23 -0.42 0.13 13 14 15 A A A Frequencies -- 916.0479 923.1576 938.3116 Red. masses -- 1.2167 1.1512 1.0719 Frc consts -- 0.6016 0.5780 0.5561 IR Inten -- 2.4093 29.1064 0.9489 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.05 -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 -0.05 -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 -0.28 -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 -0.28 0.05 0.13 -0.08 -0.01 0.05 -0.42 0.03 0.22 16 17 18 A A A Frequencies -- 984.3353 992.5258 1046.3982 Red. masses -- 1.4583 1.2843 1.0830 Frc consts -- 0.8325 0.7454 0.6986 IR Inten -- 4.6537 2.4826 1.3887 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 0.27 -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 -0.02 12 1 0.01 0.02 0.00 0.12 0.03 -0.05 -0.32 -0.07 0.17 13 1 0.04 0.00 0.00 0.07 0.01 -0.03 -0.26 -0.12 0.11 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 -0.11 16 1 -0.01 0.02 0.00 0.12 -0.03 -0.06 0.32 -0.07 -0.17 19 20 21 A A A Frequencies -- 1088.5314 1100.6242 1101.1490 Red. masses -- 1.5754 1.2070 1.3596 Frc consts -- 1.0998 0.8615 0.9713 IR Inten -- 0.1016 35.0407 0.0581 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 0.23 -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 0.30 0.09 -0.15 -0.28 -0.10 0.14 13 1 -0.19 -0.01 0.04 0.34 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 -- 1170.6421 1208.3235 1267.9862 Red. masses -- 1.4778 1.1967 1.1693 Frc consts -- 1.1932 1.0294 1.1077 IR Inten -- 0.0802 0.2400 0.4082 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 -- 1353.5872 1370.8048 1393.0634 Red. masses -- 1.1977 1.2480 1.1027 Frc consts -- 1.2929 1.3817 1.2608 IR Inten -- 0.0220 0.4073 0.7265 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 0.17 0.12 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 0.17 -0.12 28 29 30 A A A Frequencies -- 1395.6027 1484.0090 1540.5027 Red. masses -- 1.1157 1.8375 3.7923 Frc consts -- 1.2803 2.3842 5.3025 IR Inten -- 0.2960 0.9697 3.6789 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 0.03 -0.01 2 1 -0.08 0.17 -0.04 -0.02 0.42 -0.07 -0.19 -0.02 0.08 3 1 -0.10 0.01 -0.17 -0.20 -0.03 -0.43 -0.22 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 -0.12 -0.12 0.05 -0.06 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 -0.12 -0.12 -0.05 -0.06 8 6 -0.01 -0.01 -0.01 0.08 0.08 0.11 0.06 -0.03 -0.01 9 1 0.08 0.17 0.04 -0.03 -0.42 -0.07 -0.19 0.02 0.08 10 1 0.10 0.01 0.17 -0.20 0.03 -0.43 -0.22 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 -- 1689.4372 1720.3689 3144.5919 Red. masses -- 6.6493 8.8683 1.0978 Frc consts -- 11.1818 15.4645 6.3961 IR Inten -- 3.8912 0.0643 0.0032 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -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 -0.20 -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 0.16 10 1 0.04 -0.16 0.16 0.08 0.10 0.03 -0.01 -0.08 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 -0.03 -0.02 -0.13 0.03 -0.14 -0.25 -0.26 -0.34 34 35 36 A A A Frequencies -- 3149.1319 3150.6117 3174.1247 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3909 6.3832 6.5807 IR Inten -- 3.0262 0.7810 7.6585 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 0.13 0.15 0.44 0.00 0.00 -0.01 3 1 -0.04 0.31 0.02 -0.04 0.27 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 -0.18 -0.16 -0.24 0.04 0.03 0.05 6 6 0.01 -0.01 0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 7 1 -0.13 0.12 -0.17 0.19 -0.17 0.24 0.03 -0.03 0.04 8 6 -0.01 0.04 -0.04 0.01 -0.04 0.04 0.00 0.00 0.00 9 1 0.16 -0.18 0.51 -0.14 0.16 -0.47 0.00 0.00 -0.02 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 0.02 -0.03 0.08 -0.09 0.11 -0.28 0.30 -0.40 13 1 0.00 -0.01 -0.02 0.02 0.08 0.12 -0.05 -0.22 -0.33 14 6 0.00 0.00 0.01 0.01 0.00 0.02 0.03 0.01 0.06 15 1 0.00 0.02 -0.03 -0.02 0.08 -0.12 -0.05 0.22 -0.33 16 1 -0.03 -0.03 -0.04 -0.08 -0.08 -0.11 -0.28 -0.30 -0.40 37 38 39 A A A Frequencies -- 3174.5702 3183.4433 3187.1777 Red. masses -- 1.0850 1.0858 1.0507 Frc consts -- 6.4426 6.4832 6.2884 IR Inten -- 12.4057 42.1848 18.2782 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 -0.42 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 -0.01 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 -0.01 0.01 0.05 -0.05 0.07 -0.19 0.18 -0.29 13 1 0.00 0.02 0.03 -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 -0.02 -0.01 0.02 -0.05 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 -- 3195.8507 3197.8100 3198.5065 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3290 6.3560 6.3318 IR Inten -- 2.1563 4.3980 40.6491 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 0.46 0.07 -0.06 0.60 0.09 0.04 -0.37 -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 -0.10 0.25 -0.08 0.13 -0.29 -0.06 0.09 -0.21 10 1 0.05 0.46 -0.07 -0.07 -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 0.00 12 1 0.14 -0.14 0.21 -0.04 0.04 -0.06 0.18 -0.18 0.27 13 1 -0.05 -0.17 -0.29 0.01 0.03 0.05 -0.06 -0.19 -0.34 14 6 0.01 0.03 -0.01 0.00 0.01 0.00 0.01 0.03 0.00 15 1 0.05 -0.16 0.29 0.01 -0.03 0.05 0.06 -0.19 0.34 16 1 -0.14 -0.14 -0.21 -0.04 -0.04 -0.06 -0.18 -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 -- 412.36991 467.74491 735.39074 X 0.99964 0.00017 0.02691 Y -0.00017 1.00000 -0.00001 Z -0.02691 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18517 0.11778 Rotational constants (GHZ): 4.37651 3.85839 2.45413 1 imaginary frequencies ignored. Zero-point vibrational energy 371820.2 (Joules/Mol) 88.86716 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.97 354.65 392.00 560.55 607.59 (Kelvin) 727.69 905.97 986.42 1049.85 1175.29 1261.05 1317.99 1328.22 1350.02 1416.24 1428.02 1505.53 1566.15 1583.55 1584.31 1684.29 1738.51 1824.35 1947.51 1972.28 2004.31 2007.96 2135.16 2216.44 2430.72 2475.22 4524.36 4530.89 4533.02 4566.85 4567.49 4580.26 4585.63 4598.11 4600.93 4601.93 Zero-point correction= 0.141619 (Hartree/Particle) Thermal correction to Energy= 0.147796 Thermal correction to Enthalpy= 0.148740 Thermal correction to Gibbs Free Energy= 0.112359 Sum of electronic and zero-point Energies= 0.253273 Sum of electronic and thermal Energies= 0.259450 Sum of electronic and thermal Enthalpies= 0.260395 Sum of electronic and thermal Free Energies= 0.224014 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.743 23.885 76.570 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.966 17.924 10.988 Vibration 1 0.617 1.906 2.706 Vibration 2 0.661 1.769 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.002 Vibration 5 0.785 1.422 0.884 Vibration 6 0.861 1.237 0.644 Q Log10(Q) Ln(Q) Total Bot 0.208253D-51 -51.681410 -119.000844 Total V=0 0.287471D+14 13.458594 30.989557 Vib (Bot) 0.528493D-64 -64.276961 -148.003171 Vib (Bot) 1 0.137737D+01 0.139051 0.320178 Vib (Bot) 2 0.793086D+00 -0.100680 -0.231823 Vib (Bot) 3 0.708446D+00 -0.149693 -0.344682 Vib (Bot) 4 0.460932D+00 -0.336363 -0.774504 Vib (Bot) 5 0.415069D+00 -0.381880 -0.879310 Vib (Bot) 6 0.323286D+00 -0.490413 -1.129217 Vib (V=0) 0.729530D+01 0.863043 1.987230 Vib (V=0) 1 0.196532D+01 0.293433 0.675654 Vib (V=0) 2 0.143754D+01 0.157621 0.362935 Vib (V=0) 3 0.136712D+01 0.135806 0.312706 Vib (V=0) 4 0.118004D+01 0.071898 0.165551 Vib (V=0) 5 0.114983D+01 0.060635 0.139616 Vib (V=0) 6 0.109541D+01 0.039577 0.091129 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134820D+06 5.129754 11.811694 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115334 0.000045444 -0.000032979 2 1 -0.000013858 -0.000002024 -0.000005781 3 1 -0.000002022 0.000001857 -0.000000385 4 6 -0.000007881 0.000025310 -0.000011192 5 1 -0.000002411 -0.000001137 0.000004397 6 6 0.000009487 -0.000023396 -0.000009684 7 1 -0.000002311 -0.000000576 0.000002181 8 6 0.000107093 -0.000031249 -0.000038211 9 1 0.000005078 -0.000008186 -0.000001509 10 1 0.000001322 -0.000003993 -0.000004136 11 6 -0.000103867 -0.000093945 0.000051011 12 1 0.000013405 0.000009362 -0.000000692 13 1 -0.000003039 0.000002021 -0.000005439 14 6 -0.000099362 0.000084209 0.000044056 15 1 -0.000014262 -0.000002172 0.000010708 16 1 -0.000002708 -0.000001526 -0.000002346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115334 RMS 0.000039289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035986 RMS 0.000008209 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04370 0.00069 0.00514 0.00641 0.00649 Eigenvalues --- 0.00713 0.00931 0.01156 0.01215 0.01283 Eigenvalues --- 0.01380 0.01529 0.01562 0.01949 0.02058 Eigenvalues --- 0.02174 0.02212 0.02518 0.02989 0.03752 Eigenvalues --- 0.04012 0.04581 0.04680 0.05095 0.06792 Eigenvalues --- 0.06950 0.08290 0.09810 0.23989 0.24258 Eigenvalues --- 0.27974 0.28045 0.28143 0.28871 0.29734 Eigenvalues --- 0.30070 0.35054 0.35842 0.36886 0.47931 Eigenvalues --- 0.48021 0.68953 Eigenvectors required to have negative eigenvalues: R17 R4 R8 R21 D28 1 0.33973 0.33970 0.20135 0.20135 0.17513 D2 R19 R5 R18 R6 1 -0.17513 0.16110 0.16098 0.15434 0.15432 Angle between quadratic step and forces= 102.90 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020415 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08018 -0.00001 0.00000 -0.00003 -0.00003 2.08015 R2 2.07660 0.00001 0.00000 -0.00001 -0.00001 2.07659 R3 2.61152 0.00001 0.00000 -0.00018 -0.00018 2.61134 R4 4.00433 -0.00004 0.00000 0.00050 0.00050 4.00483 R5 4.51744 -0.00001 0.00000 0.00059 0.00059 4.51803 R6 4.53982 -0.00002 0.00000 -0.00042 -0.00042 4.53940 R7 4.47634 -0.00001 0.00000 -0.00006 -0.00006 4.47628 R8 4.86853 -0.00002 0.00000 0.00038 0.00038 4.86891 R9 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R10 2.64067 -0.00002 0.00000 0.00018 0.00018 2.64085 R11 5.12347 -0.00001 0.00000 0.00019 0.00019 5.12366 R12 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R13 2.61154 0.00001 0.00000 -0.00020 -0.00020 2.61134 R14 5.12384 -0.00002 0.00000 -0.00018 -0.00018 5.12366 R15 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R16 2.07661 0.00001 0.00000 -0.00002 -0.00002 2.07659 R17 4.00432 -0.00004 0.00000 0.00051 0.00051 4.00483 R18 4.53992 -0.00002 0.00000 -0.00052 -0.00052 4.53940 R19 4.51814 -0.00002 0.00000 -0.00011 -0.00011 4.51803 R20 4.47665 -0.00002 0.00000 -0.00037 -0.00037 4.47628 R21 4.86848 -0.00002 0.00000 0.00042 0.00042 4.86891 R22 2.07912 0.00001 0.00000 -0.00001 -0.00001 2.07911 R23 2.07801 0.00001 0.00000 0.00000 0.00000 2.07801 R24 2.61349 0.00004 0.00000 -0.00017 -0.00017 2.61333 R25 2.07804 0.00000 0.00000 -0.00003 -0.00003 2.07801 R26 2.07913 0.00000 0.00000 -0.00002 -0.00002 2.07911 A1 2.00263 0.00000 0.00000 0.00002 0.00002 2.00265 A2 2.11609 0.00000 0.00000 0.00006 0.00006 2.11615 A3 1.26915 0.00001 0.00000 -0.00030 -0.00030 1.26885 A4 2.01528 0.00001 0.00000 -0.00022 -0.00022 2.01506 A5 2.09432 -0.00001 0.00000 0.00006 0.00006 2.09438 A6 1.54178 0.00001 0.00000 0.00008 0.00008 1.54186 A7 1.47891 0.00000 0.00000 -0.00011 -0.00011 1.47880 A8 2.20907 0.00001 0.00000 -0.00015 -0.00015 2.20893 A9 1.56565 0.00000 0.00000 -0.00002 -0.00002 1.56563 A10 0.79623 0.00001 0.00000 0.00001 0.00001 0.79624 A11 2.08814 0.00000 0.00000 0.00006 0.00006 2.08820 A12 2.11507 0.00000 0.00000 0.00000 0.00000 2.11507 A13 2.06640 0.00000 0.00000 -0.00005 -0.00005 2.06635 A14 2.14581 0.00000 0.00000 -0.00006 -0.00006 2.14576 A15 1.56813 0.00001 0.00000 -0.00002 -0.00002 1.56811 A16 2.06643 0.00000 0.00000 -0.00008 -0.00008 2.06635 A17 2.11504 0.00000 0.00000 0.00003 0.00003 2.11507 A18 1.56815 0.00001 0.00000 -0.00004 -0.00004 1.56811 A19 2.08814 0.00000 0.00000 0.00006 0.00006 2.08820 A20 2.14588 0.00000 0.00000 -0.00012 -0.00012 2.14576 A21 2.11603 0.00000 0.00000 0.00012 0.00012 2.11615 A22 2.09430 -0.00001 0.00000 0.00009 0.00009 2.09438 A23 1.56610 0.00000 0.00000 -0.00047 -0.00047 1.56563 A24 2.20913 0.00001 0.00000 -0.00021 -0.00021 2.20893 A25 2.00257 0.00000 0.00000 0.00008 0.00008 2.00265 A26 2.01539 0.00001 0.00000 -0.00033 -0.00033 2.01506 A27 1.26909 0.00000 0.00000 -0.00024 -0.00024 1.26886 A28 1.47866 0.00000 0.00000 0.00014 0.00014 1.47880 A29 1.54207 0.00000 0.00000 -0.00021 -0.00021 1.54186 A30 0.79617 0.00001 0.00000 0.00007 0.00007 0.79624 A31 1.91890 -0.00001 0.00000 -0.00006 -0.00006 1.91884 A32 0.76359 0.00000 0.00000 -0.00004 -0.00004 0.76355 A33 0.87206 0.00000 0.00000 -0.00005 -0.00005 0.87201 A34 1.28713 0.00001 0.00000 -0.00002 -0.00002 1.28711 A35 2.05760 0.00001 0.00000 -0.00049 -0.00049 2.05711 A36 1.72154 -0.00001 0.00000 0.00007 0.00007 1.72161 A37 0.83731 0.00000 0.00000 -0.00007 -0.00007 0.83724 A38 1.37945 0.00001 0.00000 0.00017 0.00017 1.37962 A39 1.32983 0.00000 0.00000 -0.00046 -0.00046 1.32938 A40 2.34803 0.00000 0.00000 -0.00010 -0.00010 2.34793 A41 2.09767 0.00001 0.00000 0.00001 0.00001 2.09768 A42 1.41709 0.00000 0.00000 -0.00033 -0.00033 1.41675 A43 1.57360 -0.00001 0.00000 -0.00012 -0.00012 1.57348 A44 2.01188 0.00001 0.00000 0.00011 0.00011 2.01199 A45 2.09423 -0.00001 0.00000 0.00001 0.00001 2.09424 A46 2.09448 0.00000 0.00000 0.00007 0.00007 2.09455 A47 0.87198 0.00000 0.00000 0.00004 0.00004 0.87201 A48 0.83728 0.00000 0.00000 -0.00004 -0.00004 0.83724 A49 1.57330 0.00000 0.00000 0.00018 0.00018 1.57348 A50 1.41747 0.00000 0.00000 -0.00072 -0.00072 1.41675 A51 2.09795 0.00001 0.00000 -0.00027 -0.00027 2.09768 A52 1.91883 0.00000 0.00000 0.00002 0.00002 1.91884 A53 0.76356 0.00001 0.00000 -0.00001 -0.00001 0.76355 A54 1.72178 -0.00001 0.00000 -0.00018 -0.00018 1.72161 A55 2.05753 0.00001 0.00000 -0.00042 -0.00042 2.05711 A56 1.28724 0.00000 0.00000 -0.00012 -0.00012 1.28711 A57 2.34793 0.00000 0.00000 0.00000 0.00000 2.34793 A58 1.32966 0.00000 0.00000 -0.00028 -0.00028 1.32938 A59 1.38006 0.00000 0.00000 -0.00043 -0.00043 1.37962 A60 2.09443 0.00000 0.00000 0.00012 0.00012 2.09455 A61 2.09411 0.00000 0.00000 0.00013 0.00013 2.09424 A62 2.01191 0.00000 0.00000 0.00008 0.00008 2.01199 D1 -2.71610 0.00001 0.00000 -0.00041 -0.00041 -2.71651 D2 0.60463 0.00001 0.00000 -0.00044 -0.00044 0.60419 D3 0.01124 -0.00001 0.00000 -0.00001 -0.00001 0.01123 D4 -2.95122 -0.00001 0.00000 -0.00003 -0.00003 -2.95126 D5 1.97890 0.00000 0.00000 0.00004 0.00004 1.97895 D6 -0.98356 0.00000 0.00000 0.00002 0.00002 -0.98353 D7 1.47290 -0.00001 0.00000 -0.00015 -0.00015 1.47275 D8 -1.48956 -0.00001 0.00000 -0.00017 -0.00017 -1.48973 D9 2.96459 0.00000 0.00000 0.00008 0.00008 2.96467 D10 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D11 0.72902 0.00000 0.00000 0.00029 0.00029 0.72931 D12 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D13 -2.96465 0.00000 0.00000 -0.00002 -0.00002 -2.96467 D14 -2.23561 -0.00001 0.00000 0.00025 0.00025 -2.23536 D15 2.23542 0.00001 0.00000 -0.00006 -0.00006 2.23536 D16 -0.72918 0.00000 0.00000 -0.00013 -0.00013 -0.72931 D17 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D18 -2.34589 0.00000 0.00000 -0.00019 -0.00019 -2.34609 D19 -1.31367 0.00000 0.00000 -0.00019 -0.00019 -1.31386 D20 -1.92229 0.00000 0.00000 -0.00046 -0.00046 -1.92275 D21 0.07060 0.00001 0.00000 -0.00052 -0.00052 0.07008 D22 2.17148 0.00000 0.00000 -0.00039 -0.00039 2.17109 D23 1.76609 0.00000 0.00000 -0.00009 -0.00009 1.76601 D24 2.79832 0.00000 0.00000 -0.00009 -0.00009 2.79824 D25 2.18970 -0.00001 0.00000 -0.00035 -0.00035 2.18935 D26 -2.10060 0.00000 0.00000 -0.00041 -0.00041 -2.10101 D27 0.00028 0.00000 0.00000 -0.00029 -0.00029 0.00000 D28 -0.60501 -0.00001 0.00000 0.00083 0.00083 -0.60419 D29 2.95123 0.00001 0.00000 0.00003 0.00003 2.95126 D30 1.48959 0.00001 0.00000 0.00014 0.00014 1.48973 D31 0.98308 0.00000 0.00000 0.00045 0.00045 0.98354 D32 2.71574 -0.00001 0.00000 0.00077 0.00077 2.71651 D33 -0.01120 0.00001 0.00000 -0.00002 -0.00002 -0.01123 D34 -1.47284 0.00000 0.00000 0.00009 0.00009 -1.47275 D35 -1.97935 0.00000 0.00000 0.00040 0.00040 -1.97895 D36 -1.76612 0.00000 0.00000 0.00011 0.00011 -1.76601 D37 -2.79836 0.00000 0.00000 0.00013 0.00013 -2.79824 D38 0.00028 0.00000 0.00000 -0.00029 -0.00029 0.00000 D39 2.10114 0.00000 0.00000 -0.00013 -0.00013 2.10101 D40 -2.18889 0.00000 0.00000 -0.00047 -0.00047 -2.18935 D41 2.34579 0.00000 0.00000 0.00030 0.00030 2.34609 D42 1.31355 0.00000 0.00000 0.00032 0.00032 1.31386 D43 -2.17099 0.00000 0.00000 -0.00010 -0.00010 -2.17109 D44 -0.07014 0.00000 0.00000 0.00006 0.00006 -0.07008 D45 1.92302 0.00000 0.00000 -0.00028 -0.00028 1.92274 D46 -0.40681 0.00000 0.00000 0.00028 0.00028 -0.40653 D47 -0.00043 0.00000 0.00000 0.00043 0.00043 0.00000 D48 0.45596 0.00000 0.00000 0.00038 0.00038 0.45633 D49 -0.04885 0.00000 0.00000 0.00070 0.00070 -0.04815 D50 -1.80179 0.00000 0.00000 0.00102 0.00102 -1.80077 D51 1.78548 0.00000 0.00000 0.00014 0.00014 1.78562 D52 -0.86309 0.00000 0.00000 0.00023 0.00023 -0.86286 D53 -0.45671 0.00000 0.00000 0.00038 0.00038 -0.45633 D54 -0.00032 0.00000 0.00000 0.00032 0.00032 0.00000 D55 -0.50513 0.00000 0.00000 0.00065 0.00065 -0.50448 D56 -2.25807 0.00000 0.00000 0.00097 0.00097 -2.25710 D57 1.32920 0.00000 0.00000 0.00008 0.00008 1.32929 D58 -0.35879 0.00000 0.00000 0.00042 0.00042 -0.35838 D59 0.04758 0.00000 0.00000 0.00057 0.00057 0.04815 D60 0.50397 0.00000 0.00000 0.00051 0.00051 0.50448 D61 -0.00083 0.00000 0.00000 0.00083 0.00083 0.00000 D62 -1.75378 0.00000 0.00000 0.00115 0.00115 -1.75262 D63 1.83350 0.00000 0.00000 0.00027 0.00027 1.83377 D64 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D65 0.40623 0.00000 0.00000 0.00030 0.00030 0.40653 D66 0.86262 0.00000 0.00000 0.00024 0.00024 0.86286 D67 0.35781 0.00000 0.00000 0.00056 0.00056 0.35838 D68 -1.39513 0.00000 0.00000 0.00088 0.00088 -1.39424 D69 2.19215 0.00001 0.00000 0.00000 0.00000 2.19215 D70 -2.19236 -0.00001 0.00000 0.00021 0.00021 -2.19215 D71 -1.78598 0.00000 0.00000 0.00036 0.00036 -1.78562 D72 -1.32959 0.00000 0.00000 0.00031 0.00031 -1.32929 D73 -1.83440 -0.00001 0.00000 0.00063 0.00063 -1.83377 D74 2.69585 -0.00001 0.00000 0.00095 0.00095 2.69679 D75 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D76 1.39456 0.00000 0.00000 -0.00031 -0.00031 1.39425 D77 1.80093 0.00000 0.00000 -0.00016 -0.00016 1.80077 D78 2.25732 0.00000 0.00000 -0.00022 -0.00022 2.25711 D79 1.75252 0.00000 0.00000 0.00010 0.00010 1.75262 D80 -0.00042 0.00000 0.00000 0.00042 0.00042 0.00000 D81 -2.69633 0.00001 0.00000 -0.00046 -0.00046 -2.69679 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001439 0.001800 YES RMS Displacement 0.000204 0.001200 YES Predicted change in Energy= 5.112578D-08 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) 1.382 -DE/DX = 0.0 ! ! R4 R(1,11) 2.119 -DE/DX = 0.0 ! ! R5 R(1,12) 2.3905 -DE/DX = 0.0 ! ! R6 R(1,13) 2.4024 -DE/DX = 0.0 ! ! R7 R(2,11) 2.3688 -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) 1.3974 -DE/DX = 0.0 ! ! R11 R(4,11) 2.7112 -DE/DX = 0.0 ! ! R12 R(6,7) 1.1018 -DE/DX = 0.0 ! ! R13 R(6,8) 1.382 -DE/DX = 0.0 ! ! R14 R(6,14) 2.7114 -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) 2.119 -DE/DX = 0.0 ! ! R18 R(8,15) 2.4024 -DE/DX = 0.0 ! ! R19 R(8,16) 2.3909 -DE/DX = 0.0 ! ! R20 R(9,14) 2.3689 -DE/DX = 0.0 ! ! R21 R(10,14) 2.5763 -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) 1.383 -DE/DX = 0.0 ! ! R25 R(14,15) 1.0997 -DE/DX = 0.0 ! ! R26 R(14,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.7421 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.243 -DE/DX = 0.0 ! ! A3 A(2,1,12) 72.717 -DE/DX = 0.0 ! ! A4 A(2,1,13) 115.4673 -DE/DX = 0.0 ! ! A5 A(3,1,4) 119.9955 -DE/DX = 0.0 ! ! A6 A(3,1,12) 88.3376 -DE/DX = 0.0 ! ! A7 A(3,1,13) 84.7354 -DE/DX = 0.0 ! ! A8 A(4,1,12) 126.5706 -DE/DX = 0.0 ! ! A9 A(4,1,13) 89.7051 -DE/DX = 0.0 ! ! A10 A(12,1,13) 45.6205 -DE/DX = 0.0 ! ! A11 A(1,4,5) 119.6417 -DE/DX = 0.0 ! ! A12 A(1,4,6) 121.1846 -DE/DX = 0.0 ! ! A13 A(5,4,6) 118.3959 -DE/DX = 0.0 ! ! A14 A(5,4,11) 122.9461 -DE/DX = 0.0 ! ! A15 A(6,4,11) 89.8475 -DE/DX = 0.0 ! ! A16 A(4,6,7) 118.3976 -DE/DX = 0.0 ! ! A17 A(4,6,8) 121.1828 -DE/DX = 0.0 ! ! A18 A(4,6,14) 89.8486 -DE/DX = 0.0 ! ! A19 A(7,6,8) 119.6415 -DE/DX = 0.0 ! ! A20 A(7,6,14) 122.9496 -DE/DX = 0.0 ! ! A21 A(6,8,9) 121.2397 -DE/DX = 0.0 ! ! A22 A(6,8,10) 119.9943 -DE/DX = 0.0 ! ! A23 A(6,8,15) 89.7309 -DE/DX = 0.0 ! ! A24 A(6,8,16) 126.574 -DE/DX = 0.0 ! ! A25 A(9,8,10) 114.7388 -DE/DX = 0.0 ! ! A26 A(9,8,15) 115.4733 -DE/DX = 0.0 ! ! A27 A(9,8,16) 72.7138 -DE/DX = 0.0 ! ! A28 A(10,8,15) 84.721 -DE/DX = 0.0 ! ! A29 A(10,8,16) 88.354 -DE/DX = 0.0 ! ! A30 A(15,8,16) 45.6173 -DE/DX = 0.0 ! ! A31 A(1,11,14) 109.9448 -DE/DX = 0.0 ! ! A32 A(2,11,3) 43.7506 -DE/DX = 0.0 ! ! A33 A(2,11,4) 49.9654 -DE/DX = 0.0 ! ! A34 A(2,11,12) 73.7473 -DE/DX = 0.0 ! ! A35 A(2,11,13) 117.8916 -DE/DX = 0.0 ! ! A36 A(2,11,14) 98.6368 -DE/DX = 0.0 ! ! A37 A(3,11,4) 47.9743 -DE/DX = 0.0 ! ! A38 A(3,11,12) 79.0369 -DE/DX = 0.0 ! ! A39 A(3,11,13) 76.1939 -DE/DX = 0.0 ! ! A40 A(3,11,14) 134.5321 -DE/DX = 0.0 ! ! A41 A(4,11,12) 120.1877 -DE/DX = 0.0 ! ! A42 A(4,11,13) 81.193 -DE/DX = 0.0 ! ! A43 A(4,11,14) 90.1605 -DE/DX = 0.0 ! ! A44 A(12,11,13) 115.2722 -DE/DX = 0.0 ! ! A45 A(12,11,14) 119.9905 -DE/DX = 0.0 ! ! A46 A(13,11,14) 120.005 -DE/DX = 0.0 ! ! A47 A(6,14,9) 49.9605 -DE/DX = 0.0 ! ! A48 A(6,14,10) 47.9725 -DE/DX = 0.0 ! ! A49 A(6,14,11) 90.1434 -DE/DX = 0.0 ! ! A50 A(6,14,15) 81.2152 -DE/DX = 0.0 ! ! A51 A(6,14,16) 120.2038 -DE/DX = 0.0 ! ! A52 A(8,14,11) 109.9406 -DE/DX = 0.0 ! ! A53 A(9,14,10) 43.7487 -DE/DX = 0.0 ! ! A54 A(9,14,11) 98.651 -DE/DX = 0.0 ! ! A55 A(9,14,15) 117.888 -DE/DX = 0.0 ! ! A56 A(9,14,16) 73.7534 -DE/DX = 0.0 ! ! A57 A(10,14,11) 134.5266 -DE/DX = 0.0 ! ! A58 A(10,14,15) 76.184 -DE/DX = 0.0 ! ! A59 A(10,14,16) 79.0714 -DE/DX = 0.0 ! ! A60 A(11,14,15) 120.002 -DE/DX = 0.0 ! ! A61 A(11,14,16) 119.9834 -DE/DX = 0.0 ! ! A62 A(15,14,16) 115.2739 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -155.621 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 34.6426 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.644 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -169.0925 -DE/DX = 0.0 ! ! D5 D(12,1,4,5) 113.3829 -DE/DX = 0.0 ! ! D6 D(12,1,4,6) -56.3536 -DE/DX = 0.0 ! ! D7 D(13,1,4,5) 84.3911 -DE/DX = 0.0 ! ! D8 D(13,1,4,6) -85.3454 -DE/DX = 0.0 ! ! D9 D(1,4,6,7) 169.8582 -DE/DX = 0.0 ! ! D10 D(1,4,6,8) -0.0009 -DE/DX = 0.0 ! ! D11 D(1,4,6,14) 41.7698 -DE/DX = 0.0 ! ! D12 D(5,4,6,7) -0.0026 -DE/DX = 0.0 ! ! D13 D(5,4,6,8) -169.8617 -DE/DX = 0.0 ! ! D14 D(5,4,6,14) -128.091 -DE/DX = 0.0 ! ! D15 D(11,4,6,7) 128.0801 -DE/DX = 0.0 ! ! D16 D(11,4,6,8) -41.779 -DE/DX = 0.0 ! ! D17 D(11,4,6,14) -0.0083 -DE/DX = 0.0 ! ! D18 D(5,4,11,2) -134.4098 -DE/DX = 0.0 ! ! D19 D(5,4,11,3) -75.2676 -DE/DX = 0.0 ! ! D20 D(5,4,11,12) -110.1388 -DE/DX = 0.0 ! ! D21 D(5,4,11,13) 4.0449 -DE/DX = 0.0 ! ! D22 D(5,4,11,14) 124.4168 -DE/DX = 0.0 ! ! D23 D(6,4,11,2) 101.1897 -DE/DX = 0.0 ! ! D24 D(6,4,11,3) 160.332 -DE/DX = 0.0 ! ! D25 D(6,4,11,12) 125.4607 -DE/DX = 0.0 ! ! D26 D(6,4,11,13) -120.3555 -DE/DX = 0.0 ! ! D27 D(6,4,11,14) 0.0163 -DE/DX = 0.0 ! ! D28 D(4,6,8,9) -34.6648 -DE/DX = 0.0 ! ! D29 D(4,6,8,10) 169.0929 -DE/DX = 0.0 ! ! D30 D(4,6,8,15) 85.3474 -DE/DX = 0.0 ! ! D31 D(4,6,8,16) 56.3265 -DE/DX = 0.0 ! ! D32 D(7,6,8,9) 155.6003 -DE/DX = 0.0 ! ! D33 D(7,6,8,10) -0.642 -DE/DX = 0.0 ! ! D34 D(7,6,8,15) -84.3875 -DE/DX = 0.0 ! ! D35 D(7,6,8,16) -113.4084 -DE/DX = 0.0 ! ! D36 D(4,6,14,9) -101.1913 -DE/DX = 0.0 ! ! D37 D(4,6,14,10) -160.3343 -DE/DX = 0.0 ! ! D38 D(4,6,14,11) 0.0163 -DE/DX = 0.0 ! ! D39 D(4,6,14,15) 120.3863 -DE/DX = 0.0 ! ! D40 D(4,6,14,16) -125.4139 -DE/DX = 0.0 ! ! D41 D(7,6,14,9) 134.4036 -DE/DX = 0.0 ! ! D42 D(7,6,14,10) 75.2607 -DE/DX = 0.0 ! ! D43 D(7,6,14,11) -124.3887 -DE/DX = 0.0 ! ! D44 D(7,6,14,15) -4.0188 -DE/DX = 0.0 ! ! D45 D(7,6,14,16) 110.1811 -DE/DX = 0.0 ! ! D46 D(1,11,14,6) -23.3084 -DE/DX = 0.0 ! ! D47 D(1,11,14,8) -0.0247 -DE/DX = 0.0 ! ! D48 D(1,11,14,9) 26.1243 -DE/DX = 0.0 ! ! D49 D(1,11,14,10) -2.7987 -DE/DX = 0.0 ! ! D50 D(1,11,14,15) -103.235 -DE/DX = 0.0 ! ! D51 D(1,11,14,16) 102.3007 -DE/DX = 0.0 ! ! D52 D(2,11,14,6) -49.4513 -DE/DX = 0.0 ! ! D53 D(2,11,14,8) -26.1677 -DE/DX = 0.0 ! ! D54 D(2,11,14,9) -0.0186 -DE/DX = 0.0 ! ! D55 D(2,11,14,10) -28.9417 -DE/DX = 0.0 ! ! D56 D(2,11,14,15) -129.3779 -DE/DX = 0.0 ! ! D57 D(2,11,14,16) 76.1578 -DE/DX = 0.0 ! ! D58 D(3,11,14,6) -20.5573 -DE/DX = 0.0 ! ! D59 D(3,11,14,8) 2.7263 -DE/DX = 0.0 ! ! D60 D(3,11,14,9) 28.8754 -DE/DX = 0.0 ! ! D61 D(3,11,14,10) -0.0477 -DE/DX = 0.0 ! ! D62 D(3,11,14,15) -100.4839 -DE/DX = 0.0 ! ! D63 D(3,11,14,16) 105.0518 -DE/DX = 0.0 ! ! D64 D(4,11,14,6) -0.0084 -DE/DX = 0.0 ! ! D65 D(4,11,14,8) 23.2753 -DE/DX = 0.0 ! ! D66 D(4,11,14,9) 49.4243 -DE/DX = 0.0 ! ! D67 D(4,11,14,10) 20.5013 -DE/DX = 0.0 ! ! D68 D(4,11,14,15) -79.935 -DE/DX = 0.0 ! ! D69 D(4,11,14,16) 125.6007 -DE/DX = 0.0 ! ! D70 D(12,11,14,6) -125.6129 -DE/DX = 0.0 ! ! D71 D(12,11,14,8) -102.3292 -DE/DX = 0.0 ! ! D72 D(12,11,14,9) -76.1801 -DE/DX = 0.0 ! ! D73 D(12,11,14,10) -105.1032 -DE/DX = 0.0 ! ! D74 D(12,11,14,15) 154.4606 -DE/DX = 0.0 ! ! D75 D(12,11,14,16) -0.0037 -DE/DX = 0.0 ! ! D76 D(13,11,14,6) 79.9023 -DE/DX = 0.0 ! ! D77 D(13,11,14,8) 103.186 -DE/DX = 0.0 ! ! D78 D(13,11,14,9) 129.335 -DE/DX = 0.0 ! ! D79 D(13,11,14,10) 100.412 -DE/DX = 0.0 ! ! D80 D(13,11,14,15) -0.0243 -DE/DX = 0.0 ! ! 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0000819,0.00000151,-0.00000132,0.00000399,0.00000414,0.00010387,0.0000 9395,-0.00005101,-0.00001341,-0.00000936,0.00000069,0.00000304,-0.0000 0202,0.00000544,0.00009936,-0.00008421,-0.00004406,0.00001426,0.000002 17,-0.00001071,0.00000271,0.00000153,0.00000235|||@ IF YOU WISH TO UNDERSTAND THE FRAGRANCE OF THE ROSE, OR THE TENACITY OF THE OAK; IF YOU ARE NOT SATISFIED UNTIL YOU KNOW THE SECRET PATHS BY WHICH THE SUNSHINE AND THE AIR ACHIEVE THESE WONDERS; IF YOU WISH TO SEE THE PATTERN WHICH UNDERLIES ONE LARGE FIELD OF HUMAN EXPERIENCE AND HUMAN MEASUREMENT, THEN TAKE UP CHEMISTRY. -- C. A. COULSON, 1973. Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 10 21:03:25 2011.