Entering Link 1 = C:\G09W\l1.exe PID= 4408. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 18-Mar-2013 ****************************************** %NoSave %chk=E:\3rdyearcomplab\Module3\dielsalder\TS\dielsalder_ts_unfreeze.chk ---------------------------------------------------------------------- # opt=(calcfc,ts,modredundant) freq ram1 scrf=check guess=input geom=c onnectivity ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=120,26=1,38=1,40=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=700000,70=2,71=2,116=1/1,2,3; 4/5=15,35=1/1; 5/5=2,35=1,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,70=5,71=1,116=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------- diels_opt --------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.25481 -0.69927 0.28661 C 1.25536 0.69825 0.28668 H 1.84276 -1.22353 1.057 H 1.84372 1.22191 1.05718 C 0.38307 -1.41429 -0.51241 H 0.27125 -2.49825 -0.37059 H 0.0889 -1.04713 -1.50757 C 0.38428 1.41426 -0.51215 H 0.27321 2.49822 -0.3699 H 0.08977 1.04754 -1.50736 C -1.45611 -0.69097 0.25222 H -2.00126 -1.24125 -0.52911 H -1.30072 -1.24049 1.19196 C -1.45588 0.69189 0.25189 H -1.30041 1.2418 1.19138 H -2.00037 1.24199 -0.53 The following ModRedundant input section has been read: B 5 11 D B 8 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3975 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1018 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3819 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.7111 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.1018 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.3819 calculate D2E/DX2 analytically ! ! R7 R(2,14) 2.7115 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.0989 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.1008 calculate D2E/DX2 analytically ! ! R10 R(5,11) 2.1191 calculate D2E/DX2 analytically ! ! R11 R(5,12) 2.3907 calculate D2E/DX2 analytically ! ! R12 R(5,13) 2.4021 calculate D2E/DX2 analytically ! ! R13 R(6,11) 2.5764 calculate D2E/DX2 analytically ! ! R14 R(7,11) 2.3687 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.0989 calculate D2E/DX2 analytically ! ! R16 R(8,10) 1.1008 calculate D2E/DX2 analytically ! ! R17 R(8,14) 2.1194 calculate D2E/DX2 analytically ! ! R18 R(8,15) 2.4021 calculate D2E/DX2 analytically ! ! R19 R(8,16) 2.3909 calculate D2E/DX2 analytically ! ! R20 R(9,14) 2.5767 calculate D2E/DX2 analytically ! ! R21 R(10,14) 2.3686 calculate D2E/DX2 analytically ! ! R22 R(11,12) 1.1002 calculate D2E/DX2 analytically ! ! R23 R(11,13) 1.0997 calculate D2E/DX2 analytically ! ! R24 R(11,14) 1.3829 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.0996 calculate D2E/DX2 analytically ! ! R26 R(14,16) 1.1002 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.3955 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.1784 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 89.8472 calculate D2E/DX2 analytically ! ! A4 A(3,1,5) 119.6503 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 122.9488 calculate D2E/DX2 analytically ! ! A6 A(1,2,4) 118.3919 calculate D2E/DX2 analytically ! ! A7 A(1,2,8) 121.1892 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 89.8429 calculate D2E/DX2 analytically ! ! A9 A(4,2,8) 119.6427 calculate D2E/DX2 analytically ! ! A10 A(4,2,14) 122.9577 calculate D2E/DX2 analytically ! ! A11 A(1,5,6) 119.9975 calculate D2E/DX2 analytically ! ! A12 A(1,5,7) 121.2468 calculate D2E/DX2 analytically ! ! A13 A(1,5,12) 126.5659 calculate D2E/DX2 analytically ! ! A14 A(1,5,13) 89.6847 calculate D2E/DX2 analytically ! ! A15 A(6,5,7) 114.7399 calculate D2E/DX2 analytically ! ! A16 A(6,5,12) 88.3274 calculate D2E/DX2 analytically ! ! A17 A(6,5,13) 84.7487 calculate D2E/DX2 analytically ! ! A18 A(7,5,12) 72.723 calculate D2E/DX2 analytically ! ! A19 A(7,5,13) 115.4671 calculate D2E/DX2 analytically ! ! A20 A(12,5,13) 45.6225 calculate D2E/DX2 analytically ! ! A21 A(2,8,9) 119.9994 calculate D2E/DX2 analytically ! ! A22 A(2,8,10) 121.2442 calculate D2E/DX2 analytically ! ! A23 A(2,8,15) 89.7099 calculate D2E/DX2 analytically ! ! A24 A(2,8,16) 126.5615 calculate D2E/DX2 analytically ! ! A25 A(9,8,10) 114.7473 calculate D2E/DX2 analytically ! ! A26 A(9,8,15) 84.7287 calculate D2E/DX2 analytically ! ! A27 A(9,8,16) 88.3515 calculate D2E/DX2 analytically ! ! A28 A(10,8,15) 115.4436 calculate D2E/DX2 analytically ! ! A29 A(10,8,16) 72.6862 calculate D2E/DX2 analytically ! ! A30 A(15,8,16) 45.6221 calculate D2E/DX2 analytically ! ! A31 A(1,11,6) 47.9732 calculate D2E/DX2 analytically ! ! A32 A(1,11,7) 49.9659 calculate D2E/DX2 analytically ! ! A33 A(1,11,12) 120.1936 calculate D2E/DX2 analytically ! ! A34 A(1,11,13) 81.1605 calculate D2E/DX2 analytically ! ! A35 A(1,11,14) 90.1661 calculate D2E/DX2 analytically ! ! A36 A(5,11,14) 109.9444 calculate D2E/DX2 analytically ! ! A37 A(6,11,7) 43.7491 calculate D2E/DX2 analytically ! ! A38 A(6,11,12) 79.0289 calculate D2E/DX2 analytically ! ! A39 A(6,11,13) 76.1903 calculate D2E/DX2 analytically ! ! A40 A(6,11,14) 134.5312 calculate D2E/DX2 analytically ! ! A41 A(7,11,12) 73.7628 calculate D2E/DX2 analytically ! ! A42 A(7,11,13) 117.8778 calculate D2E/DX2 analytically ! ! A43 A(7,11,14) 98.631 calculate D2E/DX2 analytically ! ! A44 A(12,11,13) 115.2752 calculate D2E/DX2 analytically ! ! A45 A(12,11,14) 120.0048 calculate D2E/DX2 analytically ! ! A46 A(13,11,14) 119.9936 calculate D2E/DX2 analytically ! ! A47 A(2,14,9) 47.9677 calculate D2E/DX2 analytically ! ! A48 A(2,14,10) 49.9608 calculate D2E/DX2 analytically ! ! A49 A(2,14,11) 90.1438 calculate D2E/DX2 analytically ! ! A50 A(2,14,15) 81.17 calculate D2E/DX2 analytically ! ! A51 A(2,14,16) 120.1861 calculate D2E/DX2 analytically ! ! A52 A(8,14,11) 109.9422 calculate D2E/DX2 analytically ! ! A53 A(9,14,10) 43.748 calculate D2E/DX2 analytically ! ! A54 A(9,14,11) 134.5236 calculate D2E/DX2 analytically ! ! A55 A(9,14,15) 76.156 calculate D2E/DX2 analytically ! ! A56 A(9,14,16) 79.0528 calculate D2E/DX2 analytically ! ! A57 A(10,14,11) 98.6523 calculate D2E/DX2 analytically ! ! A58 A(10,14,15) 117.8533 calculate D2E/DX2 analytically ! ! A59 A(10,14,16) 73.7418 calculate D2E/DX2 analytically ! ! A60 A(11,14,15) 119.9935 calculate D2E/DX2 analytically ! ! A61 A(11,14,16) 120.0059 calculate D2E/DX2 analytically ! ! A62 A(15,14,16) 115.2839 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.002 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,8) -169.8735 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,14) -128.094 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,4) 169.8725 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,8) 0.001 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,14) 41.7806 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,4) 128.0835 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,8) -41.788 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,14) -0.0085 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,6) -169.1067 calculate D2E/DX2 analytically ! ! D11 D(2,1,5,7) 34.6185 calculate D2E/DX2 analytically ! ! D12 D(2,1,5,12) -56.386 calculate D2E/DX2 analytically ! ! D13 D(2,1,5,13) -85.3563 calculate D2E/DX2 analytically ! ! D14 D(3,1,5,6) 0.6427 calculate D2E/DX2 analytically ! ! D15 D(3,1,5,7) -155.6321 calculate D2E/DX2 analytically ! ! D16 D(3,1,5,12) 113.3635 calculate D2E/DX2 analytically ! ! D17 D(3,1,5,13) 84.3932 calculate D2E/DX2 analytically ! ! D18 D(2,1,11,6) 160.3179 calculate D2E/DX2 analytically ! ! D19 D(2,1,11,7) 101.1776 calculate D2E/DX2 analytically ! ! D20 D(2,1,11,12) 125.485 calculate D2E/DX2 analytically ! ! D21 D(2,1,11,13) -120.3456 calculate D2E/DX2 analytically ! ! D22 D(2,1,11,14) 0.0166 calculate D2E/DX2 analytically ! ! D23 D(3,1,11,6) -75.2813 calculate D2E/DX2 analytically ! ! D24 D(3,1,11,7) -134.4216 calculate D2E/DX2 analytically ! ! D25 D(3,1,11,12) -110.1142 calculate D2E/DX2 analytically ! ! D26 D(3,1,11,13) 4.0552 calculate D2E/DX2 analytically ! ! D27 D(3,1,11,14) 124.4174 calculate D2E/DX2 analytically ! ! D28 D(1,2,8,9) 169.0877 calculate D2E/DX2 analytically ! ! D29 D(1,2,8,10) -34.617 calculate D2E/DX2 analytically ! ! D30 D(1,2,8,15) 85.3458 calculate D2E/DX2 analytically ! ! D31 D(1,2,8,16) 56.3315 calculate D2E/DX2 analytically ! ! D32 D(4,2,8,9) -0.6591 calculate D2E/DX2 analytically ! ! D33 D(4,2,8,10) 155.6362 calculate D2E/DX2 analytically ! ! D34 D(4,2,8,15) -84.401 calculate D2E/DX2 analytically ! ! D35 D(4,2,8,16) -113.4152 calculate D2E/DX2 analytically ! ! D36 D(1,2,14,9) -160.3364 calculate D2E/DX2 analytically ! ! D37 D(1,2,14,10) -101.1924 calculate D2E/DX2 analytically ! ! D38 D(1,2,14,11) 0.0166 calculate D2E/DX2 analytically ! ! D39 D(1,2,14,15) 120.3817 calculate D2E/DX2 analytically ! ! D40 D(1,2,14,16) -125.4342 calculate D2E/DX2 analytically ! ! D41 D(4,2,14,9) 75.2667 calculate D2E/DX2 analytically ! ! D42 D(4,2,14,10) 134.4107 calculate D2E/DX2 analytically ! ! D43 D(4,2,14,11) -124.3804 calculate D2E/DX2 analytically ! ! D44 D(4,2,14,15) -4.0152 calculate D2E/DX2 analytically ! ! D45 D(4,2,14,16) 110.1689 calculate D2E/DX2 analytically ! ! D46 D(1,11,14,2) -0.0085 calculate D2E/DX2 analytically ! ! D47 D(1,11,14,8) 23.2717 calculate D2E/DX2 analytically ! ! D48 D(1,11,14,9) 20.4959 calculate D2E/DX2 analytically ! ! D49 D(1,11,14,10) 49.4244 calculate D2E/DX2 analytically ! ! D50 D(1,11,14,15) -79.8839 calculate D2E/DX2 analytically ! ! D51 D(1,11,14,16) 125.5885 calculate D2E/DX2 analytically ! ! D52 D(5,11,14,2) -23.3132 calculate D2E/DX2 analytically ! ! D53 D(5,11,14,8) -0.033 calculate D2E/DX2 analytically ! ! D54 D(5,11,14,9) -2.8087 calculate D2E/DX2 analytically ! ! D55 D(5,11,14,10) 26.1198 calculate D2E/DX2 analytically ! ! D56 D(5,11,14,15) -103.1886 calculate D2E/DX2 analytically ! ! D57 D(5,11,14,16) 102.2838 calculate D2E/DX2 analytically ! ! D58 D(6,11,14,2) -20.5718 calculate D2E/DX2 analytically ! ! D59 D(6,11,14,8) 2.7084 calculate D2E/DX2 analytically ! ! D60 D(6,11,14,9) -0.0673 calculate D2E/DX2 analytically ! ! D61 D(6,11,14,10) 28.8612 calculate D2E/DX2 analytically ! ! D62 D(6,11,14,15) -100.4471 calculate D2E/DX2 analytically ! ! D63 D(6,11,14,16) 105.0253 calculate D2E/DX2 analytically ! ! D64 D(7,11,14,2) -49.4538 calculate D2E/DX2 analytically ! ! D65 D(7,11,14,8) -26.1736 calculate D2E/DX2 analytically ! ! D66 D(7,11,14,9) -28.9493 calculate D2E/DX2 analytically ! ! D67 D(7,11,14,10) -0.0208 calculate D2E/DX2 analytically ! ! D68 D(7,11,14,15) -129.3291 calculate D2E/DX2 analytically ! ! D69 D(7,11,14,16) 76.1433 calculate D2E/DX2 analytically ! ! D70 D(12,11,14,2) -125.6302 calculate D2E/DX2 analytically ! ! D71 D(12,11,14,8) -102.35 calculate D2E/DX2 analytically ! ! D72 D(12,11,14,9) -105.1257 calculate D2E/DX2 analytically ! ! D73 D(12,11,14,10) -76.1973 calculate D2E/DX2 analytically ! ! D74 D(12,11,14,15) 154.4944 calculate D2E/DX2 analytically ! ! D75 D(12,11,14,16) -0.0332 calculate D2E/DX2 analytically ! ! D76 D(13,11,14,2) 79.8689 calculate D2E/DX2 analytically ! ! D77 D(13,11,14,8) 103.1491 calculate D2E/DX2 analytically ! ! D78 D(13,11,14,9) 100.3734 calculate D2E/DX2 analytically ! ! D79 D(13,11,14,10) 129.3018 calculate D2E/DX2 analytically ! ! D80 D(13,11,14,15) -0.0065 calculate D2E/DX2 analytically ! ! D81 D(13,11,14,16) -154.5341 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 1.254805 -0.699274 0.286605 2 6 0 1.255357 0.698251 0.286677 3 1 0 1.842755 -1.223528 1.057001 4 1 0 1.843717 1.221905 1.057179 5 6 0 0.383074 -1.414294 -0.512407 6 1 0 0.271254 -2.498245 -0.370590 7 1 0 0.088904 -1.047126 -1.507567 8 6 0 0.384281 1.414259 -0.512150 9 1 0 0.273213 2.498216 -0.369904 10 1 0 0.089766 1.047543 -1.507364 11 6 0 -1.456112 -0.690969 0.252221 12 1 0 -2.001259 -1.241252 -0.529108 13 1 0 -1.300721 -1.240489 1.191963 14 6 0 -1.455880 0.691891 0.251888 15 1 0 -1.300412 1.241804 1.191376 16 1 0 -2.000371 1.241987 -0.529995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397525 0.000000 3 H 1.101834 2.152132 0.000000 4 H 2.152099 1.101841 2.445433 0.000000 5 C 1.381879 2.421210 2.151767 3.398032 0.000000 6 H 2.153038 3.408525 2.476396 4.283769 1.098893 7 H 2.167805 2.761569 3.111932 3.847830 1.100769 8 C 2.421331 1.381870 3.398132 2.151685 2.828553 9 H 3.408588 2.153040 4.283795 2.476291 3.916645 10 H 2.761704 2.167762 3.847948 3.111853 2.671444 11 C 2.711148 3.046832 3.437123 3.898194 2.119071 12 H 3.400159 3.877206 4.158425 4.833972 2.390662 13 H 2.764652 3.333435 3.146418 3.996128 2.402135 14 C 3.047025 2.711468 3.898465 3.437550 2.898606 15 H 3.333996 2.765119 3.996926 3.147054 3.576571 16 H 3.877048 3.400348 4.833936 4.158911 3.568886 6 7 8 9 10 6 H 0.000000 7 H 1.852489 0.000000 8 C 3.916695 2.671426 0.000000 9 H 4.996461 3.727961 1.098878 0.000000 10 H 3.727976 2.094669 1.100759 1.852544 0.000000 11 C 2.576419 2.368708 2.898844 3.680829 2.916899 12 H 2.601821 2.315998 3.569710 4.379748 3.250839 13 H 2.548456 3.042353 3.576440 4.346793 3.801961 14 C 3.680685 2.916542 2.119378 2.576664 2.368645 15 H 4.347164 3.801801 2.402068 2.548031 3.041962 16 H 4.378930 3.249732 2.390933 2.602484 2.315541 11 12 13 14 15 11 C 0.000000 12 H 1.100214 0.000000 13 H 1.099652 1.858182 0.000000 14 C 1.382860 2.155095 2.154509 0.000000 15 H 2.154499 3.101100 2.482293 1.099642 0.000000 16 H 2.155087 2.483239 3.101183 1.100190 1.858241 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.254806 -0.699273 -0.286605 2 6 0 -1.255357 0.698252 -0.286677 3 1 0 -1.842756 -1.223527 -1.057001 4 1 0 -1.843716 1.221906 -1.057179 5 6 0 -0.383075 -1.414294 0.512407 6 1 0 -0.271256 -2.498245 0.370590 7 1 0 -0.088905 -1.047126 1.507567 8 6 0 -0.384280 1.414259 0.512150 9 1 0 -0.273211 2.498216 0.369904 10 1 0 -0.089765 1.047543 1.507364 11 6 0 1.456111 -0.690970 -0.252221 12 1 0 2.001258 -1.241253 0.529108 13 1 0 1.300720 -1.240490 -1.191963 14 6 0 1.455880 0.691890 -0.251888 15 1 0 1.300413 1.241803 -1.191376 16 1 0 2.000372 1.241986 0.529995 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763977 3.8583913 2.4541278 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1997102550 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 file: "E:\3rdyearcomplab\Module3\dielsalder\TS\dielsalder_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.000000 0.000000 1.000000 0.000000 Ang= 180.00 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=883444. SCF Done: E(RAM1) = 0.111654683355 A.U. after 5 cycles Convg = 0.8694D-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 nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 48 RMS=1.70D-02 Max=1.21D-01 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.43D-03 Max=4.00D-02 LinEq1: Iter= 2 NonCon= 48 RMS=7.02D-04 Max=7.13D-03 LinEq1: Iter= 3 NonCon= 48 RMS=1.34D-04 Max=1.14D-03 LinEq1: Iter= 4 NonCon= 48 RMS=2.36D-05 Max=1.77D-04 LinEq1: Iter= 5 NonCon= 20 RMS=3.05D-06 Max=2.72D-05 LinEq1: Iter= 6 NonCon= 0 RMS=6.20D-07 Max=5.59D-06 Linear equations converged to 1.000D-06 1.000D-05 after 6 iterations. 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 -- -1.36475 -1.17081 -1.10552 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61837 -0.58401 -0.53127 -0.51041 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43860 -0.42475 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16856 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20522 0.20546 0.20737 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165134 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165130 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.878522 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878549 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169115 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897625 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.890071 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169163 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897605 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890068 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212113 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895357 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 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 0.892025 0.000000 0.000000 0.000000 14 C 0.000000 4.212160 0.000000 0.000000 15 H 0.000000 0.000000 0.892006 0.000000 16 H 0.000000 0.000000 0.000000 0.895358 Mulliken atomic charges: 1 1 C -0.165134 2 C -0.165130 3 H 0.121478 4 H 0.121451 5 C -0.169115 6 H 0.102375 7 H 0.109929 8 C -0.169163 9 H 0.102395 10 H 0.109932 11 C -0.212113 12 H 0.104643 13 H 0.107975 14 C -0.212160 15 H 0.107994 16 H 0.104642 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043656 2 C -0.043678 5 C 0.043189 8 C 0.043164 11 C 0.000505 14 C 0.000476 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.165134 2 C -0.165130 3 H 0.121478 4 H 0.121451 5 C -0.169115 6 H 0.102375 7 H 0.109929 8 C -0.169163 9 H 0.102395 10 H 0.109932 11 C -0.212113 12 H 0.104643 13 H 0.107975 14 C -0.212160 15 H 0.107994 16 H 0.104642 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.043656 2 C -0.043678 3 H 0.000000 4 H 0.000000 5 C 0.043189 6 H 0.000000 7 H 0.000000 8 C 0.043164 9 H 0.000000 10 H 0.000000 11 C 0.000505 12 H 0.000000 13 H 0.000000 14 C 0.000476 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5458 Y= 0.0000 Z= 0.1267 Tot= 0.5603 N-N= 1.421997102550D+02 E-N=-2.403671012519D+02 KE=-2.140088014482D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.348 0.001 63.272 7.302 0.004 28.361 Calling FoFJK, ICntrl= 100147 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 -0.000006498 0.000067098 -0.000033997 2 6 0.000003589 -0.000034919 -0.000000137 3 1 -0.000007204 0.000000929 0.000002509 4 1 -0.000003940 -0.000002389 0.000005809 5 6 0.000015420 -0.000007887 0.000007870 6 1 -0.000003583 0.000002557 0.000003887 7 1 -0.000000926 0.000004334 0.000002190 8 6 0.000008928 -0.000035346 0.000010860 9 1 0.000000072 0.000001886 -0.000002169 10 1 0.000000406 0.000004000 -0.000006057 11 6 -0.000012306 -0.000072349 0.000012093 12 1 0.000001205 0.000011152 -0.000009306 13 1 -0.000003238 -0.000014400 -0.000002921 14 6 0.000024377 0.000057644 0.000020622 15 1 -0.000005778 0.000020820 -0.000004102 16 1 -0.000010525 -0.000003129 -0.000007150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072349 RMS 0.000020384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053897 RMS 0.000007107 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 --- -0.04360 0.00070 0.00514 0.00642 0.00647 Eigenvalues --- 0.00712 0.00932 0.01155 0.01214 0.01283 Eigenvalues --- 0.01381 0.01529 0.01560 0.01948 0.02060 Eigenvalues --- 0.02175 0.02212 0.02519 0.02989 0.03753 Eigenvalues --- 0.04012 0.04582 0.04681 0.05095 0.06793 Eigenvalues --- 0.06951 0.08290 0.09811 0.23991 0.24261 Eigenvalues --- 0.27976 0.28047 0.28145 0.28873 0.29740 Eigenvalues --- 0.30074 0.35053 0.35842 0.36895 0.47946 Eigenvalues --- 0.48027 0.68957 Eigenvectors required to have negative eigenvalues: R10 R17 R13 R20 D11 1 0.33986 0.33968 0.20179 0.20170 -0.17512 D29 R11 R19 R12 R18 1 0.17509 0.16118 0.16117 0.15453 0.15439 RFO step: Lambda0=2.568674114D-09 Lambda=-7.93020406D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020224 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 2.64094 -0.00005 0.00000 -0.00009 -0.00009 2.64085 R2 2.08216 0.00000 0.00000 0.00002 0.00002 2.08218 R3 2.61137 0.00000 0.00000 -0.00003 -0.00003 2.61134 R4 5.12333 0.00000 0.00000 0.00033 0.00033 5.12366 R5 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R6 2.61136 -0.00001 0.00000 -0.00002 -0.00002 2.61134 R7 5.12393 0.00000 0.00000 -0.00027 -0.00027 5.12366 R8 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07659 R9 2.08015 0.00000 0.00000 -0.00001 -0.00001 2.08015 R10 4.00446 0.00000 0.00000 0.00037 0.00037 4.00483 R11 4.51770 0.00000 0.00000 0.00033 0.00033 4.51803 R12 4.53938 0.00000 0.00000 0.00003 0.00003 4.53940 R13 4.86873 -0.00001 0.00000 0.00018 0.00018 4.86891 R14 4.47621 0.00000 0.00000 0.00007 0.00007 4.47628 R15 2.07658 0.00001 0.00000 0.00002 0.00002 2.07659 R16 2.08013 0.00000 0.00000 0.00001 0.00001 2.08015 R17 4.00504 0.00000 0.00000 -0.00021 -0.00021 4.00483 R18 4.53925 0.00000 0.00000 0.00015 0.00015 4.53940 R19 4.51821 0.00001 0.00000 -0.00017 -0.00017 4.51803 R20 4.86919 0.00000 0.00000 -0.00028 -0.00028 4.86891 R21 4.47609 0.00000 0.00000 0.00019 0.00019 4.47628 R22 2.07910 0.00000 0.00000 0.00001 0.00001 2.07911 R23 2.07804 0.00000 0.00000 -0.00003 -0.00003 2.07801 R24 2.61323 0.00005 0.00000 0.00010 0.00010 2.61333 R25 2.07802 0.00000 0.00000 -0.00001 -0.00001 2.07801 R26 2.07906 0.00000 0.00000 0.00005 0.00005 2.07911 A1 2.06639 -0.00001 0.00000 -0.00004 -0.00004 2.06635 A2 2.11496 0.00001 0.00000 0.00010 0.00010 2.11507 A3 1.56813 0.00001 0.00000 -0.00002 -0.00002 1.56811 A4 2.08829 -0.00001 0.00000 -0.00009 -0.00009 2.08820 A5 2.14586 -0.00001 0.00000 -0.00011 -0.00011 2.14576 A6 2.06633 0.00000 0.00000 0.00002 0.00002 2.06635 A7 2.11515 0.00000 0.00000 -0.00008 -0.00008 2.11507 A8 1.56806 0.00001 0.00000 0.00006 0.00006 1.56811 A9 2.08816 0.00000 0.00000 0.00004 0.00004 2.08820 A10 2.14602 0.00000 0.00000 -0.00026 -0.00026 2.14576 A11 2.09435 0.00001 0.00000 0.00003 0.00003 2.09438 A12 2.11616 -0.00001 0.00000 -0.00001 -0.00001 2.11615 A13 2.20899 0.00000 0.00000 -0.00007 -0.00007 2.20893 A14 1.56529 0.00001 0.00000 0.00033 0.00033 1.56563 A15 2.00259 0.00000 0.00000 0.00006 0.00006 2.00265 A16 1.54160 0.00000 0.00000 0.00025 0.00025 1.54186 A17 1.47914 -0.00001 0.00000 -0.00034 -0.00034 1.47881 A18 1.26926 0.00000 0.00000 -0.00040 -0.00040 1.26886 A19 2.01528 0.00000 0.00000 -0.00022 -0.00022 2.01506 A20 0.79626 0.00000 0.00000 -0.00002 -0.00002 0.79624 A21 2.09439 0.00000 0.00000 -0.00001 -0.00001 2.09438 A22 2.11611 0.00001 0.00000 0.00004 0.00004 2.11615 A23 1.56573 0.00001 0.00000 -0.00010 -0.00010 1.56564 A24 2.20891 0.00001 0.00000 0.00001 0.00001 2.20893 A25 2.00272 -0.00001 0.00000 -0.00007 -0.00007 2.00265 A26 1.47880 -0.00001 0.00000 0.00001 0.00001 1.47880 A27 1.54202 0.00000 0.00000 -0.00016 -0.00016 1.54187 A28 2.01487 0.00000 0.00000 0.00019 0.00019 2.01506 A29 1.26861 0.00000 0.00000 0.00024 0.00024 1.26885 A30 0.79625 0.00000 0.00000 -0.00001 -0.00001 0.79624 A31 0.83729 0.00000 0.00000 -0.00005 -0.00005 0.83724 A32 0.87207 0.00000 0.00000 -0.00006 -0.00006 0.87201 A33 2.09777 0.00000 0.00000 -0.00009 -0.00009 2.09768 A34 1.41652 0.00001 0.00000 0.00023 0.00023 1.41675 A35 1.57369 -0.00001 0.00000 -0.00021 -0.00021 1.57348 A36 1.91889 -0.00001 0.00000 -0.00005 -0.00005 1.91884 A37 0.76357 0.00000 0.00000 -0.00001 -0.00001 0.76355 A38 1.37931 0.00001 0.00000 0.00030 0.00030 1.37962 A39 1.32977 0.00000 0.00000 -0.00039 -0.00039 1.32938 A40 2.34801 -0.00001 0.00000 -0.00009 -0.00009 2.34793 A41 1.28740 0.00000 0.00000 -0.00029 -0.00029 1.28712 A42 2.05736 0.00000 0.00000 -0.00024 -0.00024 2.05711 A43 1.72144 -0.00001 0.00000 0.00016 0.00016 1.72160 A44 2.01193 0.00000 0.00000 0.00006 0.00006 2.01199 A45 2.09448 0.00000 0.00000 -0.00024 -0.00024 2.09424 A46 2.09428 0.00001 0.00000 0.00027 0.00027 2.09455 A47 0.83719 0.00000 0.00000 0.00005 0.00005 0.83724 A48 0.87198 0.00000 0.00000 0.00003 0.00003 0.87201 A49 1.57331 -0.00001 0.00000 0.00017 0.00017 1.57348 A50 1.41668 0.00001 0.00000 0.00007 0.00007 1.41676 A51 2.09764 0.00000 0.00000 0.00004 0.00004 2.09768 A52 1.91885 -0.00001 0.00000 -0.00001 -0.00001 1.91884 A53 0.76355 0.00000 0.00000 0.00001 0.00001 0.76355 A54 2.34788 -0.00001 0.00000 0.00005 0.00005 2.34793 A55 1.32917 0.00000 0.00000 0.00020 0.00020 1.32937 A56 1.37973 0.00001 0.00000 -0.00010 -0.00010 1.37963 A57 1.72181 -0.00001 0.00000 -0.00020 -0.00020 1.72161 A58 2.05693 0.00000 0.00000 0.00018 0.00018 2.05711 A59 1.28704 0.00000 0.00000 0.00008 0.00008 1.28711 A60 2.09428 0.00001 0.00000 0.00027 0.00027 2.09455 A61 2.09450 0.00000 0.00000 -0.00026 -0.00026 2.09424 A62 2.01208 -0.00001 0.00000 -0.00009 -0.00009 2.01199 D1 -0.00004 0.00000 0.00000 0.00003 0.00003 0.00000 D2 -2.96485 0.00000 0.00000 0.00019 0.00019 -2.96467 D3 -2.23566 0.00000 0.00000 0.00030 0.00030 -2.23536 D4 2.96484 0.00000 0.00000 -0.00017 -0.00017 2.96466 D5 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D6 0.72921 0.00000 0.00000 0.00010 0.00010 0.72931 D7 2.23548 0.00000 0.00000 -0.00012 -0.00012 2.23535 D8 -0.72934 0.00000 0.00000 0.00003 0.00003 -0.72931 D9 -0.00015 0.00000 0.00000 0.00014 0.00014 0.00000 D10 -2.95147 0.00000 0.00000 0.00021 0.00021 -2.95126 D11 0.60421 -0.00001 0.00000 -0.00002 -0.00002 0.60419 D12 -0.98412 0.00000 0.00000 0.00058 0.00058 -0.98354 D13 -1.48975 -0.00001 0.00000 0.00002 0.00002 -1.48973 D14 0.01122 0.00000 0.00000 0.00001 0.00001 0.01123 D15 -2.71629 0.00000 0.00000 -0.00022 -0.00022 -2.71651 D16 1.97857 0.00000 0.00000 0.00038 0.00038 1.97894 D17 1.47294 -0.00001 0.00000 -0.00019 -0.00019 1.47275 D18 2.79808 0.00000 0.00000 0.00016 0.00016 2.79823 D19 1.76588 0.00000 0.00000 0.00012 0.00012 1.76601 D20 2.19013 -0.00001 0.00000 -0.00077 -0.00077 2.18936 D21 -2.10043 -0.00001 0.00000 -0.00057 -0.00057 -2.10100 D22 0.00029 0.00000 0.00000 -0.00028 -0.00028 0.00001 D23 -1.31391 0.00000 0.00000 0.00004 0.00004 -1.31386 D24 -2.34610 0.00000 0.00000 0.00001 0.00001 -2.34609 D25 -1.92185 -0.00001 0.00000 -0.00088 -0.00088 -1.92274 D26 0.07078 -0.00001 0.00000 -0.00069 -0.00069 0.07009 D27 2.17149 0.00000 0.00000 -0.00040 -0.00040 2.17110 D28 2.95114 0.00001 0.00000 0.00012 0.00012 2.95125 D29 -0.60418 0.00000 0.00000 -0.00001 -0.00001 -0.60419 D30 1.48957 0.00001 0.00000 0.00017 0.00017 1.48973 D31 0.98317 0.00001 0.00000 0.00036 0.00036 0.98353 D32 -0.01150 0.00000 0.00000 0.00027 0.00027 -0.01123 D33 2.71636 0.00000 0.00000 0.00015 0.00015 2.71651 D34 -1.47307 0.00001 0.00000 0.00032 0.00032 -1.47275 D35 -1.97947 0.00000 0.00000 0.00051 0.00051 -1.97896 D36 -2.79840 0.00000 0.00000 0.00016 0.00016 -2.79824 D37 -1.76614 0.00000 0.00000 0.00013 0.00013 -1.76601 D38 0.00029 0.00000 0.00000 -0.00028 -0.00028 0.00001 D39 2.10106 0.00001 0.00000 -0.00004 -0.00004 2.10101 D40 -2.18924 0.00001 0.00000 -0.00010 -0.00010 -2.18934 D41 1.31365 0.00000 0.00000 0.00021 0.00021 1.31386 D42 2.34591 0.00000 0.00000 0.00018 0.00018 2.34609 D43 -2.17085 0.00000 0.00000 -0.00023 -0.00023 -2.17108 D44 -0.07008 0.00001 0.00000 0.00000 0.00000 -0.07007 D45 1.92281 0.00000 0.00000 -0.00006 -0.00006 1.92275 D46 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D47 0.40617 0.00000 0.00000 0.00035 0.00035 0.40652 D48 0.35772 0.00000 0.00000 0.00064 0.00064 0.35836 D49 0.86262 0.00000 0.00000 0.00024 0.00024 0.86285 D50 -1.39424 0.00000 0.00000 -0.00001 -0.00001 -1.39425 D51 2.19193 0.00000 0.00000 0.00021 0.00021 2.19214 D52 -0.40689 0.00000 0.00000 0.00036 0.00036 -0.40653 D53 -0.00058 0.00000 0.00000 0.00057 0.00057 -0.00001 D54 -0.04902 0.00000 0.00000 0.00086 0.00086 -0.04817 D55 0.45588 0.00000 0.00000 0.00045 0.00045 0.45632 D56 -1.80098 0.00000 0.00000 0.00020 0.00020 -1.80078 D57 1.78519 0.00000 0.00000 0.00042 0.00042 1.78561 D58 -0.35905 0.00000 0.00000 0.00066 0.00066 -0.35839 D59 0.04727 0.00000 0.00000 0.00086 0.00086 0.04813 D60 -0.00117 0.00000 0.00000 0.00115 0.00115 -0.00002 D61 0.50372 0.00000 0.00000 0.00075 0.00075 0.50447 D62 -1.75313 0.00000 0.00000 0.00050 0.00050 -1.75264 D63 1.83304 0.00000 0.00000 0.00072 0.00072 1.83376 D64 -0.86313 0.00000 0.00000 0.00027 0.00027 -0.86286 D65 -0.45681 0.00000 0.00000 0.00047 0.00047 -0.45634 D66 -0.50526 0.00000 0.00000 0.00076 0.00076 -0.50450 D67 -0.00036 0.00000 0.00000 0.00036 0.00036 -0.00001 D68 -2.25722 0.00000 0.00000 0.00011 0.00011 -2.25711 D69 1.32895 0.00000 0.00000 0.00033 0.00033 1.32928 D70 -2.19266 0.00001 0.00000 0.00051 0.00051 -2.19215 D71 -1.78634 0.00000 0.00000 0.00072 0.00072 -1.78563 D72 -1.83479 0.00000 0.00000 0.00101 0.00101 -1.83378 D73 -1.32989 0.00000 0.00000 0.00060 0.00060 -1.32929 D74 2.69644 0.00000 0.00000 0.00035 0.00035 2.69679 D75 -0.00058 0.00000 0.00000 0.00057 0.00057 -0.00001 D76 1.39397 0.00000 0.00000 0.00026 0.00026 1.39424 D77 1.80029 0.00000 0.00000 0.00047 0.00047 1.80076 D78 1.75185 0.00000 0.00000 0.00076 0.00076 1.75261 D79 2.25674 0.00000 0.00000 0.00035 0.00035 2.25710 D80 -0.00011 0.00000 0.00000 0.00011 0.00011 -0.00001 D81 -2.69713 0.00000 0.00000 0.00033 0.00033 -2.69680 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001022 0.001800 YES RMS Displacement 0.000202 0.001200 YES Predicted change in Energy=-3.836668D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3975 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1018 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3819 -DE/DX = 0.0 ! ! R4 R(1,11) 2.7111 -DE/DX = 0.0 ! ! R5 R(2,4) 1.1018 -DE/DX = 0.0 ! ! R6 R(2,8) 1.3819 -DE/DX = 0.0 ! ! R7 R(2,14) 2.7115 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0989 -DE/DX = 0.0 ! ! R9 R(5,7) 1.1008 -DE/DX = 0.0 ! ! R10 R(5,11) 2.1191 -DE/DX = 0.0 ! ! R11 R(5,12) 2.3907 -DE/DX = 0.0 ! ! R12 R(5,13) 2.4021 -DE/DX = 0.0 ! ! R13 R(6,11) 2.5764 -DE/DX = 0.0 ! ! R14 R(7,11) 2.3687 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0989 -DE/DX = 0.0 ! ! R16 R(8,10) 1.1008 -DE/DX = 0.0 ! ! R17 R(8,14) 2.1194 -DE/DX = 0.0 ! ! R18 R(8,15) 2.4021 -DE/DX = 0.0 ! ! R19 R(8,16) 2.3909 -DE/DX = 0.0 ! ! R20 R(9,14) 2.5767 -DE/DX = 0.0 ! ! R21 R(10,14) 2.3686 -DE/DX = 0.0 ! ! R22 R(11,12) 1.1002 -DE/DX = 0.0 ! ! R23 R(11,13) 1.0997 -DE/DX = 0.0 ! ! R24 R(11,14) 1.3829 -DE/DX = 0.0001 ! ! R25 R(14,15) 1.0996 -DE/DX = 0.0 ! ! R26 R(14,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3955 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.1784 -DE/DX = 0.0 ! ! A3 A(2,1,11) 89.8472 -DE/DX = 0.0 ! ! A4 A(3,1,5) 119.6503 -DE/DX = 0.0 ! ! A5 A(3,1,11) 122.9488 -DE/DX = 0.0 ! ! A6 A(1,2,4) 118.3919 -DE/DX = 0.0 ! ! A7 A(1,2,8) 121.1892 -DE/DX = 0.0 ! ! A8 A(1,2,14) 89.8429 -DE/DX = 0.0 ! ! A9 A(4,2,8) 119.6427 -DE/DX = 0.0 ! ! A10 A(4,2,14) 122.9577 -DE/DX = 0.0 ! ! A11 A(1,5,6) 119.9975 -DE/DX = 0.0 ! ! A12 A(1,5,7) 121.2468 -DE/DX = 0.0 ! ! A13 A(1,5,12) 126.5659 -DE/DX = 0.0 ! ! A14 A(1,5,13) 89.6847 -DE/DX = 0.0 ! ! A15 A(6,5,7) 114.7399 -DE/DX = 0.0 ! ! A16 A(6,5,12) 88.3274 -DE/DX = 0.0 ! ! A17 A(6,5,13) 84.7487 -DE/DX = 0.0 ! ! A18 A(7,5,12) 72.723 -DE/DX = 0.0 ! ! A19 A(7,5,13) 115.4671 -DE/DX = 0.0 ! ! A20 A(12,5,13) 45.6225 -DE/DX = 0.0 ! ! A21 A(2,8,9) 119.9994 -DE/DX = 0.0 ! ! A22 A(2,8,10) 121.2442 -DE/DX = 0.0 ! ! A23 A(2,8,15) 89.7099 -DE/DX = 0.0 ! ! A24 A(2,8,16) 126.5615 -DE/DX = 0.0 ! ! A25 A(9,8,10) 114.7473 -DE/DX = 0.0 ! ! A26 A(9,8,15) 84.7287 -DE/DX = 0.0 ! ! A27 A(9,8,16) 88.3515 -DE/DX = 0.0 ! ! A28 A(10,8,15) 115.4436 -DE/DX = 0.0 ! ! A29 A(10,8,16) 72.6862 -DE/DX = 0.0 ! ! A30 A(15,8,16) 45.6221 -DE/DX = 0.0 ! ! A31 A(1,11,6) 47.9732 -DE/DX = 0.0 ! ! A32 A(1,11,7) 49.9659 -DE/DX = 0.0 ! ! A33 A(1,11,12) 120.1936 -DE/DX = 0.0 ! ! A34 A(1,11,13) 81.1605 -DE/DX = 0.0 ! ! A35 A(1,11,14) 90.1661 -DE/DX = 0.0 ! ! A36 A(5,11,14) 109.9444 -DE/DX = 0.0 ! ! A37 A(6,11,7) 43.7491 -DE/DX = 0.0 ! ! A38 A(6,11,12) 79.0289 -DE/DX = 0.0 ! ! A39 A(6,11,13) 76.1903 -DE/DX = 0.0 ! ! A40 A(6,11,14) 134.5312 -DE/DX = 0.0 ! ! A41 A(7,11,12) 73.7628 -DE/DX = 0.0 ! ! A42 A(7,11,13) 117.8778 -DE/DX = 0.0 ! ! A43 A(7,11,14) 98.631 -DE/DX = 0.0 ! ! A44 A(12,11,13) 115.2752 -DE/DX = 0.0 ! ! A45 A(12,11,14) 120.0048 -DE/DX = 0.0 ! ! A46 A(13,11,14) 119.9936 -DE/DX = 0.0 ! ! A47 A(2,14,9) 47.9677 -DE/DX = 0.0 ! ! A48 A(2,14,10) 49.9608 -DE/DX = 0.0 ! ! A49 A(2,14,11) 90.1438 -DE/DX = 0.0 ! ! A50 A(2,14,15) 81.17 -DE/DX = 0.0 ! ! A51 A(2,14,16) 120.1861 -DE/DX = 0.0 ! ! A52 A(8,14,11) 109.9422 -DE/DX = 0.0 ! ! A53 A(9,14,10) 43.748 -DE/DX = 0.0 ! ! A54 A(9,14,11) 134.5236 -DE/DX = 0.0 ! ! A55 A(9,14,15) 76.156 -DE/DX = 0.0 ! ! A56 A(9,14,16) 79.0528 -DE/DX = 0.0 ! ! A57 A(10,14,11) 98.6523 -DE/DX = 0.0 ! ! A58 A(10,14,15) 117.8533 -DE/DX = 0.0 ! ! A59 A(10,14,16) 73.7418 -DE/DX = 0.0 ! ! A60 A(11,14,15) 119.9935 -DE/DX = 0.0 ! ! A61 A(11,14,16) 120.0059 -DE/DX = 0.0 ! ! A62 A(15,14,16) 115.2839 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.002 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) -169.8735 -DE/DX = 0.0 ! ! D3 D(3,1,2,14) -128.094 -DE/DX = 0.0 ! ! D4 D(5,1,2,4) 169.8725 -DE/DX = 0.0 ! ! D5 D(5,1,2,8) 0.001 -DE/DX = 0.0 ! ! D6 D(5,1,2,14) 41.7806 -DE/DX = 0.0 ! ! D7 D(11,1,2,4) 128.0835 -DE/DX = 0.0 ! ! D8 D(11,1,2,8) -41.788 -DE/DX = 0.0 ! ! D9 D(11,1,2,14) -0.0085 -DE/DX = 0.0 ! ! D10 D(2,1,5,6) -169.1067 -DE/DX = 0.0 ! ! D11 D(2,1,5,7) 34.6185 -DE/DX = 0.0 ! ! D12 D(2,1,5,12) -56.386 -DE/DX = 0.0 ! ! D13 D(2,1,5,13) -85.3563 -DE/DX = 0.0 ! ! D14 D(3,1,5,6) 0.6427 -DE/DX = 0.0 ! ! D15 D(3,1,5,7) -155.6321 -DE/DX = 0.0 ! ! D16 D(3,1,5,12) 113.3635 -DE/DX = 0.0 ! ! D17 D(3,1,5,13) 84.3932 -DE/DX = 0.0 ! ! D18 D(2,1,11,6) 160.3179 -DE/DX = 0.0 ! ! D19 D(2,1,11,7) 101.1776 -DE/DX = 0.0 ! ! D20 D(2,1,11,12) 125.485 -DE/DX = 0.0 ! ! D21 D(2,1,11,13) -120.3456 -DE/DX = 0.0 ! ! D22 D(2,1,11,14) 0.0166 -DE/DX = 0.0 ! ! D23 D(3,1,11,6) -75.2813 -DE/DX = 0.0 ! ! D24 D(3,1,11,7) -134.4216 -DE/DX = 0.0 ! ! D25 D(3,1,11,12) -110.1142 -DE/DX = 0.0 ! ! D26 D(3,1,11,13) 4.0552 -DE/DX = 0.0 ! ! D27 D(3,1,11,14) 124.4174 -DE/DX = 0.0 ! ! D28 D(1,2,8,9) 169.0877 -DE/DX = 0.0 ! ! D29 D(1,2,8,10) -34.617 -DE/DX = 0.0 ! ! D30 D(1,2,8,15) 85.3458 -DE/DX = 0.0 ! ! D31 D(1,2,8,16) 56.3315 -DE/DX = 0.0 ! ! D32 D(4,2,8,9) -0.6591 -DE/DX = 0.0 ! ! D33 D(4,2,8,10) 155.6362 -DE/DX = 0.0 ! ! D34 D(4,2,8,15) -84.401 -DE/DX = 0.0 ! ! D35 D(4,2,8,16) -113.4152 -DE/DX = 0.0 ! ! D36 D(1,2,14,9) -160.3364 -DE/DX = 0.0 ! ! D37 D(1,2,14,10) -101.1924 -DE/DX = 0.0 ! ! D38 D(1,2,14,11) 0.0166 -DE/DX = 0.0 ! ! D39 D(1,2,14,15) 120.3817 -DE/DX = 0.0 ! ! D40 D(1,2,14,16) -125.4342 -DE/DX = 0.0 ! ! D41 D(4,2,14,9) 75.2667 -DE/DX = 0.0 ! ! D42 D(4,2,14,10) 134.4107 -DE/DX = 0.0 ! ! D43 D(4,2,14,11) -124.3804 -DE/DX = 0.0 ! ! D44 D(4,2,14,15) -4.0152 -DE/DX = 0.0 ! ! D45 D(4,2,14,16) 110.1689 -DE/DX = 0.0 ! ! D46 D(1,11,14,2) -0.0085 -DE/DX = 0.0 ! ! D47 D(1,11,14,8) 23.2717 -DE/DX = 0.0 ! ! D48 D(1,11,14,9) 20.4959 -DE/DX = 0.0 ! ! D49 D(1,11,14,10) 49.4244 -DE/DX = 0.0 ! ! D50 D(1,11,14,15) -79.8839 -DE/DX = 0.0 ! ! D51 D(1,11,14,16) 125.5885 -DE/DX = 0.0 ! ! D52 D(5,11,14,2) -23.3132 -DE/DX = 0.0 ! ! D53 D(5,11,14,8) -0.033 -DE/DX = 0.0 ! ! D54 D(5,11,14,9) -2.8087 -DE/DX = 0.0 ! ! D55 D(5,11,14,10) 26.1198 -DE/DX = 0.0 ! ! D56 D(5,11,14,15) -103.1886 -DE/DX = 0.0 ! ! D57 D(5,11,14,16) 102.2838 -DE/DX = 0.0 ! ! D58 D(6,11,14,2) -20.5718 -DE/DX = 0.0 ! ! D59 D(6,11,14,8) 2.7084 -DE/DX = 0.0 ! ! D60 D(6,11,14,9) -0.0673 -DE/DX = 0.0 ! ! D61 D(6,11,14,10) 28.8612 -DE/DX = 0.0 ! ! D62 D(6,11,14,15) -100.4471 -DE/DX = 0.0 ! ! D63 D(6,11,14,16) 105.0253 -DE/DX = 0.0 ! ! D64 D(7,11,14,2) -49.4538 -DE/DX = 0.0 ! ! D65 D(7,11,14,8) -26.1736 -DE/DX = 0.0 ! ! D66 D(7,11,14,9) -28.9493 -DE/DX = 0.0 ! ! D67 D(7,11,14,10) -0.0208 -DE/DX = 0.0 ! ! D68 D(7,11,14,15) -129.3291 -DE/DX = 0.0 ! ! D69 D(7,11,14,16) 76.1433 -DE/DX = 0.0 ! ! D70 D(12,11,14,2) -125.6302 -DE/DX = 0.0 ! ! D71 D(12,11,14,8) -102.35 -DE/DX = 0.0 ! ! D72 D(12,11,14,9) -105.1257 -DE/DX = 0.0 ! ! D73 D(12,11,14,10) -76.1973 -DE/DX = 0.0 ! ! D74 D(12,11,14,15) 154.4944 -DE/DX = 0.0 ! ! D75 D(12,11,14,16) -0.0332 -DE/DX = 0.0 ! ! D76 D(13,11,14,2) 79.8689 -DE/DX = 0.0 ! ! D77 D(13,11,14,8) 103.1491 -DE/DX = 0.0 ! ! D78 D(13,11,14,9) 100.3734 -DE/DX = 0.0 ! ! D79 D(13,11,14,10) 129.3018 -DE/DX = 0.0 ! ! D80 D(13,11,14,15) -0.0065 -DE/DX = 0.0 ! ! D81 D(13,11,14,16) -154.5341 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.254805 -0.699274 0.286605 2 6 0 1.255357 0.698251 0.286677 3 1 0 1.842755 -1.223528 1.057001 4 1 0 1.843717 1.221905 1.057179 5 6 0 0.383074 -1.414294 -0.512407 6 1 0 0.271254 -2.498245 -0.370590 7 1 0 0.088904 -1.047126 -1.507567 8 6 0 0.384281 1.414259 -0.512150 9 1 0 0.273213 2.498216 -0.369904 10 1 0 0.089766 1.047543 -1.507364 11 6 0 -1.456112 -0.690969 0.252221 12 1 0 -2.001259 -1.241252 -0.529108 13 1 0 -1.300721 -1.240489 1.191963 14 6 0 -1.455880 0.691891 0.251888 15 1 0 -1.300412 1.241804 1.191376 16 1 0 -2.000371 1.241987 -0.529995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397525 0.000000 3 H 1.101834 2.152132 0.000000 4 H 2.152099 1.101841 2.445433 0.000000 5 C 1.381879 2.421210 2.151767 3.398032 0.000000 6 H 2.153038 3.408525 2.476396 4.283769 1.098893 7 H 2.167805 2.761569 3.111932 3.847830 1.100769 8 C 2.421331 1.381870 3.398132 2.151685 2.828553 9 H 3.408588 2.153040 4.283795 2.476291 3.916645 10 H 2.761704 2.167762 3.847948 3.111853 2.671444 11 C 2.711148 3.046832 3.437123 3.898194 2.119071 12 H 3.400159 3.877206 4.158425 4.833972 2.390662 13 H 2.764652 3.333435 3.146418 3.996128 2.402135 14 C 3.047025 2.711468 3.898465 3.437550 2.898606 15 H 3.333996 2.765119 3.996926 3.147054 3.576571 16 H 3.877048 3.400348 4.833936 4.158911 3.568886 6 7 8 9 10 6 H 0.000000 7 H 1.852489 0.000000 8 C 3.916695 2.671426 0.000000 9 H 4.996461 3.727961 1.098878 0.000000 10 H 3.727976 2.094669 1.100759 1.852544 0.000000 11 C 2.576419 2.368708 2.898844 3.680829 2.916899 12 H 2.601821 2.315998 3.569710 4.379748 3.250839 13 H 2.548456 3.042353 3.576440 4.346793 3.801961 14 C 3.680685 2.916542 2.119378 2.576664 2.368645 15 H 4.347164 3.801801 2.402068 2.548031 3.041962 16 H 4.378930 3.249732 2.390933 2.602484 2.315541 11 12 13 14 15 11 C 0.000000 12 H 1.100214 0.000000 13 H 1.099652 1.858182 0.000000 14 C 1.382860 2.155095 2.154509 0.000000 15 H 2.154499 3.101100 2.482293 1.099642 0.000000 16 H 2.155087 2.483239 3.101183 1.100190 1.858241 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.254806 -0.699273 -0.286605 2 6 0 -1.255357 0.698252 -0.286677 3 1 0 -1.842756 -1.223527 -1.057001 4 1 0 -1.843716 1.221906 -1.057179 5 6 0 -0.383075 -1.414294 0.512407 6 1 0 -0.271256 -2.498245 0.370590 7 1 0 -0.088905 -1.047126 1.507567 8 6 0 -0.384280 1.414259 0.512150 9 1 0 -0.273211 2.498216 0.369904 10 1 0 -0.089765 1.047543 1.507364 11 6 0 1.456111 -0.690970 -0.252221 12 1 0 2.001258 -1.241253 0.529108 13 1 0 1.300720 -1.240490 -1.191963 14 6 0 1.455880 0.691890 -0.251888 15 1 0 1.300413 1.241803 -1.191376 16 1 0 2.000372 1.241986 0.529995 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763977 3.8583913 2.4541278 1|1|UNPC-CHWS-129|FTS|RAM1|ZDO|C6H10|HL1910|18-Mar-2013|0||# opt=(calc fc,ts,modredundant) freq ram1 scrf=check guess=input geom=connectivity ||diels_opt||0,1|C,1.254805,-0.699274,0.286605|C,1.255357,0.698251,0.2 86677|H,1.842755,-1.223528,1.057001|H,1.843717,1.221905,1.057179|C,0.3 83074,-1.414294,-0.512407|H,0.271254,-2.498245,-0.37059|H,0.088904,-1. 047126,-1.507567|C,0.384281,1.414259,-0.51215|H,0.273213,2.498216,-0.3 69904|H,0.089766,1.047543,-1.507364|C,-1.456112,-0.690969,0.252221|H,- 2.001259,-1.241252,-0.529108|H,-1.300721,-1.240489,1.191963|C,-1.45588 ,0.691891,0.251888|H,-1.300412,1.241804,1.191376|H,-2.000371,1.241987, -0.529995||Version=EM64W-G09RevC.01|State=1-A|HF=0.1116547|RMSD=8.694e -009|RMSF=2.038e-005|Dipole=-0.214735,-0.0000166,-0.0498367|Polar=0.,0 .,0.,0.,0.,0.|PG=C01 [X(C6H10)]||@ REPARTEE - WHAT YOU THINK OF AFTER YOU BECOME A DEPARTEE. Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 18 15:29:17 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: E:\3rdyearcomplab\Module3\dielsalder\TS\dielsalder_ts_unfreeze.chk --------- diels_opt --------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.254805,-0.699274,0.286605 C,0,1.255357,0.698251,0.286677 H,0,1.842755,-1.223528,1.057001 H,0,1.843717,1.221905,1.057179 C,0,0.383074,-1.414294,-0.512407 H,0,0.271254,-2.498245,-0.37059 H,0,0.088904,-1.047126,-1.507567 C,0,0.384281,1.414259,-0.51215 H,0,0.273213,2.498216,-0.369904 H,0,0.089766,1.047543,-1.507364 C,0,-1.456112,-0.690969,0.252221 H,0,-2.001259,-1.241252,-0.529108 H,0,-1.300721,-1.240489,1.191963 C,0,-1.45588,0.691891,0.251888 H,0,-1.300412,1.241804,1.191376 H,0,-2.000371,1.241987,-0.529995 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3975 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1018 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3819 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.7111 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.1018 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.3819 calculate D2E/DX2 analytically ! ! R7 R(2,14) 2.7115 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.0989 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.1008 calculate D2E/DX2 analytically ! ! R10 R(5,11) 2.1191 calculate D2E/DX2 analytically ! ! R11 R(5,12) 2.3907 calculate D2E/DX2 analytically ! ! R12 R(5,13) 2.4021 calculate D2E/DX2 analytically ! ! R13 R(6,11) 2.5764 calculate D2E/DX2 analytically ! ! R14 R(7,11) 2.3687 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.0989 calculate D2E/DX2 analytically ! ! R16 R(8,10) 1.1008 calculate D2E/DX2 analytically ! ! R17 R(8,14) 2.1194 calculate D2E/DX2 analytically ! ! R18 R(8,15) 2.4021 calculate D2E/DX2 analytically ! ! R19 R(8,16) 2.3909 calculate D2E/DX2 analytically ! ! R20 R(9,14) 2.5767 calculate D2E/DX2 analytically ! ! R21 R(10,14) 2.3686 calculate D2E/DX2 analytically ! ! R22 R(11,12) 1.1002 calculate D2E/DX2 analytically ! ! R23 R(11,13) 1.0997 calculate D2E/DX2 analytically ! ! R24 R(11,14) 1.3829 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.0996 calculate D2E/DX2 analytically ! ! R26 R(14,16) 1.1002 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.3955 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.1784 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 89.8472 calculate D2E/DX2 analytically ! ! A4 A(3,1,5) 119.6503 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 122.9488 calculate D2E/DX2 analytically ! ! A6 A(1,2,4) 118.3919 calculate D2E/DX2 analytically ! ! A7 A(1,2,8) 121.1892 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 89.8429 calculate D2E/DX2 analytically ! ! A9 A(4,2,8) 119.6427 calculate D2E/DX2 analytically ! ! A10 A(4,2,14) 122.9577 calculate D2E/DX2 analytically ! ! A11 A(1,5,6) 119.9975 calculate D2E/DX2 analytically ! ! A12 A(1,5,7) 121.2468 calculate D2E/DX2 analytically ! ! A13 A(1,5,12) 126.5659 calculate D2E/DX2 analytically ! ! A14 A(1,5,13) 89.6847 calculate D2E/DX2 analytically ! ! A15 A(6,5,7) 114.7399 calculate D2E/DX2 analytically ! ! A16 A(6,5,12) 88.3274 calculate D2E/DX2 analytically ! ! A17 A(6,5,13) 84.7487 calculate D2E/DX2 analytically ! ! A18 A(7,5,12) 72.723 calculate D2E/DX2 analytically ! ! A19 A(7,5,13) 115.4671 calculate D2E/DX2 analytically ! ! A20 A(12,5,13) 45.6225 calculate D2E/DX2 analytically ! ! A21 A(2,8,9) 119.9994 calculate D2E/DX2 analytically ! ! A22 A(2,8,10) 121.2442 calculate D2E/DX2 analytically ! ! A23 A(2,8,15) 89.7099 calculate D2E/DX2 analytically ! ! A24 A(2,8,16) 126.5615 calculate D2E/DX2 analytically ! ! A25 A(9,8,10) 114.7473 calculate D2E/DX2 analytically ! ! A26 A(9,8,15) 84.7287 calculate D2E/DX2 analytically ! ! A27 A(9,8,16) 88.3515 calculate D2E/DX2 analytically ! ! A28 A(10,8,15) 115.4436 calculate D2E/DX2 analytically ! ! A29 A(10,8,16) 72.6862 calculate D2E/DX2 analytically ! ! A30 A(15,8,16) 45.6221 calculate D2E/DX2 analytically ! ! A31 A(1,11,6) 47.9732 calculate D2E/DX2 analytically ! ! A32 A(1,11,7) 49.9659 calculate D2E/DX2 analytically ! ! A33 A(1,11,12) 120.1936 calculate D2E/DX2 analytically ! ! A34 A(1,11,13) 81.1605 calculate D2E/DX2 analytically ! ! A35 A(1,11,14) 90.1661 calculate D2E/DX2 analytically ! ! A36 A(5,11,14) 109.9444 calculate D2E/DX2 analytically ! ! A37 A(6,11,7) 43.7491 calculate D2E/DX2 analytically ! ! A38 A(6,11,12) 79.0289 calculate D2E/DX2 analytically ! ! A39 A(6,11,13) 76.1903 calculate D2E/DX2 analytically ! ! A40 A(6,11,14) 134.5312 calculate D2E/DX2 analytically ! ! A41 A(7,11,12) 73.7628 calculate D2E/DX2 analytically ! ! A42 A(7,11,13) 117.8778 calculate D2E/DX2 analytically ! ! A43 A(7,11,14) 98.631 calculate D2E/DX2 analytically ! ! A44 A(12,11,13) 115.2752 calculate D2E/DX2 analytically ! ! A45 A(12,11,14) 120.0048 calculate D2E/DX2 analytically ! ! A46 A(13,11,14) 119.9936 calculate D2E/DX2 analytically ! ! A47 A(2,14,9) 47.9677 calculate D2E/DX2 analytically ! ! A48 A(2,14,10) 49.9608 calculate D2E/DX2 analytically ! ! A49 A(2,14,11) 90.1438 calculate D2E/DX2 analytically ! ! A50 A(2,14,15) 81.17 calculate D2E/DX2 analytically ! ! A51 A(2,14,16) 120.1861 calculate D2E/DX2 analytically ! ! A52 A(8,14,11) 109.9422 calculate D2E/DX2 analytically ! ! A53 A(9,14,10) 43.748 calculate D2E/DX2 analytically ! ! A54 A(9,14,11) 134.5236 calculate D2E/DX2 analytically ! ! A55 A(9,14,15) 76.156 calculate D2E/DX2 analytically ! ! A56 A(9,14,16) 79.0528 calculate D2E/DX2 analytically ! ! A57 A(10,14,11) 98.6523 calculate D2E/DX2 analytically ! ! A58 A(10,14,15) 117.8533 calculate D2E/DX2 analytically ! ! A59 A(10,14,16) 73.7418 calculate D2E/DX2 analytically ! ! A60 A(11,14,15) 119.9935 calculate D2E/DX2 analytically ! ! A61 A(11,14,16) 120.0059 calculate D2E/DX2 analytically ! ! A62 A(15,14,16) 115.2839 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.002 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,8) -169.8735 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,14) -128.094 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,4) 169.8725 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,8) 0.001 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,14) 41.7806 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,4) 128.0835 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,8) -41.788 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,14) -0.0085 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,6) -169.1067 calculate D2E/DX2 analytically ! ! D11 D(2,1,5,7) 34.6185 calculate D2E/DX2 analytically ! ! D12 D(2,1,5,12) -56.386 calculate D2E/DX2 analytically ! ! D13 D(2,1,5,13) -85.3563 calculate D2E/DX2 analytically ! ! D14 D(3,1,5,6) 0.6427 calculate D2E/DX2 analytically ! ! D15 D(3,1,5,7) -155.6321 calculate D2E/DX2 analytically ! ! D16 D(3,1,5,12) 113.3635 calculate D2E/DX2 analytically ! ! D17 D(3,1,5,13) 84.3932 calculate D2E/DX2 analytically ! ! D18 D(2,1,11,6) 160.3179 calculate D2E/DX2 analytically ! ! D19 D(2,1,11,7) 101.1776 calculate D2E/DX2 analytically ! ! D20 D(2,1,11,12) 125.485 calculate D2E/DX2 analytically ! ! D21 D(2,1,11,13) -120.3456 calculate D2E/DX2 analytically ! ! D22 D(2,1,11,14) 0.0166 calculate D2E/DX2 analytically ! ! D23 D(3,1,11,6) -75.2813 calculate D2E/DX2 analytically ! ! D24 D(3,1,11,7) -134.4216 calculate D2E/DX2 analytically ! ! D25 D(3,1,11,12) -110.1142 calculate D2E/DX2 analytically ! ! D26 D(3,1,11,13) 4.0552 calculate D2E/DX2 analytically ! ! D27 D(3,1,11,14) 124.4174 calculate D2E/DX2 analytically ! ! D28 D(1,2,8,9) 169.0877 calculate D2E/DX2 analytically ! ! D29 D(1,2,8,10) -34.617 calculate D2E/DX2 analytically ! ! D30 D(1,2,8,15) 85.3458 calculate D2E/DX2 analytically ! ! D31 D(1,2,8,16) 56.3315 calculate D2E/DX2 analytically ! ! D32 D(4,2,8,9) -0.6591 calculate D2E/DX2 analytically ! ! D33 D(4,2,8,10) 155.6362 calculate D2E/DX2 analytically ! ! D34 D(4,2,8,15) -84.401 calculate D2E/DX2 analytically ! ! D35 D(4,2,8,16) -113.4152 calculate D2E/DX2 analytically ! ! D36 D(1,2,14,9) -160.3364 calculate D2E/DX2 analytically ! ! D37 D(1,2,14,10) -101.1924 calculate D2E/DX2 analytically ! ! D38 D(1,2,14,11) 0.0166 calculate D2E/DX2 analytically ! ! D39 D(1,2,14,15) 120.3817 calculate D2E/DX2 analytically ! ! D40 D(1,2,14,16) -125.4342 calculate D2E/DX2 analytically ! ! D41 D(4,2,14,9) 75.2667 calculate D2E/DX2 analytically ! ! D42 D(4,2,14,10) 134.4107 calculate D2E/DX2 analytically ! ! D43 D(4,2,14,11) -124.3804 calculate D2E/DX2 analytically ! ! D44 D(4,2,14,15) -4.0152 calculate D2E/DX2 analytically ! ! D45 D(4,2,14,16) 110.1689 calculate D2E/DX2 analytically ! ! D46 D(1,11,14,2) -0.0085 calculate D2E/DX2 analytically ! ! D47 D(1,11,14,8) 23.2717 calculate D2E/DX2 analytically ! ! D48 D(1,11,14,9) 20.4959 calculate D2E/DX2 analytically ! ! D49 D(1,11,14,10) 49.4244 calculate D2E/DX2 analytically ! ! D50 D(1,11,14,15) -79.8839 calculate D2E/DX2 analytically ! ! D51 D(1,11,14,16) 125.5885 calculate D2E/DX2 analytically ! ! D52 D(5,11,14,2) -23.3132 calculate D2E/DX2 analytically ! ! D53 D(5,11,14,8) -0.033 calculate D2E/DX2 analytically ! ! D54 D(5,11,14,9) -2.8087 calculate D2E/DX2 analytically ! ! D55 D(5,11,14,10) 26.1198 calculate D2E/DX2 analytically ! ! D56 D(5,11,14,15) -103.1886 calculate D2E/DX2 analytically ! ! D57 D(5,11,14,16) 102.2838 calculate D2E/DX2 analytically ! ! D58 D(6,11,14,2) -20.5718 calculate D2E/DX2 analytically ! ! D59 D(6,11,14,8) 2.7084 calculate D2E/DX2 analytically ! ! D60 D(6,11,14,9) -0.0673 calculate D2E/DX2 analytically ! ! D61 D(6,11,14,10) 28.8612 calculate D2E/DX2 analytically ! ! D62 D(6,11,14,15) -100.4471 calculate D2E/DX2 analytically ! ! D63 D(6,11,14,16) 105.0253 calculate D2E/DX2 analytically ! ! D64 D(7,11,14,2) -49.4538 calculate D2E/DX2 analytically ! ! D65 D(7,11,14,8) -26.1736 calculate D2E/DX2 analytically ! ! D66 D(7,11,14,9) -28.9493 calculate D2E/DX2 analytically ! ! D67 D(7,11,14,10) -0.0208 calculate D2E/DX2 analytically ! ! D68 D(7,11,14,15) -129.3291 calculate D2E/DX2 analytically ! ! D69 D(7,11,14,16) 76.1433 calculate D2E/DX2 analytically ! ! D70 D(12,11,14,2) -125.6302 calculate D2E/DX2 analytically ! ! D71 D(12,11,14,8) -102.35 calculate D2E/DX2 analytically ! ! D72 D(12,11,14,9) -105.1257 calculate D2E/DX2 analytically ! ! D73 D(12,11,14,10) -76.1973 calculate D2E/DX2 analytically ! ! D74 D(12,11,14,15) 154.4944 calculate D2E/DX2 analytically ! ! D75 D(12,11,14,16) -0.0332 calculate D2E/DX2 analytically ! ! D76 D(13,11,14,2) 79.8689 calculate D2E/DX2 analytically ! ! D77 D(13,11,14,8) 103.1491 calculate D2E/DX2 analytically ! ! D78 D(13,11,14,9) 100.3734 calculate D2E/DX2 analytically ! ! D79 D(13,11,14,10) 129.3018 calculate D2E/DX2 analytically ! ! D80 D(13,11,14,15) -0.0065 calculate D2E/DX2 analytically ! ! D81 D(13,11,14,16) -154.5341 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 1.254805 -0.699274 0.286605 2 6 0 1.255357 0.698251 0.286677 3 1 0 1.842755 -1.223528 1.057001 4 1 0 1.843717 1.221905 1.057179 5 6 0 0.383074 -1.414294 -0.512407 6 1 0 0.271254 -2.498245 -0.370590 7 1 0 0.088904 -1.047126 -1.507567 8 6 0 0.384281 1.414259 -0.512150 9 1 0 0.273213 2.498216 -0.369904 10 1 0 0.089766 1.047543 -1.507364 11 6 0 -1.456112 -0.690969 0.252221 12 1 0 -2.001259 -1.241252 -0.529108 13 1 0 -1.300721 -1.240489 1.191963 14 6 0 -1.455880 0.691891 0.251888 15 1 0 -1.300412 1.241804 1.191376 16 1 0 -2.000371 1.241987 -0.529995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397525 0.000000 3 H 1.101834 2.152132 0.000000 4 H 2.152099 1.101841 2.445433 0.000000 5 C 1.381879 2.421210 2.151767 3.398032 0.000000 6 H 2.153038 3.408525 2.476396 4.283769 1.098893 7 H 2.167805 2.761569 3.111932 3.847830 1.100769 8 C 2.421331 1.381870 3.398132 2.151685 2.828553 9 H 3.408588 2.153040 4.283795 2.476291 3.916645 10 H 2.761704 2.167762 3.847948 3.111853 2.671444 11 C 2.711148 3.046832 3.437123 3.898194 2.119071 12 H 3.400159 3.877206 4.158425 4.833972 2.390662 13 H 2.764652 3.333435 3.146418 3.996128 2.402135 14 C 3.047025 2.711468 3.898465 3.437550 2.898606 15 H 3.333996 2.765119 3.996926 3.147054 3.576571 16 H 3.877048 3.400348 4.833936 4.158911 3.568886 6 7 8 9 10 6 H 0.000000 7 H 1.852489 0.000000 8 C 3.916695 2.671426 0.000000 9 H 4.996461 3.727961 1.098878 0.000000 10 H 3.727976 2.094669 1.100759 1.852544 0.000000 11 C 2.576419 2.368708 2.898844 3.680829 2.916899 12 H 2.601821 2.315998 3.569710 4.379748 3.250839 13 H 2.548456 3.042353 3.576440 4.346793 3.801961 14 C 3.680685 2.916542 2.119378 2.576664 2.368645 15 H 4.347164 3.801801 2.402068 2.548031 3.041962 16 H 4.378930 3.249732 2.390933 2.602484 2.315541 11 12 13 14 15 11 C 0.000000 12 H 1.100214 0.000000 13 H 1.099652 1.858182 0.000000 14 C 1.382860 2.155095 2.154509 0.000000 15 H 2.154499 3.101100 2.482293 1.099642 0.000000 16 H 2.155087 2.483239 3.101183 1.100190 1.858241 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.254806 -0.699273 -0.286605 2 6 0 -1.255357 0.698252 -0.286677 3 1 0 -1.842756 -1.223527 -1.057001 4 1 0 -1.843716 1.221906 -1.057179 5 6 0 -0.383075 -1.414294 0.512407 6 1 0 -0.271256 -2.498245 0.370590 7 1 0 -0.088905 -1.047126 1.507567 8 6 0 -0.384280 1.414259 0.512150 9 1 0 -0.273211 2.498216 0.369904 10 1 0 -0.089765 1.047543 1.507364 11 6 0 1.456111 -0.690970 -0.252221 12 1 0 2.001258 -1.241253 0.529108 13 1 0 1.300720 -1.240490 -1.191963 14 6 0 1.455880 0.691890 -0.251888 15 1 0 1.300413 1.241803 -1.191376 16 1 0 2.000372 1.241986 0.529995 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763977 3.8583913 2.4541278 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1997102550 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: E:\3rdyearcomplab\Module3\dielsalder\TS\dielsalder_ts_unfreeze.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=883444. SCF Done: E(RAM1) = 0.111654683355 A.U. after 2 cycles Convg = 0.9548D-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=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.30D-06 LinEq1: Iter= 8 NonCon= 15 RMS=2.97D-08 Max=2.13D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.68D-09 Max=1.97D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36475 -1.17081 -1.10552 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61837 -0.58401 -0.53127 -0.51041 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43860 -0.42475 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16856 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20522 0.20546 0.20737 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165134 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165130 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.878522 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878549 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169115 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897625 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.890071 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169163 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897605 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890068 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212113 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895357 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 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 0.892025 0.000000 0.000000 0.000000 14 C 0.000000 4.212160 0.000000 0.000000 15 H 0.000000 0.000000 0.892006 0.000000 16 H 0.000000 0.000000 0.000000 0.895358 Mulliken atomic charges: 1 1 C -0.165134 2 C -0.165130 3 H 0.121478 4 H 0.121451 5 C -0.169115 6 H 0.102375 7 H 0.109929 8 C -0.169163 9 H 0.102395 10 H 0.109932 11 C -0.212113 12 H 0.104643 13 H 0.107975 14 C -0.212160 15 H 0.107994 16 H 0.104642 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043656 2 C -0.043678 5 C 0.043189 8 C 0.043164 11 C 0.000505 14 C 0.000476 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.168976 2 C -0.168899 3 H 0.101558 4 H 0.101511 5 C -0.032783 6 H 0.067327 7 H 0.044891 8 C -0.032874 9 H 0.067343 10 H 0.044902 11 C -0.129057 12 H 0.064666 13 H 0.052382 14 C -0.129106 15 H 0.052425 16 H 0.064650 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067418 2 C -0.067388 3 H 0.000000 4 H 0.000000 5 C 0.079436 6 H 0.000000 7 H 0.000000 8 C 0.079371 9 H 0.000000 10 H 0.000000 11 C -0.012009 12 H 0.000000 13 H 0.000000 14 C -0.012030 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= 0.5458 Y= 0.0000 Z= 0.1267 Tot= 0.5603 N-N= 1.421997102550D+02 E-N=-2.403671012494D+02 KE=-2.140088014552D+01 Exact polarizability: 66.763 -0.002 74.363 8.393 0.003 41.024 Approx polarizability: 55.348 0.001 63.272 7.302 0.004 28.361 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -956.3220 -2.3477 -0.0681 -0.0033 0.0090 2.0249 Low frequencies --- 2.6871 147.0434 246.6198 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -956.3220 147.0432 246.6198 Red. masses -- 6.2245 1.9526 4.8571 Frc consts -- 3.3540 0.0249 0.1741 IR Inten -- 5.6238 0.2693 0.3402 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 -0.04 0.00 -0.02 0.05 0.12 0.08 -0.05 2 6 -0.03 -0.09 -0.04 0.00 -0.02 -0.05 -0.12 0.08 0.05 3 1 -0.12 -0.05 0.13 -0.02 -0.08 0.11 0.22 0.03 -0.09 4 1 -0.12 0.05 0.13 0.02 -0.08 -0.11 -0.22 0.03 0.09 5 6 0.31 0.09 -0.08 0.05 0.04 0.06 0.25 0.16 -0.09 6 1 0.08 0.05 -0.05 0.04 0.03 0.14 0.25 0.15 -0.06 7 1 -0.27 -0.08 0.16 0.11 0.12 0.02 0.07 0.14 -0.02 8 6 0.31 -0.09 -0.08 -0.05 0.04 -0.06 -0.25 0.16 0.09 9 1 0.08 -0.05 -0.05 -0.04 0.03 -0.14 -0.25 0.15 0.06 10 1 -0.27 0.08 0.16 -0.11 0.12 -0.02 -0.07 0.14 0.02 11 6 -0.29 -0.13 0.12 -0.06 -0.02 -0.17 0.03 -0.23 0.03 12 1 0.21 0.06 -0.09 -0.02 -0.26 -0.37 0.14 -0.15 0.03 13 1 0.22 0.06 -0.09 -0.21 0.23 -0.29 0.20 -0.27 0.02 14 6 -0.29 0.13 0.12 0.06 -0.02 0.17 -0.03 -0.23 -0.03 15 1 0.22 -0.06 -0.09 0.21 0.23 0.29 -0.19 -0.27 -0.02 16 1 0.21 -0.06 -0.09 0.02 -0.26 0.37 -0.14 -0.15 -0.03 4 5 6 A A A Frequencies -- 272.4194 389.6287 422.1236 Red. masses -- 2.8225 2.8257 2.0649 Frc consts -- 0.1234 0.2527 0.2168 IR Inten -- 0.4646 0.0432 2.4993 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 -0.08 -0.10 0.00 -0.06 -0.11 0.03 0.12 2 6 0.17 0.00 -0.08 -0.10 0.00 -0.06 0.11 0.03 -0.12 3 1 0.38 -0.02 -0.23 -0.11 -0.12 0.04 -0.39 0.00 0.35 4 1 0.38 0.02 -0.23 -0.11 0.12 0.04 0.39 0.00 -0.35 5 6 -0.03 0.03 0.16 0.01 0.24 0.05 0.04 0.00 -0.05 6 1 -0.05 0.01 0.29 0.08 0.21 0.33 -0.09 -0.01 -0.07 7 1 -0.12 0.12 0.14 -0.02 0.47 -0.02 0.28 -0.02 -0.12 8 6 -0.03 -0.03 0.16 0.01 -0.24 0.05 -0.04 0.00 0.05 9 1 -0.05 -0.01 0.29 0.08 -0.21 0.33 0.09 -0.01 0.07 10 1 -0.12 -0.12 0.14 -0.01 -0.47 -0.02 -0.28 -0.02 0.12 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 -- 505.9548 629.6444 685.4470 Red. masses -- 3.5540 2.0822 1.0990 Frc consts -- 0.5360 0.4864 0.3042 IR Inten -- 0.8457 0.5527 1.2987 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.09 0.11 0.11 0.12 0.01 0.00 0.02 2 6 -0.07 0.02 0.09 -0.11 0.11 -0.12 0.01 0.00 0.02 3 1 0.25 0.07 -0.25 0.24 0.03 0.06 0.03 0.00 0.00 4 1 -0.25 0.06 0.25 -0.24 0.03 -0.06 0.03 0.00 0.00 5 6 -0.13 0.00 0.08 0.02 -0.07 0.07 0.00 0.00 0.01 6 1 -0.15 -0.01 0.24 -0.13 -0.05 -0.31 0.00 0.00 0.05 7 1 -0.02 0.18 -0.02 0.08 -0.48 0.19 -0.01 0.03 0.01 8 6 0.13 0.00 -0.08 -0.01 -0.07 -0.07 0.00 0.00 0.01 9 1 0.15 -0.01 -0.24 0.13 -0.05 0.31 0.00 0.00 0.05 10 1 0.02 0.18 0.02 -0.08 -0.48 -0.19 -0.01 -0.03 0.01 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 -- 729.4862 816.7722 876.3383 Red. masses -- 1.1438 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2730 0.3660 0.3670 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.04 -0.07 -0.02 0.02 -0.01 0.00 0.00 2 6 -0.05 0.00 0.04 0.07 -0.02 -0.02 -0.01 0.00 0.00 3 1 0.31 0.03 -0.26 0.04 -0.01 -0.07 0.03 0.00 -0.03 4 1 0.31 -0.03 -0.26 -0.04 -0.01 0.07 0.03 0.00 -0.03 5 6 0.00 0.03 0.02 -0.02 0.04 0.03 0.00 0.00 0.00 6 1 0.35 0.11 -0.30 0.44 0.13 -0.30 0.01 0.00 -0.02 7 1 -0.25 -0.14 0.15 -0.36 -0.12 0.18 0.04 -0.01 -0.01 8 6 0.00 -0.03 0.02 0.02 0.04 -0.03 0.00 0.00 0.00 9 1 0.35 -0.11 -0.30 -0.44 0.13 0.30 0.01 0.00 -0.02 10 1 -0.25 0.14 0.15 0.36 -0.12 -0.18 0.04 0.01 -0.01 11 6 0.02 0.00 -0.02 0.04 -0.01 -0.02 -0.01 0.00 -0.02 12 1 0.00 -0.02 -0.02 0.04 -0.03 -0.04 0.23 0.42 0.13 13 1 -0.01 0.01 -0.02 0.04 0.02 -0.03 -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 -0.01 -0.01 -0.02 -0.04 0.02 0.04 -0.09 0.42 0.26 16 1 0.00 0.02 -0.02 -0.04 -0.03 0.04 0.23 -0.42 0.13 13 14 15 A A A Frequencies -- 916.1842 923.2245 938.4666 Red. masses -- 1.2153 1.1521 1.0718 Frc consts -- 0.6010 0.5785 0.5562 IR Inten -- 2.2653 29.2326 0.9492 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.05 -0.01 -0.05 -0.01 0.00 -0.01 2 6 0.01 0.03 0.02 0.05 0.01 -0.05 0.01 0.00 0.01 3 1 0.08 0.02 -0.06 -0.38 -0.05 0.32 -0.01 0.02 -0.03 4 1 0.08 -0.02 -0.06 -0.38 0.05 0.32 0.01 0.02 0.03 5 6 0.03 0.01 -0.04 -0.02 -0.01 0.03 0.00 0.00 -0.01 6 1 0.32 0.05 -0.02 0.37 0.05 -0.13 0.01 0.01 -0.03 7 1 0.34 0.20 -0.20 -0.25 -0.01 0.09 0.06 0.00 -0.03 8 6 0.03 -0.01 -0.04 -0.02 0.01 0.03 0.00 0.00 0.01 9 1 0.32 -0.05 -0.02 0.37 -0.05 -0.13 -0.01 0.01 0.03 10 1 0.34 -0.20 -0.20 -0.25 0.01 0.09 -0.05 0.00 0.02 11 6 -0.05 0.04 0.03 0.00 0.01 -0.01 0.02 0.00 0.05 12 1 -0.29 -0.05 0.13 -0.08 0.01 0.05 0.42 0.03 -0.22 13 1 -0.27 0.00 0.09 -0.09 -0.04 0.03 -0.49 -0.04 0.14 14 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.02 0.00 -0.05 15 1 -0.27 0.00 0.09 -0.09 0.04 0.03 0.49 -0.04 -0.14 16 1 -0.28 0.05 0.13 -0.08 -0.01 0.05 -0.42 0.03 0.22 16 17 18 A A A Frequencies -- 984.3493 992.4991 1046.3794 Red. masses -- 1.4586 1.2844 1.0831 Frc consts -- 0.8327 0.7454 0.6987 IR Inten -- 4.6377 2.4785 1.3739 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.02 0.08 -0.03 -0.03 0.02 0.01 0.00 0.00 2 6 0.11 -0.02 -0.08 -0.03 0.03 0.02 -0.01 0.00 0.00 3 1 0.49 0.05 -0.42 0.02 0.13 -0.12 0.04 -0.02 -0.01 4 1 -0.49 0.04 0.42 0.02 -0.13 -0.12 -0.04 -0.02 0.01 5 6 0.02 0.01 -0.02 0.01 -0.09 -0.04 -0.03 0.00 0.01 6 1 -0.15 -0.02 0.06 0.26 -0.11 0.42 0.27 0.06 -0.16 7 1 0.17 0.02 -0.07 -0.29 0.29 -0.06 0.36 0.10 -0.15 8 6 -0.02 0.01 0.02 0.01 0.09 -0.04 0.03 0.00 -0.01 9 1 0.15 -0.02 -0.06 0.26 0.11 0.42 -0.27 0.06 0.16 10 1 -0.17 0.02 0.07 -0.29 -0.29 -0.06 -0.36 0.10 0.15 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 -0.06 -0.32 -0.07 0.17 13 1 0.04 0.00 0.00 0.07 0.01 -0.03 -0.26 -0.12 0.11 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 -0.06 -0.17 19 20 21 A A A Frequencies -- 1088.5005 1100.6169 1101.1212 Red. masses -- 1.5752 1.2091 1.3573 Frc consts -- 1.0997 0.8629 0.9696 IR Inten -- 0.1027 34.7281 0.5728 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.08 0.00 -0.02 -0.03 -0.02 -0.04 -0.01 2 6 0.01 -0.06 0.08 0.00 0.01 -0.02 0.02 -0.04 0.02 3 1 -0.01 -0.21 0.02 -0.01 -0.06 0.01 0.00 -0.13 0.04 4 1 0.01 -0.21 -0.02 -0.01 0.03 0.00 0.00 -0.14 -0.04 5 6 -0.04 0.09 0.05 -0.05 -0.01 0.04 0.06 0.06 -0.03 6 1 -0.21 0.11 -0.36 0.22 0.04 -0.12 -0.41 0.00 0.00 7 1 0.37 -0.22 0.02 0.31 0.03 -0.09 -0.28 -0.19 0.16 8 6 0.04 0.09 -0.05 -0.07 0.02 0.05 -0.04 0.06 0.02 9 1 0.21 0.11 0.36 0.31 -0.04 -0.12 0.34 0.01 0.03 10 1 -0.37 -0.22 -0.02 0.36 -0.07 -0.12 0.20 -0.18 -0.13 11 6 -0.04 -0.01 0.01 -0.03 0.00 0.02 0.08 0.02 -0.03 12 1 0.12 0.04 -0.06 0.28 0.08 -0.14 -0.31 -0.11 0.15 13 1 0.19 0.01 -0.04 0.31 0.10 -0.10 -0.35 -0.05 0.09 14 6 0.04 -0.01 -0.01 -0.05 0.01 0.02 -0.07 0.01 0.02 15 1 -0.20 0.01 0.04 0.38 -0.11 -0.12 0.26 -0.03 -0.06 16 1 -0.12 0.04 0.06 0.34 -0.10 -0.17 0.23 -0.09 -0.11 22 23 24 A A A Frequencies -- 1170.6307 1208.2819 1268.0019 Red. masses -- 1.4780 1.1967 1.1693 Frc consts -- 1.1933 1.0294 1.1077 IR Inten -- 0.0792 0.2400 0.4086 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.05 0.03 -0.01 -0.04 -0.02 2 6 0.00 0.00 0.00 0.05 -0.05 0.03 0.01 -0.04 0.02 3 1 0.01 0.00 0.00 -0.22 0.62 -0.16 -0.26 0.56 -0.22 4 1 -0.01 0.00 0.00 -0.22 -0.62 -0.16 0.26 0.56 0.22 5 6 -0.01 0.00 0.00 -0.02 0.05 -0.01 0.05 0.00 0.06 6 1 0.01 0.00 -0.02 -0.04 0.06 -0.11 0.00 -0.01 0.05 7 1 0.07 0.03 -0.03 -0.01 0.10 -0.03 0.12 -0.18 0.10 8 6 0.01 0.00 0.00 -0.02 -0.05 -0.01 -0.05 0.00 -0.06 9 1 -0.01 0.00 0.02 -0.04 -0.06 -0.11 0.00 -0.01 -0.05 10 1 -0.07 0.03 0.03 -0.01 -0.10 -0.03 -0.12 -0.18 -0.10 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 -- 1353.7025 1370.8452 1393.0619 Red. masses -- 1.1967 1.2485 1.1026 Frc consts -- 1.2921 1.3823 1.2607 IR Inten -- 0.0223 0.4082 0.7294 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.04 0.05 0.05 0.05 0.03 -0.03 0.03 2 6 0.04 -0.02 0.04 0.05 -0.05 0.05 -0.03 -0.03 -0.03 3 1 0.09 -0.13 0.10 0.14 -0.18 0.13 -0.03 0.13 -0.03 4 1 0.09 0.13 0.10 0.14 0.18 0.13 0.03 0.13 0.03 5 6 -0.02 0.02 -0.04 -0.04 0.00 -0.04 0.02 -0.02 0.03 6 1 -0.10 0.03 -0.11 -0.08 0.04 -0.22 -0.22 0.03 -0.40 7 1 -0.16 0.19 -0.06 -0.15 0.36 -0.14 -0.13 0.40 -0.10 8 6 -0.02 -0.02 -0.04 -0.04 0.00 -0.04 -0.02 -0.02 -0.03 9 1 -0.10 -0.03 -0.11 -0.08 -0.04 -0.22 0.22 0.03 0.40 10 1 -0.16 -0.19 -0.06 -0.15 -0.36 -0.14 0.13 0.40 0.10 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 -0.25 -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 -0.39 -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 -- 1395.5927 1484.0678 1540.6580 Red. masses -- 1.1157 1.8378 3.7979 Frc consts -- 1.2803 2.3849 5.3113 IR Inten -- 0.2953 0.9741 3.6776 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 0.06 0.07 0.05 0.01 -0.20 0.01 2 6 -0.01 -0.01 -0.02 0.06 -0.07 0.05 0.01 0.20 0.01 3 1 -0.02 0.06 -0.02 0.09 -0.07 0.12 -0.12 0.05 -0.05 4 1 0.02 0.06 0.02 0.09 0.07 0.12 -0.12 -0.05 -0.05 5 6 0.01 -0.01 0.01 -0.08 0.08 -0.11 0.06 0.04 -0.01 6 1 -0.10 0.01 -0.17 0.20 0.03 0.43 -0.21 0.00 -0.09 7 1 -0.08 0.18 -0.04 0.03 -0.42 0.07 -0.19 -0.03 0.08 8 6 -0.01 -0.01 -0.01 -0.08 -0.08 -0.11 0.06 -0.04 -0.01 9 1 0.10 0.01 0.17 0.20 -0.03 0.43 -0.21 0.00 -0.09 10 1 0.08 0.17 0.04 0.03 0.42 0.07 -0.19 0.03 0.08 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 -- 1689.6780 1720.3881 3144.6918 Red. masses -- 6.6521 8.8669 1.0978 Frc consts -- 11.1897 15.4623 6.3965 IR Inten -- 3.8899 0.0630 0.0040 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.21 -0.22 -0.13 0.43 -0.12 0.00 0.00 0.00 2 6 0.23 0.21 0.22 -0.13 -0.43 -0.12 0.00 0.00 0.00 3 1 0.05 -0.36 -0.01 0.07 0.00 -0.01 0.05 0.04 0.06 4 1 -0.05 -0.36 0.01 0.07 0.00 -0.01 -0.05 0.04 -0.06 5 6 0.20 -0.19 0.20 0.09 -0.15 0.12 0.00 0.01 0.01 6 1 -0.04 -0.16 -0.16 0.08 -0.10 0.03 0.01 -0.09 -0.01 7 1 0.06 0.21 0.09 0.12 0.18 -0.01 -0.05 -0.06 -0.17 8 6 -0.19 -0.19 -0.20 0.09 0.15 0.12 0.00 0.01 -0.01 9 1 0.04 -0.16 0.16 0.08 0.10 0.03 -0.01 -0.08 0.01 10 1 -0.06 0.21 -0.09 0.12 -0.18 -0.01 0.05 -0.06 0.16 11 6 0.01 0.01 -0.01 0.02 0.31 -0.01 -0.02 0.00 -0.06 12 1 -0.05 -0.02 0.02 -0.13 -0.03 -0.14 0.25 -0.26 0.34 13 1 -0.01 -0.01 0.01 0.03 -0.03 0.18 0.06 0.24 0.38 14 6 -0.01 0.01 0.01 0.02 -0.31 -0.01 0.02 0.00 0.06 15 1 0.01 -0.01 -0.01 0.03 0.03 0.18 -0.06 0.24 -0.38 16 1 0.05 -0.02 -0.02 -0.13 0.03 -0.14 -0.24 -0.26 -0.34 34 35 36 A A A Frequencies -- 3149.2003 3150.6759 3174.2574 Red. masses -- 1.0938 1.0914 1.1087 Frc consts -- 6.3912 6.3835 6.5821 IR Inten -- 3.0251 0.7754 7.6022 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.01 0.01 0.02 0.00 0.00 0.00 2 6 0.01 -0.01 0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 3 1 -0.14 -0.13 -0.18 -0.18 -0.16 -0.24 0.03 0.03 0.04 4 1 -0.14 0.12 -0.18 0.19 -0.17 0.24 0.04 -0.04 0.05 5 6 -0.01 -0.04 -0.04 -0.01 -0.03 -0.04 0.00 0.00 0.00 6 1 -0.04 0.31 0.02 -0.04 0.27 0.02 0.01 -0.05 -0.01 7 1 0.16 0.18 0.53 0.13 0.15 0.45 0.00 0.00 -0.02 8 6 -0.01 0.04 -0.04 0.01 -0.04 0.04 0.00 0.00 0.00 9 1 -0.04 -0.30 0.02 0.04 0.28 -0.02 0.01 0.05 -0.01 10 1 0.16 -0.18 0.52 -0.14 0.16 -0.46 0.00 0.00 -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 0.00 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 -- 3174.6175 3183.4839 3187.2183 Red. masses -- 1.0851 1.0858 1.0505 Frc consts -- 6.4430 6.4835 6.2877 IR Inten -- 12.3892 42.2649 18.2799 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 2 6 0.03 -0.02 0.03 -0.03 0.02 -0.04 0.00 0.00 0.00 3 1 0.33 0.29 0.42 0.35 0.31 0.45 0.04 0.04 0.06 4 1 -0.33 0.29 -0.42 0.35 -0.31 0.45 0.04 -0.04 0.06 5 6 -0.01 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 6 1 -0.03 0.21 0.02 -0.01 0.09 0.00 0.01 -0.07 -0.01 7 1 0.08 0.08 0.25 0.07 0.07 0.22 0.02 0.03 0.06 8 6 0.01 -0.02 0.02 0.00 0.02 -0.02 0.00 0.00 0.00 9 1 0.03 0.21 -0.02 -0.01 -0.09 0.00 0.01 0.07 -0.01 10 1 -0.08 0.08 -0.26 0.07 -0.07 0.22 0.02 -0.03 0.06 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.02 12 1 0.00 0.00 0.00 0.05 -0.05 0.07 -0.19 0.19 -0.29 13 1 0.00 0.01 0.02 -0.01 -0.02 -0.04 0.09 0.28 0.49 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 -0.02 15 1 0.00 0.02 -0.03 -0.01 0.02 -0.04 0.09 -0.28 0.49 16 1 -0.01 -0.01 -0.01 0.05 0.05 0.07 -0.19 -0.18 -0.29 40 41 42 A A A Frequencies -- 3195.9053 3197.8638 3198.5686 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3292 6.3561 6.3320 IR Inten -- 2.2042 4.4592 40.6482 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 -0.01 -0.02 0.02 0.02 0.03 0.02 0.02 0.03 4 1 0.01 -0.01 0.02 0.02 -0.02 0.03 -0.02 0.02 -0.03 5 6 0.01 -0.03 0.02 0.01 -0.04 0.02 -0.01 0.02 -0.01 6 1 -0.05 0.47 0.07 -0.07 0.61 0.09 0.04 -0.35 -0.05 7 1 -0.07 -0.11 -0.26 -0.09 -0.13 -0.30 0.06 0.08 0.20 8 6 -0.01 -0.03 -0.02 0.01 0.04 0.02 0.01 0.02 0.01 9 1 0.05 0.45 -0.07 -0.06 -0.60 0.09 -0.04 -0.39 0.06 10 1 0.07 -0.10 0.25 -0.08 0.12 -0.28 -0.07 0.09 -0.22 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 -0.05 0.05 -0.07 0.18 -0.18 0.27 13 1 -0.05 -0.16 -0.29 0.01 0.04 0.07 -0.06 -0.19 -0.34 14 6 0.01 0.03 -0.01 0.00 0.00 0.00 0.01 0.03 0.00 15 1 0.05 -0.16 0.29 0.01 -0.02 0.04 0.06 -0.19 0.35 16 1 -0.14 -0.14 -0.21 -0.03 -0.03 -0.05 -0.19 -0.18 -0.28 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 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 -- 412.38053 467.74447 735.39008 X 0.99964 -0.00015 0.02693 Y 0.00015 1.00000 0.00001 Z -0.02693 -0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18517 0.11778 Rotational constants (GHZ): 4.37640 3.85839 2.45413 1 imaginary frequencies ignored. Zero-point vibrational energy 371824.5 (Joules/Mol) 88.86820 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.56 354.83 391.95 560.59 607.34 (Kelvin) 727.96 905.92 986.20 1049.57 1175.15 1260.85 1318.18 1328.31 1350.24 1416.26 1427.98 1505.50 1566.11 1583.54 1584.27 1684.27 1738.45 1824.37 1947.67 1972.34 2004.30 2007.94 2135.24 2216.66 2431.07 2475.25 4524.50 4530.99 4533.11 4567.04 4567.56 4580.32 4585.69 4598.19 4601.01 4602.02 Zero-point correction= 0.141620 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112359 Sum of electronic and zero-point Energies= 0.253275 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224014 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.886 76.574 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.991 Vibration 1 0.617 1.906 2.710 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.208142D-51 -51.681640 -119.001374 Total V=0 0.287823D+14 13.459125 30.990781 Vib (Bot) 0.528207D-64 -64.277196 -148.003713 Vib (Bot) 1 0.138014D+01 0.139924 0.322186 Vib (Bot) 2 0.792647D+00 -0.100920 -0.232377 Vib (Bot) 3 0.708548D+00 -0.149631 -0.344537 Vib (Bot) 4 0.460897D+00 -0.336396 -0.774580 Vib (Bot) 5 0.415291D+00 -0.381648 -0.878776 Vib (Bot) 6 0.323117D+00 -0.490640 -1.129742 Vib (V=0) 0.730414D+01 0.863569 1.988442 Vib (V=0) 1 0.196792D+01 0.294008 0.676977 Vib (V=0) 2 0.143717D+01 0.157509 0.362677 Vib (V=0) 3 0.136720D+01 0.135833 0.312767 Vib (V=0) 4 0.118002D+01 0.071889 0.165531 Vib (V=0) 5 0.114997D+01 0.060688 0.139740 Vib (V=0) 6 0.109532D+01 0.039541 0.091045 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134821D+06 5.129759 11.811706 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006495 0.000067103 -0.000033996 2 6 0.000003591 -0.000034923 -0.000000135 3 1 -0.000007203 0.000000928 0.000002509 4 1 -0.000003940 -0.000002389 0.000005809 5 6 0.000015413 -0.000007887 0.000007870 6 1 -0.000003583 0.000002557 0.000003887 7 1 -0.000000925 0.000004334 0.000002189 8 6 0.000008924 -0.000035346 0.000010860 9 1 0.000000072 0.000001886 -0.000002169 10 1 0.000000406 0.000004000 -0.000006058 11 6 -0.000012302 -0.000072353 0.000012091 12 1 0.000001205 0.000011152 -0.000009306 13 1 -0.000003239 -0.000014400 -0.000002921 14 6 0.000024380 0.000057648 0.000020621 15 1 -0.000005779 0.000020820 -0.000004102 16 1 -0.000010526 -0.000003129 -0.000007150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072353 RMS 0.000020385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053900 RMS 0.000007107 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 --- -0.04359 0.00069 0.00515 0.00641 0.00649 Eigenvalues --- 0.00712 0.00931 0.01155 0.01215 0.01283 Eigenvalues --- 0.01380 0.01529 0.01561 0.01947 0.02058 Eigenvalues --- 0.02174 0.02212 0.02517 0.02989 0.03751 Eigenvalues --- 0.04011 0.04582 0.04681 0.05095 0.06793 Eigenvalues --- 0.06950 0.08290 0.09811 0.23992 0.24262 Eigenvalues --- 0.27976 0.28047 0.28146 0.28874 0.29739 Eigenvalues --- 0.30074 0.35054 0.35843 0.36898 0.47944 Eigenvalues --- 0.48030 0.68955 Eigenvectors required to have negative eigenvalues: R10 R17 R13 R20 D11 1 0.33978 0.33960 0.20150 0.20141 -0.17520 D29 R11 R19 R12 R18 1 0.17516 0.16108 0.16107 0.15432 0.15417 Angle between quadratic step and forces= 78.69 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020544 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 2.64094 -0.00005 0.00000 -0.00009 -0.00009 2.64085 R2 2.08216 0.00000 0.00000 0.00002 0.00002 2.08218 R3 2.61137 0.00000 0.00000 -0.00003 -0.00003 2.61134 R4 5.12333 0.00000 0.00000 0.00033 0.00033 5.12366 R5 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R6 2.61136 -0.00001 0.00000 -0.00002 -0.00002 2.61134 R7 5.12393 0.00000 0.00000 -0.00027 -0.00027 5.12366 R8 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07659 R9 2.08015 0.00000 0.00000 -0.00001 -0.00001 2.08015 R10 4.00446 0.00000 0.00000 0.00037 0.00037 4.00483 R11 4.51770 0.00000 0.00000 0.00033 0.00033 4.51803 R12 4.53938 0.00000 0.00000 0.00002 0.00002 4.53940 R13 4.86873 -0.00001 0.00000 0.00018 0.00018 4.86891 R14 4.47621 0.00000 0.00000 0.00007 0.00007 4.47628 R15 2.07658 0.00001 0.00000 0.00002 0.00002 2.07659 R16 2.08013 0.00000 0.00000 0.00001 0.00001 2.08015 R17 4.00504 0.00000 0.00000 -0.00021 -0.00021 4.00483 R18 4.53925 0.00000 0.00000 0.00015 0.00015 4.53940 R19 4.51821 0.00001 0.00000 -0.00018 -0.00018 4.51803 R20 4.86919 0.00000 0.00000 -0.00028 -0.00028 4.86891 R21 4.47609 0.00000 0.00000 0.00019 0.00019 4.47628 R22 2.07910 0.00000 0.00000 0.00001 0.00001 2.07911 R23 2.07804 0.00000 0.00000 -0.00003 -0.00003 2.07801 R24 2.61323 0.00005 0.00000 0.00010 0.00010 2.61333 R25 2.07802 0.00000 0.00000 -0.00001 -0.00001 2.07801 R26 2.07906 0.00000 0.00000 0.00005 0.00005 2.07911 A1 2.06639 -0.00001 0.00000 -0.00004 -0.00004 2.06635 A2 2.11496 0.00001 0.00000 0.00010 0.00010 2.11507 A3 1.56813 0.00001 0.00000 -0.00002 -0.00002 1.56811 A4 2.08829 -0.00001 0.00000 -0.00009 -0.00009 2.08820 A5 2.14586 -0.00001 0.00000 -0.00010 -0.00010 2.14576 A6 2.06633 0.00000 0.00000 0.00002 0.00002 2.06635 A7 2.11515 0.00000 0.00000 -0.00008 -0.00008 2.11507 A8 1.56806 0.00001 0.00000 0.00006 0.00006 1.56811 A9 2.08816 0.00000 0.00000 0.00004 0.00004 2.08820 A10 2.14602 0.00000 0.00000 -0.00026 -0.00026 2.14576 A11 2.09435 0.00001 0.00000 0.00003 0.00003 2.09438 A12 2.11616 -0.00001 0.00000 -0.00001 -0.00001 2.11615 A13 2.20899 0.00000 0.00000 -0.00006 -0.00006 2.20893 A14 1.56529 0.00001 0.00000 0.00034 0.00034 1.56563 A15 2.00259 0.00000 0.00000 0.00006 0.00006 2.00265 A16 1.54160 0.00000 0.00000 0.00026 0.00026 1.54186 A17 1.47914 -0.00001 0.00000 -0.00034 -0.00034 1.47880 A18 1.26926 0.00000 0.00000 -0.00040 -0.00040 1.26885 A19 2.01528 0.00000 0.00000 -0.00022 -0.00022 2.01506 A20 0.79626 0.00000 0.00000 -0.00002 -0.00002 0.79624 A21 2.09439 0.00000 0.00000 -0.00001 -0.00001 2.09438 A22 2.11611 0.00001 0.00000 0.00004 0.00004 2.11615 A23 1.56573 0.00001 0.00000 -0.00010 -0.00010 1.56563 A24 2.20891 0.00001 0.00000 0.00001 0.00001 2.20893 A25 2.00272 -0.00001 0.00000 -0.00007 -0.00007 2.00265 A26 1.47880 -0.00001 0.00000 0.00001 0.00001 1.47880 A27 1.54202 0.00000 0.00000 -0.00016 -0.00016 1.54186 A28 2.01487 0.00000 0.00000 0.00019 0.00019 2.01506 A29 1.26861 0.00000 0.00000 0.00024 0.00024 1.26885 A30 0.79625 0.00000 0.00000 -0.00001 -0.00001 0.79624 A31 0.83729 0.00000 0.00000 -0.00005 -0.00005 0.83724 A32 0.87207 0.00000 0.00000 -0.00006 -0.00006 0.87201 A33 2.09777 0.00000 0.00000 -0.00009 -0.00009 2.09768 A34 1.41652 0.00001 0.00000 0.00024 0.00024 1.41675 A35 1.57369 -0.00001 0.00000 -0.00021 -0.00021 1.57348 A36 1.91889 -0.00001 0.00000 -0.00005 -0.00005 1.91884 A37 0.76357 0.00000 0.00000 -0.00001 -0.00001 0.76355 A38 1.37931 0.00001 0.00000 0.00031 0.00031 1.37962 A39 1.32977 0.00000 0.00000 -0.00039 -0.00039 1.32938 A40 2.34801 -0.00001 0.00000 -0.00008 -0.00008 2.34793 A41 1.28740 0.00000 0.00000 -0.00029 -0.00029 1.28711 A42 2.05736 0.00000 0.00000 -0.00025 -0.00025 2.05711 A43 1.72144 -0.00001 0.00000 0.00017 0.00017 1.72161 A44 2.01193 0.00000 0.00000 0.00006 0.00006 2.01199 A45 2.09448 0.00000 0.00000 -0.00024 -0.00024 2.09424 A46 2.09428 0.00001 0.00000 0.00027 0.00027 2.09455 A47 0.83719 0.00000 0.00000 0.00005 0.00005 0.83724 A48 0.87198 0.00000 0.00000 0.00003 0.00003 0.87201 A49 1.57331 -0.00001 0.00000 0.00018 0.00018 1.57348 A50 1.41668 0.00001 0.00000 0.00007 0.00007 1.41675 A51 2.09764 0.00000 0.00000 0.00004 0.00004 2.09768 A52 1.91885 -0.00001 0.00000 -0.00001 -0.00001 1.91884 A53 0.76355 0.00000 0.00000 0.00001 0.00001 0.76355 A54 2.34788 -0.00001 0.00000 0.00005 0.00005 2.34793 A55 1.32917 0.00000 0.00000 0.00020 0.00020 1.32938 A56 1.37973 0.00001 0.00000 -0.00011 -0.00011 1.37962 A57 1.72181 -0.00001 0.00000 -0.00020 -0.00020 1.72161 A58 2.05693 0.00000 0.00000 0.00018 0.00018 2.05711 A59 1.28704 0.00000 0.00000 0.00008 0.00008 1.28711 A60 2.09428 0.00001 0.00000 0.00027 0.00027 2.09455 A61 2.09450 0.00000 0.00000 -0.00026 -0.00026 2.09424 A62 2.01208 -0.00001 0.00000 -0.00009 -0.00009 2.01199 D1 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D2 -2.96485 0.00000 0.00000 0.00019 0.00019 -2.96467 D3 -2.23566 0.00000 0.00000 0.00030 0.00030 -2.23536 D4 2.96484 0.00000 0.00000 -0.00017 -0.00017 2.96467 D5 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D6 0.72921 0.00000 0.00000 0.00010 0.00010 0.72931 D7 2.23548 0.00000 0.00000 -0.00012 -0.00012 2.23536 D8 -0.72934 0.00000 0.00000 0.00003 0.00003 -0.72931 D9 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D10 -2.95147 0.00000 0.00000 0.00021 0.00021 -2.95126 D11 0.60421 -0.00001 0.00000 -0.00002 -0.00002 0.60419 D12 -0.98412 0.00000 0.00000 0.00059 0.00059 -0.98353 D13 -1.48975 -0.00001 0.00000 0.00002 0.00002 -1.48973 D14 0.01122 0.00000 0.00000 0.00001 0.00001 0.01123 D15 -2.71629 0.00000 0.00000 -0.00022 -0.00022 -2.71651 D16 1.97857 0.00000 0.00000 0.00038 0.00038 1.97895 D17 1.47294 -0.00001 0.00000 -0.00019 -0.00019 1.47275 D18 2.79808 0.00000 0.00000 0.00016 0.00016 2.79824 D19 1.76588 0.00000 0.00000 0.00013 0.00013 1.76601 D20 2.19013 -0.00001 0.00000 -0.00077 -0.00077 2.18935 D21 -2.10043 -0.00001 0.00000 -0.00058 -0.00058 -2.10101 D22 0.00029 0.00000 0.00000 -0.00029 -0.00029 0.00000 D23 -1.31391 0.00000 0.00000 0.00004 0.00004 -1.31386 D24 -2.34610 0.00000 0.00000 0.00001 0.00001 -2.34609 D25 -1.92185 -0.00001 0.00000 -0.00089 -0.00089 -1.92275 D26 0.07078 -0.00001 0.00000 -0.00069 -0.00069 0.07008 D27 2.17149 0.00000 0.00000 -0.00040 -0.00040 2.17109 D28 2.95114 0.00001 0.00000 0.00012 0.00012 2.95126 D29 -0.60418 0.00000 0.00000 -0.00001 -0.00001 -0.60419 D30 1.48957 0.00001 0.00000 0.00017 0.00017 1.48973 D31 0.98317 0.00001 0.00000 0.00036 0.00036 0.98353 D32 -0.01150 0.00000 0.00000 0.00027 0.00027 -0.01123 D33 2.71636 0.00000 0.00000 0.00015 0.00015 2.71651 D34 -1.47307 0.00001 0.00000 0.00032 0.00032 -1.47275 D35 -1.97947 0.00000 0.00000 0.00052 0.00052 -1.97895 D36 -2.79840 0.00000 0.00000 0.00016 0.00016 -2.79824 D37 -1.76614 0.00000 0.00000 0.00013 0.00013 -1.76601 D38 0.00029 0.00000 0.00000 -0.00029 -0.00029 0.00000 D39 2.10106 0.00001 0.00000 -0.00005 -0.00005 2.10101 D40 -2.18924 0.00001 0.00000 -0.00011 -0.00011 -2.18935 D41 1.31365 0.00000 0.00000 0.00021 0.00021 1.31386 D42 2.34591 0.00000 0.00000 0.00018 0.00018 2.34609 D43 -2.17085 0.00000 0.00000 -0.00024 -0.00024 -2.17109 D44 -0.07008 0.00001 0.00000 0.00000 0.00000 -0.07008 D45 1.92281 0.00000 0.00000 -0.00006 -0.00006 1.92275 D46 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D47 0.40617 0.00000 0.00000 0.00036 0.00036 0.40653 D48 0.35772 0.00000 0.00000 0.00066 0.00066 0.35838 D49 0.86262 0.00000 0.00000 0.00024 0.00024 0.86286 D50 -1.39424 0.00000 0.00000 -0.00001 -0.00001 -1.39424 D51 2.19193 0.00000 0.00000 0.00021 0.00021 2.19215 D52 -0.40689 0.00000 0.00000 0.00037 0.00037 -0.40653 D53 -0.00058 0.00000 0.00000 0.00058 0.00058 0.00000 D54 -0.04902 0.00000 0.00000 0.00087 0.00087 -0.04815 D55 0.45588 0.00000 0.00000 0.00046 0.00046 0.45633 D56 -1.80098 0.00000 0.00000 0.00021 0.00021 -1.80077 D57 1.78519 0.00000 0.00000 0.00043 0.00043 1.78562 D58 -0.35905 0.00000 0.00000 0.00067 0.00067 -0.35838 D59 0.04727 0.00000 0.00000 0.00088 0.00088 0.04815 D60 -0.00117 0.00000 0.00000 0.00117 0.00117 0.00000 D61 0.50372 0.00000 0.00000 0.00076 0.00076 0.50448 D62 -1.75313 0.00000 0.00000 0.00051 0.00051 -1.75262 D63 1.83304 0.00000 0.00000 0.00073 0.00073 1.83377 D64 -0.86313 0.00000 0.00000 0.00027 0.00027 -0.86286 D65 -0.45681 0.00000 0.00000 0.00048 0.00048 -0.45633 D66 -0.50526 0.00000 0.00000 0.00078 0.00078 -0.50448 D67 -0.00036 0.00000 0.00000 0.00036 0.00036 0.00000 D68 -2.25722 0.00000 0.00000 0.00011 0.00011 -2.25710 D69 1.32895 0.00000 0.00000 0.00034 0.00034 1.32929 D70 -2.19266 0.00001 0.00000 0.00051 0.00051 -2.19215 D71 -1.78634 0.00000 0.00000 0.00072 0.00072 -1.78562 D72 -1.83479 0.00000 0.00000 0.00102 0.00102 -1.83377 D73 -1.32989 0.00000 0.00000 0.00061 0.00061 -1.32929 D74 2.69644 0.00000 0.00000 0.00036 0.00036 2.69679 D75 -0.00058 0.00000 0.00000 0.00058 0.00058 0.00000 D76 1.39397 0.00000 0.00000 0.00027 0.00027 1.39424 D77 1.80029 0.00000 0.00000 0.00048 0.00048 1.80077 D78 1.75185 0.00000 0.00000 0.00078 0.00078 1.75262 D79 2.25674 0.00000 0.00000 0.00036 0.00036 2.25710 D80 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D81 -2.69713 0.00000 0.00000 0.00033 0.00033 -2.69679 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001034 0.001800 YES RMS Displacement 0.000205 0.001200 YES Predicted change in Energy=-3.846768D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3975 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1018 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3819 -DE/DX = 0.0 ! ! R4 R(1,11) 2.7111 -DE/DX = 0.0 ! ! R5 R(2,4) 1.1018 -DE/DX = 0.0 ! ! R6 R(2,8) 1.3819 -DE/DX = 0.0 ! ! R7 R(2,14) 2.7115 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0989 -DE/DX = 0.0 ! ! R9 R(5,7) 1.1008 -DE/DX = 0.0 ! ! R10 R(5,11) 2.1191 -DE/DX = 0.0 ! ! R11 R(5,12) 2.3907 -DE/DX = 0.0 ! ! R12 R(5,13) 2.4021 -DE/DX = 0.0 ! ! R13 R(6,11) 2.5764 -DE/DX = 0.0 ! ! R14 R(7,11) 2.3687 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0989 -DE/DX = 0.0 ! ! R16 R(8,10) 1.1008 -DE/DX = 0.0 ! ! R17 R(8,14) 2.1194 -DE/DX = 0.0 ! ! R18 R(8,15) 2.4021 -DE/DX = 0.0 ! ! R19 R(8,16) 2.3909 -DE/DX = 0.0 ! ! R20 R(9,14) 2.5767 -DE/DX = 0.0 ! ! R21 R(10,14) 2.3686 -DE/DX = 0.0 ! ! R22 R(11,12) 1.1002 -DE/DX = 0.0 ! ! R23 R(11,13) 1.0997 -DE/DX = 0.0 ! ! R24 R(11,14) 1.3829 -DE/DX = 0.0001 ! ! R25 R(14,15) 1.0996 -DE/DX = 0.0 ! ! R26 R(14,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3955 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.1784 -DE/DX = 0.0 ! ! A3 A(2,1,11) 89.8472 -DE/DX = 0.0 ! ! A4 A(3,1,5) 119.6503 -DE/DX = 0.0 ! ! A5 A(3,1,11) 122.9488 -DE/DX = 0.0 ! ! A6 A(1,2,4) 118.3919 -DE/DX = 0.0 ! ! A7 A(1,2,8) 121.1892 -DE/DX = 0.0 ! ! A8 A(1,2,14) 89.8429 -DE/DX = 0.0 ! ! A9 A(4,2,8) 119.6427 -DE/DX = 0.0 ! ! A10 A(4,2,14) 122.9577 -DE/DX = 0.0 ! ! A11 A(1,5,6) 119.9975 -DE/DX = 0.0 ! ! A12 A(1,5,7) 121.2468 -DE/DX = 0.0 ! ! A13 A(1,5,12) 126.5659 -DE/DX = 0.0 ! ! A14 A(1,5,13) 89.6847 -DE/DX = 0.0 ! ! A15 A(6,5,7) 114.7399 -DE/DX = 0.0 ! ! A16 A(6,5,12) 88.3274 -DE/DX = 0.0 ! ! A17 A(6,5,13) 84.7487 -DE/DX = 0.0 ! ! A18 A(7,5,12) 72.723 -DE/DX = 0.0 ! ! A19 A(7,5,13) 115.4671 -DE/DX = 0.0 ! ! A20 A(12,5,13) 45.6225 -DE/DX = 0.0 ! ! A21 A(2,8,9) 119.9994 -DE/DX = 0.0 ! ! A22 A(2,8,10) 121.2442 -DE/DX = 0.0 ! ! A23 A(2,8,15) 89.7099 -DE/DX = 0.0 ! ! A24 A(2,8,16) 126.5615 -DE/DX = 0.0 ! ! A25 A(9,8,10) 114.7473 -DE/DX = 0.0 ! ! A26 A(9,8,15) 84.7287 -DE/DX = 0.0 ! ! A27 A(9,8,16) 88.3515 -DE/DX = 0.0 ! ! A28 A(10,8,15) 115.4436 -DE/DX = 0.0 ! ! A29 A(10,8,16) 72.6862 -DE/DX = 0.0 ! ! A30 A(15,8,16) 45.6221 -DE/DX = 0.0 ! ! A31 A(1,11,6) 47.9732 -DE/DX = 0.0 ! ! A32 A(1,11,7) 49.9659 -DE/DX = 0.0 ! ! A33 A(1,11,12) 120.1936 -DE/DX = 0.0 ! ! A34 A(1,11,13) 81.1605 -DE/DX = 0.0 ! ! A35 A(1,11,14) 90.1661 -DE/DX = 0.0 ! ! A36 A(5,11,14) 109.9444 -DE/DX = 0.0 ! ! A37 A(6,11,7) 43.7491 -DE/DX = 0.0 ! ! A38 A(6,11,12) 79.0289 -DE/DX = 0.0 ! ! A39 A(6,11,13) 76.1903 -DE/DX = 0.0 ! ! A40 A(6,11,14) 134.5312 -DE/DX = 0.0 ! ! A41 A(7,11,12) 73.7628 -DE/DX = 0.0 ! ! A42 A(7,11,13) 117.8778 -DE/DX = 0.0 ! ! A43 A(7,11,14) 98.631 -DE/DX = 0.0 ! ! A44 A(12,11,13) 115.2752 -DE/DX = 0.0 ! ! A45 A(12,11,14) 120.0048 -DE/DX = 0.0 ! ! A46 A(13,11,14) 119.9936 -DE/DX = 0.0 ! ! A47 A(2,14,9) 47.9677 -DE/DX = 0.0 ! ! A48 A(2,14,10) 49.9608 -DE/DX = 0.0 ! ! A49 A(2,14,11) 90.1438 -DE/DX = 0.0 ! ! A50 A(2,14,15) 81.17 -DE/DX = 0.0 ! ! A51 A(2,14,16) 120.1861 -DE/DX = 0.0 ! ! A52 A(8,14,11) 109.9422 -DE/DX = 0.0 ! ! A53 A(9,14,10) 43.748 -DE/DX = 0.0 ! ! A54 A(9,14,11) 134.5236 -DE/DX = 0.0 ! ! A55 A(9,14,15) 76.156 -DE/DX = 0.0 ! ! A56 A(9,14,16) 79.0528 -DE/DX = 0.0 ! ! A57 A(10,14,11) 98.6523 -DE/DX = 0.0 ! ! A58 A(10,14,15) 117.8533 -DE/DX = 0.0 ! ! A59 A(10,14,16) 73.7418 -DE/DX = 0.0 ! ! A60 A(11,14,15) 119.9935 -DE/DX = 0.0 ! ! A61 A(11,14,16) 120.0059 -DE/DX = 0.0 ! ! A62 A(15,14,16) 115.2839 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.002 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) -169.8735 -DE/DX = 0.0 ! ! D3 D(3,1,2,14) -128.094 -DE/DX = 0.0 ! ! D4 D(5,1,2,4) 169.8725 -DE/DX = 0.0 ! ! D5 D(5,1,2,8) 0.001 -DE/DX = 0.0 ! ! D6 D(5,1,2,14) 41.7806 -DE/DX = 0.0 ! ! D7 D(11,1,2,4) 128.0835 -DE/DX = 0.0 ! ! D8 D(11,1,2,8) -41.788 -DE/DX = 0.0 ! ! D9 D(11,1,2,14) -0.0085 -DE/DX = 0.0 ! ! D10 D(2,1,5,6) -169.1067 -DE/DX = 0.0 ! ! D11 D(2,1,5,7) 34.6185 -DE/DX = 0.0 ! ! D12 D(2,1,5,12) -56.386 -DE/DX = 0.0 ! ! D13 D(2,1,5,13) -85.3563 -DE/DX = 0.0 ! ! D14 D(3,1,5,6) 0.6427 -DE/DX = 0.0 ! ! D15 D(3,1,5,7) -155.6321 -DE/DX = 0.0 ! ! D16 D(3,1,5,12) 113.3635 -DE/DX = 0.0 ! ! D17 D(3,1,5,13) 84.3932 -DE/DX = 0.0 ! ! D18 D(2,1,11,6) 160.3179 -DE/DX = 0.0 ! ! D19 D(2,1,11,7) 101.1776 -DE/DX = 0.0 ! ! D20 D(2,1,11,12) 125.485 -DE/DX = 0.0 ! ! D21 D(2,1,11,13) -120.3456 -DE/DX = 0.0 ! ! D22 D(2,1,11,14) 0.0166 -DE/DX = 0.0 ! ! D23 D(3,1,11,6) -75.2813 -DE/DX = 0.0 ! ! D24 D(3,1,11,7) -134.4216 -DE/DX = 0.0 ! ! D25 D(3,1,11,12) -110.1142 -DE/DX = 0.0 ! ! D26 D(3,1,11,13) 4.0552 -DE/DX = 0.0 ! ! D27 D(3,1,11,14) 124.4174 -DE/DX = 0.0 ! ! D28 D(1,2,8,9) 169.0877 -DE/DX = 0.0 ! ! D29 D(1,2,8,10) -34.617 -DE/DX = 0.0 ! ! D30 D(1,2,8,15) 85.3458 -DE/DX = 0.0 ! ! D31 D(1,2,8,16) 56.3315 -DE/DX = 0.0 ! ! D32 D(4,2,8,9) -0.6591 -DE/DX = 0.0 ! ! D33 D(4,2,8,10) 155.6362 -DE/DX = 0.0 ! ! D34 D(4,2,8,15) -84.401 -DE/DX = 0.0 ! ! D35 D(4,2,8,16) -113.4152 -DE/DX = 0.0 ! ! D36 D(1,2,14,9) -160.3364 -DE/DX = 0.0 ! ! D37 D(1,2,14,10) -101.1924 -DE/DX = 0.0 ! ! D38 D(1,2,14,11) 0.0166 -DE/DX = 0.0 ! ! D39 D(1,2,14,15) 120.3817 -DE/DX = 0.0 ! ! D40 D(1,2,14,16) -125.4342 -DE/DX = 0.0 ! ! D41 D(4,2,14,9) 75.2667 -DE/DX = 0.0 ! ! D42 D(4,2,14,10) 134.4107 -DE/DX = 0.0 ! ! D43 D(4,2,14,11) -124.3804 -DE/DX = 0.0 ! ! D44 D(4,2,14,15) -4.0152 -DE/DX = 0.0 ! ! D45 D(4,2,14,16) 110.1689 -DE/DX = 0.0 ! ! D46 D(1,11,14,2) -0.0085 -DE/DX = 0.0 ! ! D47 D(1,11,14,8) 23.2717 -DE/DX = 0.0 ! ! D48 D(1,11,14,9) 20.4959 -DE/DX = 0.0 ! ! D49 D(1,11,14,10) 49.4244 -DE/DX = 0.0 ! ! D50 D(1,11,14,15) -79.8839 -DE/DX = 0.0 ! ! D51 D(1,11,14,16) 125.5885 -DE/DX = 0.0 ! ! D52 D(5,11,14,2) -23.3132 -DE/DX = 0.0 ! ! D53 D(5,11,14,8) -0.033 -DE/DX = 0.0 ! ! D54 D(5,11,14,9) -2.8087 -DE/DX = 0.0 ! ! D55 D(5,11,14,10) 26.1198 -DE/DX = 0.0 ! ! D56 D(5,11,14,15) -103.1886 -DE/DX = 0.0 ! ! D57 D(5,11,14,16) 102.2838 -DE/DX = 0.0 ! ! D58 D(6,11,14,2) -20.5718 -DE/DX = 0.0 ! ! D59 D(6,11,14,8) 2.7084 -DE/DX = 0.0 ! ! D60 D(6,11,14,9) -0.0673 -DE/DX = 0.0 ! ! D61 D(6,11,14,10) 28.8612 -DE/DX = 0.0 ! ! D62 D(6,11,14,15) -100.4471 -DE/DX = 0.0 ! ! D63 D(6,11,14,16) 105.0253 -DE/DX = 0.0 ! ! D64 D(7,11,14,2) -49.4538 -DE/DX = 0.0 ! ! D65 D(7,11,14,8) -26.1736 -DE/DX = 0.0 ! ! D66 D(7,11,14,9) -28.9493 -DE/DX = 0.0 ! ! D67 D(7,11,14,10) -0.0208 -DE/DX = 0.0 ! ! D68 D(7,11,14,15) -129.3291 -DE/DX = 0.0 ! ! D69 D(7,11,14,16) 76.1433 -DE/DX = 0.0 ! ! D70 D(12,11,14,2) -125.6302 -DE/DX = 0.0 ! ! D71 D(12,11,14,8) -102.35 -DE/DX = 0.0 ! ! D72 D(12,11,14,9) -105.1257 -DE/DX = 0.0 ! ! D73 D(12,11,14,10) -76.1973 -DE/DX = 0.0 ! ! D74 D(12,11,14,15) 154.4944 -DE/DX = 0.0 ! ! D75 D(12,11,14,16) -0.0332 -DE/DX = 0.0 ! ! D76 D(13,11,14,2) 79.8689 -DE/DX = 0.0 ! ! D77 D(13,11,14,8) 103.1491 -DE/DX = 0.0 ! ! D78 D(13,11,14,9) 100.3734 -DE/DX = 0.0 ! ! D79 D(13,11,14,10) 129.3018 -DE/DX = 0.0 ! ! D80 D(13,11,14,15) -0.0065 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 18 15:29:19 2013.