Entering Link 1 = C:\G09W\l1.exe PID= 3704. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 21-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\se408\Desktop\Module 3\Diels_Alder\2\Transition State\ Diels1Transi.chk --------------------------------------------------------- # opt=(calcfc,ts,modredundant) freq am1 geom=connectivity --------------------------------------------------------- 1/5=1,10=4,14=-1,18=120,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=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=700000,71=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.38636 -0.85524 -0.25685 H 1.7931 -1.48366 0.54833 H 1.10051 -1.38928 -1.1737 C 1.55415 0.49593 -0.25065 H 1.42333 1.08728 -1.16838 H 2.11678 0.99321 0.55346 C -1.13813 0.8609 -0.29013 H -1.63251 1.44109 -1.08611 C -0.21865 1.45649 0.52163 H 0.07753 1.02391 1.48923 H 0.03615 2.51818 0.39621 C -1.32909 -0.54444 -0.29415 H -1.95969 -0.9665 -1.09368 C -0.60841 -1.36868 0.51601 H -0.63708 -2.45836 0.37999 H -0.19553 -1.03557 1.47949 The following ModRedundant input section has been read: B 4 9 D B 1 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0994 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0989 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3616 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.7334 calculate D2E/DX2 analytically ! ! R5 R(1,14) 2.2 calculate D2E/DX2 analytically ! ! R6 R(1,15) 2.6589 calculate D2E/DX2 analytically ! ! R7 R(1,16) 2.3558 calculate D2E/DX2 analytically ! ! R8 R(2,14) 2.4045 calculate D2E/DX2 analytically ! ! R9 R(3,12) 2.7185 calculate D2E/DX2 analytically ! ! R10 R(3,14) 2.4033 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0996 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.1002 calculate D2E/DX2 analytically ! ! R13 R(4,7) 2.7172 calculate D2E/DX2 analytically ! ! R14 R(4,9) 2.1591 calculate D2E/DX2 analytically ! ! R15 R(4,10) 2.3423 calculate D2E/DX2 analytically ! ! R16 R(4,11) 2.61 calculate D2E/DX2 analytically ! ! R17 R(5,7) 2.7173 calculate D2E/DX2 analytically ! ! R18 R(5,9) 2.3851 calculate D2E/DX2 analytically ! ! R19 R(6,9) 2.3812 calculate D2E/DX2 analytically ! ! R20 R(7,8) 1.1021 calculate D2E/DX2 analytically ! ! R21 R(7,9) 1.3635 calculate D2E/DX2 analytically ! ! R22 R(7,12) 1.4183 calculate D2E/DX2 analytically ! ! R23 R(9,10) 1.1005 calculate D2E/DX2 analytically ! ! R24 R(9,11) 1.099 calculate D2E/DX2 analytically ! ! R25 R(12,13) 1.1023 calculate D2E/DX2 analytically ! ! R26 R(12,14) 1.362 calculate D2E/DX2 analytically ! ! R27 R(14,15) 1.0985 calculate D2E/DX2 analytically ! ! R28 R(14,16) 1.0999 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.4371 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.2192 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 116.2648 calculate D2E/DX2 analytically ! ! A4 A(2,1,15) 76.202 calculate D2E/DX2 analytically ! ! A5 A(2,1,16) 70.4193 calculate D2E/DX2 analytically ! ! A6 A(3,1,4) 121.2072 calculate D2E/DX2 analytically ! ! A7 A(3,1,15) 73.074 calculate D2E/DX2 analytically ! ! A8 A(3,1,16) 113.7712 calculate D2E/DX2 analytically ! ! A9 A(4,1,12) 90.5528 calculate D2E/DX2 analytically ! ! A10 A(4,1,14) 109.9826 calculate D2E/DX2 analytically ! ! A11 A(4,1,15) 133.7099 calculate D2E/DX2 analytically ! ! A12 A(4,1,16) 98.9374 calculate D2E/DX2 analytically ! ! A13 A(12,1,15) 46.8295 calculate D2E/DX2 analytically ! ! A14 A(12,1,16) 49.5858 calculate D2E/DX2 analytically ! ! A15 A(15,1,16) 42.8037 calculate D2E/DX2 analytically ! ! A16 A(1,4,5) 121.0135 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.9904 calculate D2E/DX2 analytically ! ! A18 A(1,4,7) 90.6375 calculate D2E/DX2 analytically ! ! A19 A(1,4,9) 109.9948 calculate D2E/DX2 analytically ! ! A20 A(1,4,10) 98.5915 calculate D2E/DX2 analytically ! ! A21 A(1,4,11) 134.2944 calculate D2E/DX2 analytically ! ! A22 A(5,4,6) 115.3256 calculate D2E/DX2 analytically ! ! A23 A(5,4,10) 115.0712 calculate D2E/DX2 analytically ! ! A24 A(5,4,11) 73.7975 calculate D2E/DX2 analytically ! ! A25 A(6,4,7) 117.169 calculate D2E/DX2 analytically ! ! A26 A(6,4,10) 71.1925 calculate D2E/DX2 analytically ! ! A27 A(6,4,11) 76.4724 calculate D2E/DX2 analytically ! ! A28 A(7,4,10) 49.9003 calculate D2E/DX2 analytically ! ! A29 A(7,4,11) 47.4108 calculate D2E/DX2 analytically ! ! A30 A(10,4,11) 43.4982 calculate D2E/DX2 analytically ! ! A31 A(4,7,8) 121.7135 calculate D2E/DX2 analytically ! ! A32 A(4,7,12) 90.0203 calculate D2E/DX2 analytically ! ! A33 A(5,7,8) 98.3697 calculate D2E/DX2 analytically ! ! A34 A(5,7,12) 102.038 calculate D2E/DX2 analytically ! ! A35 A(8,7,9) 120.1672 calculate D2E/DX2 analytically ! ! A36 A(8,7,12) 117.3359 calculate D2E/DX2 analytically ! ! A37 A(9,7,12) 121.6899 calculate D2E/DX2 analytically ! ! A38 A(5,9,6) 45.9032 calculate D2E/DX2 analytically ! ! A39 A(5,9,10) 112.1402 calculate D2E/DX2 analytically ! ! A40 A(5,9,11) 84.7829 calculate D2E/DX2 analytically ! ! A41 A(6,9,7) 125.7586 calculate D2E/DX2 analytically ! ! A42 A(6,9,10) 69.3783 calculate D2E/DX2 analytically ! ! A43 A(6,9,11) 87.827 calculate D2E/DX2 analytically ! ! A44 A(7,9,10) 122.2247 calculate D2E/DX2 analytically ! ! A45 A(7,9,11) 120.6896 calculate D2E/DX2 analytically ! ! A46 A(10,9,11) 114.6874 calculate D2E/DX2 analytically ! ! A47 A(1,12,7) 88.7893 calculate D2E/DX2 analytically ! ! A48 A(1,12,13) 122.3223 calculate D2E/DX2 analytically ! ! A49 A(3,12,7) 100.8666 calculate D2E/DX2 analytically ! ! A50 A(3,12,13) 99.0686 calculate D2E/DX2 analytically ! ! A51 A(7,12,13) 117.2898 calculate D2E/DX2 analytically ! ! A52 A(7,12,14) 121.7838 calculate D2E/DX2 analytically ! ! A53 A(13,12,14) 120.1612 calculate D2E/DX2 analytically ! ! A54 A(2,14,3) 45.4809 calculate D2E/DX2 analytically ! ! A55 A(2,14,12) 124.4305 calculate D2E/DX2 analytically ! ! A56 A(2,14,15) 88.8714 calculate D2E/DX2 analytically ! ! A57 A(2,14,16) 68.1477 calculate D2E/DX2 analytically ! ! A58 A(3,14,15) 85.5842 calculate D2E/DX2 analytically ! ! A59 A(3,14,16) 110.5827 calculate D2E/DX2 analytically ! ! A60 A(12,14,15) 120.8524 calculate D2E/DX2 analytically ! ! A61 A(12,14,16) 122.4394 calculate D2E/DX2 analytically ! ! A62 A(15,14,16) 114.7519 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 161.6443 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 1.029 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,7) -121.6116 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,9) -98.5064 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,10) -72.1373 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,11) -100.7885 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,5) -0.9827 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,6) -161.5981 calculate D2E/DX2 analytically ! ! D9 D(3,1,4,7) 75.7613 calculate D2E/DX2 analytically ! ! D10 D(3,1,4,9) 98.8665 calculate D2E/DX2 analytically ! ! D11 D(3,1,4,10) 125.2356 calculate D2E/DX2 analytically ! ! D12 D(3,1,4,11) 96.5844 calculate D2E/DX2 analytically ! ! D13 D(12,1,4,5) -76.8002 calculate D2E/DX2 analytically ! ! D14 D(12,1,4,6) 122.5844 calculate D2E/DX2 analytically ! ! D15 D(12,1,4,7) -0.0561 calculate D2E/DX2 analytically ! ! D16 D(12,1,4,9) 23.0491 calculate D2E/DX2 analytically ! ! D17 D(12,1,4,10) 49.4182 calculate D2E/DX2 analytically ! ! D18 D(12,1,4,11) 20.7669 calculate D2E/DX2 analytically ! ! D19 D(14,1,4,5) -99.6325 calculate D2E/DX2 analytically ! ! D20 D(14,1,4,6) 99.7522 calculate D2E/DX2 analytically ! ! D21 D(14,1,4,7) -22.8884 calculate D2E/DX2 analytically ! ! D22 D(14,1,4,9) 0.2168 calculate D2E/DX2 analytically ! ! D23 D(14,1,4,10) 26.5859 calculate D2E/DX2 analytically ! ! D24 D(14,1,4,11) -2.0653 calculate D2E/DX2 analytically ! ! D25 D(15,1,4,5) -97.1946 calculate D2E/DX2 analytically ! ! D26 D(15,1,4,6) 102.19 calculate D2E/DX2 analytically ! ! D27 D(15,1,4,7) -20.4505 calculate D2E/DX2 analytically ! ! D28 D(15,1,4,9) 2.6546 calculate D2E/DX2 analytically ! ! D29 D(15,1,4,10) 29.0237 calculate D2E/DX2 analytically ! ! D30 D(15,1,4,11) 0.3725 calculate D2E/DX2 analytically ! ! D31 D(16,1,4,5) -125.8964 calculate D2E/DX2 analytically ! ! D32 D(16,1,4,6) 73.4882 calculate D2E/DX2 analytically ! ! D33 D(16,1,4,7) -49.1524 calculate D2E/DX2 analytically ! ! D34 D(16,1,4,9) -26.0472 calculate D2E/DX2 analytically ! ! D35 D(16,1,4,10) 0.3219 calculate D2E/DX2 analytically ! ! D36 D(16,1,4,11) -28.3293 calculate D2E/DX2 analytically ! ! D37 D(2,1,12,7) 125.7534 calculate D2E/DX2 analytically ! ! D38 D(2,1,12,13) -112.2879 calculate D2E/DX2 analytically ! ! D39 D(4,1,12,7) 0.1075 calculate D2E/DX2 analytically ! ! D40 D(4,1,12,13) 122.0663 calculate D2E/DX2 analytically ! ! D41 D(15,1,12,7) 159.9021 calculate D2E/DX2 analytically ! ! D42 D(15,1,12,13) -78.1392 calculate D2E/DX2 analytically ! ! D43 D(16,1,12,7) 101.4013 calculate D2E/DX2 analytically ! ! D44 D(16,1,12,13) -136.64 calculate D2E/DX2 analytically ! ! D45 D(1,3,12,14) -60.4312 calculate D2E/DX2 analytically ! ! D46 D(1,4,7,8) -122.5771 calculate D2E/DX2 analytically ! ! D47 D(1,4,7,12) 0.1082 calculate D2E/DX2 analytically ! ! D48 D(6,4,7,8) 111.6553 calculate D2E/DX2 analytically ! ! D49 D(6,4,7,12) -125.6594 calculate D2E/DX2 analytically ! ! D50 D(10,4,7,8) 136.7068 calculate D2E/DX2 analytically ! ! D51 D(10,4,7,12) -100.6079 calculate D2E/DX2 analytically ! ! D52 D(11,4,7,8) 77.6414 calculate D2E/DX2 analytically ! ! D53 D(11,4,7,12) -159.6733 calculate D2E/DX2 analytically ! ! D54 D(4,5,7,9) 59.2546 calculate D2E/DX2 analytically ! ! D55 D(8,7,9,6) -111.6101 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,10) 161.7793 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,11) 0.2949 calculate D2E/DX2 analytically ! ! D58 D(12,7,9,6) 57.8268 calculate D2E/DX2 analytically ! ! D59 D(12,7,9,10) -28.7839 calculate D2E/DX2 analytically ! ! D60 D(12,7,9,11) 169.7317 calculate D2E/DX2 analytically ! ! D61 D(4,7,12,1) -0.0539 calculate D2E/DX2 analytically ! ! D62 D(4,7,12,3) -20.0348 calculate D2E/DX2 analytically ! ! D63 D(4,7,12,13) -126.2731 calculate D2E/DX2 analytically ! ! D64 D(4,7,12,14) 43.716 calculate D2E/DX2 analytically ! ! D65 D(5,7,12,1) 20.113 calculate D2E/DX2 analytically ! ! D66 D(5,7,12,3) 0.1321 calculate D2E/DX2 analytically ! ! D67 D(5,7,12,13) -106.1062 calculate D2E/DX2 analytically ! ! D68 D(5,7,12,14) 63.8829 calculate D2E/DX2 analytically ! ! D69 D(8,7,12,1) 126.2406 calculate D2E/DX2 analytically ! ! D70 D(8,7,12,3) 106.2597 calculate D2E/DX2 analytically ! ! D71 D(8,7,12,13) 0.0214 calculate D2E/DX2 analytically ! ! D72 D(8,7,12,14) 170.0106 calculate D2E/DX2 analytically ! ! D73 D(9,7,12,1) -43.4819 calculate D2E/DX2 analytically ! ! D74 D(9,7,12,3) -63.4628 calculate D2E/DX2 analytically ! ! D75 D(9,7,12,13) -169.7012 calculate D2E/DX2 analytically ! ! D76 D(9,7,12,14) 0.288 calculate D2E/DX2 analytically ! ! D77 D(7,12,14,2) -56.6993 calculate D2E/DX2 analytically ! ! D78 D(7,12,14,15) -169.1366 calculate D2E/DX2 analytically ! ! D79 D(7,12,14,16) 27.6181 calculate D2E/DX2 analytically ! ! D80 D(13,12,14,2) 113.0081 calculate D2E/DX2 analytically ! ! D81 D(13,12,14,15) 0.5708 calculate D2E/DX2 analytically ! ! D82 D(13,12,14,16) -162.6746 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 1.386359 -0.855241 -0.256851 2 1 0 1.793100 -1.483660 0.548333 3 1 0 1.100509 -1.389277 -1.173695 4 6 0 1.554146 0.495928 -0.250649 5 1 0 1.423332 1.087281 -1.168379 6 1 0 2.116785 0.993212 0.553455 7 6 0 -1.138127 0.860895 -0.290129 8 1 0 -1.632506 1.441092 -1.086111 9 6 0 -0.218653 1.456493 0.521630 10 1 0 0.077529 1.023909 1.489226 11 1 0 0.036151 2.518182 0.396213 12 6 0 -1.329086 -0.544443 -0.294149 13 1 0 -1.959687 -0.966505 -1.093676 14 6 0 -0.608407 -1.368681 0.516007 15 1 0 -0.637084 -2.458365 0.379987 16 1 0 -0.195530 -1.035574 1.479494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099395 0.000000 3 H 1.098867 1.858487 0.000000 4 C 1.361561 2.148078 2.147509 0.000000 5 H 2.146076 3.113449 2.497515 1.099563 0.000000 6 H 2.146368 2.497937 3.113216 1.100199 1.858612 7 C 3.052747 3.846043 3.294762 2.717184 2.717286 8 H 3.882572 4.791697 3.935484 3.427255 3.077352 9 C 2.919967 3.562634 3.565490 2.159146 2.385070 10 H 2.879761 3.180623 3.736456 2.342290 2.979608 11 H 3.691821 4.373186 4.343468 2.610029 2.533713 12 C 2.733428 3.367484 2.718506 3.065499 3.317017 13 H 3.450896 4.128808 3.090298 3.898259 3.958338 14 C 2.200005 2.404475 2.403313 2.956545 3.605117 15 H 2.658926 2.623773 2.564392 3.731894 4.383418 16 H 2.355798 2.241091 2.973926 2.898319 3.760114 6 7 8 9 10 6 H 0.000000 7 C 3.365055 0.000000 8 H 4.116546 1.102101 0.000000 9 C 2.381157 1.363496 2.141039 0.000000 10 H 2.243919 2.161133 3.119394 1.100497 0.000000 11 H 2.584434 2.143967 2.478270 1.099017 1.851821 12 C 3.867407 1.418259 2.159078 2.429465 2.760203 13 H 4.813643 2.158713 2.429739 3.392835 3.844916 14 C 3.606467 2.429294 3.392696 2.851937 2.672479 15 H 4.418966 3.423096 4.283231 3.939703 3.723884 16 H 3.212525 2.759828 3.844620 2.669913 2.077529 11 12 13 14 15 11 H 0.000000 12 C 3.423470 0.000000 13 H 4.283245 1.102288 0.000000 14 C 3.941765 1.362020 2.139810 0.000000 15 H 5.021905 2.143927 2.479235 1.098515 0.000000 16 H 3.722413 2.161473 3.120613 1.099879 1.851545 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 1.386359 -0.855241 -0.256851 2 1 0 1.793100 -1.483660 0.548333 3 1 0 1.100509 -1.389277 -1.173695 4 6 0 1.554146 0.495928 -0.250649 5 1 0 1.423332 1.087281 -1.168379 6 1 0 2.116785 0.993212 0.553455 7 6 0 -1.138127 0.860895 -0.290129 8 1 0 -1.632506 1.441092 -1.086111 9 6 0 -0.218653 1.456493 0.521630 10 1 0 0.077529 1.023909 1.489226 11 1 0 0.036151 2.518182 0.396213 12 6 0 -1.329086 -0.544443 -0.294149 13 1 0 -1.959687 -0.966505 -1.093676 14 6 0 -0.608407 -1.368680 0.516007 15 1 0 -0.637084 -2.458365 0.379987 16 1 0 -0.195530 -1.035574 1.479494 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3361661 3.8169558 2.4299420 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0816222639 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.109095414534 A.U. after 13 cycles Convg = 0.9607D-08 -V/T = 1.0051 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=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.27D-01 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.15D-03 Max=3.66D-02 LinEq1: Iter= 2 NonCon= 48 RMS=6.04D-04 Max=6.47D-03 LinEq1: Iter= 3 NonCon= 48 RMS=1.07D-04 Max=9.07D-04 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.52D-04 LinEq1: Iter= 5 NonCon= 20 RMS=2.45D-06 Max=1.70D-05 LinEq1: Iter= 6 NonCon= 0 RMS=3.63D-07 Max=3.44D-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 -- -1.36564 -1.17732 -1.11407 -0.88865 -0.80758 Alpha occ. eigenvalues -- -0.68662 -0.62015 -0.58479 -0.53612 -0.51279 Alpha occ. eigenvalues -- -0.50164 -0.46355 -0.45530 -0.43842 -0.42432 Alpha occ. eigenvalues -- -0.33162 -0.32533 Alpha virt. eigenvalues -- 0.02105 0.04015 0.10308 0.15114 0.15452 Alpha virt. eigenvalues -- 0.15680 0.16210 0.16769 0.16926 0.18885 Alpha virt. eigenvalues -- 0.19101 0.19114 0.20730 0.20750 0.21258 Alpha virt. eigenvalues -- 0.21698 0.22293 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.222072 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.893343 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.888925 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.218037 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.889515 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.893510 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.163944 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878332 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.172385 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.887710 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.895183 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.159141 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.878525 0.000000 0.000000 0.000000 14 C 0.000000 4.177499 0.000000 0.000000 15 H 0.000000 0.000000 0.894650 0.000000 16 H 0.000000 0.000000 0.000000 0.887227 Mulliken atomic charges: 1 1 C -0.222072 2 H 0.106657 3 H 0.111075 4 C -0.218037 5 H 0.110485 6 H 0.106490 7 C -0.163944 8 H 0.121668 9 C -0.172385 10 H 0.112290 11 H 0.104817 12 C -0.159141 13 H 0.121475 14 C -0.177499 15 H 0.105350 16 H 0.112773 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004340 4 C -0.001062 7 C -0.042277 9 C 0.044721 12 C -0.037666 14 C 0.040624 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.222072 2 H 0.106657 3 H 0.111075 4 C -0.218037 5 H 0.110485 6 H 0.106490 7 C -0.163944 8 H 0.121668 9 C -0.172385 10 H 0.112290 11 H 0.104817 12 C -0.159141 13 H 0.121475 14 C -0.177499 15 H 0.105350 16 H 0.112773 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.004340 2 H 0.000000 3 H 0.000000 4 C -0.001062 5 H 0.000000 6 H 0.000000 7 C -0.042277 8 H 0.000000 9 C 0.044721 10 H 0.000000 11 H 0.000000 12 C -0.037666 13 H 0.000000 14 C 0.040624 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= 0.4281 Y= -0.0381 Z= 0.1430 Tot= 0.4529 N-N= 1.420816222639D+02 E-N=-2.400750465727D+02 KE=-2.140218347999D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 46.320 1.850 61.698 11.495 -1.593 29.140 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 0.015603897 0.004006769 -0.005975410 2 1 0.000009871 0.000004090 -0.000016756 3 1 0.000012706 -0.000000280 -0.000006640 4 6 0.017078112 -0.009206598 -0.007418177 5 1 0.000021797 -0.000030097 -0.000040404 6 1 0.000013935 -0.000001987 -0.000026997 7 6 0.000037488 0.000035924 0.000003486 8 1 -0.000010772 -0.000007709 0.000002943 9 6 -0.017142101 0.009261919 0.007464251 10 1 0.000006279 -0.000030054 -0.000007097 11 1 0.000014688 -0.000010434 -0.000002857 12 6 0.000003178 -0.000032785 0.000017502 13 1 -0.000010241 0.000010199 0.000001267 14 6 -0.015677225 -0.004009356 0.006037938 15 1 0.000027045 0.000003649 -0.000012458 16 1 0.000011342 0.000006751 -0.000020589 ------------------------------------------------------------------- Cartesian Forces: Max 0.017142101 RMS 0.005515816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005521798 RMS 0.001062627 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 --- -0.01469 0.00085 0.00467 0.00476 0.00585 Eigenvalues --- 0.00723 0.00848 0.01017 0.01153 0.01158 Eigenvalues --- 0.01279 0.01373 0.01492 0.01596 0.02010 Eigenvalues --- 0.02187 0.02274 0.02627 0.02836 0.03711 Eigenvalues --- 0.04193 0.04752 0.05410 0.05630 0.06922 Eigenvalues --- 0.06980 0.08227 0.08943 0.24258 0.24709 Eigenvalues --- 0.27599 0.28049 0.28429 0.28725 0.30046 Eigenvalues --- 0.30329 0.34925 0.35801 0.40260 0.49065 Eigenvalues --- 0.50620 0.70520 Eigenvectors required to have negative eigenvalues: R14 R5 R16 R6 D59 1 0.34281 0.31867 0.24662 0.23716 0.18772 D79 D8 D1 R13 R19 1 -0.17851 -0.17305 0.17293 0.16644 0.16275 RFO step: Lambda0=7.264501228D-03 Lambda=-1.52532848D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.650 Iteration 1 RMS(Cart)= 0.01495842 RMS(Int)= 0.00065133 Iteration 2 RMS(Cart)= 0.00044415 RMS(Int)= 0.00040664 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00040664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07756 -0.00078 0.00000 0.00001 0.00024 2.07780 R2 2.07656 -0.00080 0.00000 -0.00001 0.00016 2.07671 R3 2.57298 -0.00120 0.00000 0.02429 0.02413 2.59711 R4 5.16543 0.00222 0.00000 -0.04355 -0.04339 5.12204 R5 4.15741 0.00460 0.00000 -0.10993 -0.11014 4.04727 R6 5.02464 0.00219 0.00000 -0.12770 -0.12792 4.89672 R7 4.45181 0.00236 0.00000 0.01871 0.01850 4.47031 R8 4.54380 0.00259 0.00000 -0.02504 -0.02519 4.51861 R9 5.13723 0.00078 0.00000 0.04893 0.04896 5.18620 R10 4.54160 0.00244 0.00000 -0.00472 -0.00469 4.53691 R11 2.07787 -0.00089 0.00000 -0.00007 0.00011 2.07798 R12 2.07908 -0.00096 0.00000 -0.00014 0.00012 2.07919 R13 5.13473 0.00246 0.00000 -0.03612 -0.03605 5.09868 R14 4.08020 0.00552 0.00000 -0.08844 -0.08862 3.99157 R15 4.42629 0.00276 0.00000 0.02473 0.02450 4.45079 R16 4.93224 0.00271 0.00000 -0.09230 -0.09249 4.83976 R17 5.13493 0.00075 0.00000 0.04880 0.04887 5.18380 R18 4.50713 0.00297 0.00000 0.00696 0.00696 4.51409 R19 4.49974 0.00307 0.00000 -0.01128 -0.01146 4.48828 R20 2.08267 0.00000 0.00000 -0.00052 -0.00052 2.08214 R21 2.57663 -0.00044 0.00000 0.02129 0.02126 2.59789 R22 2.68012 0.00121 0.00000 -0.02489 -0.02473 2.65539 R23 2.07964 -0.00009 0.00000 0.00050 0.00116 2.08080 R24 2.07684 -0.00141 0.00000 -0.00058 -0.00045 2.07639 R25 2.08302 0.00000 0.00000 -0.00054 -0.00054 2.08248 R26 2.57385 -0.00023 0.00000 0.02134 0.02129 2.59514 R27 2.07589 -0.00117 0.00000 -0.00046 -0.00032 2.07558 R28 2.07847 -0.00005 0.00000 0.00060 0.00141 2.07988 A1 2.01476 -0.00010 0.00000 -0.00091 -0.00308 2.01167 A2 2.11567 0.00051 0.00000 -0.01150 -0.01241 2.10326 A3 2.02920 -0.00086 0.00000 0.04648 0.04670 2.07590 A4 1.32998 -0.00053 0.00000 0.03138 0.03164 1.36161 A5 1.22905 -0.00032 0.00000 0.03813 0.03822 1.26726 A6 2.11547 -0.00010 0.00000 -0.01225 -0.01341 2.10206 A7 1.27538 -0.00036 0.00000 0.03541 0.03567 1.31105 A8 1.98568 -0.00100 0.00000 0.04997 0.04984 2.03552 A9 1.58044 0.00019 0.00000 -0.00594 -0.00593 1.57451 A10 1.91956 0.00018 0.00000 -0.00069 -0.00089 1.91866 A11 2.33368 -0.00019 0.00000 0.01168 0.01183 2.34551 A12 1.72678 0.00037 0.00000 -0.00379 -0.00324 1.72354 A13 0.81733 -0.00044 0.00000 0.01633 0.01642 0.83375 A14 0.86544 -0.00054 0.00000 0.00643 0.00614 0.87157 A15 0.74707 -0.00059 0.00000 0.01384 0.01341 0.76047 A16 2.11208 -0.00005 0.00000 -0.01264 -0.01374 2.09834 A17 2.11168 0.00060 0.00000 -0.01150 -0.01234 2.09934 A18 1.58192 0.00027 0.00000 -0.00342 -0.00345 1.57848 A19 1.91977 0.00022 0.00000 0.00180 0.00168 1.92145 A20 1.72075 0.00042 0.00000 0.00018 0.00059 1.72134 A21 2.34388 -0.00026 0.00000 0.01054 0.01064 2.35452 A22 2.01281 -0.00013 0.00000 -0.00223 -0.00418 2.00863 A23 2.00837 -0.00118 0.00000 0.04459 0.04456 2.05293 A24 1.28801 -0.00040 0.00000 0.03421 0.03451 1.32252 A25 2.04499 -0.00103 0.00000 0.04332 0.04354 2.08853 A26 1.24254 -0.00037 0.00000 0.03558 0.03573 1.27827 A27 1.33469 -0.00064 0.00000 0.03036 0.03063 1.36533 A28 0.87092 -0.00063 0.00000 0.00504 0.00479 0.87572 A29 0.82747 -0.00057 0.00000 0.01296 0.01302 0.84049 A30 0.75919 -0.00074 0.00000 0.00895 0.00861 0.76780 A31 2.12430 -0.00022 0.00000 0.00783 0.00751 2.13181 A32 1.57115 -0.00036 0.00000 0.00080 0.00081 1.57196 A33 1.71688 0.00009 0.00000 0.00858 0.00883 1.72571 A34 1.78090 -0.00052 0.00000 -0.00572 -0.00610 1.77480 A35 2.09731 -0.00051 0.00000 -0.00655 -0.00623 2.09109 A36 2.04790 -0.00006 0.00000 0.01381 0.01377 2.06166 A37 2.12389 0.00065 0.00000 -0.00831 -0.00860 2.11529 A38 0.80116 -0.00098 0.00000 -0.00024 -0.00067 0.80049 A39 1.95722 -0.00163 0.00000 0.05342 0.05334 2.01055 A40 1.47974 -0.00034 0.00000 -0.01011 -0.00993 1.46981 A41 2.19490 -0.00162 0.00000 0.01573 0.01549 2.21039 A42 1.21088 -0.00057 0.00000 0.05081 0.05099 1.26186 A43 1.53287 -0.00065 0.00000 -0.00608 -0.00586 1.52701 A44 2.13322 -0.00008 0.00000 -0.01044 -0.01147 2.12175 A45 2.10643 0.00089 0.00000 -0.00723 -0.00753 2.09890 A46 2.00167 0.00009 0.00000 -0.00079 -0.00154 2.00014 A47 1.54967 -0.00010 0.00000 0.00857 0.00858 1.55824 A48 2.13493 -0.00027 0.00000 0.00351 0.00310 2.13802 A49 1.76045 -0.00025 0.00000 0.00282 0.00236 1.76282 A50 1.72907 0.00001 0.00000 0.00353 0.00376 1.73283 A51 2.04709 -0.00010 0.00000 0.01375 0.01369 2.06078 A52 2.12553 0.00067 0.00000 -0.00862 -0.00890 2.11663 A53 2.09721 -0.00049 0.00000 -0.00641 -0.00608 2.09113 A54 0.79379 -0.00081 0.00000 0.00251 0.00202 0.79581 A55 2.17172 -0.00129 0.00000 0.02310 0.02290 2.19462 A56 1.55110 -0.00058 0.00000 -0.01554 -0.01530 1.53580 A57 1.18940 -0.00047 0.00000 0.05667 0.05676 1.24616 A58 1.49373 -0.00032 0.00000 -0.02016 -0.01996 1.47377 A59 1.93003 -0.00133 0.00000 0.06160 0.06151 1.99154 A60 2.10927 0.00077 0.00000 -0.00708 -0.00741 2.10186 A61 2.13697 -0.00016 0.00000 -0.01037 -0.01165 2.12532 A62 2.00280 0.00006 0.00000 -0.00007 -0.00078 2.00202 D1 2.82123 0.00134 0.00000 -0.09471 -0.09440 2.72683 D2 0.01796 -0.00009 0.00000 -0.00152 -0.00153 0.01643 D3 -2.12252 0.00075 0.00000 -0.04787 -0.04765 -2.17017 D4 -1.71926 0.00043 0.00000 -0.04222 -0.04193 -1.76119 D5 -1.25903 0.00010 0.00000 -0.04341 -0.04350 -1.30253 D6 -1.75909 0.00048 0.00000 -0.04639 -0.04635 -1.80544 D7 -0.01715 0.00011 0.00000 0.00323 0.00324 -0.01391 D8 -2.82042 -0.00133 0.00000 0.09643 0.09611 -2.72431 D9 1.32228 -0.00049 0.00000 0.05007 0.04999 1.37227 D10 1.72555 -0.00081 0.00000 0.05573 0.05571 1.78126 D11 2.18577 -0.00113 0.00000 0.05454 0.05414 2.23991 D12 1.68572 -0.00076 0.00000 0.05156 0.05129 1.73700 D13 -1.34042 0.00062 0.00000 -0.04619 -0.04610 -1.38652 D14 2.13950 -0.00082 0.00000 0.04700 0.04677 2.18627 D15 -0.00098 0.00002 0.00000 0.00065 0.00064 -0.00034 D16 0.40228 -0.00030 0.00000 0.00631 0.00637 0.40865 D17 0.86251 -0.00062 0.00000 0.00511 0.00480 0.86731 D18 0.36245 -0.00025 0.00000 0.00214 0.00195 0.36440 D19 -1.73891 0.00091 0.00000 -0.05230 -0.05230 -1.79121 D20 1.74100 -0.00053 0.00000 0.04090 0.04057 1.78157 D21 -0.39948 0.00032 0.00000 -0.00546 -0.00555 -0.40503 D22 0.00378 0.00000 0.00000 0.00020 0.00017 0.00396 D23 0.46401 -0.00033 0.00000 -0.00099 -0.00140 0.46261 D24 -0.03605 0.00005 0.00000 -0.00397 -0.00425 -0.04029 D25 -1.69637 0.00090 0.00000 -0.04763 -0.04735 -1.74371 D26 1.78355 -0.00054 0.00000 0.04557 0.04552 1.82907 D27 -0.35693 0.00030 0.00000 -0.00079 -0.00060 -0.35753 D28 0.04633 -0.00002 0.00000 0.00487 0.00512 0.05145 D29 0.50656 -0.00034 0.00000 0.00368 0.00355 0.51011 D30 0.00650 0.00003 0.00000 0.00070 0.00070 0.00720 D31 -2.19731 0.00118 0.00000 -0.05203 -0.05158 -2.24889 D32 1.28261 -0.00026 0.00000 0.04116 0.04129 1.32390 D33 -0.85787 0.00058 0.00000 -0.00519 -0.00484 -0.86271 D34 -0.45461 0.00026 0.00000 0.00047 0.00089 -0.45372 D35 0.00562 -0.00006 0.00000 -0.00072 -0.00068 0.00493 D36 -0.49444 0.00031 0.00000 -0.00370 -0.00353 -0.49797 D37 2.19481 0.00036 0.00000 -0.00139 -0.00199 2.19282 D38 -1.95979 0.00006 0.00000 0.02323 0.02264 -1.93715 D39 0.00188 -0.00005 0.00000 -0.00124 -0.00123 0.00065 D40 2.13046 -0.00035 0.00000 0.02338 0.02340 2.15386 D41 2.79082 0.00001 0.00000 0.00708 0.00721 2.79803 D42 -1.36379 -0.00029 0.00000 0.03170 0.03185 -1.33194 D43 1.76979 0.00036 0.00000 -0.00214 -0.00139 1.76840 D44 -2.38482 0.00006 0.00000 0.02248 0.02324 -2.36158 D45 -1.05472 -0.00087 0.00000 0.02724 0.02803 -1.02670 D46 -2.13937 0.00037 0.00000 -0.02207 -0.02209 -2.16147 D47 0.00189 -0.00005 0.00000 -0.00125 -0.00124 0.00065 D48 1.94875 -0.00011 0.00000 -0.02284 -0.02237 1.92638 D49 -2.19317 -0.00053 0.00000 -0.00201 -0.00152 -2.19469 D50 2.38598 -0.00005 0.00000 -0.02449 -0.02508 2.36090 D51 -1.75594 -0.00047 0.00000 -0.00367 -0.00423 -1.76017 D52 1.35510 0.00040 0.00000 -0.02881 -0.02898 1.32612 D53 -2.78682 -0.00002 0.00000 -0.00798 -0.00812 -2.79495 D54 1.03419 0.00105 0.00000 -0.02314 -0.02368 1.01051 D55 -1.94796 -0.00034 0.00000 -0.00660 -0.00646 -1.95443 D56 2.82358 0.00145 0.00000 -0.07811 -0.07794 2.74564 D57 0.00515 -0.00194 0.00000 -0.00870 -0.00889 -0.00374 D58 1.00927 0.00022 0.00000 -0.01203 -0.01174 0.99753 D59 -0.50237 0.00201 0.00000 -0.08354 -0.08321 -0.58559 D60 2.96238 -0.00139 0.00000 -0.01413 -0.01416 2.94822 D61 -0.00094 0.00002 0.00000 0.00061 0.00061 -0.00033 D62 -0.34967 0.00027 0.00000 -0.00307 -0.00284 -0.35252 D63 -2.20388 0.00045 0.00000 -0.01372 -0.01362 -2.21750 D64 0.76299 0.00088 0.00000 -0.02255 -0.02233 0.74066 D65 0.35104 -0.00026 0.00000 0.00380 0.00359 0.35463 D66 0.00231 -0.00001 0.00000 0.00012 0.00014 0.00244 D67 -1.85190 0.00016 0.00000 -0.01052 -0.01064 -1.86254 D68 1.11497 0.00059 0.00000 -0.01936 -0.01935 1.09562 D69 2.20331 -0.00049 0.00000 0.01567 0.01554 2.21885 D70 1.85458 -0.00024 0.00000 0.01199 0.01208 1.86666 D71 0.00037 -0.00006 0.00000 0.00134 0.00131 0.00168 D72 2.96724 0.00037 0.00000 -0.00749 -0.00740 2.95984 D73 -0.75890 -0.00098 0.00000 0.02293 0.02269 -0.73621 D74 -1.10764 -0.00073 0.00000 0.01925 0.01924 -1.08840 D75 -2.96184 -0.00056 0.00000 0.00861 0.00846 -2.95338 D76 0.00503 -0.00012 0.00000 -0.00023 -0.00025 0.00478 D77 -0.98959 -0.00029 0.00000 0.00576 0.00534 -0.98425 D78 -2.95199 0.00104 0.00000 0.01502 0.01501 -2.93698 D79 0.48203 -0.00175 0.00000 0.08838 0.08802 0.57004 D80 1.97236 0.00020 0.00000 -0.00137 -0.00159 1.97077 D81 0.00996 0.00153 0.00000 0.00790 0.00807 0.01804 D82 -2.83921 -0.00126 0.00000 0.08125 0.08109 -2.75812 Item Value Threshold Converged? Maximum Force 0.005522 0.000450 NO RMS Force 0.001063 0.000300 NO Maximum Displacement 0.069534 0.001800 NO RMS Displacement 0.015028 0.001200 NO Predicted change in Energy= 2.994053D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.357219 -0.861662 -0.247727 2 1 0 1.803830 -1.483258 0.541648 3 1 0 1.119982 -1.389202 -1.182131 4 6 0 1.527485 0.502069 -0.242004 5 1 0 1.440257 1.074749 -1.176665 6 1 0 2.126403 0.983137 0.545679 7 6 0 -1.146725 0.857037 -0.290666 8 1 0 -1.645135 1.450680 -1.073731 9 6 0 -0.202942 1.446166 0.516875 10 1 0 0.044592 1.035837 1.508241 11 1 0 0.058220 2.504878 0.381845 12 6 0 -1.333146 -0.535702 -0.295831 13 1 0 -1.968317 -0.971004 -1.084172 14 6 0 -0.583824 -1.358265 0.509046 15 1 0 -0.600288 -2.446507 0.361314 16 1 0 -0.228780 -1.033706 1.498985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099525 0.000000 3 H 1.098950 1.856854 0.000000 4 C 1.374331 2.152208 2.151001 0.000000 5 H 2.149305 3.102932 2.484686 1.099619 0.000000 6 H 2.150446 2.487402 3.102612 1.100260 1.856248 7 C 3.037353 3.856878 3.313346 2.698105 2.743149 8 H 3.878574 4.807577 3.965167 3.414257 3.109913 9 C 2.888735 3.550954 3.560346 2.112249 2.388751 10 H 2.899468 3.221034 3.778277 2.355257 3.026237 11 H 3.662971 4.356366 4.328651 2.561088 2.526707 12 C 2.710466 3.382285 2.744417 3.043530 3.325836 13 H 3.430858 4.139419 3.118024 3.885849 3.976435 14 C 2.141721 2.391146 2.400831 2.912481 3.585817 15 H 2.591235 2.596181 2.541544 3.685853 4.350684 16 H 2.365586 2.291309 3.022238 2.911034 3.793465 6 7 8 9 10 6 H 0.000000 7 C 3.380642 0.000000 8 H 4.131051 1.101823 0.000000 9 C 2.375095 1.374744 2.147084 0.000000 10 H 2.294175 2.165011 3.113495 1.101112 0.000000 11 H 2.572921 2.149312 2.476177 1.098777 1.851225 12 C 3.870851 1.405170 2.155964 2.421911 2.760901 13 H 4.820976 2.155551 2.443175 3.394496 3.847053 14 C 3.581736 2.421562 3.394368 2.830188 2.669274 15 H 4.385350 3.411316 4.282420 3.915991 3.722638 16 H 3.243969 2.760505 3.846700 2.667391 2.087542 11 12 13 14 15 11 H 0.000000 12 C 3.411785 0.000000 13 H 4.282267 1.102003 0.000000 14 C 3.918198 1.373288 2.145958 0.000000 15 H 4.995025 2.149441 2.477508 1.098347 0.000000 16 H 3.721821 2.165409 3.114903 1.100625 1.851572 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 1.395271 -0.802196 -0.254911 2 1 0 1.872915 -1.402846 0.532509 3 1 0 1.176206 -1.340594 -1.187557 4 6 0 1.505828 0.567676 -0.251256 5 1 0 1.388561 1.135000 -1.185897 6 1 0 2.087451 1.075287 0.532720 7 6 0 -1.181562 0.805443 -0.285495 8 1 0 -1.709699 1.375910 -1.066297 9 6 0 -0.260021 1.436096 0.516352 10 1 0 0.010614 1.038032 1.506680 11 1 0 -0.046100 2.505061 0.379009 12 6 0 -1.306988 -0.594116 -0.288479 13 1 0 -1.926832 -1.057588 -1.072951 14 6 0 -0.518062 -1.382302 0.512944 15 1 0 -0.487777 -2.470382 0.366207 16 1 0 -0.172134 -1.041486 1.500645 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3730908 3.8736153 2.4613430 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3273629426 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 read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111686143693 A.U. after 14 cycles Convg = 0.4174D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004707121 -0.001867383 -0.001819271 2 1 0.000295461 -0.000101012 0.000267476 3 1 -0.000028908 -0.000154723 -0.000391443 4 6 0.006758451 -0.000115509 -0.002598597 5 1 -0.000068802 0.000158278 -0.000382204 6 1 0.000246833 0.000025783 0.000311862 7 6 -0.002181468 -0.002787270 -0.001639246 8 1 -0.000203733 -0.000118184 0.000022347 9 6 -0.003760627 0.004164163 0.004097557 10 1 -0.000137273 -0.000037124 0.000051116 11 1 -0.000347336 0.000514689 0.000110966 12 6 -0.001448196 0.003349754 -0.001698247 13 1 -0.000169592 0.000158888 0.000033239 14 6 -0.002981007 -0.002847282 0.003463191 15 1 -0.000501523 -0.000380357 0.000144486 16 1 -0.000179402 0.000037291 0.000026767 ------------------------------------------------------------------- Cartesian Forces: Max 0.006758451 RMS 0.001998635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002759728 RMS 0.000501726 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02443 0.00085 0.00471 0.00483 0.00584 Eigenvalues --- 0.00725 0.00849 0.01017 0.01153 0.01178 Eigenvalues --- 0.01279 0.01372 0.01586 0.01659 0.01997 Eigenvalues --- 0.02190 0.02272 0.02626 0.02837 0.03709 Eigenvalues --- 0.04191 0.04750 0.05406 0.05627 0.06917 Eigenvalues --- 0.06979 0.08216 0.08936 0.24234 0.24683 Eigenvalues --- 0.27573 0.28044 0.28420 0.28696 0.30032 Eigenvalues --- 0.30308 0.34912 0.35801 0.39993 0.49055 Eigenvalues --- 0.50608 0.70395 Eigenvectors required to have negative eigenvalues: R14 R5 R16 R6 D59 1 0.33956 0.32505 0.22756 0.22518 0.18574 D79 D8 D1 R19 R13 1 -0.18017 -0.17148 0.17107 0.15721 0.15520 RFO step: Lambda0=4.864429679D-04 Lambda=-3.03909868D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00760096 RMS(Int)= 0.00015345 Iteration 2 RMS(Cart)= 0.00009287 RMS(Int)= 0.00010973 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07780 0.00021 0.00000 0.00111 0.00119 2.07899 R2 2.07671 -0.00008 0.00000 0.00091 0.00096 2.07768 R3 2.59711 0.00276 0.00000 0.01765 0.01759 2.61470 R4 5.12204 0.00121 0.00000 -0.00319 -0.00315 5.11888 R5 4.04727 0.00122 0.00000 -0.04853 -0.04861 3.99866 R6 4.89672 0.00097 0.00000 -0.03589 -0.03594 4.86078 R7 4.47031 0.00088 0.00000 0.00558 0.00555 4.47586 R8 4.51861 0.00069 0.00000 -0.00119 -0.00124 4.51737 R9 5.18620 0.00067 0.00000 0.04190 0.04192 5.22812 R10 4.53691 0.00077 0.00000 0.00204 0.00201 4.53893 R11 2.07798 -0.00013 0.00000 0.00041 0.00044 2.07842 R12 2.07919 0.00011 0.00000 0.00056 0.00061 2.07980 R13 5.09868 0.00133 0.00000 0.00871 0.00872 5.10740 R14 3.99157 0.00168 0.00000 -0.01848 -0.01852 3.97305 R15 4.45079 0.00106 0.00000 0.01537 0.01536 4.46615 R16 4.83976 0.00121 0.00000 0.00012 0.00008 4.83983 R17 5.18380 0.00064 0.00000 0.04038 0.04041 5.22421 R18 4.51409 0.00103 0.00000 0.01407 0.01405 4.52813 R19 4.48828 0.00094 0.00000 0.01451 0.01446 4.50274 R20 2.08214 0.00001 0.00000 -0.00012 -0.00012 2.08202 R21 2.59789 0.00200 0.00000 0.01550 0.01553 2.61342 R22 2.65539 -0.00093 0.00000 -0.01707 -0.01700 2.63839 R23 2.08080 -0.00017 0.00000 -0.00014 -0.00006 2.08074 R24 2.07639 -0.00027 0.00000 0.00066 0.00070 2.07709 R25 2.08248 0.00001 0.00000 -0.00027 -0.00027 2.08222 R26 2.59514 0.00218 0.00000 0.01647 0.01650 2.61164 R27 2.07558 -0.00018 0.00000 0.00089 0.00095 2.07652 R28 2.07988 -0.00018 0.00000 0.00027 0.00044 2.08032 A1 2.01167 0.00006 0.00000 -0.00021 -0.00084 2.01083 A2 2.10326 0.00024 0.00000 -0.00930 -0.00953 2.09373 A3 2.07590 0.00013 0.00000 0.02486 0.02490 2.10080 A4 1.36161 -0.00016 0.00000 0.02079 0.02092 1.38253 A5 1.26726 -0.00011 0.00000 0.02117 0.02124 1.28850 A6 2.10206 -0.00015 0.00000 -0.00759 -0.00789 2.09417 A7 1.31105 -0.00007 0.00000 0.01921 0.01934 1.33039 A8 2.03552 -0.00027 0.00000 0.02408 0.02410 2.05962 A9 1.57451 -0.00038 0.00000 -0.00291 -0.00288 1.57163 A10 1.91866 0.00000 0.00000 -0.00047 -0.00051 1.91815 A11 2.34551 -0.00013 0.00000 0.00250 0.00249 2.34800 A12 1.72354 0.00009 0.00000 -0.00146 -0.00137 1.72218 A13 0.83375 0.00026 0.00000 0.00471 0.00465 0.83840 A14 0.87157 0.00015 0.00000 0.00135 0.00125 0.87282 A15 0.76047 -0.00018 0.00000 0.00390 0.00379 0.76427 A16 2.09834 -0.00011 0.00000 -0.00615 -0.00630 2.09204 A17 2.09934 0.00028 0.00000 -0.00759 -0.00766 2.09168 A18 1.57848 -0.00035 0.00000 -0.00387 -0.00388 1.57459 A19 1.92145 0.00000 0.00000 -0.00124 -0.00125 1.92020 A20 1.72134 0.00008 0.00000 -0.00022 -0.00019 1.72114 A21 2.35452 -0.00018 0.00000 -0.00220 -0.00224 2.35228 A22 2.00863 0.00005 0.00000 0.00120 0.00087 2.00950 A23 2.05293 -0.00036 0.00000 0.01475 0.01477 2.06770 A24 1.32252 -0.00011 0.00000 0.01401 0.01411 1.33663 A25 2.08853 0.00003 0.00000 0.01801 0.01802 2.10654 A26 1.27827 -0.00015 0.00000 0.01545 0.01552 1.29379 A27 1.36533 -0.00021 0.00000 0.01816 0.01823 1.38356 A28 0.87572 0.00010 0.00000 -0.00079 -0.00084 0.87488 A29 0.84049 0.00020 0.00000 0.00070 0.00067 0.84116 A30 0.76780 -0.00023 0.00000 -0.00071 -0.00076 0.76704 A31 2.13181 -0.00008 0.00000 0.01256 0.01248 2.14429 A32 1.57196 0.00030 0.00000 -0.00059 -0.00059 1.57137 A33 1.72571 0.00002 0.00000 0.01509 0.01511 1.74081 A34 1.77480 0.00022 0.00000 -0.00437 -0.00442 1.77038 A35 2.09109 -0.00020 0.00000 -0.00309 -0.00299 2.08810 A36 2.06166 -0.00032 0.00000 0.00628 0.00621 2.06787 A37 2.11529 0.00057 0.00000 -0.00218 -0.00222 2.11306 A38 0.80049 -0.00018 0.00000 -0.00217 -0.00222 0.79827 A39 2.01055 -0.00031 0.00000 0.01533 0.01535 2.02590 A40 1.46981 0.00001 0.00000 0.00813 0.00821 1.47802 A41 2.21039 -0.00078 0.00000 0.00560 0.00553 2.21592 A42 1.26186 -0.00007 0.00000 0.01582 0.01590 1.27776 A43 1.52701 -0.00003 0.00000 0.01235 0.01241 1.53942 A44 2.12175 -0.00018 0.00000 -0.00710 -0.00732 2.11443 A45 2.09890 0.00032 0.00000 -0.00631 -0.00645 2.09245 A46 2.00014 0.00022 0.00000 0.00074 0.00045 2.00059 A47 1.55824 0.00042 0.00000 0.00738 0.00735 1.56560 A48 2.13802 -0.00010 0.00000 0.00871 0.00855 2.14658 A49 1.76282 0.00034 0.00000 0.00328 0.00316 1.76597 A50 1.73283 -0.00001 0.00000 0.01072 0.01075 1.74358 A51 2.06078 -0.00033 0.00000 0.00661 0.00649 2.06727 A52 2.11663 0.00057 0.00000 -0.00301 -0.00305 2.11358 A53 2.09113 -0.00018 0.00000 -0.00295 -0.00279 2.08834 A54 0.79581 -0.00009 0.00000 0.00027 0.00014 0.79595 A55 2.19462 -0.00063 0.00000 0.01450 0.01442 2.20904 A56 1.53580 0.00003 0.00000 0.00549 0.00558 1.54138 A57 1.24616 0.00000 0.00000 0.02406 0.02415 1.27031 A58 1.47377 0.00004 0.00000 0.00241 0.00252 1.47628 A59 1.99154 -0.00015 0.00000 0.02573 0.02573 2.01727 A60 2.10186 0.00026 0.00000 -0.00725 -0.00749 2.09437 A61 2.12532 -0.00022 0.00000 -0.00844 -0.00888 2.11645 A62 2.00202 0.00021 0.00000 0.00026 -0.00019 2.00183 D1 2.72683 0.00054 0.00000 -0.04106 -0.04097 2.68586 D2 0.01643 -0.00007 0.00000 -0.00793 -0.00791 0.00853 D3 -2.17017 0.00003 0.00000 -0.02413 -0.02405 -2.19422 D4 -1.76119 0.00020 0.00000 -0.02420 -0.02414 -1.78533 D5 -1.30253 0.00005 0.00000 -0.02565 -0.02563 -1.32816 D6 -1.80544 0.00010 0.00000 -0.02709 -0.02706 -1.83250 D7 -0.01391 0.00007 0.00000 0.00851 0.00849 -0.00543 D8 -2.72431 -0.00053 0.00000 0.04164 0.04155 -2.68276 D9 1.37227 -0.00044 0.00000 0.02544 0.02541 1.39768 D10 1.78126 -0.00026 0.00000 0.02537 0.02532 1.80657 D11 2.23991 -0.00041 0.00000 0.02391 0.02383 2.26374 D12 1.73700 -0.00036 0.00000 0.02248 0.02240 1.75940 D13 -1.38652 0.00053 0.00000 -0.01635 -0.01636 -1.40288 D14 2.18627 -0.00008 0.00000 0.01677 0.01671 2.20297 D15 -0.00034 0.00002 0.00000 0.00058 0.00057 0.00023 D16 0.40865 0.00019 0.00000 0.00051 0.00047 0.40912 D17 0.86731 0.00004 0.00000 -0.00095 -0.00102 0.86629 D18 0.36440 0.00009 0.00000 -0.00239 -0.00245 0.36195 D19 -1.79121 0.00033 0.00000 -0.01790 -0.01788 -1.80910 D20 1.78157 -0.00027 0.00000 0.01523 0.01518 1.79676 D21 -0.40503 -0.00018 0.00000 -0.00097 -0.00096 -0.40599 D22 0.00396 -0.00001 0.00000 -0.00103 -0.00105 0.00290 D23 0.46261 -0.00016 0.00000 -0.00249 -0.00254 0.46007 D24 -0.04029 -0.00010 0.00000 -0.00393 -0.00397 -0.04427 D25 -1.74371 0.00045 0.00000 -0.01565 -0.01559 -1.75930 D26 1.82907 -0.00016 0.00000 0.01748 0.01748 1.84655 D27 -0.35753 -0.00006 0.00000 0.00128 0.00134 -0.35619 D28 0.05145 0.00011 0.00000 0.00121 0.00124 0.05270 D29 0.51011 -0.00004 0.00000 -0.00024 -0.00025 0.50986 D30 0.00720 0.00001 0.00000 -0.00168 -0.00168 0.00553 D31 -2.24889 0.00046 0.00000 -0.01733 -0.01724 -2.26613 D32 1.32390 -0.00015 0.00000 0.01580 0.01583 1.33973 D33 -0.86271 -0.00005 0.00000 -0.00040 -0.00031 -0.86302 D34 -0.45372 0.00012 0.00000 -0.00047 -0.00041 -0.45413 D35 0.00493 -0.00003 0.00000 -0.00192 -0.00190 0.00304 D36 -0.49797 0.00002 0.00000 -0.00336 -0.00332 -0.50130 D37 2.19282 0.00006 0.00000 -0.00440 -0.00457 2.18825 D38 -1.93715 -0.00008 0.00000 0.01298 0.01286 -1.92429 D39 0.00065 -0.00003 0.00000 -0.00110 -0.00109 -0.00045 D40 2.15386 -0.00017 0.00000 0.01627 0.01634 2.17020 D41 2.79803 -0.00007 0.00000 0.00198 0.00202 2.80005 D42 -1.33194 -0.00020 0.00000 0.01936 0.01945 -1.31249 D43 1.76840 0.00038 0.00000 -0.00075 -0.00063 1.76776 D44 -2.36158 0.00025 0.00000 0.01662 0.01680 -2.34478 D45 -1.02670 -0.00030 0.00000 0.01415 0.01434 -1.01236 D46 -2.16147 0.00017 0.00000 -0.01386 -0.01391 -2.17538 D47 0.00065 -0.00003 0.00000 -0.00111 -0.00109 -0.00045 D48 1.92638 0.00006 0.00000 -0.00938 -0.00931 1.91707 D49 -2.19469 -0.00014 0.00000 0.00337 0.00350 -2.19119 D50 2.36090 -0.00022 0.00000 -0.01698 -0.01708 2.34382 D51 -1.76017 -0.00042 0.00000 -0.00422 -0.00427 -1.76444 D52 1.32612 0.00025 0.00000 -0.01610 -0.01617 1.30995 D53 -2.79495 0.00004 0.00000 -0.00334 -0.00336 -2.79830 D54 1.01051 0.00039 0.00000 -0.00665 -0.00671 1.00380 D55 -1.95443 -0.00016 0.00000 -0.01913 -0.01911 -1.97354 D56 2.74564 0.00055 0.00000 -0.03933 -0.03921 2.70643 D57 -0.00374 -0.00059 0.00000 -0.00130 -0.00136 -0.00510 D58 0.99753 0.00015 0.00000 -0.01218 -0.01218 0.98536 D59 -0.58559 0.00087 0.00000 -0.03238 -0.03227 -0.61786 D60 2.94822 -0.00028 0.00000 0.00565 0.00558 2.95380 D61 -0.00033 0.00001 0.00000 0.00056 0.00056 0.00023 D62 -0.35252 0.00006 0.00000 -0.00009 -0.00005 -0.35257 D63 -2.21750 -0.00001 0.00000 -0.01729 -0.01729 -2.23479 D64 0.74066 0.00028 0.00000 -0.01351 -0.01346 0.72721 D65 0.35463 -0.00004 0.00000 0.00016 0.00013 0.35476 D66 0.00244 0.00000 0.00000 -0.00050 -0.00048 0.00196 D67 -1.86254 -0.00007 0.00000 -0.01769 -0.01772 -1.88026 D68 1.09562 0.00022 0.00000 -0.01392 -0.01388 1.08174 D69 2.21885 0.00000 0.00000 0.01785 0.01783 2.23668 D70 1.86666 0.00004 0.00000 0.01719 0.01723 1.88389 D71 0.00168 -0.00003 0.00000 0.00000 -0.00001 0.00167 D72 2.95984 0.00026 0.00000 0.00377 0.00382 2.96366 D73 -0.73621 -0.00032 0.00000 0.01198 0.01193 -0.72428 D74 -1.08840 -0.00028 0.00000 0.01133 0.01132 -1.07707 D75 -2.95338 -0.00035 0.00000 -0.00587 -0.00591 -2.95929 D76 0.00478 -0.00006 0.00000 -0.00209 -0.00208 0.00270 D77 -0.98425 -0.00018 0.00000 0.00517 0.00513 -0.97912 D78 -2.93698 0.00010 0.00000 -0.00931 -0.00920 -2.94619 D79 0.57004 -0.00073 0.00000 0.04104 0.04089 0.61093 D80 1.97077 0.00010 0.00000 0.01000 0.00997 1.98073 D81 0.01804 0.00038 0.00000 -0.00448 -0.00437 0.01367 D82 -2.75812 -0.00044 0.00000 0.04587 0.04572 -2.71240 Item Value Threshold Converged? Maximum Force 0.002760 0.000450 NO RMS Force 0.000502 0.000300 NO Maximum Displacement 0.033098 0.001800 NO RMS Displacement 0.007612 0.001200 NO Predicted change in Energy= 9.321711D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.350229 -0.869315 -0.243046 2 1 0 1.816709 -1.485547 0.539895 3 1 0 1.137497 -1.392635 -1.186281 4 6 0 1.525030 0.503227 -0.237890 5 1 0 1.455761 1.067694 -1.179299 6 1 0 2.137590 0.974401 0.545724 7 6 0 -1.154140 0.854982 -0.292837 8 1 0 -1.662544 1.455229 -1.064267 9 6 0 -0.197915 1.445399 0.513154 10 1 0 0.031629 1.043701 1.512317 11 1 0 0.053216 2.506841 0.377482 12 6 0 -1.336554 -0.529210 -0.298787 13 1 0 -1.981135 -0.970311 -1.075991 14 6 0 -0.569852 -1.353721 0.502668 15 1 0 -0.595297 -2.442244 0.354550 16 1 0 -0.241390 -1.033245 1.503313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100156 0.000000 3 H 1.099460 1.857322 0.000000 4 C 1.383638 2.155284 2.154975 0.000000 5 H 2.153999 3.099186 2.480838 1.099851 0.000000 6 H 2.154388 2.480795 3.098853 1.100585 1.857229 7 C 3.040978 3.872657 3.331910 2.702721 2.764534 8 H 3.892905 4.829772 3.995678 3.427803 3.144398 9 C 2.885566 3.556666 3.567330 2.102450 2.396185 10 H 2.911981 3.244875 3.800146 2.363384 3.045246 11 H 3.669567 4.367545 4.339001 2.561130 2.542016 12 C 2.708797 3.400153 2.766600 3.042745 3.335031 13 H 3.435401 4.159348 3.149029 3.894473 3.997048 14 C 2.115998 2.390489 2.401896 2.895723 3.577062 15 H 2.572216 2.601421 2.545273 3.677304 4.345019 16 H 2.368521 2.317008 3.043749 2.917666 3.806662 6 7 8 9 10 6 H 0.000000 7 C 3.398961 0.000000 8 H 4.155032 1.101760 0.000000 9 C 2.382748 1.382960 2.152555 0.000000 10 H 2.318227 2.168005 3.111007 1.101081 0.000000 11 H 2.592546 2.153061 2.475552 1.099150 1.851782 12 C 3.878624 1.396173 2.151797 2.419676 2.761534 13 H 4.834849 2.151499 2.446402 3.397191 3.847961 14 C 3.571030 2.419213 3.396978 2.823743 2.669982 15 H 4.379347 3.406334 4.282797 3.911117 3.726294 16 H 3.256865 2.761280 3.847680 2.669453 2.094833 11 12 13 14 15 11 H 0.000000 12 C 3.406817 0.000000 13 H 4.282727 1.101862 0.000000 14 C 3.912521 1.382020 2.151949 0.000000 15 H 4.991445 2.153139 2.476607 1.098848 0.000000 16 H 3.726458 2.168178 3.111829 1.100855 1.852075 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 1.429306 -0.735392 -0.252795 2 1 0 1.959991 -1.301216 0.527306 3 1 0 1.260311 -1.279610 -1.193050 4 6 0 1.470216 0.647640 -0.252006 5 1 0 1.338528 1.199994 -1.193937 6 1 0 2.040840 1.178260 0.525245 7 6 0 -1.230809 0.737817 -0.284240 8 1 0 -1.801570 1.283699 -1.052432 9 6 0 -0.329526 1.420503 0.512133 10 1 0 -0.053617 1.045857 1.510078 11 1 0 -0.183677 2.500893 0.372076 12 6 0 -1.278172 -0.657552 -0.285733 13 1 0 -1.883525 -1.161326 -1.056355 14 6 0 -0.428335 -1.401510 0.510686 15 1 0 -0.349357 -2.487797 0.365046 16 1 0 -0.124001 -1.047792 1.507755 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3860110 3.8734995 2.4622478 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2880898021 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 read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111606907788 A.U. after 14 cycles Convg = 0.4088D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002939060 -0.003211231 0.001065935 2 1 0.000315048 -0.000005683 -0.000012088 3 1 0.000176553 -0.000026010 -0.000255010 4 6 -0.001329061 0.003647009 0.000785047 5 1 0.000175011 -0.000020236 -0.000208809 6 1 0.000243482 -0.000077011 -0.000033377 7 6 -0.001480982 -0.001825714 -0.001277879 8 1 -0.000153330 0.000048190 0.000122518 9 6 0.003227016 0.000010302 0.000423048 10 1 -0.000323388 0.000081857 0.000179236 11 1 -0.000065080 0.000054285 -0.000003616 12 6 -0.001089390 0.002353062 -0.001441563 13 1 -0.000172735 -0.000022414 0.000144444 14 6 0.003996064 -0.000898184 0.000293674 15 1 -0.000205139 -0.000096047 0.000062519 16 1 -0.000375008 -0.000012174 0.000155921 ------------------------------------------------------------------- Cartesian Forces: Max 0.003996064 RMS 0.001290877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002621057 RMS 0.000340795 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03791 0.00086 0.00473 0.00509 0.00631 Eigenvalues --- 0.00742 0.00851 0.01017 0.01165 0.01200 Eigenvalues --- 0.01279 0.01369 0.01588 0.01871 0.02003 Eigenvalues --- 0.02199 0.02267 0.02625 0.02841 0.03706 Eigenvalues --- 0.04188 0.04748 0.05392 0.05624 0.06911 Eigenvalues --- 0.06970 0.08203 0.08929 0.24214 0.24658 Eigenvalues --- 0.27547 0.28040 0.28413 0.28663 0.30014 Eigenvalues --- 0.30278 0.34890 0.35800 0.39546 0.49039 Eigenvalues --- 0.50586 0.70101 Eigenvectors required to have negative eigenvalues: R5 R14 R6 R16 D79 1 0.33700 0.32147 0.21740 0.19769 -0.18645 D59 D8 D1 D82 D56 1 0.18261 -0.17128 0.17076 -0.16222 0.15918 RFO step: Lambda0=1.572270578D-04 Lambda=-4.39427835D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00239523 RMS(Int)= 0.00001478 Iteration 2 RMS(Cart)= 0.00001034 RMS(Int)= 0.00000950 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07899 0.00039 0.00000 -0.00003 -0.00003 2.07896 R2 2.07768 0.00018 0.00000 0.00011 0.00012 2.07779 R3 2.61470 0.00262 0.00000 -0.00179 -0.00180 2.61290 R4 5.11888 0.00004 0.00000 0.00747 0.00748 5.12636 R5 3.99866 -0.00089 0.00000 0.01488 0.01488 4.01354 R6 4.86078 -0.00024 0.00000 0.01840 0.01840 4.87918 R7 4.47586 -0.00013 0.00000 0.00189 0.00189 4.47774 R8 4.51737 -0.00051 0.00000 0.00516 0.00516 4.52253 R9 5.22812 0.00021 0.00000 -0.00486 -0.00486 5.22326 R10 4.53893 -0.00035 0.00000 0.00185 0.00185 4.54077 R11 2.07842 0.00013 0.00000 -0.00022 -0.00022 2.07820 R12 2.07980 0.00030 0.00000 -0.00044 -0.00044 2.07937 R13 5.10740 0.00006 0.00000 0.01166 0.01166 5.11906 R14 3.97305 -0.00071 0.00000 0.02537 0.02537 3.99842 R15 4.46615 -0.00005 0.00000 0.00689 0.00689 4.47303 R16 4.83983 -0.00023 0.00000 0.02430 0.02430 4.86413 R17 5.22421 0.00018 0.00000 -0.00407 -0.00407 5.22014 R18 4.52813 -0.00025 0.00000 0.00729 0.00729 4.53543 R19 4.50274 -0.00039 0.00000 0.01073 0.01074 4.51348 R20 2.08202 0.00001 0.00000 0.00013 0.00013 2.08215 R21 2.61342 0.00163 0.00000 -0.00197 -0.00197 2.61145 R22 2.63839 -0.00068 0.00000 0.00272 0.00273 2.64111 R23 2.08074 -0.00002 0.00000 -0.00052 -0.00050 2.08024 R24 2.07709 0.00014 0.00000 -0.00032 -0.00033 2.07677 R25 2.08222 0.00001 0.00000 0.00005 0.00005 2.08227 R26 2.61164 0.00187 0.00000 -0.00115 -0.00115 2.61048 R27 2.07652 0.00019 0.00000 -0.00003 -0.00003 2.07650 R28 2.08032 -0.00005 0.00000 -0.00032 -0.00031 2.08000 A1 2.01083 0.00009 0.00000 0.00181 0.00178 2.01261 A2 2.09373 -0.00004 0.00000 0.00129 0.00128 2.09501 A3 2.10080 0.00047 0.00000 -0.00526 -0.00526 2.09555 A4 1.38253 0.00010 0.00000 -0.00332 -0.00332 1.37921 A5 1.28850 0.00007 0.00000 -0.00372 -0.00372 1.28479 A6 2.09417 -0.00015 0.00000 0.00124 0.00123 2.09540 A7 1.33039 0.00013 0.00000 -0.00402 -0.00402 1.32637 A8 2.05962 0.00022 0.00000 -0.00634 -0.00634 2.05328 A9 1.57163 -0.00034 0.00000 0.00111 0.00111 1.57274 A10 1.91815 0.00000 0.00000 0.00053 0.00053 1.91868 A11 2.34800 0.00003 0.00000 -0.00145 -0.00144 2.34656 A12 1.72218 -0.00004 0.00000 0.00036 0.00037 1.72255 A13 0.83840 0.00040 0.00000 -0.00229 -0.00229 0.83611 A14 0.87282 0.00032 0.00000 -0.00121 -0.00122 0.87161 A15 0.76427 0.00010 0.00000 -0.00192 -0.00192 0.76234 A16 2.09204 -0.00011 0.00000 0.00220 0.00216 2.09420 A17 2.09168 -0.00004 0.00000 0.00234 0.00230 2.09398 A18 1.57459 -0.00031 0.00000 -0.00023 -0.00023 1.57436 A19 1.92020 -0.00003 0.00000 -0.00097 -0.00098 1.91922 A20 1.72114 -0.00006 0.00000 -0.00034 -0.00033 1.72082 A21 2.35228 0.00000 0.00000 -0.00345 -0.00344 2.34884 A22 2.00950 0.00007 0.00000 0.00239 0.00232 2.01182 A23 2.06770 0.00019 0.00000 -0.00906 -0.00906 2.05864 A24 1.33663 0.00011 0.00000 -0.00592 -0.00591 1.33071 A25 2.10654 0.00042 0.00000 -0.00768 -0.00767 2.09888 A26 1.29379 0.00006 0.00000 -0.00551 -0.00551 1.28828 A27 1.38356 0.00009 0.00000 -0.00450 -0.00450 1.37907 A28 0.87488 0.00029 0.00000 -0.00207 -0.00207 0.87280 A29 0.84116 0.00035 0.00000 -0.00313 -0.00312 0.83804 A30 0.76704 0.00008 0.00000 -0.00279 -0.00279 0.76424 A31 2.14429 0.00001 0.00000 -0.00025 -0.00026 2.14403 A32 1.57137 0.00030 0.00000 -0.00136 -0.00136 1.57000 A33 1.74081 -0.00001 0.00000 -0.00023 -0.00022 1.74059 A34 1.77038 0.00026 0.00000 -0.00044 -0.00045 1.76993 A35 2.08810 -0.00001 0.00000 0.00011 0.00011 2.08821 A36 2.06787 -0.00017 0.00000 -0.00176 -0.00176 2.06611 A37 2.11306 0.00018 0.00000 0.00215 0.00214 2.11521 A38 0.79827 0.00017 0.00000 -0.00117 -0.00119 0.79708 A39 2.02590 0.00038 0.00000 -0.00885 -0.00885 2.01705 A40 1.47802 0.00011 0.00000 0.00178 0.00179 1.47981 A41 2.21592 -0.00007 0.00000 -0.00584 -0.00585 2.21008 A42 1.27776 0.00024 0.00000 -0.00716 -0.00716 1.27060 A43 1.53942 0.00018 0.00000 0.00173 0.00173 1.54115 A44 2.11443 -0.00019 0.00000 0.00156 0.00152 2.11595 A45 2.09245 -0.00005 0.00000 0.00158 0.00156 2.09402 A46 2.00059 0.00012 0.00000 0.00175 0.00173 2.00231 A47 1.56560 0.00034 0.00000 0.00049 0.00049 1.56608 A48 2.14658 0.00000 0.00000 -0.00031 -0.00032 2.14626 A49 1.76597 0.00031 0.00000 0.00110 0.00109 1.76707 A50 1.74358 -0.00002 0.00000 -0.00044 -0.00043 1.74315 A51 2.06727 -0.00017 0.00000 -0.00153 -0.00153 2.06574 A52 2.11358 0.00019 0.00000 0.00195 0.00194 2.11552 A53 2.08834 -0.00001 0.00000 0.00002 0.00002 2.08836 A54 0.79595 0.00022 0.00000 -0.00015 -0.00016 0.79579 A55 2.20904 -0.00004 0.00000 -0.00291 -0.00291 2.20613 A56 1.54138 0.00025 0.00000 0.00281 0.00281 1.54419 A57 1.27031 0.00028 0.00000 -0.00510 -0.00510 1.26521 A58 1.47628 0.00017 0.00000 0.00352 0.00352 1.47980 A59 2.01727 0.00047 0.00000 -0.00587 -0.00588 2.01139 A60 2.09437 -0.00007 0.00000 0.00049 0.00049 2.09486 A61 2.11645 -0.00024 0.00000 0.00066 0.00064 2.11709 A62 2.00183 0.00014 0.00000 0.00099 0.00099 2.00282 D1 2.68586 -0.00019 0.00000 0.01407 0.01407 2.69993 D2 0.00853 -0.00004 0.00000 -0.00336 -0.00336 0.00516 D3 -2.19422 -0.00031 0.00000 0.00524 0.00525 -2.18897 D4 -1.78533 -0.00006 0.00000 0.00404 0.00405 -1.78128 D5 -1.32816 -0.00008 0.00000 0.00313 0.00313 -1.32503 D6 -1.83250 -0.00014 0.00000 0.00432 0.00432 -1.82818 D7 -0.00543 0.00002 0.00000 0.00268 0.00269 -0.00274 D8 -2.68276 0.00018 0.00000 -0.01474 -0.01475 -2.69751 D9 1.39768 -0.00010 0.00000 -0.00614 -0.00614 1.39154 D10 1.80657 0.00016 0.00000 -0.00734 -0.00734 1.79924 D11 2.26374 0.00014 0.00000 -0.00825 -0.00825 2.25548 D12 1.75940 0.00007 0.00000 -0.00706 -0.00707 1.75234 D13 -1.40288 0.00013 0.00000 0.00893 0.00894 -1.39394 D14 2.20297 0.00029 0.00000 -0.00849 -0.00850 2.19448 D15 0.00023 0.00001 0.00000 0.00011 0.00011 0.00034 D16 0.40912 0.00026 0.00000 -0.00109 -0.00108 0.40804 D17 0.86629 0.00025 0.00000 -0.00200 -0.00200 0.86428 D18 0.36195 0.00018 0.00000 -0.00081 -0.00081 0.36114 D19 -1.80910 -0.00015 0.00000 0.00957 0.00957 -1.79952 D20 1.79676 0.00001 0.00000 -0.00785 -0.00786 1.78890 D21 -0.40599 -0.00027 0.00000 0.00075 0.00075 -0.40524 D22 0.00290 -0.00001 0.00000 -0.00045 -0.00045 0.00245 D23 0.46007 -0.00003 0.00000 -0.00136 -0.00136 0.45870 D24 -0.04427 -0.00010 0.00000 -0.00017 -0.00018 -0.04444 D25 -1.75930 -0.00004 0.00000 0.00885 0.00886 -1.75044 D26 1.84655 0.00012 0.00000 -0.00857 -0.00857 1.83798 D27 -0.35619 -0.00016 0.00000 0.00003 0.00004 -0.35616 D28 0.05270 0.00009 0.00000 -0.00117 -0.00116 0.05153 D29 0.50986 0.00008 0.00000 -0.00208 -0.00208 0.50778 D30 0.00553 0.00001 0.00000 -0.00089 -0.00089 0.00464 D31 -2.26613 -0.00014 0.00000 0.01000 0.01000 -2.25612 D32 1.33973 0.00002 0.00000 -0.00743 -0.00743 1.33230 D33 -0.86302 -0.00025 0.00000 0.00118 0.00118 -0.86184 D34 -0.45413 0.00000 0.00000 -0.00002 -0.00002 -0.45415 D35 0.00304 -0.00002 0.00000 -0.00093 -0.00093 0.00210 D36 -0.50130 -0.00009 0.00000 0.00025 0.00025 -0.50105 D37 2.18825 -0.00011 0.00000 -0.00003 -0.00004 2.18821 D38 -1.92429 -0.00005 0.00000 -0.00173 -0.00174 -1.92603 D39 -0.00045 -0.00002 0.00000 -0.00022 -0.00022 -0.00067 D40 2.17020 0.00004 0.00000 -0.00192 -0.00192 2.16828 D41 2.80005 -0.00005 0.00000 -0.00154 -0.00153 2.79852 D42 -1.31249 0.00001 0.00000 -0.00324 -0.00323 -1.31572 D43 1.76776 0.00016 0.00000 -0.00049 -0.00048 1.76729 D44 -2.34478 0.00022 0.00000 -0.00219 -0.00218 -2.34696 D45 -1.01236 0.00013 0.00000 -0.00297 -0.00296 -1.01532 D46 -2.17538 -0.00005 0.00000 0.00320 0.00320 -2.17218 D47 -0.00045 -0.00002 0.00000 -0.00022 -0.00022 -0.00067 D48 1.91707 0.00005 0.00000 0.00376 0.00377 1.92084 D49 -2.19119 0.00007 0.00000 0.00034 0.00035 -2.19084 D50 2.34382 -0.00019 0.00000 0.00311 0.00310 2.34692 D51 -1.76444 -0.00016 0.00000 -0.00031 -0.00032 -1.76476 D52 1.30995 0.00000 0.00000 0.00455 0.00454 1.31449 D53 -2.79830 0.00003 0.00000 0.00113 0.00112 -2.79718 D54 1.00380 -0.00011 0.00000 0.00540 0.00538 1.00918 D55 -1.97354 -0.00002 0.00000 -0.00157 -0.00157 -1.97511 D56 2.70643 -0.00017 0.00000 0.01093 0.01093 2.71736 D57 -0.00510 0.00014 0.00000 -0.00269 -0.00269 -0.00779 D58 0.98536 0.00000 0.00000 0.00144 0.00145 0.98680 D59 -0.61786 -0.00015 0.00000 0.01394 0.01394 -0.60392 D60 2.95380 0.00016 0.00000 0.00032 0.00032 2.95412 D61 0.00023 0.00001 0.00000 0.00011 0.00011 0.00034 D62 -0.35257 -0.00005 0.00000 0.00039 0.00039 -0.35218 D63 -2.23479 -0.00016 0.00000 0.00080 0.00080 -2.23398 D64 0.72721 -0.00013 0.00000 0.00355 0.00356 0.73076 D65 0.35476 0.00006 0.00000 -0.00064 -0.00065 0.35411 D66 0.00196 0.00000 0.00000 -0.00037 -0.00037 0.00159 D67 -1.88026 -0.00011 0.00000 0.00004 0.00004 -1.88022 D68 1.08174 -0.00008 0.00000 0.00280 0.00280 1.08453 D69 2.23668 0.00015 0.00000 -0.00188 -0.00188 2.23480 D70 1.88389 0.00009 0.00000 -0.00161 -0.00161 1.88228 D71 0.00167 -0.00002 0.00000 -0.00120 -0.00120 0.00047 D72 2.96366 0.00001 0.00000 0.00156 0.00156 2.96522 D73 -0.72428 0.00012 0.00000 -0.00504 -0.00505 -0.72932 D74 -1.07707 0.00006 0.00000 -0.00477 -0.00477 -1.08184 D75 -2.95929 -0.00005 0.00000 -0.00435 -0.00436 -2.96365 D76 0.00270 -0.00002 0.00000 -0.00160 -0.00160 0.00110 D77 -0.97912 0.00002 0.00000 -0.00211 -0.00212 -0.98124 D78 -2.94619 -0.00025 0.00000 -0.00428 -0.00429 -2.95047 D79 0.61093 0.00020 0.00000 -0.01052 -0.01052 0.60041 D80 1.98073 0.00003 0.00000 0.00052 0.00052 1.98125 D81 0.01367 -0.00024 0.00000 -0.00165 -0.00165 0.01202 D82 -2.71240 0.00021 0.00000 -0.00789 -0.00788 -2.72028 Item Value Threshold Converged? Maximum Force 0.002621 0.000450 NO RMS Force 0.000341 0.000300 NO Maximum Displacement 0.012234 0.001800 NO RMS Displacement 0.002394 0.001200 NO Predicted change in Energy= 5.694331D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.355360 -0.870265 -0.244872 2 1 0 1.817128 -1.487599 0.539968 3 1 0 1.135576 -1.393861 -1.186408 4 6 0 1.531503 0.501147 -0.239897 5 1 0 1.454326 1.068668 -1.178717 6 1 0 2.137903 0.974712 0.546738 7 6 0 -1.153529 0.855941 -0.292954 8 1 0 -1.662081 1.454261 -1.065880 9 6 0 -0.202652 1.449483 0.515277 10 1 0 0.033857 1.043838 1.510921 11 1 0 0.047724 2.510984 0.380078 12 6 0 -1.335397 -0.529778 -0.298993 13 1 0 -1.979988 -0.969655 -1.076918 14 6 0 -0.572160 -1.355418 0.503552 15 1 0 -0.600884 -2.444100 0.357319 16 1 0 -0.237854 -1.033113 1.501490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100139 0.000000 3 H 1.099522 1.858406 0.000000 4 C 1.382687 2.155199 2.154924 0.000000 5 H 2.154372 3.101613 2.483084 1.099736 0.000000 6 H 2.154753 2.483127 3.101385 1.100354 1.858306 7 C 3.045754 3.874370 3.331647 2.708891 2.762379 8 H 3.896463 4.830961 3.994147 3.433607 3.142198 9 C 2.895937 3.564628 3.573680 2.115874 2.400044 10 H 2.914270 3.245147 3.798913 2.367028 3.041793 11 H 3.678765 4.375503 4.345700 2.573988 2.547283 12 C 2.712753 3.399954 2.764028 3.047198 3.333391 13 H 3.439000 4.159408 3.146217 3.898004 3.994951 14 C 2.123875 2.393218 2.402874 2.902577 3.579507 15 H 2.581953 2.606729 2.549783 3.684864 4.350039 16 H 2.369520 2.313878 3.039941 2.918391 3.803218 6 7 8 9 10 6 H 0.000000 7 C 3.398928 0.000000 8 H 4.155765 1.101829 0.000000 9 C 2.388429 1.381917 2.151746 0.000000 10 H 2.315478 2.167753 3.112001 1.100814 0.000000 11 H 2.599376 2.152939 2.476063 1.098977 1.852435 12 C 3.878474 1.397616 2.152034 2.421491 2.761686 13 H 4.834651 2.151845 2.444700 3.397975 3.847939 14 C 3.574327 2.421265 3.397844 2.829160 2.671793 15 H 4.384645 3.408598 4.283556 3.917082 3.728190 16 H 3.253788 2.761705 3.847966 2.671542 2.094670 11 12 13 14 15 11 H 0.000000 12 C 3.408870 0.000000 13 H 4.283608 1.101888 0.000000 14 C 3.917725 1.381409 2.151436 0.000000 15 H 4.997406 2.152878 2.476480 1.098834 0.000000 16 H 3.728236 2.167875 3.112433 1.100691 1.852512 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 1.442173 -0.720164 -0.252197 2 1 0 1.973423 -1.281344 0.530846 3 1 0 1.273521 -1.267676 -1.190672 4 6 0 1.469301 0.662257 -0.252201 5 1 0 1.324672 1.214881 -1.191939 6 1 0 2.026605 1.201213 0.528643 7 6 0 -1.238647 0.725055 -0.286290 8 1 0 -1.814269 1.262325 -1.057021 9 6 0 -0.351684 1.420533 0.513274 10 1 0 -0.065727 1.046228 1.508218 11 1 0 -0.218304 2.502379 0.373379 12 6 0 -1.269929 -0.672210 -0.287269 13 1 0 -1.868774 -1.181766 -1.059211 14 6 0 -0.416372 -1.407886 0.511800 15 1 0 -0.328461 -2.493810 0.368699 16 1 0 -0.111743 -1.047936 1.506363 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3750938 3.8590948 2.4543083 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2013766213 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 read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111656137337 A.U. after 12 cycles Convg = 0.5891D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079911 0.000094018 -0.000004682 2 1 0.000002557 0.000009421 -0.000030004 3 1 0.000031814 -0.000004257 -0.000014667 4 6 0.000440437 -0.000283203 -0.000177979 5 1 0.000026942 -0.000003745 0.000008858 6 1 -0.000026073 -0.000011659 -0.000023595 7 6 0.000101538 0.000216115 0.000101547 8 1 -0.000006957 0.000012150 0.000010077 9 6 -0.000566503 0.000144141 0.000097991 10 1 -0.000001776 -0.000007289 0.000009801 11 1 0.000041083 -0.000038484 -0.000026315 12 6 -0.000003868 -0.000128232 -0.000004623 13 1 -0.000004121 -0.000022106 0.000015583 14 6 -0.000128823 0.000004598 0.000053267 15 1 0.000036448 0.000012403 -0.000013088 16 1 -0.000022609 0.000006127 -0.000002172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000566503 RMS 0.000128077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000150997 RMS 0.000029528 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04206 0.00086 0.00470 0.00513 0.00650 Eigenvalues --- 0.00708 0.00830 0.01017 0.01184 0.01213 Eigenvalues --- 0.01280 0.01361 0.01573 0.01858 0.01998 Eigenvalues --- 0.02192 0.02263 0.02623 0.02841 0.03707 Eigenvalues --- 0.04187 0.04749 0.05393 0.05625 0.06913 Eigenvalues --- 0.06969 0.08206 0.08931 0.24223 0.24665 Eigenvalues --- 0.27558 0.28040 0.28416 0.28671 0.30019 Eigenvalues --- 0.30282 0.34884 0.35800 0.39448 0.49034 Eigenvalues --- 0.50589 0.70058 Eigenvectors required to have negative eigenvalues: R14 R5 R16 R6 D59 1 0.33843 0.32651 0.20130 0.20100 0.18373 D79 D8 D1 D56 D82 1 -0.17973 -0.16867 0.16778 0.15889 -0.15499 RFO step: Lambda0=1.375163493D-06 Lambda=-3.01616109D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00098453 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07896 -0.00003 0.00000 0.00005 0.00005 2.07901 R2 2.07779 -0.00001 0.00000 0.00013 0.00014 2.07793 R3 2.61290 -0.00010 0.00000 0.00054 0.00054 2.61344 R4 5.12636 0.00003 0.00000 -0.00207 -0.00207 5.12429 R5 4.01354 0.00004 0.00000 -0.00625 -0.00625 4.00730 R6 4.87918 -0.00001 0.00000 -0.00816 -0.00816 4.87103 R7 4.47774 0.00002 0.00000 -0.00015 -0.00015 4.47760 R8 4.52253 0.00002 0.00000 -0.00360 -0.00360 4.51893 R9 5.22326 0.00002 0.00000 0.00133 0.00133 5.22459 R10 4.54077 0.00003 0.00000 -0.00069 -0.00069 4.54009 R11 2.07820 -0.00003 0.00000 -0.00012 -0.00012 2.07808 R12 2.07937 -0.00007 0.00000 -0.00019 -0.00019 2.07917 R13 5.11906 0.00004 0.00000 0.00288 0.00288 5.12194 R14 3.99842 0.00015 0.00000 0.00364 0.00363 4.00206 R15 4.47303 0.00006 0.00000 0.00236 0.00236 4.47540 R16 4.86413 0.00004 0.00000 0.00254 0.00254 4.86668 R17 5.22014 0.00001 0.00000 0.00317 0.00317 5.22331 R18 4.53543 0.00008 0.00000 0.00220 0.00220 4.53763 R19 4.51348 0.00009 0.00000 0.00270 0.00270 4.51618 R20 2.08215 0.00000 0.00000 0.00000 0.00000 2.08215 R21 2.61145 -0.00015 0.00000 0.00017 0.00017 2.61162 R22 2.64111 0.00013 0.00000 -0.00028 -0.00028 2.64083 R23 2.08024 0.00001 0.00000 -0.00005 -0.00005 2.08018 R24 2.07677 -0.00004 0.00000 -0.00010 -0.00010 2.07666 R25 2.08227 0.00000 0.00000 -0.00007 -0.00007 2.08220 R26 2.61048 -0.00003 0.00000 0.00075 0.00075 2.61124 R27 2.07650 -0.00001 0.00000 0.00006 0.00006 2.07656 R28 2.08000 -0.00001 0.00000 0.00011 0.00011 2.08012 A1 2.01261 0.00000 0.00000 -0.00028 -0.00028 2.01232 A2 2.09501 0.00000 0.00000 -0.00058 -0.00058 2.09442 A3 2.09555 -0.00001 0.00000 0.00141 0.00141 2.09695 A4 1.37921 0.00000 0.00000 0.00011 0.00011 1.37933 A5 1.28479 0.00000 0.00000 0.00157 0.00157 1.28635 A6 2.09540 0.00000 0.00000 -0.00064 -0.00064 2.09475 A7 1.32637 0.00000 0.00000 0.00226 0.00226 1.32863 A8 2.05328 -0.00001 0.00000 0.00284 0.00284 2.05612 A9 1.57274 0.00001 0.00000 0.00044 0.00044 1.57317 A10 1.91868 0.00000 0.00000 -0.00003 -0.00003 1.91865 A11 2.34656 0.00001 0.00000 0.00095 0.00095 2.34751 A12 1.72255 0.00000 0.00000 -0.00084 -0.00084 1.72171 A13 0.83611 -0.00001 0.00000 0.00092 0.00092 0.83703 A14 0.87161 -0.00002 0.00000 0.00026 0.00026 0.87187 A15 0.76234 0.00000 0.00000 0.00092 0.00092 0.76326 A16 2.09420 0.00002 0.00000 0.00013 0.00013 2.09433 A17 2.09398 0.00000 0.00000 0.00006 0.00006 2.09405 A18 1.57436 0.00003 0.00000 -0.00060 -0.00060 1.57377 A19 1.91922 0.00000 0.00000 -0.00023 -0.00023 1.91899 A20 1.72082 0.00000 0.00000 0.00050 0.00050 1.72132 A21 2.34884 -0.00001 0.00000 -0.00052 -0.00052 2.34832 A22 2.01182 -0.00001 0.00000 0.00025 0.00025 2.01207 A23 2.05864 -0.00003 0.00000 -0.00095 -0.00095 2.05769 A24 1.33071 -0.00001 0.00000 -0.00084 -0.00084 1.32988 A25 2.09888 -0.00005 0.00000 -0.00060 -0.00060 2.09827 A26 1.28828 0.00000 0.00000 -0.00063 -0.00063 1.28766 A27 1.37907 -0.00001 0.00000 0.00048 0.00048 1.37955 A28 0.87280 -0.00003 0.00000 -0.00051 -0.00051 0.87230 A29 0.83804 -0.00004 0.00000 -0.00043 -0.00043 0.83761 A30 0.76424 -0.00001 0.00000 -0.00040 -0.00040 0.76385 A31 2.14403 0.00000 0.00000 0.00106 0.00106 2.14509 A32 1.57000 -0.00004 0.00000 -0.00128 -0.00128 1.56872 A33 1.74059 0.00001 0.00000 0.00130 0.00130 1.74190 A34 1.76993 -0.00004 0.00000 -0.00108 -0.00108 1.76885 A35 2.08821 0.00000 0.00000 0.00003 0.00003 2.08824 A36 2.06611 0.00002 0.00000 0.00025 0.00025 2.06637 A37 2.11521 -0.00002 0.00000 -0.00027 -0.00027 2.11494 A38 0.79708 -0.00004 0.00000 -0.00045 -0.00045 0.79663 A39 2.01705 -0.00006 0.00000 -0.00085 -0.00085 2.01620 A40 1.47981 -0.00003 0.00000 -0.00071 -0.00071 1.47910 A41 2.21008 -0.00002 0.00000 -0.00063 -0.00063 2.20945 A42 1.27060 -0.00002 0.00000 -0.00078 -0.00078 1.26982 A43 1.54115 -0.00003 0.00000 0.00044 0.00044 1.54159 A44 2.11595 0.00002 0.00000 -0.00002 -0.00002 2.11593 A45 2.09402 0.00001 0.00000 0.00019 0.00019 2.09421 A46 2.00231 0.00000 0.00000 0.00024 0.00024 2.00255 A47 1.56608 -0.00001 0.00000 0.00144 0.00144 1.56753 A48 2.14626 -0.00001 0.00000 -0.00064 -0.00064 2.14562 A49 1.76707 -0.00001 0.00000 0.00089 0.00089 1.76795 A50 1.74315 0.00000 0.00000 -0.00060 -0.00060 1.74255 A51 2.06574 0.00002 0.00000 0.00052 0.00051 2.06625 A52 2.11552 -0.00001 0.00000 -0.00044 -0.00044 2.11509 A53 2.08836 -0.00001 0.00000 -0.00011 -0.00011 2.08825 A54 0.79579 -0.00001 0.00000 0.00036 0.00036 0.79615 A55 2.20613 0.00000 0.00000 0.00192 0.00192 2.20806 A56 1.54419 -0.00002 0.00000 -0.00207 -0.00207 1.54213 A57 1.26521 0.00000 0.00000 0.00306 0.00306 1.26827 A58 1.47980 -0.00002 0.00000 -0.00111 -0.00111 1.47869 A59 2.01139 -0.00001 0.00000 0.00309 0.00309 2.01448 A60 2.09486 0.00001 0.00000 -0.00031 -0.00031 2.09455 A61 2.11709 -0.00001 0.00000 -0.00074 -0.00074 2.11635 A62 2.00282 0.00001 0.00000 -0.00005 -0.00005 2.00278 D1 2.69993 0.00001 0.00000 -0.00201 -0.00201 2.69792 D2 0.00516 -0.00002 0.00000 -0.00320 -0.00320 0.00197 D3 -2.18897 0.00001 0.00000 -0.00206 -0.00206 -2.19103 D4 -1.78128 -0.00001 0.00000 -0.00277 -0.00277 -1.78405 D5 -1.32503 -0.00002 0.00000 -0.00276 -0.00276 -1.32779 D6 -1.82818 0.00000 0.00000 -0.00361 -0.00361 -1.83179 D7 -0.00274 0.00001 0.00000 0.00195 0.00195 -0.00079 D8 -2.69751 -0.00002 0.00000 0.00076 0.00076 -2.69675 D9 1.39154 0.00001 0.00000 0.00190 0.00190 1.39344 D10 1.79924 -0.00001 0.00000 0.00119 0.00119 1.80042 D11 2.25548 -0.00002 0.00000 0.00121 0.00120 2.25669 D12 1.75234 0.00000 0.00000 0.00035 0.00035 1.75268 D13 -1.39394 0.00000 0.00000 -0.00022 -0.00022 -1.39416 D14 2.19448 -0.00003 0.00000 -0.00140 -0.00140 2.19307 D15 0.00034 0.00001 0.00000 -0.00027 -0.00027 0.00008 D16 0.40804 -0.00002 0.00000 -0.00098 -0.00098 0.40706 D17 0.86428 -0.00002 0.00000 -0.00096 -0.00096 0.86332 D18 0.36114 0.00000 0.00000 -0.00182 -0.00182 0.35932 D19 -1.79952 0.00001 0.00000 -0.00101 -0.00101 -1.80053 D20 1.78890 -0.00002 0.00000 -0.00219 -0.00219 1.78670 D21 -0.40524 0.00001 0.00000 -0.00106 -0.00106 -0.40629 D22 0.00245 -0.00001 0.00000 -0.00177 -0.00177 0.00069 D23 0.45870 -0.00001 0.00000 -0.00175 -0.00175 0.45695 D24 -0.04444 0.00001 0.00000 -0.00261 -0.00261 -0.04705 D25 -1.75044 0.00001 0.00000 -0.00169 -0.00169 -1.75213 D26 1.83798 -0.00002 0.00000 -0.00287 -0.00287 1.83510 D27 -0.35616 0.00001 0.00000 -0.00173 -0.00173 -0.35789 D28 0.05153 -0.00001 0.00000 -0.00245 -0.00245 0.04909 D29 0.50778 -0.00002 0.00000 -0.00243 -0.00243 0.50535 D30 0.00464 0.00000 0.00000 -0.00329 -0.00329 0.00135 D31 -2.25612 0.00002 0.00000 -0.00068 -0.00068 -2.25680 D32 1.33230 -0.00001 0.00000 -0.00186 -0.00186 1.33043 D33 -0.86184 0.00002 0.00000 -0.00073 -0.00073 -0.86256 D34 -0.45415 0.00000 0.00000 -0.00144 -0.00144 -0.45558 D35 0.00210 -0.00001 0.00000 -0.00142 -0.00142 0.00068 D36 -0.50105 0.00001 0.00000 -0.00228 -0.00228 -0.50332 D37 2.18821 -0.00001 0.00000 0.00069 0.00069 2.18890 D38 -1.92603 0.00001 0.00000 0.00220 0.00220 -1.92384 D39 -0.00067 -0.00001 0.00000 0.00052 0.00052 -0.00015 D40 2.16828 0.00000 0.00000 0.00202 0.00202 2.17029 D41 2.79852 -0.00001 0.00000 -0.00026 -0.00026 2.79826 D42 -1.31572 0.00001 0.00000 0.00124 0.00124 -1.31448 D43 1.76729 -0.00001 0.00000 -0.00101 -0.00101 1.76627 D44 -2.34696 0.00000 0.00000 0.00049 0.00049 -2.34646 D45 -1.01532 0.00000 0.00000 0.00276 0.00276 -1.01256 D46 -2.17218 -0.00001 0.00000 0.00073 0.00073 -2.17145 D47 -0.00067 -0.00001 0.00000 0.00052 0.00052 -0.00015 D48 1.92084 -0.00001 0.00000 0.00133 0.00133 1.92217 D49 -2.19084 -0.00002 0.00000 0.00112 0.00112 -2.18972 D50 2.34692 0.00002 0.00000 -0.00052 -0.00052 2.34639 D51 -1.76476 0.00001 0.00000 -0.00073 -0.00074 -1.76550 D52 1.31449 0.00000 0.00000 -0.00043 -0.00043 1.31407 D53 -2.79718 0.00000 0.00000 -0.00064 -0.00064 -2.79782 D54 1.00918 0.00002 0.00000 0.00150 0.00150 1.01067 D55 -1.97511 0.00000 0.00000 -0.00238 -0.00238 -1.97749 D56 2.71736 0.00002 0.00000 -0.00088 -0.00088 2.71647 D57 -0.00779 -0.00006 0.00000 -0.00209 -0.00209 -0.00988 D58 0.98680 0.00000 0.00000 -0.00222 -0.00222 0.98459 D59 -0.60392 0.00003 0.00000 -0.00072 -0.00072 -0.60463 D60 2.95412 -0.00006 0.00000 -0.00192 -0.00193 2.95219 D61 0.00034 0.00001 0.00000 -0.00026 -0.00026 0.00008 D62 -0.35218 0.00001 0.00000 -0.00065 -0.00065 -0.35283 D63 -2.23398 0.00001 0.00000 -0.00068 -0.00068 -2.23467 D64 0.73076 0.00001 0.00000 -0.00092 -0.00092 0.72984 D65 0.35411 0.00000 0.00000 -0.00073 -0.00073 0.35338 D66 0.00159 0.00000 0.00000 -0.00112 -0.00112 0.00047 D67 -1.88022 0.00000 0.00000 -0.00115 -0.00115 -1.88137 D68 1.08453 0.00000 0.00000 -0.00139 -0.00139 1.08314 D69 2.23480 -0.00001 0.00000 0.00025 0.00025 2.23505 D70 1.88228 -0.00001 0.00000 -0.00014 -0.00014 1.88215 D71 0.00047 -0.00001 0.00000 -0.00017 -0.00017 0.00030 D72 2.96522 0.00000 0.00000 -0.00041 -0.00041 2.96481 D73 -0.72932 -0.00001 0.00000 0.00011 0.00011 -0.72921 D74 -1.08184 -0.00001 0.00000 -0.00028 -0.00028 -1.08212 D75 -2.96365 -0.00001 0.00000 -0.00031 -0.00031 -2.96396 D76 0.00110 -0.00001 0.00000 -0.00055 -0.00055 0.00055 D77 -0.98124 -0.00001 0.00000 -0.00186 -0.00187 -0.98311 D78 -2.95047 0.00001 0.00000 -0.00012 -0.00012 -2.95059 D79 0.60041 -0.00001 0.00000 0.00301 0.00301 0.60342 D80 1.98125 0.00000 0.00000 -0.00204 -0.00205 1.97921 D81 0.01202 0.00002 0.00000 -0.00030 -0.00030 0.01172 D82 -2.72028 0.00000 0.00000 0.00283 0.00283 -2.71746 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.005164 0.001800 NO RMS Displacement 0.000984 0.001200 YES Predicted change in Energy=-8.204939D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.354223 -0.871473 -0.245184 2 1 0 1.817016 -1.489414 0.538610 3 1 0 1.135868 -1.393980 -1.187741 4 6 0 1.531882 0.500030 -0.239439 5 1 0 1.455516 1.068227 -1.177842 6 1 0 2.137660 0.972653 0.548097 7 6 0 -1.154478 0.856349 -0.292950 8 1 0 -1.663663 1.454536 -1.065561 9 6 0 -0.203743 1.450329 0.515281 10 1 0 0.032696 1.045006 1.511042 11 1 0 0.047405 2.511481 0.379222 12 6 0 -1.335230 -0.529368 -0.298992 13 1 0 -1.979756 -0.970204 -1.076375 14 6 0 -0.570216 -1.354236 0.503342 15 1 0 -0.598151 -2.442978 0.357160 16 1 0 -0.238196 -1.031710 1.502038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100165 0.000000 3 H 1.099593 1.858321 0.000000 4 C 1.382973 2.155122 2.154849 0.000000 5 H 2.154657 3.101358 2.482889 1.099673 0.000000 6 H 2.154963 2.482877 3.101237 1.100252 1.858312 7 C 3.046511 3.876064 3.333214 2.710416 2.764055 8 H 3.897560 4.832736 3.995791 3.435850 3.145016 9 C 2.897642 3.567366 3.575603 2.117797 2.401210 10 H 2.916102 3.248493 3.801193 2.368278 3.042212 11 H 3.679950 4.377681 4.346579 2.575334 2.547589 12 C 2.711658 3.399988 2.764734 3.046889 3.333609 13 H 3.437447 4.158514 3.146285 3.897903 3.995822 14 C 2.120569 2.391316 2.402511 2.899800 3.577471 15 H 2.577637 2.602929 2.548320 3.681612 4.347682 16 H 2.369442 2.315509 3.042072 2.917558 3.802651 6 7 8 9 10 6 H 0.000000 7 C 3.399862 0.000000 8 H 4.157663 1.101828 0.000000 9 C 2.389858 1.382009 2.151848 0.000000 10 H 2.315895 2.167801 3.111950 1.100786 0.000000 11 H 2.601091 2.153091 2.476345 1.098922 1.852507 12 C 3.877446 1.397468 2.152062 2.421261 2.761539 13 H 4.833913 2.152006 2.445280 3.398025 3.847825 14 C 3.570575 2.421183 3.397982 2.828433 2.671203 15 H 4.380371 3.408474 4.283697 3.916427 3.727659 16 H 3.251486 2.761579 3.847848 2.671215 2.094328 11 12 13 14 15 11 H 0.000000 12 C 3.408579 0.000000 13 H 4.283721 1.101850 0.000000 14 C 3.916711 1.381808 2.151695 0.000000 15 H 4.996387 2.153073 2.476473 1.098867 0.000000 16 H 3.727798 2.167842 3.112077 1.100752 1.852563 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 1.451594 -0.700600 -0.252207 2 1 0 1.992067 -1.254096 0.530030 3 1 0 1.292176 -1.249705 -1.191449 4 6 0 1.460093 0.682347 -0.252111 5 1 0 1.308129 1.233133 -1.191697 6 1 0 2.009023 1.228723 0.529364 7 6 0 -1.249991 0.707052 -0.286569 8 1 0 -1.834009 1.235310 -1.057213 9 6 0 -0.373414 1.416167 0.512628 10 1 0 -0.082112 1.046849 1.507855 11 1 0 -0.254998 2.499517 0.371349 12 6 0 -1.259822 -0.690382 -0.286895 13 1 0 -1.851027 -1.209910 -1.058025 14 6 0 -0.393951 -1.412191 0.512263 15 1 0 -0.289456 -2.496751 0.369721 16 1 0 -0.096852 -1.047427 1.507418 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3761781 3.8588543 2.4544865 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2019077594 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 read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111654911315 A.U. after 12 cycles Convg = 0.4118D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099058 0.000058401 0.000054996 2 1 0.000032253 -0.000007498 -0.000012403 3 1 0.000020267 -0.000003371 -0.000005168 4 6 0.000035879 -0.000076549 -0.000023215 5 1 0.000033686 -0.000005589 0.000000115 6 1 0.000008556 -0.000000942 -0.000013154 7 6 0.000056198 0.000030599 0.000042970 8 1 -0.000006525 0.000007875 0.000011467 9 6 -0.000134595 0.000003271 -0.000018905 10 1 -0.000002650 0.000005525 0.000005564 11 1 0.000009658 -0.000016338 -0.000008040 12 6 0.000007791 0.000002501 -0.000004533 13 1 -0.000009130 -0.000006814 0.000012193 14 6 0.000067269 0.000013657 -0.000040302 15 1 -0.000011599 0.000001670 0.000007766 16 1 -0.000008000 -0.000006396 -0.000009351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134595 RMS 0.000035146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065535 RMS 0.000009006 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04200 0.00105 0.00462 0.00514 0.00593 Eigenvalues --- 0.00666 0.00809 0.01020 0.01183 0.01216 Eigenvalues --- 0.01280 0.01338 0.01533 0.01757 0.01995 Eigenvalues --- 0.02181 0.02253 0.02621 0.02841 0.03706 Eigenvalues --- 0.04187 0.04748 0.05395 0.05625 0.06912 Eigenvalues --- 0.06967 0.08204 0.08930 0.24221 0.24662 Eigenvalues --- 0.27555 0.28039 0.28416 0.28667 0.30019 Eigenvalues --- 0.30277 0.34881 0.35799 0.39404 0.48997 Eigenvalues --- 0.50586 0.70014 Eigenvectors required to have negative eigenvalues: R14 R5 R16 R6 D59 1 0.33962 0.32631 0.20143 0.19854 0.18326 D79 D8 D1 D56 R19 1 -0.17872 -0.16842 0.16751 0.15853 0.15436 RFO step: Lambda0=4.556517108D-10 Lambda=-5.41777111D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050585 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07901 0.00001 0.00000 0.00010 0.00010 2.07911 R2 2.07793 0.00000 0.00000 0.00009 0.00009 2.07802 R3 2.61344 -0.00005 0.00000 -0.00008 -0.00008 2.61336 R4 5.12429 -0.00001 0.00000 -0.00080 -0.00080 5.12349 R5 4.00730 -0.00002 0.00000 -0.00258 -0.00258 4.00471 R6 4.87103 0.00000 0.00000 -0.00190 -0.00190 4.86913 R7 4.47760 -0.00001 0.00000 -0.00161 -0.00161 4.47599 R8 4.51893 0.00000 0.00000 -0.00098 -0.00098 4.51795 R9 5.22459 0.00001 0.00000 0.00007 0.00007 5.22466 R10 4.54009 -0.00001 0.00000 -0.00088 -0.00088 4.53921 R11 2.07808 -0.00001 0.00000 -0.00007 -0.00007 2.07801 R12 2.07917 -0.00002 0.00000 -0.00008 -0.00008 2.07910 R13 5.12194 -0.00001 0.00000 0.00175 0.00175 5.12369 R14 4.00206 0.00002 0.00000 0.00287 0.00287 4.00493 R15 4.47540 0.00001 0.00000 0.00097 0.00097 4.47637 R16 4.86668 0.00000 0.00000 0.00224 0.00224 4.86891 R17 5.22331 0.00000 0.00000 0.00179 0.00179 5.22509 R18 4.53763 0.00002 0.00000 0.00154 0.00154 4.53917 R19 4.51618 0.00002 0.00000 0.00207 0.00207 4.51825 R20 2.08215 0.00000 0.00000 0.00003 0.00003 2.08218 R21 2.61162 -0.00007 0.00000 -0.00026 -0.00026 2.61136 R22 2.64083 0.00000 0.00000 0.00000 0.00000 2.64084 R23 2.08018 0.00000 0.00000 -0.00005 -0.00005 2.08014 R24 2.07666 -0.00001 0.00000 -0.00007 -0.00007 2.07659 R25 2.08220 0.00000 0.00000 -0.00002 -0.00002 2.08218 R26 2.61124 -0.00001 0.00000 0.00014 0.00014 2.61138 R27 2.07656 0.00000 0.00000 0.00003 0.00003 2.07658 R28 2.08012 -0.00001 0.00000 0.00001 0.00001 2.08013 A1 2.01232 0.00000 0.00000 -0.00031 -0.00031 2.01201 A2 2.09442 0.00000 0.00000 -0.00019 -0.00019 2.09423 A3 2.09695 0.00000 0.00000 0.00079 0.00079 2.09774 A4 1.37933 0.00000 0.00000 0.00020 0.00020 1.37952 A5 1.28635 0.00001 0.00000 0.00088 0.00088 1.28723 A6 2.09475 0.00000 0.00000 -0.00021 -0.00021 2.09454 A7 1.32863 0.00000 0.00000 0.00085 0.00085 1.32948 A8 2.05612 0.00000 0.00000 0.00101 0.00101 2.05713 A9 1.57317 0.00000 0.00000 0.00042 0.00042 1.57360 A10 1.91865 0.00000 0.00000 0.00023 0.00022 1.91888 A11 2.34751 0.00000 0.00000 0.00042 0.00042 2.34794 A12 1.72171 0.00000 0.00000 -0.00021 -0.00021 1.72149 A13 0.83703 0.00000 0.00000 0.00022 0.00022 0.83725 A14 0.87187 0.00000 0.00000 0.00018 0.00018 0.87205 A15 0.76326 0.00000 0.00000 0.00028 0.00028 0.76354 A16 2.09433 0.00001 0.00000 0.00023 0.00023 2.09456 A17 2.09405 0.00000 0.00000 0.00021 0.00021 2.09425 A18 1.57377 0.00001 0.00000 -0.00041 -0.00041 1.57336 A19 1.91899 0.00000 0.00000 -0.00018 -0.00018 1.91881 A20 1.72132 0.00000 0.00000 0.00036 0.00036 1.72168 A21 2.34832 0.00000 0.00000 -0.00043 -0.00043 2.34789 A22 2.01207 -0.00001 0.00000 -0.00004 -0.00004 2.01203 A23 2.05769 0.00000 0.00000 -0.00078 -0.00078 2.05691 A24 1.32988 0.00000 0.00000 -0.00073 -0.00073 1.32915 A25 2.09827 -0.00001 0.00000 -0.00053 -0.00053 2.09775 A26 1.28766 0.00000 0.00000 -0.00054 -0.00054 1.28711 A27 1.37955 0.00000 0.00000 0.00023 0.00023 1.37977 A28 0.87230 -0.00001 0.00000 -0.00030 -0.00030 0.87200 A29 0.83761 -0.00001 0.00000 -0.00037 -0.00037 0.83724 A30 0.76385 0.00000 0.00000 -0.00030 -0.00030 0.76355 A31 2.14509 0.00000 0.00000 0.00059 0.00059 2.14568 A32 1.56872 -0.00001 0.00000 -0.00056 -0.00056 1.56816 A33 1.74190 0.00000 0.00000 0.00072 0.00072 1.74262 A34 1.76885 -0.00001 0.00000 -0.00036 -0.00036 1.76849 A35 2.08824 0.00000 0.00000 -0.00003 -0.00003 2.08821 A36 2.06637 0.00000 0.00000 -0.00004 -0.00004 2.06633 A37 2.11494 0.00000 0.00000 0.00013 0.00013 2.11508 A38 0.79663 -0.00001 0.00000 -0.00037 -0.00037 0.79625 A39 2.01620 -0.00001 0.00000 -0.00113 -0.00113 2.01507 A40 1.47910 -0.00001 0.00000 -0.00043 -0.00043 1.47868 A41 2.20945 0.00000 0.00000 -0.00059 -0.00059 2.20886 A42 1.26982 0.00000 0.00000 -0.00102 -0.00102 1.26880 A43 1.54159 -0.00001 0.00000 0.00033 0.00033 1.54192 A44 2.11593 0.00001 0.00000 0.00021 0.00021 2.11614 A45 2.09421 0.00000 0.00000 0.00018 0.00018 2.09439 A46 2.00255 -0.00001 0.00000 0.00012 0.00012 2.00267 A47 1.56753 0.00000 0.00000 0.00055 0.00055 1.56807 A48 2.14562 0.00000 0.00000 0.00017 0.00017 2.14579 A49 1.76795 0.00000 0.00000 0.00028 0.00028 1.76823 A50 1.74255 0.00000 0.00000 0.00017 0.00017 1.74271 A51 2.06625 0.00000 0.00000 0.00009 0.00009 2.06634 A52 2.11509 0.00000 0.00000 -0.00002 -0.00002 2.11506 A53 2.08825 0.00000 0.00000 -0.00005 -0.00005 2.08821 A54 0.79615 0.00000 0.00000 0.00013 0.00013 0.79627 A55 2.20806 0.00001 0.00000 0.00085 0.00085 2.20891 A56 1.54213 0.00001 0.00000 -0.00022 -0.00022 1.54190 A57 1.26827 0.00000 0.00000 0.00061 0.00061 1.26888 A58 1.47869 0.00001 0.00000 0.00042 0.00042 1.47911 A59 2.01448 0.00001 0.00000 0.00054 0.00054 2.01502 A60 2.09455 0.00000 0.00000 -0.00015 -0.00016 2.09439 A61 2.11635 0.00000 0.00000 -0.00022 -0.00022 2.11613 A62 2.00278 0.00000 0.00000 -0.00015 -0.00015 2.00263 D1 2.69792 -0.00001 0.00000 -0.00125 -0.00125 2.69666 D2 0.00197 -0.00001 0.00000 -0.00225 -0.00225 -0.00029 D3 -2.19103 0.00000 0.00000 -0.00140 -0.00140 -2.19243 D4 -1.78405 -0.00001 0.00000 -0.00193 -0.00193 -1.78599 D5 -1.32779 -0.00001 0.00000 -0.00183 -0.00183 -1.32962 D6 -1.83179 -0.00001 0.00000 -0.00250 -0.00250 -1.83429 D7 -0.00079 0.00000 0.00000 0.00066 0.00066 -0.00013 D8 -2.69675 0.00001 0.00000 -0.00034 -0.00034 -2.69709 D9 1.39344 0.00001 0.00000 0.00051 0.00051 1.39395 D10 1.80042 0.00000 0.00000 -0.00002 -0.00002 1.80040 D11 2.25669 0.00000 0.00000 0.00008 0.00008 2.25677 D12 1.75268 0.00001 0.00000 -0.00058 -0.00058 1.75210 D13 -1.39416 -0.00001 0.00000 -0.00006 -0.00006 -1.39422 D14 2.19307 0.00000 0.00000 -0.00106 -0.00106 2.19201 D15 0.00008 0.00000 0.00000 -0.00021 -0.00021 -0.00013 D16 0.40706 -0.00001 0.00000 -0.00074 -0.00074 0.40632 D17 0.86332 -0.00001 0.00000 -0.00064 -0.00064 0.86269 D18 0.35932 0.00000 0.00000 -0.00130 -0.00130 0.35801 D19 -1.80053 0.00000 0.00000 -0.00033 -0.00033 -1.80086 D20 1.78670 0.00000 0.00000 -0.00133 -0.00133 1.78537 D21 -0.40629 0.00001 0.00000 -0.00048 -0.00048 -0.40677 D22 0.00069 0.00000 0.00000 -0.00101 -0.00101 -0.00033 D23 0.45695 0.00000 0.00000 -0.00091 -0.00091 0.45604 D24 -0.04705 0.00000 0.00000 -0.00158 -0.00158 -0.04863 D25 -1.75213 0.00000 0.00000 -0.00079 -0.00079 -1.75292 D26 1.83510 0.00000 0.00000 -0.00179 -0.00179 1.83332 D27 -0.35789 0.00001 0.00000 -0.00094 -0.00094 -0.35883 D28 0.04909 0.00000 0.00000 -0.00147 -0.00147 0.04762 D29 0.50535 0.00000 0.00000 -0.00136 -0.00136 0.50399 D30 0.00135 0.00000 0.00000 -0.00203 -0.00203 -0.00068 D31 -2.25680 0.00000 0.00000 -0.00036 -0.00036 -2.25716 D32 1.33043 0.00000 0.00000 -0.00136 -0.00136 1.32908 D33 -0.86256 0.00001 0.00000 -0.00051 -0.00051 -0.86307 D34 -0.45558 0.00000 0.00000 -0.00104 -0.00104 -0.45662 D35 0.00068 0.00000 0.00000 -0.00093 -0.00093 -0.00025 D36 -0.50332 0.00000 0.00000 -0.00160 -0.00160 -0.50492 D37 2.18890 0.00000 0.00000 0.00080 0.00080 2.18971 D38 -1.92384 0.00000 0.00000 0.00142 0.00142 -1.92241 D39 -0.00015 -0.00001 0.00000 0.00041 0.00041 0.00025 D40 2.17029 0.00000 0.00000 0.00103 0.00103 2.17132 D41 2.79826 0.00000 0.00000 -0.00007 -0.00007 2.79819 D42 -1.31448 0.00000 0.00000 0.00055 0.00055 -1.31393 D43 1.76627 0.00000 0.00000 -0.00026 -0.00026 1.76601 D44 -2.34646 0.00000 0.00000 0.00036 0.00036 -2.34611 D45 -1.01256 0.00000 0.00000 0.00104 0.00104 -1.01152 D46 -2.17145 0.00000 0.00000 0.00063 0.00063 -2.17082 D47 -0.00015 -0.00001 0.00000 0.00041 0.00041 0.00025 D48 1.92217 -0.00001 0.00000 0.00089 0.00089 1.92306 D49 -2.18972 -0.00001 0.00000 0.00066 0.00066 -2.18905 D50 2.34639 0.00000 0.00000 -0.00024 -0.00024 2.34615 D51 -1.76550 0.00000 0.00000 -0.00046 -0.00046 -1.76596 D52 1.31407 0.00000 0.00000 -0.00014 -0.00014 1.31393 D53 -2.79782 -0.00001 0.00000 -0.00037 -0.00037 -2.79819 D54 1.01067 0.00000 0.00000 0.00125 0.00125 1.01192 D55 -1.97749 0.00000 0.00000 -0.00148 -0.00148 -1.97896 D56 2.71647 0.00000 0.00000 0.00015 0.00015 2.71663 D57 -0.00988 -0.00001 0.00000 -0.00133 -0.00133 -0.01121 D58 0.98459 0.00000 0.00000 -0.00107 -0.00107 0.98352 D59 -0.60463 0.00000 0.00000 0.00056 0.00056 -0.60407 D60 2.95219 -0.00001 0.00000 -0.00092 -0.00092 2.95128 D61 0.00008 0.00000 0.00000 -0.00021 -0.00021 -0.00013 D62 -0.35283 0.00000 0.00000 -0.00042 -0.00042 -0.35324 D63 -2.23467 0.00000 0.00000 -0.00083 -0.00083 -2.23550 D64 0.72984 0.00000 0.00000 -0.00068 -0.00068 0.72916 D65 0.35338 0.00000 0.00000 -0.00052 -0.00052 0.35286 D66 0.00047 0.00000 0.00000 -0.00073 -0.00073 -0.00026 D67 -1.88137 0.00000 0.00000 -0.00114 -0.00114 -1.88251 D68 1.08314 0.00000 0.00000 -0.00099 -0.00099 1.08215 D69 2.23505 0.00000 0.00000 0.00011 0.00011 2.23516 D70 1.88215 0.00000 0.00000 -0.00010 -0.00010 1.88204 D71 0.00030 0.00000 0.00000 -0.00051 -0.00051 -0.00021 D72 2.96481 0.00000 0.00000 -0.00036 -0.00036 2.96445 D73 -0.72921 0.00000 0.00000 -0.00029 -0.00029 -0.72951 D74 -1.08212 0.00000 0.00000 -0.00051 -0.00051 -1.08262 D75 -2.96396 0.00000 0.00000 -0.00092 -0.00092 -2.96488 D76 0.00055 -0.00001 0.00000 -0.00077 -0.00077 -0.00022 D77 -0.98311 0.00000 0.00000 -0.00054 -0.00054 -0.98365 D78 -2.95059 -0.00001 0.00000 -0.00083 -0.00083 -2.95143 D79 0.60342 0.00001 0.00000 0.00067 0.00067 0.60409 D80 1.97921 0.00000 0.00000 -0.00038 -0.00038 1.97883 D81 0.01172 -0.00001 0.00000 -0.00067 -0.00067 0.01105 D82 -2.71746 0.00001 0.00000 0.00084 0.00084 -2.71662 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001886 0.001800 NO RMS Displacement 0.000506 0.001200 YES Predicted change in Energy=-2.706635D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.353828 -0.871924 -0.245287 2 1 0 1.817274 -1.490413 0.537763 3 1 0 1.135795 -1.393864 -1.188286 4 6 0 1.532357 0.499421 -0.239062 5 1 0 1.456446 1.068182 -1.177117 6 1 0 2.137563 0.971670 0.549081 7 6 0 -1.154827 0.856506 -0.292996 8 1 0 -1.664361 1.454460 -1.065577 9 6 0 -0.204608 1.450986 0.515242 10 1 0 0.032313 1.045831 1.510931 11 1 0 0.046872 2.511945 0.378613 12 6 0 -1.335133 -0.529271 -0.298929 13 1 0 -1.980025 -0.970396 -1.075832 14 6 0 -0.569371 -1.353904 0.503059 15 1 0 -0.597726 -2.442707 0.357305 16 1 0 -0.237564 -1.031275 1.501798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100217 0.000000 3 H 1.099639 1.858220 0.000000 4 C 1.382931 2.155011 2.154718 0.000000 5 H 2.154727 3.101196 2.482864 1.099635 0.000000 6 H 2.155017 2.482854 3.101247 1.100211 1.858223 7 C 3.046817 3.877057 3.333565 2.711342 2.764999 8 H 3.898001 4.833711 3.996109 3.437184 3.146600 9 C 2.898800 3.569361 3.576571 2.119316 2.402024 10 H 2.916931 3.250488 3.802046 2.368791 3.042080 11 H 3.680755 4.379328 4.346984 2.576517 2.547870 12 C 2.711237 3.400224 2.764772 3.047014 3.334064 13 H 3.437161 4.158556 3.146475 3.898380 3.996923 14 C 2.119203 2.390797 2.402048 2.898761 3.576790 15 H 2.576633 2.602240 2.548336 3.680899 4.347460 16 H 2.368592 2.315713 3.042061 2.916547 3.801838 6 7 8 9 10 6 H 0.000000 7 C 3.400321 0.000000 8 H 4.158706 1.101842 0.000000 9 C 2.390952 1.381872 2.151716 0.000000 10 H 2.315757 2.167786 3.111924 1.100762 0.000000 11 H 2.602401 2.153048 2.476344 1.098883 1.852524 12 C 3.877056 1.397470 2.152052 2.421235 2.761603 13 H 4.833890 2.152058 2.445338 3.398045 3.847859 14 C 3.569020 2.421234 3.398019 2.828535 2.671434 15 H 4.379104 3.408527 4.283715 3.916673 3.727962 16 H 3.249721 2.761589 3.847863 2.671329 2.094586 11 12 13 14 15 11 H 0.000000 12 C 3.408518 0.000000 13 H 4.283739 1.101841 0.000000 14 C 3.916636 1.381882 2.151725 0.000000 15 H 4.996452 2.153056 2.476354 1.098881 0.000000 16 H 3.727849 2.167784 3.111921 1.100757 1.852490 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 1.455770 -0.691776 -0.252213 2 1 0 2.000565 -1.242036 0.529381 3 1 0 1.300098 -1.241525 -1.191760 4 6 0 1.456212 0.691155 -0.251979 5 1 0 1.301019 1.241339 -1.191346 6 1 0 2.001124 1.240817 0.529946 7 6 0 -1.254896 0.698978 -0.286712 8 1 0 -1.842675 1.222986 -1.057417 9 6 0 -0.383456 1.414370 0.512274 10 1 0 -0.089262 1.047414 1.507498 11 1 0 -0.271705 2.498278 0.370154 12 6 0 -1.255240 -0.698492 -0.286592 13 1 0 -1.843435 -1.222351 -1.057081 14 6 0 -0.383967 -1.414165 0.512339 15 1 0 -0.272874 -2.498174 0.370485 16 1 0 -0.089403 -1.047172 1.507434 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763446 3.8583851 2.4541506 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1996524928 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 read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111654653899 A.U. after 12 cycles Convg = 0.2585D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007143 0.000014369 -0.000005779 2 1 -0.000000442 -0.000000301 0.000000361 3 1 0.000007907 0.000000337 -0.000000750 4 6 -0.000017609 -0.000019751 -0.000001334 5 1 0.000005522 -0.000001591 -0.000001019 6 1 0.000002459 0.000000214 -0.000000217 7 6 0.000009509 0.000012284 0.000010931 8 1 -0.000001880 0.000002175 0.000002959 9 6 -0.000005006 -0.000010290 -0.000013892 10 1 -0.000000390 0.000001430 0.000001448 11 1 -0.000001326 0.000000805 0.000001164 12 6 0.000010448 -0.000017353 0.000009016 13 1 0.000001172 -0.000001858 0.000000527 14 6 -0.000019370 0.000020732 -0.000006821 15 1 0.000005346 -0.000001461 -0.000006652 16 1 -0.000003484 0.000000259 0.000010058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020732 RMS 0.000008345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019270 RMS 0.000002697 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04175 0.00125 0.00439 0.00509 0.00608 Eigenvalues --- 0.00676 0.00812 0.01020 0.01178 0.01230 Eigenvalues --- 0.01280 0.01353 0.01535 0.01689 0.01994 Eigenvalues --- 0.02181 0.02242 0.02621 0.02840 0.03706 Eigenvalues --- 0.04186 0.04748 0.05390 0.05625 0.06911 Eigenvalues --- 0.06963 0.08204 0.08930 0.24222 0.24661 Eigenvalues --- 0.27554 0.28039 0.28415 0.28666 0.30019 Eigenvalues --- 0.30274 0.34878 0.35799 0.39364 0.48985 Eigenvalues --- 0.50585 0.69996 Eigenvectors required to have negative eigenvalues: R14 R5 R16 R6 D59 1 0.34204 0.32447 0.20171 0.19576 0.18346 D79 D8 D1 D56 R19 1 -0.17770 -0.16848 0.16681 0.15876 0.15590 RFO step: Lambda0=2.380498819D-10 Lambda=-1.62240649D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008402 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R2 2.07802 0.00000 0.00000 0.00000 0.00000 2.07801 R3 2.61336 -0.00002 0.00000 -0.00002 -0.00002 2.61334 R4 5.12349 0.00000 0.00000 -0.00001 -0.00001 5.12348 R5 4.00471 0.00000 0.00000 0.00004 0.00004 4.00475 R6 4.86913 0.00000 0.00000 -0.00036 -0.00036 4.86877 R7 4.47599 0.00001 0.00000 0.00040 0.00040 4.47639 R8 4.51795 0.00000 0.00000 -0.00006 -0.00006 4.51789 R9 5.22466 0.00000 0.00000 0.00026 0.00026 5.22493 R10 4.53921 0.00000 0.00000 0.00021 0.00021 4.53943 R11 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R12 2.07910 0.00000 0.00000 0.00001 0.00001 2.07911 R13 5.12369 0.00000 0.00000 -0.00002 -0.00002 5.12367 R14 4.00493 0.00000 0.00000 -0.00002 -0.00002 4.00491 R15 4.47637 0.00000 0.00000 -0.00006 -0.00006 4.47630 R16 4.86891 0.00000 0.00000 0.00012 0.00012 4.86903 R17 5.22509 0.00000 0.00000 0.00011 0.00011 5.22521 R18 4.53917 0.00000 0.00000 0.00017 0.00017 4.53933 R19 4.51825 0.00000 0.00000 -0.00018 -0.00018 4.51807 R20 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R21 2.61136 -0.00001 0.00000 -0.00002 -0.00002 2.61134 R22 2.64084 0.00000 0.00000 0.00001 0.00001 2.64085 R23 2.08014 0.00000 0.00000 0.00000 0.00000 2.08014 R24 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R25 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R26 2.61138 -0.00002 0.00000 -0.00003 -0.00003 2.61135 R27 2.07658 0.00000 0.00000 0.00001 0.00001 2.07660 R28 2.08013 0.00000 0.00000 0.00002 0.00002 2.08015 A1 2.01201 0.00000 0.00000 -0.00001 -0.00001 2.01200 A2 2.09423 0.00000 0.00000 0.00001 0.00001 2.09424 A3 2.09774 0.00000 0.00000 -0.00006 -0.00006 2.09768 A4 1.37952 0.00000 0.00000 0.00000 0.00000 1.37952 A5 1.28723 0.00000 0.00000 -0.00008 -0.00008 1.28716 A6 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A7 1.32948 0.00000 0.00000 -0.00001 -0.00001 1.32948 A8 2.05713 0.00000 0.00000 0.00005 0.00005 2.05717 A9 1.57360 0.00000 0.00000 -0.00008 -0.00008 1.57352 A10 1.91888 0.00000 0.00000 -0.00006 -0.00006 1.91881 A11 2.34794 0.00000 0.00000 -0.00001 -0.00001 2.34792 A12 1.72149 0.00000 0.00000 0.00001 0.00001 1.72150 A13 0.83725 0.00000 0.00000 0.00002 0.00002 0.83727 A14 0.87205 0.00000 0.00000 -0.00002 -0.00002 0.87203 A15 0.76354 0.00000 0.00000 0.00003 0.00003 0.76356 A16 2.09456 0.00000 0.00000 0.00000 0.00000 2.09456 A17 2.09425 0.00000 0.00000 -0.00001 -0.00001 2.09424 A18 1.57336 0.00000 0.00000 0.00009 0.00009 1.57345 A19 1.91881 0.00000 0.00000 0.00005 0.00005 1.91886 A20 1.72168 0.00000 0.00000 0.00000 0.00000 1.72169 A21 2.34789 0.00000 0.00000 0.00004 0.00004 2.34793 A22 2.01203 0.00000 0.00000 -0.00002 -0.00002 2.01201 A23 2.05691 0.00000 0.00000 0.00011 0.00011 2.05702 A24 1.32915 0.00000 0.00000 0.00013 0.00013 1.32928 A25 2.09775 0.00000 0.00000 -0.00009 -0.00009 2.09766 A26 1.28711 0.00000 0.00000 -0.00006 -0.00006 1.28705 A27 1.37977 0.00000 0.00000 -0.00011 -0.00011 1.37967 A28 0.87200 0.00000 0.00000 0.00001 0.00001 0.87201 A29 0.83724 0.00000 0.00000 -0.00001 -0.00001 0.83723 A30 0.76355 0.00000 0.00000 -0.00001 -0.00001 0.76354 A31 2.14568 0.00000 0.00000 0.00007 0.00007 2.14575 A32 1.56816 0.00000 0.00000 -0.00008 -0.00008 1.56808 A33 1.74262 0.00000 0.00000 0.00008 0.00008 1.74270 A34 1.76849 0.00000 0.00000 -0.00013 -0.00013 1.76836 A35 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A36 2.06633 0.00000 0.00000 0.00001 0.00001 2.06634 A37 2.11508 0.00000 0.00000 -0.00002 -0.00002 2.11506 A38 0.79625 0.00000 0.00000 0.00000 0.00000 0.79625 A39 2.01507 0.00000 0.00000 -0.00004 -0.00004 2.01503 A40 1.47868 0.00000 0.00000 0.00011 0.00011 1.47879 A41 2.20886 0.00000 0.00000 0.00003 0.00003 2.20888 A42 1.26880 0.00000 0.00000 -0.00001 -0.00001 1.26878 A43 1.54192 0.00000 0.00000 0.00003 0.00003 1.54195 A44 2.11614 0.00000 0.00000 0.00001 0.00001 2.11615 A45 2.09439 0.00000 0.00000 -0.00001 -0.00001 2.09438 A46 2.00267 0.00000 0.00000 -0.00002 -0.00002 2.00265 A47 1.56807 0.00000 0.00000 0.00007 0.00007 1.56815 A48 2.14579 0.00000 0.00000 -0.00015 -0.00015 2.14564 A49 1.76823 0.00000 0.00000 0.00011 0.00011 1.76834 A50 1.74271 0.00000 0.00000 -0.00014 -0.00014 1.74258 A51 2.06634 0.00000 0.00000 0.00001 0.00001 2.06635 A52 2.11506 0.00000 0.00000 0.00000 0.00000 2.11506 A53 2.08821 0.00000 0.00000 -0.00001 -0.00001 2.08820 A54 0.79627 0.00000 0.00000 -0.00002 -0.00002 0.79626 A55 2.20891 0.00000 0.00000 -0.00001 -0.00001 2.20890 A56 1.54190 0.00000 0.00000 -0.00015 -0.00015 1.54175 A57 1.26888 0.00000 0.00000 0.00012 0.00012 1.26900 A58 1.47911 0.00000 0.00000 -0.00027 -0.00027 1.47883 A59 2.01502 0.00000 0.00000 0.00015 0.00015 2.01517 A60 2.09439 0.00000 0.00000 -0.00001 -0.00001 2.09438 A61 2.11613 0.00000 0.00000 0.00001 0.00001 2.11615 A62 2.00263 0.00000 0.00000 0.00002 0.00002 2.00265 D1 2.69666 0.00000 0.00000 0.00007 0.00007 2.69673 D2 -0.00029 0.00000 0.00000 0.00015 0.00015 -0.00014 D3 -2.19243 0.00000 0.00000 0.00020 0.00020 -2.19224 D4 -1.78599 0.00000 0.00000 0.00023 0.00023 -1.78576 D5 -1.32962 0.00000 0.00000 0.00022 0.00022 -1.32940 D6 -1.83429 0.00000 0.00000 0.00030 0.00030 -1.83399 D7 -0.00013 0.00000 0.00000 0.00005 0.00005 -0.00008 D8 -2.69709 0.00000 0.00000 0.00013 0.00013 -2.69696 D9 1.39395 0.00000 0.00000 0.00018 0.00018 1.39413 D10 1.80040 0.00000 0.00000 0.00021 0.00021 1.80061 D11 2.25677 0.00000 0.00000 0.00020 0.00020 2.25697 D12 1.75210 0.00000 0.00000 0.00028 0.00028 1.75238 D13 -1.39422 0.00000 0.00000 -0.00006 -0.00006 -1.39428 D14 2.19201 0.00000 0.00000 0.00002 0.00002 2.19203 D15 -0.00013 0.00000 0.00000 0.00007 0.00007 -0.00006 D16 0.40632 0.00000 0.00000 0.00010 0.00010 0.40642 D17 0.86269 0.00000 0.00000 0.00009 0.00009 0.86278 D18 0.35801 0.00000 0.00000 0.00017 0.00017 0.35818 D19 -1.80086 0.00000 0.00000 -0.00004 -0.00004 -1.80090 D20 1.78537 0.00000 0.00000 0.00004 0.00004 1.78541 D21 -0.40677 0.00000 0.00000 0.00009 0.00009 -0.40668 D22 -0.00033 0.00000 0.00000 0.00013 0.00013 -0.00020 D23 0.45604 0.00000 0.00000 0.00012 0.00012 0.45616 D24 -0.04863 0.00000 0.00000 0.00019 0.00019 -0.04843 D25 -1.75292 0.00000 0.00000 0.00006 0.00006 -1.75285 D26 1.83332 0.00000 0.00000 0.00014 0.00014 1.83346 D27 -0.35883 0.00000 0.00000 0.00019 0.00019 -0.35864 D28 0.04762 0.00000 0.00000 0.00022 0.00022 0.04784 D29 0.50399 0.00000 0.00000 0.00021 0.00021 0.50420 D30 -0.00068 0.00000 0.00000 0.00029 0.00029 -0.00039 D31 -2.25716 0.00000 0.00000 -0.00002 -0.00002 -2.25718 D32 1.32908 0.00000 0.00000 0.00006 0.00006 1.32914 D33 -0.86307 0.00000 0.00000 0.00011 0.00011 -0.86296 D34 -0.45662 0.00000 0.00000 0.00014 0.00014 -0.45648 D35 -0.00025 0.00000 0.00000 0.00013 0.00013 -0.00012 D36 -0.50492 0.00000 0.00000 0.00021 0.00021 -0.50471 D37 2.18971 0.00000 0.00000 -0.00020 -0.00020 2.18950 D38 -1.92241 0.00000 0.00000 -0.00020 -0.00020 -1.92261 D39 0.00025 0.00000 0.00000 -0.00013 -0.00013 0.00012 D40 2.17132 0.00000 0.00000 -0.00013 -0.00013 2.17119 D41 2.79819 0.00000 0.00000 -0.00001 -0.00001 2.79818 D42 -1.31393 0.00000 0.00000 -0.00001 -0.00001 -1.31394 D43 1.76601 0.00000 0.00000 -0.00005 -0.00005 1.76596 D44 -2.34611 0.00000 0.00000 -0.00005 -0.00005 -2.34616 D45 -1.01152 0.00000 0.00000 -0.00004 -0.00004 -1.01156 D46 -2.17082 0.00000 0.00000 -0.00011 -0.00011 -2.17093 D47 0.00025 0.00000 0.00000 -0.00013 -0.00013 0.00012 D48 1.92306 0.00000 0.00000 -0.00013 -0.00013 1.92293 D49 -2.18905 0.00000 0.00000 -0.00015 -0.00015 -2.18920 D50 2.34615 0.00000 0.00000 -0.00004 -0.00004 2.34611 D51 -1.76596 0.00000 0.00000 -0.00006 -0.00006 -1.76602 D52 1.31393 0.00000 0.00000 -0.00003 -0.00003 1.31390 D53 -2.79819 0.00000 0.00000 -0.00004 -0.00004 -2.79823 D54 1.01192 0.00000 0.00000 -0.00007 -0.00007 1.01185 D55 -1.97896 0.00000 0.00000 -0.00006 -0.00006 -1.97903 D56 2.71663 0.00000 0.00000 -0.00007 -0.00007 2.71656 D57 -0.01121 0.00000 0.00000 0.00000 0.00000 -0.01121 D58 0.98352 0.00000 0.00000 -0.00009 -0.00009 0.98343 D59 -0.60407 0.00000 0.00000 -0.00009 -0.00009 -0.60417 D60 2.95128 0.00000 0.00000 -0.00002 -0.00002 2.95125 D61 -0.00013 0.00000 0.00000 0.00007 0.00007 -0.00006 D62 -0.35324 0.00000 0.00000 0.00010 0.00010 -0.35314 D63 -2.23550 0.00000 0.00000 0.00019 0.00019 -2.23531 D64 0.72916 0.00000 0.00000 0.00016 0.00016 0.72932 D65 0.35286 0.00000 0.00000 0.00009 0.00009 0.35295 D66 -0.00026 0.00000 0.00000 0.00012 0.00012 -0.00014 D67 -1.88251 0.00000 0.00000 0.00021 0.00021 -1.88230 D68 1.08215 0.00000 0.00000 0.00018 0.00018 1.08233 D69 2.23516 0.00000 0.00000 0.00011 0.00011 2.23527 D70 1.88204 0.00000 0.00000 0.00014 0.00014 1.88218 D71 -0.00021 0.00000 0.00000 0.00023 0.00023 0.00002 D72 2.96445 0.00000 0.00000 0.00020 0.00020 2.96465 D73 -0.72951 0.00000 0.00000 0.00013 0.00013 -0.72938 D74 -1.08262 0.00000 0.00000 0.00016 0.00016 -1.08246 D75 -2.96488 0.00000 0.00000 0.00026 0.00026 -2.96462 D76 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00001 D77 -0.98365 0.00000 0.00000 -0.00010 -0.00010 -0.98375 D78 -2.95143 0.00000 0.00000 0.00015 0.00015 -2.95128 D79 0.60409 0.00000 0.00000 0.00007 0.00007 0.60416 D80 1.97883 0.00000 0.00000 -0.00013 -0.00013 1.97869 D81 0.01105 0.00000 0.00000 0.00011 0.00011 0.01117 D82 -2.71662 0.00000 0.00000 0.00004 0.00004 -2.71658 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000368 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy=-7.993016D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1002 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0996 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3829 -DE/DX = 0.0 ! ! R4 R(1,12) 2.7112 -DE/DX = 0.0 ! ! R5 R(1,14) 2.1192 -DE/DX = 0.0 ! ! R6 R(1,15) 2.5766 -DE/DX = 0.0 ! ! R7 R(1,16) 2.3686 -DE/DX = 0.0 ! ! R8 R(2,14) 2.3908 -DE/DX = 0.0 ! ! R9 R(3,12) 2.7648 -DE/DX = 0.0 ! ! R10 R(3,14) 2.402 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0996 -DE/DX = 0.0 ! ! R12 R(4,6) 1.1002 -DE/DX = 0.0 ! ! R13 R(4,7) 2.7113 -DE/DX = 0.0 ! ! R14 R(4,9) 2.1193 -DE/DX = 0.0 ! ! R15 R(4,10) 2.3688 -DE/DX = 0.0 ! ! R16 R(4,11) 2.5765 -DE/DX = 0.0 ! ! R17 R(5,7) 2.765 -DE/DX = 0.0 ! ! R18 R(5,9) 2.402 -DE/DX = 0.0 ! ! R19 R(6,9) 2.391 -DE/DX = 0.0 ! ! R20 R(7,8) 1.1018 -DE/DX = 0.0 ! ! R21 R(7,9) 1.3819 -DE/DX = 0.0 ! ! R22 R(7,12) 1.3975 -DE/DX = 0.0 ! ! R23 R(9,10) 1.1008 -DE/DX = 0.0 ! ! R24 R(9,11) 1.0989 -DE/DX = 0.0 ! ! R25 R(12,13) 1.1018 -DE/DX = 0.0 ! ! R26 R(12,14) 1.3819 -DE/DX = 0.0 ! ! R27 R(14,15) 1.0989 -DE/DX = 0.0 ! ! R28 R(14,16) 1.1008 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.2797 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9907 -DE/DX = 0.0 ! ! A3 A(2,1,12) 120.1919 -DE/DX = 0.0 ! ! A4 A(2,1,15) 79.0409 -DE/DX = 0.0 ! ! A5 A(2,1,16) 73.7531 -DE/DX = 0.0 ! ! A6 A(3,1,4) 120.0083 -DE/DX = 0.0 ! ! A7 A(3,1,15) 76.1737 -DE/DX = 0.0 ! ! A8 A(3,1,16) 117.8647 -DE/DX = 0.0 ! ! A9 A(4,1,12) 90.1604 -DE/DX = 0.0 ! ! A10 A(4,1,14) 109.9436 -DE/DX = 0.0 ! ! A11 A(4,1,15) 134.5268 -DE/DX = 0.0 ! ! A12 A(4,1,16) 98.6344 -DE/DX = 0.0 ! ! A13 A(12,1,15) 47.9708 -DE/DX = 0.0 ! ! A14 A(12,1,16) 49.9649 -DE/DX = 0.0 ! ! A15 A(15,1,16) 43.7474 -DE/DX = 0.0 ! ! A16 A(1,4,5) 120.0095 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.9918 -DE/DX = 0.0 ! ! A18 A(1,4,7) 90.1469 -DE/DX = 0.0 ! ! A19 A(1,4,9) 109.9398 -DE/DX = 0.0 ! ! A20 A(1,4,10) 98.6451 -DE/DX = 0.0 ! ! A21 A(1,4,11) 134.524 -DE/DX = 0.0 ! ! A22 A(5,4,6) 115.2809 -DE/DX = 0.0 ! ! A23 A(5,4,10) 117.8521 -DE/DX = 0.0 ! ! A24 A(5,4,11) 76.1546 -DE/DX = 0.0 ! ! A25 A(6,4,7) 120.192 -DE/DX = 0.0 ! ! A26 A(6,4,10) 73.7461 -DE/DX = 0.0 ! ! A27 A(6,4,11) 79.0552 -DE/DX = 0.0 ! ! A28 A(7,4,10) 49.9621 -DE/DX = 0.0 ! ! A29 A(7,4,11) 47.9705 -DE/DX = 0.0 ! ! A30 A(10,4,11) 43.7482 -DE/DX = 0.0 ! ! A31 A(4,7,8) 122.9385 -DE/DX = 0.0 ! ! A32 A(4,7,12) 89.8487 -DE/DX = 0.0 ! ! A33 A(5,7,8) 99.8448 -DE/DX = 0.0 ! ! A34 A(5,7,12) 101.327 -DE/DX = 0.0 ! ! A35 A(8,7,9) 119.6454 -DE/DX = 0.0 ! ! A36 A(8,7,12) 118.3921 -DE/DX = 0.0 ! ! A37 A(9,7,12) 121.185 -DE/DX = 0.0 ! ! A38 A(5,9,6) 45.6218 -DE/DX = 0.0 ! ! A39 A(5,9,10) 115.4552 -DE/DX = 0.0 ! ! A40 A(5,9,11) 84.7219 -DE/DX = 0.0 ! ! A41 A(6,9,7) 126.5581 -DE/DX = 0.0 ! ! A42 A(6,9,10) 72.6966 -DE/DX = 0.0 ! ! A43 A(6,9,11) 88.3456 -DE/DX = 0.0 ! ! A44 A(7,9,10) 121.2461 -DE/DX = 0.0 ! ! A45 A(7,9,11) 119.9997 -DE/DX = 0.0 ! ! A46 A(10,9,11) 114.7446 -DE/DX = 0.0 ! ! A47 A(1,12,7) 89.844 -DE/DX = 0.0 ! ! A48 A(1,12,13) 122.9447 -DE/DX = 0.0 ! ! A49 A(3,12,7) 101.3122 -DE/DX = 0.0 ! ! A50 A(3,12,13) 99.8501 -DE/DX = 0.0 ! ! A51 A(7,12,13) 118.3927 -DE/DX = 0.0 ! ! A52 A(7,12,14) 121.1842 -DE/DX = 0.0 ! ! A53 A(13,12,14) 119.6455 -DE/DX = 0.0 ! ! A54 A(2,14,3) 45.623 -DE/DX = 0.0 ! ! A55 A(2,14,12) 126.5611 -DE/DX = 0.0 ! ! A56 A(2,14,15) 88.3445 -DE/DX = 0.0 ! ! A57 A(2,14,16) 72.7017 -DE/DX = 0.0 ! ! A58 A(3,14,15) 84.7467 -DE/DX = 0.0 ! ! A59 A(3,14,16) 115.4524 -DE/DX = 0.0 ! ! A60 A(12,14,15) 119.9998 -DE/DX = 0.0 ! ! A61 A(12,14,16) 121.2455 -DE/DX = 0.0 ! ! A62 A(15,14,16) 114.742 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 154.5075 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0165 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -125.6172 -DE/DX = 0.0 ! ! D4 D(2,1,4,9) -102.3295 -DE/DX = 0.0 ! ! D5 D(2,1,4,10) -76.1814 -DE/DX = 0.0 ! ! D6 D(2,1,4,11) -105.0969 -DE/DX = 0.0 ! ! D7 D(3,1,4,5) -0.0077 -DE/DX = 0.0 ! ! D8 D(3,1,4,6) -154.5317 -DE/DX = 0.0 ! ! D9 D(3,1,4,7) 79.8677 -DE/DX = 0.0 ! ! D10 D(3,1,4,9) 103.1554 -DE/DX = 0.0 ! ! D11 D(3,1,4,10) 129.3035 -DE/DX = 0.0 ! ! D12 D(3,1,4,11) 100.3879 -DE/DX = 0.0 ! ! D13 D(12,1,4,5) -79.8828 -DE/DX = 0.0 ! ! D14 D(12,1,4,6) 125.5931 -DE/DX = 0.0 ! ! D15 D(12,1,4,7) -0.0075 -DE/DX = 0.0 ! ! D16 D(12,1,4,9) 23.2802 -DE/DX = 0.0 ! ! D17 D(12,1,4,10) 49.4283 -DE/DX = 0.0 ! ! D18 D(12,1,4,11) 20.5127 -DE/DX = 0.0 ! ! D19 D(14,1,4,5) -103.1818 -DE/DX = 0.0 ! ! D20 D(14,1,4,6) 102.2942 -DE/DX = 0.0 ! ! D21 D(14,1,4,7) -23.3065 -DE/DX = 0.0 ! ! D22 D(14,1,4,9) -0.0188 -DE/DX = 0.0 ! ! D23 D(14,1,4,10) 26.1293 -DE/DX = 0.0 ! ! D24 D(14,1,4,11) -2.7862 -DE/DX = 0.0 ! ! D25 D(15,1,4,5) -100.4347 -DE/DX = 0.0 ! ! D26 D(15,1,4,6) 105.0413 -DE/DX = 0.0 ! ! D27 D(15,1,4,7) -20.5593 -DE/DX = 0.0 ! ! D28 D(15,1,4,9) 2.7284 -DE/DX = 0.0 ! ! D29 D(15,1,4,10) 28.8765 -DE/DX = 0.0 ! ! D30 D(15,1,4,11) -0.0391 -DE/DX = 0.0 ! ! D31 D(16,1,4,5) -129.3256 -DE/DX = 0.0 ! ! D32 D(16,1,4,6) 76.1504 -DE/DX = 0.0 ! ! D33 D(16,1,4,7) -49.4502 -DE/DX = 0.0 ! ! D34 D(16,1,4,9) -26.1625 -DE/DX = 0.0 ! ! D35 D(16,1,4,10) -0.0144 -DE/DX = 0.0 ! ! D36 D(16,1,4,11) -28.93 -DE/DX = 0.0 ! ! D37 D(2,1,12,7) 125.4609 -DE/DX = 0.0 ! ! D38 D(2,1,12,13) -110.1461 -DE/DX = 0.0 ! ! D39 D(4,1,12,7) 0.0145 -DE/DX = 0.0 ! ! D40 D(4,1,12,13) 124.4075 -DE/DX = 0.0 ! ! D41 D(15,1,12,7) 160.3245 -DE/DX = 0.0 ! ! D42 D(15,1,12,13) -75.2826 -DE/DX = 0.0 ! ! D43 D(16,1,12,7) 101.185 -DE/DX = 0.0 ! ! D44 D(16,1,12,13) -134.4221 -DE/DX = 0.0 ! ! D45 D(1,3,12,14) -57.9557 -DE/DX = 0.0 ! ! D46 D(1,4,7,8) -124.3786 -DE/DX = 0.0 ! ! D47 D(1,4,7,12) 0.0145 -DE/DX = 0.0 ! ! D48 D(6,4,7,8) 110.1833 -DE/DX = 0.0 ! ! D49 D(6,4,7,12) -125.4235 -DE/DX = 0.0 ! ! D50 D(10,4,7,8) 134.4247 -DE/DX = 0.0 ! ! D51 D(10,4,7,12) -101.1821 -DE/DX = 0.0 ! ! D52 D(11,4,7,8) 75.2824 -DE/DX = 0.0 ! ! D53 D(11,4,7,12) -160.3244 -DE/DX = 0.0 ! ! D54 D(4,5,7,9) 57.9787 -DE/DX = 0.0 ! ! D55 D(8,7,9,6) -113.3863 -DE/DX = 0.0 ! ! D56 D(8,7,9,10) 155.6513 -DE/DX = 0.0 ! ! D57 D(8,7,9,11) -0.6422 -DE/DX = 0.0 ! ! D58 D(12,7,9,6) 56.3516 -DE/DX = 0.0 ! ! D59 D(12,7,9,10) -34.6108 -DE/DX = 0.0 ! ! D60 D(12,7,9,11) 169.0957 -DE/DX = 0.0 ! ! D61 D(4,7,12,1) -0.0074 -DE/DX = 0.0 ! ! D62 D(4,7,12,3) -20.2394 -DE/DX = 0.0 ! ! D63 D(4,7,12,13) -128.0846 -DE/DX = 0.0 ! ! D64 D(4,7,12,14) 41.778 -DE/DX = 0.0 ! ! D65 D(5,7,12,1) 20.2174 -DE/DX = 0.0 ! ! D66 D(5,7,12,3) -0.0147 -DE/DX = 0.0 ! ! D67 D(5,7,12,13) -107.8598 -DE/DX = 0.0 ! ! D68 D(5,7,12,14) 62.0028 -DE/DX = 0.0 ! ! D69 D(8,7,12,1) 128.0652 -DE/DX = 0.0 ! ! D70 D(8,7,12,3) 107.8332 -DE/DX = 0.0 ! ! D71 D(8,7,12,13) -0.012 -DE/DX = 0.0 ! ! D72 D(8,7,12,14) 169.8506 -DE/DX = 0.0 ! ! D73 D(9,7,12,1) -41.7978 -DE/DX = 0.0 ! ! D74 D(9,7,12,3) -62.0298 -DE/DX = 0.0 ! ! D75 D(9,7,12,13) -169.875 -DE/DX = 0.0 ! ! D76 D(9,7,12,14) -0.0124 -DE/DX = 0.0 ! ! D77 D(7,12,14,2) -56.359 -DE/DX = 0.0 ! ! D78 D(7,12,14,15) -169.1043 -DE/DX = 0.0 ! ! D79 D(7,12,14,16) 34.6119 -DE/DX = 0.0 ! ! D80 D(13,12,14,2) 113.3786 -DE/DX = 0.0 ! ! D81 D(13,12,14,15) 0.6333 -DE/DX = 0.0 ! ! D82 D(13,12,14,16) -155.6506 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.353828 -0.871924 -0.245287 2 1 0 1.817274 -1.490413 0.537763 3 1 0 1.135795 -1.393864 -1.188286 4 6 0 1.532357 0.499421 -0.239062 5 1 0 1.456446 1.068182 -1.177117 6 1 0 2.137563 0.971670 0.549081 7 6 0 -1.154827 0.856506 -0.292996 8 1 0 -1.664361 1.454460 -1.065577 9 6 0 -0.204608 1.450986 0.515242 10 1 0 0.032313 1.045831 1.510931 11 1 0 0.046872 2.511945 0.378613 12 6 0 -1.335133 -0.529271 -0.298929 13 1 0 -1.980025 -0.970396 -1.075832 14 6 0 -0.569371 -1.353904 0.503059 15 1 0 -0.597726 -2.442707 0.357305 16 1 0 -0.237564 -1.031275 1.501798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100217 0.000000 3 H 1.099639 1.858220 0.000000 4 C 1.382931 2.155011 2.154718 0.000000 5 H 2.154727 3.101196 2.482864 1.099635 0.000000 6 H 2.155017 2.482854 3.101247 1.100211 1.858223 7 C 3.046817 3.877057 3.333565 2.711342 2.764999 8 H 3.898001 4.833711 3.996109 3.437184 3.146600 9 C 2.898800 3.569361 3.576571 2.119316 2.402024 10 H 2.916931 3.250488 3.802046 2.368791 3.042080 11 H 3.680755 4.379328 4.346984 2.576517 2.547870 12 C 2.711237 3.400224 2.764772 3.047014 3.334064 13 H 3.437161 4.158556 3.146475 3.898380 3.996923 14 C 2.119203 2.390797 2.402048 2.898761 3.576790 15 H 2.576633 2.602240 2.548336 3.680899 4.347460 16 H 2.368592 2.315713 3.042061 2.916547 3.801838 6 7 8 9 10 6 H 0.000000 7 C 3.400321 0.000000 8 H 4.158706 1.101842 0.000000 9 C 2.390952 1.381872 2.151716 0.000000 10 H 2.315757 2.167786 3.111924 1.100762 0.000000 11 H 2.602401 2.153048 2.476344 1.098883 1.852524 12 C 3.877056 1.397470 2.152052 2.421235 2.761603 13 H 4.833890 2.152058 2.445338 3.398045 3.847859 14 C 3.569020 2.421234 3.398019 2.828535 2.671434 15 H 4.379104 3.408527 4.283715 3.916673 3.727962 16 H 3.249721 2.761589 3.847863 2.671329 2.094586 11 12 13 14 15 11 H 0.000000 12 C 3.408518 0.000000 13 H 4.283739 1.101841 0.000000 14 C 3.916636 1.381882 2.151725 0.000000 15 H 4.996452 2.153056 2.476354 1.098881 0.000000 16 H 3.727849 2.167784 3.111921 1.100757 1.852490 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 1.455770 -0.691776 -0.252213 2 1 0 2.000565 -1.242036 0.529381 3 1 0 1.300098 -1.241525 -1.191760 4 6 0 1.456212 0.691155 -0.251979 5 1 0 1.301019 1.241339 -1.191346 6 1 0 2.001124 1.240817 0.529946 7 6 0 -1.254896 0.698978 -0.286712 8 1 0 -1.842675 1.222986 -1.057417 9 6 0 -0.383456 1.414370 0.512274 10 1 0 -0.089262 1.047414 1.507498 11 1 0 -0.271705 2.498278 0.370154 12 6 0 -1.255240 -0.698492 -0.286592 13 1 0 -1.843435 -1.222351 -1.057081 14 6 0 -0.383967 -1.414165 0.512339 15 1 0 -0.272874 -2.498174 0.370485 16 1 0 -0.089403 -1.047172 1.507434 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763446 3.8583851 2.4541506 ********************************************************************** 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 -1.17079 -1.10551 -0.89141 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46890 -0.45568 -0.43861 -0.42476 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 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20546 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212127 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.895374 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.891996 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212158 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.891990 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895377 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.165126 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878540 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.169143 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890069 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897612 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165125 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.878540 0.000000 0.000000 0.000000 14 C 0.000000 4.169137 0.000000 0.000000 15 H 0.000000 0.000000 0.897613 0.000000 16 H 0.000000 0.000000 0.000000 0.890076 Mulliken atomic charges: 1 1 C -0.212127 2 H 0.104626 3 H 0.108004 4 C -0.212158 5 H 0.108010 6 H 0.104623 7 C -0.165126 8 H 0.121460 9 C -0.169143 10 H 0.109931 11 H 0.102388 12 C -0.165125 13 H 0.121460 14 C -0.169137 15 H 0.102387 16 H 0.109924 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000504 4 C 0.000475 7 C -0.043666 9 C 0.043176 12 C -0.043664 14 C 0.043174 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5460 Y= -0.0002 Z= 0.1266 Tot= 0.5604 N-N= 1.421996524928D+02 E-N=-2.403670139332D+02 KE=-2.140085900765D+01 1|1|UNPC-LIBWS-SK248|FTS|RAM1|ZDO|C6H10|SE408|21-Mar-2011|0||# opt=(ca lcfc,ts,modredundant) freq am1 geom=connectivity||Title Card Required| |0,1|C,1.353828235,-0.8719243538,-0.2452868793|H,1.817273971,-1.490412 5677,0.5377633486|H,1.135795152,-1.3938638064,-1.1882856156|C,1.532356 9412,0.4994205607,-0.2390624092|H,1.4564458552,1.0681822239,-1.1771165 302|H,2.1375626706,0.97166972,0.5490810298|C,-1.154826671,0.8565059137 ,-0.2929960325|H,-1.6643612838,1.4544602474,-1.0655769833|C,-0.2046081 895,1.4509856907,0.5152424958|H,0.0323133664,1.0458312939,1.5109306092 |H,0.0468723768,2.5119450105,0.37861278|C,-1.3351334779,-0.5292710483, -0.2989290577|H,-1.9800248393,-0.970395938,-1.0758322949|C,-0.56937090 78,-1.3539044638,0.5030585512|H,-0.5977260548,-2.4427066943,0.35730467 22|H,-0.2375638941,-1.0312753484,1.5017980659||Version=IA32W-G09RevB.0 1|State=1-A|HF=0.1116547|RMSD=2.585e-009|RMSF=8.345e-006|Dipole=0.2126 148,-0.0279031,0.0513265|PG=C01 [X(C6H10)]||@ THE THINKER DIES, BUT HIS THOUGHTS ARE BEYOND THE REACH OF DESTRUCTION. MEN ARE MORTAL; BUT IDEAS ARE IMMORTAL. -- WALTER LIPPMANN Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 21 21:41:42 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=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; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: \\icfs16.cc.ic.ac.uk\se408\Desktop\Module 3\Diels_Alder\2\Transition State\Diels1Transi.chk Charge = 0 Multiplicity = 1 C,0,1.353828235,-0.8719243538,-0.2452868793 H,0,1.817273971,-1.4904125677,0.5377633486 H,0,1.135795152,-1.3938638064,-1.1882856156 C,0,1.5323569412,0.4994205607,-0.2390624092 H,0,1.4564458552,1.0681822239,-1.1771165302 H,0,2.1375626706,0.97166972,0.5490810298 C,0,-1.154826671,0.8565059137,-0.2929960325 H,0,-1.6643612838,1.4544602474,-1.0655769833 C,0,-0.2046081895,1.4509856907,0.5152424958 H,0,0.0323133664,1.0458312939,1.5109306092 H,0,0.0468723768,2.5119450105,0.37861278 C,0,-1.3351334779,-0.5292710483,-0.2989290577 H,0,-1.9800248393,-0.970395938,-1.0758322949 C,0,-0.5693709078,-1.3539044638,0.5030585512 H,0,-0.5977260548,-2.4427066943,0.3573046722 H,0,-0.2375638941,-1.0312753484,1.5017980659 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1002 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0996 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3829 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.7112 calculate D2E/DX2 analytically ! ! R5 R(1,14) 2.1192 calculate D2E/DX2 analytically ! ! R6 R(1,15) 2.5766 calculate D2E/DX2 analytically ! ! R7 R(1,16) 2.3686 calculate D2E/DX2 analytically ! ! R8 R(2,14) 2.3908 calculate D2E/DX2 analytically ! ! R9 R(3,12) 2.7648 calculate D2E/DX2 analytically ! ! R10 R(3,14) 2.402 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0996 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.1002 calculate D2E/DX2 analytically ! ! R13 R(4,7) 2.7113 calculate D2E/DX2 analytically ! ! R14 R(4,9) 2.1193 calculate D2E/DX2 analytically ! ! R15 R(4,10) 2.3688 calculate D2E/DX2 analytically ! ! R16 R(4,11) 2.5765 calculate D2E/DX2 analytically ! ! R17 R(5,7) 2.765 calculate D2E/DX2 analytically ! ! R18 R(5,9) 2.402 calculate D2E/DX2 analytically ! ! R19 R(6,9) 2.391 calculate D2E/DX2 analytically ! ! R20 R(7,8) 1.1018 calculate D2E/DX2 analytically ! ! R21 R(7,9) 1.3819 calculate D2E/DX2 analytically ! ! R22 R(7,12) 1.3975 calculate D2E/DX2 analytically ! ! R23 R(9,10) 1.1008 calculate D2E/DX2 analytically ! ! R24 R(9,11) 1.0989 calculate D2E/DX2 analytically ! ! R25 R(12,13) 1.1018 calculate D2E/DX2 analytically ! ! R26 R(12,14) 1.3819 calculate D2E/DX2 analytically ! ! R27 R(14,15) 1.0989 calculate D2E/DX2 analytically ! ! R28 R(14,16) 1.1008 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.2797 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.9907 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 120.1919 calculate D2E/DX2 analytically ! ! A4 A(2,1,15) 79.0409 calculate D2E/DX2 analytically ! ! A5 A(2,1,16) 73.7531 calculate D2E/DX2 analytically ! ! A6 A(3,1,4) 120.0083 calculate D2E/DX2 analytically ! ! A7 A(3,1,15) 76.1737 calculate D2E/DX2 analytically ! ! A8 A(3,1,16) 117.8647 calculate D2E/DX2 analytically ! ! A9 A(4,1,12) 90.1604 calculate D2E/DX2 analytically ! ! A10 A(4,1,14) 109.9436 calculate D2E/DX2 analytically ! ! A11 A(4,1,15) 134.5268 calculate D2E/DX2 analytically ! ! A12 A(4,1,16) 98.6344 calculate D2E/DX2 analytically ! ! A13 A(12,1,15) 47.9708 calculate D2E/DX2 analytically ! ! A14 A(12,1,16) 49.9649 calculate D2E/DX2 analytically ! ! A15 A(15,1,16) 43.7474 calculate D2E/DX2 analytically ! ! A16 A(1,4,5) 120.0095 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.9918 calculate D2E/DX2 analytically ! ! A18 A(1,4,7) 90.1469 calculate D2E/DX2 analytically ! ! A19 A(1,4,9) 109.9398 calculate D2E/DX2 analytically ! ! A20 A(1,4,10) 98.6451 calculate D2E/DX2 analytically ! ! A21 A(1,4,11) 134.524 calculate D2E/DX2 analytically ! ! A22 A(5,4,6) 115.2809 calculate D2E/DX2 analytically ! ! A23 A(5,4,10) 117.8521 calculate D2E/DX2 analytically ! ! A24 A(5,4,11) 76.1546 calculate D2E/DX2 analytically ! ! A25 A(6,4,7) 120.192 calculate D2E/DX2 analytically ! ! A26 A(6,4,10) 73.7461 calculate D2E/DX2 analytically ! ! A27 A(6,4,11) 79.0552 calculate D2E/DX2 analytically ! ! A28 A(7,4,10) 49.9621 calculate D2E/DX2 analytically ! ! A29 A(7,4,11) 47.9705 calculate D2E/DX2 analytically ! ! A30 A(10,4,11) 43.7482 calculate D2E/DX2 analytically ! ! A31 A(4,7,8) 122.9385 calculate D2E/DX2 analytically ! ! A32 A(4,7,12) 89.8487 calculate D2E/DX2 analytically ! ! A33 A(5,7,8) 99.8448 calculate D2E/DX2 analytically ! ! A34 A(5,7,12) 101.327 calculate D2E/DX2 analytically ! ! A35 A(8,7,9) 119.6454 calculate D2E/DX2 analytically ! ! A36 A(8,7,12) 118.3921 calculate D2E/DX2 analytically ! ! A37 A(9,7,12) 121.185 calculate D2E/DX2 analytically ! ! A38 A(5,9,6) 45.6218 calculate D2E/DX2 analytically ! ! A39 A(5,9,10) 115.4552 calculate D2E/DX2 analytically ! ! A40 A(5,9,11) 84.7219 calculate D2E/DX2 analytically ! ! A41 A(6,9,7) 126.5581 calculate D2E/DX2 analytically ! ! A42 A(6,9,10) 72.6966 calculate D2E/DX2 analytically ! ! A43 A(6,9,11) 88.3456 calculate D2E/DX2 analytically ! ! A44 A(7,9,10) 121.2461 calculate D2E/DX2 analytically ! ! A45 A(7,9,11) 119.9997 calculate D2E/DX2 analytically ! ! A46 A(10,9,11) 114.7446 calculate D2E/DX2 analytically ! ! A47 A(1,12,7) 89.844 calculate D2E/DX2 analytically ! ! A48 A(1,12,13) 122.9447 calculate D2E/DX2 analytically ! ! A49 A(3,12,7) 101.3122 calculate D2E/DX2 analytically ! ! A50 A(3,12,13) 99.8501 calculate D2E/DX2 analytically ! ! A51 A(7,12,13) 118.3927 calculate D2E/DX2 analytically ! ! A52 A(7,12,14) 121.1842 calculate D2E/DX2 analytically ! ! A53 A(13,12,14) 119.6455 calculate D2E/DX2 analytically ! ! A54 A(2,14,3) 45.623 calculate D2E/DX2 analytically ! ! A55 A(2,14,12) 126.5611 calculate D2E/DX2 analytically ! ! A56 A(2,14,15) 88.3445 calculate D2E/DX2 analytically ! ! A57 A(2,14,16) 72.7017 calculate D2E/DX2 analytically ! ! A58 A(3,14,15) 84.7467 calculate D2E/DX2 analytically ! ! A59 A(3,14,16) 115.4524 calculate D2E/DX2 analytically ! ! A60 A(12,14,15) 119.9998 calculate D2E/DX2 analytically ! ! A61 A(12,14,16) 121.2455 calculate D2E/DX2 analytically ! ! A62 A(15,14,16) 114.742 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 154.5075 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.0165 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,7) -125.6172 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,9) -102.3295 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,10) -76.1814 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,11) -105.0969 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,5) -0.0077 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,6) -154.5317 calculate D2E/DX2 analytically ! ! D9 D(3,1,4,7) 79.8677 calculate D2E/DX2 analytically ! ! D10 D(3,1,4,9) 103.1554 calculate D2E/DX2 analytically ! ! D11 D(3,1,4,10) 129.3035 calculate D2E/DX2 analytically ! ! D12 D(3,1,4,11) 100.3879 calculate D2E/DX2 analytically ! ! D13 D(12,1,4,5) -79.8828 calculate D2E/DX2 analytically ! ! D14 D(12,1,4,6) 125.5931 calculate D2E/DX2 analytically ! ! D15 D(12,1,4,7) -0.0075 calculate D2E/DX2 analytically ! ! D16 D(12,1,4,9) 23.2802 calculate D2E/DX2 analytically ! ! D17 D(12,1,4,10) 49.4283 calculate D2E/DX2 analytically ! ! D18 D(12,1,4,11) 20.5127 calculate D2E/DX2 analytically ! ! D19 D(14,1,4,5) -103.1818 calculate D2E/DX2 analytically ! ! D20 D(14,1,4,6) 102.2942 calculate D2E/DX2 analytically ! ! D21 D(14,1,4,7) -23.3065 calculate D2E/DX2 analytically ! ! D22 D(14,1,4,9) -0.0188 calculate D2E/DX2 analytically ! ! D23 D(14,1,4,10) 26.1293 calculate D2E/DX2 analytically ! ! D24 D(14,1,4,11) -2.7862 calculate D2E/DX2 analytically ! ! D25 D(15,1,4,5) -100.4347 calculate D2E/DX2 analytically ! ! D26 D(15,1,4,6) 105.0413 calculate D2E/DX2 analytically ! ! D27 D(15,1,4,7) -20.5593 calculate D2E/DX2 analytically ! ! D28 D(15,1,4,9) 2.7284 calculate D2E/DX2 analytically ! ! D29 D(15,1,4,10) 28.8765 calculate D2E/DX2 analytically ! ! D30 D(15,1,4,11) -0.0391 calculate D2E/DX2 analytically ! ! D31 D(16,1,4,5) -129.3256 calculate D2E/DX2 analytically ! ! D32 D(16,1,4,6) 76.1504 calculate D2E/DX2 analytically ! ! D33 D(16,1,4,7) -49.4502 calculate D2E/DX2 analytically ! ! D34 D(16,1,4,9) -26.1625 calculate D2E/DX2 analytically ! ! D35 D(16,1,4,10) -0.0144 calculate D2E/DX2 analytically ! ! D36 D(16,1,4,11) -28.93 calculate D2E/DX2 analytically ! ! D37 D(2,1,12,7) 125.4609 calculate D2E/DX2 analytically ! ! D38 D(2,1,12,13) -110.1461 calculate D2E/DX2 analytically ! ! D39 D(4,1,12,7) 0.0145 calculate D2E/DX2 analytically ! ! D40 D(4,1,12,13) 124.4075 calculate D2E/DX2 analytically ! ! D41 D(15,1,12,7) 160.3245 calculate D2E/DX2 analytically ! ! D42 D(15,1,12,13) -75.2826 calculate D2E/DX2 analytically ! ! D43 D(16,1,12,7) 101.185 calculate D2E/DX2 analytically ! ! D44 D(16,1,12,13) -134.4221 calculate D2E/DX2 analytically ! ! D45 D(1,3,12,14) -57.9557 calculate D2E/DX2 analytically ! ! D46 D(1,4,7,8) -124.3786 calculate D2E/DX2 analytically ! ! D47 D(1,4,7,12) 0.0145 calculate D2E/DX2 analytically ! ! D48 D(6,4,7,8) 110.1833 calculate D2E/DX2 analytically ! ! D49 D(6,4,7,12) -125.4235 calculate D2E/DX2 analytically ! ! D50 D(10,4,7,8) 134.4247 calculate D2E/DX2 analytically ! ! D51 D(10,4,7,12) -101.1821 calculate D2E/DX2 analytically ! ! D52 D(11,4,7,8) 75.2824 calculate D2E/DX2 analytically ! ! D53 D(11,4,7,12) -160.3244 calculate D2E/DX2 analytically ! ! D54 D(4,5,7,9) 57.9787 calculate D2E/DX2 analytically ! ! D55 D(8,7,9,6) -113.3863 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,10) 155.6513 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,11) -0.6422 calculate D2E/DX2 analytically ! ! D58 D(12,7,9,6) 56.3516 calculate D2E/DX2 analytically ! ! D59 D(12,7,9,10) -34.6108 calculate D2E/DX2 analytically ! ! D60 D(12,7,9,11) 169.0957 calculate D2E/DX2 analytically ! ! D61 D(4,7,12,1) -0.0074 calculate D2E/DX2 analytically ! ! D62 D(4,7,12,3) -20.2394 calculate D2E/DX2 analytically ! ! D63 D(4,7,12,13) -128.0846 calculate D2E/DX2 analytically ! ! D64 D(4,7,12,14) 41.778 calculate D2E/DX2 analytically ! ! D65 D(5,7,12,1) 20.2174 calculate D2E/DX2 analytically ! ! D66 D(5,7,12,3) -0.0147 calculate D2E/DX2 analytically ! ! D67 D(5,7,12,13) -107.8598 calculate D2E/DX2 analytically ! ! D68 D(5,7,12,14) 62.0028 calculate D2E/DX2 analytically ! ! D69 D(8,7,12,1) 128.0652 calculate D2E/DX2 analytically ! ! D70 D(8,7,12,3) 107.8332 calculate D2E/DX2 analytically ! ! D71 D(8,7,12,13) -0.012 calculate D2E/DX2 analytically ! ! D72 D(8,7,12,14) 169.8506 calculate D2E/DX2 analytically ! ! D73 D(9,7,12,1) -41.7978 calculate D2E/DX2 analytically ! ! D74 D(9,7,12,3) -62.0298 calculate D2E/DX2 analytically ! ! D75 D(9,7,12,13) -169.875 calculate D2E/DX2 analytically ! ! D76 D(9,7,12,14) -0.0124 calculate D2E/DX2 analytically ! ! D77 D(7,12,14,2) -56.359 calculate D2E/DX2 analytically ! ! D78 D(7,12,14,15) -169.1043 calculate D2E/DX2 analytically ! ! D79 D(7,12,14,16) 34.6119 calculate D2E/DX2 analytically ! ! D80 D(13,12,14,2) 113.3786 calculate D2E/DX2 analytically ! ! D81 D(13,12,14,15) 0.6333 calculate D2E/DX2 analytically ! ! D82 D(13,12,14,16) -155.6506 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 1.353828 -0.871924 -0.245287 2 1 0 1.817274 -1.490413 0.537763 3 1 0 1.135795 -1.393864 -1.188286 4 6 0 1.532357 0.499421 -0.239062 5 1 0 1.456446 1.068182 -1.177117 6 1 0 2.137563 0.971670 0.549081 7 6 0 -1.154827 0.856506 -0.292996 8 1 0 -1.664361 1.454460 -1.065577 9 6 0 -0.204608 1.450986 0.515242 10 1 0 0.032313 1.045831 1.510931 11 1 0 0.046872 2.511945 0.378613 12 6 0 -1.335133 -0.529271 -0.298929 13 1 0 -1.980025 -0.970396 -1.075832 14 6 0 -0.569371 -1.353904 0.503059 15 1 0 -0.597726 -2.442707 0.357305 16 1 0 -0.237564 -1.031275 1.501798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100217 0.000000 3 H 1.099639 1.858220 0.000000 4 C 1.382931 2.155011 2.154718 0.000000 5 H 2.154727 3.101196 2.482864 1.099635 0.000000 6 H 2.155017 2.482854 3.101247 1.100211 1.858223 7 C 3.046817 3.877057 3.333565 2.711342 2.764999 8 H 3.898001 4.833711 3.996109 3.437184 3.146600 9 C 2.898800 3.569361 3.576571 2.119316 2.402024 10 H 2.916931 3.250488 3.802046 2.368791 3.042080 11 H 3.680755 4.379328 4.346984 2.576517 2.547870 12 C 2.711237 3.400224 2.764772 3.047014 3.334064 13 H 3.437161 4.158556 3.146475 3.898380 3.996923 14 C 2.119203 2.390797 2.402048 2.898761 3.576790 15 H 2.576633 2.602240 2.548336 3.680899 4.347460 16 H 2.368592 2.315713 3.042061 2.916547 3.801838 6 7 8 9 10 6 H 0.000000 7 C 3.400321 0.000000 8 H 4.158706 1.101842 0.000000 9 C 2.390952 1.381872 2.151716 0.000000 10 H 2.315757 2.167786 3.111924 1.100762 0.000000 11 H 2.602401 2.153048 2.476344 1.098883 1.852524 12 C 3.877056 1.397470 2.152052 2.421235 2.761603 13 H 4.833890 2.152058 2.445338 3.398045 3.847859 14 C 3.569020 2.421234 3.398019 2.828535 2.671434 15 H 4.379104 3.408527 4.283715 3.916673 3.727962 16 H 3.249721 2.761589 3.847863 2.671329 2.094586 11 12 13 14 15 11 H 0.000000 12 C 3.408518 0.000000 13 H 4.283739 1.101841 0.000000 14 C 3.916636 1.381882 2.151725 0.000000 15 H 4.996452 2.153056 2.476354 1.098881 0.000000 16 H 3.727849 2.167784 3.111921 1.100757 1.852490 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 1.455770 -0.691776 -0.252213 2 1 0 2.000565 -1.242036 0.529381 3 1 0 1.300098 -1.241525 -1.191760 4 6 0 1.456212 0.691155 -0.251979 5 1 0 1.301019 1.241339 -1.191346 6 1 0 2.001124 1.240817 0.529946 7 6 0 -1.254896 0.698978 -0.286712 8 1 0 -1.842675 1.222986 -1.057417 9 6 0 -0.383456 1.414370 0.512274 10 1 0 -0.089262 1.047414 1.507498 11 1 0 -0.271705 2.498278 0.370154 12 6 0 -1.255240 -0.698492 -0.286592 13 1 0 -1.843435 -1.222351 -1.057081 14 6 0 -0.383967 -1.414165 0.512339 15 1 0 -0.272874 -2.498174 0.370485 16 1 0 -0.089403 -1.047172 1.507434 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763446 3.8583851 2.4541506 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1996524928 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: \\icfs16.cc.ic.ac.uk\se408\Desktop\Module 3\Diels_Alder\2\Transition State\Diels1Transi.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.111654653899 A.U. after 2 cycles Convg = 0.5724D-09 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 LinEq1: Iter= 8 NonCon= 15 RMS=2.95D-08 Max=2.12D-07 LinEq1: Iter= 9 NonCon= 0 RMS=4.53D-09 Max=3.80D-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 -1.17079 -1.10551 -0.89141 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46890 -0.45568 -0.43861 -0.42476 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 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20546 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212127 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.895374 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.891996 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212158 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.891990 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895377 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.165126 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878540 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.169143 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890069 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897612 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165125 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.878540 0.000000 0.000000 0.000000 14 C 0.000000 4.169137 0.000000 0.000000 15 H 0.000000 0.000000 0.897613 0.000000 16 H 0.000000 0.000000 0.000000 0.890076 Mulliken atomic charges: 1 1 C -0.212127 2 H 0.104626 3 H 0.108004 4 C -0.212158 5 H 0.108010 6 H 0.104623 7 C -0.165126 8 H 0.121460 9 C -0.169143 10 H 0.109931 11 H 0.102388 12 C -0.165125 13 H 0.121460 14 C -0.169137 15 H 0.102387 16 H 0.109924 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000504 4 C 0.000475 7 C -0.043666 9 C 0.043176 12 C -0.043664 14 C 0.043174 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.129072 2 H 0.064638 3 H 0.052425 4 C -0.129112 5 H 0.052444 6 H 0.064631 7 C -0.168955 8 H 0.101523 9 C -0.032810 10 H 0.044903 11 H 0.067335 12 C -0.168934 13 H 0.101532 14 C -0.032815 15 H 0.067343 16 H 0.044886 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.012009 2 H 0.000000 3 H 0.000000 4 C -0.012037 5 H 0.000000 6 H 0.000000 7 C -0.067431 8 H 0.000000 9 C 0.079428 10 H 0.000000 11 H 0.000000 12 C -0.067402 13 H 0.000000 14 C 0.079413 15 H 0.000000 16 H 0.000000 Sum of APT charges= -0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5460 Y= -0.0002 Z= 0.1266 Tot= 0.5604 N-N= 1.421996524928D+02 E-N=-2.403670139313D+02 KE=-2.140085900791D+01 Exact polarizability: 66.763 0.003 74.363 8.393 -0.002 41.026 Approx polarizability: 55.348 0.004 63.272 7.302 -0.001 28.362 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 --- -956.2497 -1.4353 -0.0685 -0.0032 0.0250 2.1231 Low frequencies --- 3.5101 147.2852 246.6087 ****** 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 -- -956.2497 147.2852 246.6087 Red. masses -- 6.2254 1.9527 4.8559 Frc consts -- 3.3540 0.0250 0.1740 IR Inten -- 5.6297 0.2692 0.3402 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.13 -0.12 0.06 0.02 0.17 -0.03 0.23 -0.03 2 1 -0.21 -0.06 0.09 0.02 0.26 0.37 -0.14 0.15 -0.03 3 1 -0.22 -0.06 0.09 0.21 -0.23 0.29 -0.19 0.27 -0.02 4 6 0.29 -0.13 -0.12 -0.06 0.02 -0.17 0.03 0.23 0.03 5 1 -0.22 0.06 0.09 -0.21 -0.23 -0.29 0.20 0.27 0.02 6 1 -0.21 0.06 0.09 -0.02 0.26 -0.37 0.14 0.15 0.03 7 6 0.03 0.09 0.04 0.00 0.02 0.05 0.12 -0.08 -0.05 8 1 0.12 -0.05 -0.13 -0.02 0.08 0.11 0.22 -0.03 -0.09 9 6 -0.31 0.09 0.08 0.05 -0.04 0.06 0.25 -0.16 -0.09 10 1 0.27 -0.08 -0.16 0.11 -0.12 0.02 0.07 -0.14 -0.02 11 1 -0.08 0.05 0.05 0.04 -0.03 0.14 0.25 -0.15 -0.06 12 6 0.03 -0.09 0.04 0.00 0.02 -0.05 -0.12 -0.08 0.05 13 1 0.12 0.05 -0.13 0.02 0.08 -0.11 -0.22 -0.03 0.09 14 6 -0.31 -0.09 0.08 -0.05 -0.04 -0.06 -0.25 -0.16 0.09 15 1 -0.08 -0.05 0.05 -0.04 -0.03 -0.14 -0.25 -0.15 0.06 16 1 0.27 0.08 -0.16 -0.11 -0.12 -0.02 -0.07 -0.14 0.02 4 5 6 A A A Frequencies -- 272.4267 389.6522 422.1160 Red. masses -- 2.8226 2.8256 2.0646 Frc consts -- 0.1234 0.2528 0.2167 IR Inten -- 0.4650 0.0432 2.4974 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.07 -0.09 0.00 0.02 -0.12 0.02 0.02 2 1 0.03 0.01 0.14 -0.07 0.01 0.01 -0.17 -0.04 0.02 3 1 0.25 0.00 0.06 -0.05 0.01 0.00 -0.20 0.05 0.02 4 6 0.13 0.00 0.07 -0.09 0.00 0.02 0.12 0.02 -0.02 5 1 0.25 0.00 0.06 -0.05 -0.01 0.00 0.20 0.05 -0.02 6 1 0.03 -0.01 0.14 -0.07 -0.01 0.01 0.17 -0.04 -0.02 7 6 -0.17 0.00 0.08 0.10 0.00 0.06 -0.11 -0.03 0.12 8 1 -0.38 -0.02 0.23 0.11 -0.12 -0.04 -0.39 0.00 0.35 9 6 0.03 0.03 -0.16 -0.01 0.24 -0.05 0.04 0.00 -0.05 10 1 0.12 0.12 -0.14 0.01 0.47 0.02 0.28 0.02 -0.12 11 1 0.05 0.01 -0.29 -0.08 0.21 -0.33 -0.09 0.01 -0.07 12 6 -0.17 0.00 0.08 0.10 0.00 0.06 0.11 -0.03 -0.12 13 1 -0.38 0.02 0.23 0.11 0.12 -0.04 0.39 0.00 -0.35 14 6 0.03 -0.03 -0.16 -0.01 -0.24 -0.05 -0.04 0.00 0.05 15 1 0.05 -0.01 -0.29 -0.08 -0.21 -0.33 0.09 0.01 0.07 16 1 0.12 -0.12 -0.14 0.01 -0.47 0.02 -0.28 0.02 0.12 7 8 9 A A A Frequencies -- 506.0352 629.6275 685.4646 Red. masses -- 3.5553 2.0822 1.0990 Frc consts -- 0.5364 0.4863 0.3042 IR Inten -- 0.8483 0.5525 1.2972 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.04 -0.11 -0.01 0.00 0.01 -0.02 0.00 -0.05 2 1 0.24 -0.03 -0.11 -0.03 0.01 0.03 -0.38 0.11 0.29 3 1 0.24 -0.02 -0.10 0.03 -0.01 0.00 0.48 -0.11 -0.06 4 6 -0.26 -0.04 0.11 0.01 0.00 -0.01 -0.02 0.00 -0.05 5 1 -0.24 -0.02 0.10 -0.03 -0.01 0.00 0.48 0.11 -0.06 6 1 -0.24 -0.03 0.11 0.03 0.01 -0.03 -0.38 -0.11 0.29 7 6 -0.07 0.02 0.09 0.11 -0.11 0.12 0.01 0.00 0.02 8 1 -0.25 0.07 0.25 0.24 -0.03 0.06 0.03 0.00 0.00 9 6 0.13 0.00 -0.08 0.02 0.07 0.07 0.00 0.00 0.01 10 1 0.02 0.18 0.02 0.08 0.48 0.19 -0.01 -0.03 0.01 11 1 0.15 -0.01 -0.24 -0.13 0.05 -0.31 0.00 0.00 0.05 12 6 0.07 0.02 -0.09 -0.11 -0.11 -0.12 0.01 0.00 0.02 13 1 0.25 0.06 -0.25 -0.24 -0.03 -0.06 0.03 0.00 0.00 14 6 -0.13 0.00 0.08 -0.01 0.07 -0.07 0.00 0.00 0.01 15 1 -0.15 -0.01 0.24 0.13 0.05 0.31 0.00 0.00 0.05 16 1 -0.02 0.18 -0.02 -0.08 0.48 -0.19 -0.01 0.03 0.01 10 11 12 A A A Frequencies -- 729.4708 816.7449 876.3370 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2698 0.3664 0.3670 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.04 -0.01 -0.02 -0.01 0.00 -0.02 2 1 0.00 0.02 0.02 0.04 -0.03 -0.04 0.23 0.42 0.13 3 1 0.01 -0.01 0.02 0.04 0.02 -0.03 -0.09 -0.42 0.26 4 6 -0.02 0.00 0.02 -0.04 -0.01 0.02 -0.01 0.00 -0.02 5 1 0.01 0.01 0.02 -0.04 0.02 0.04 -0.09 0.42 0.26 6 1 0.00 -0.02 0.02 -0.04 -0.03 0.04 0.23 -0.42 0.13 7 6 0.05 0.00 -0.04 0.07 -0.02 -0.02 -0.01 0.00 0.00 8 1 -0.31 0.03 0.26 -0.04 -0.01 0.07 0.03 0.00 -0.03 9 6 0.00 0.03 -0.02 0.02 0.04 -0.03 0.00 0.00 0.00 10 1 0.25 -0.14 -0.15 0.36 -0.12 -0.18 0.04 0.01 -0.01 11 1 -0.35 0.11 0.30 -0.44 0.13 0.30 0.01 0.00 -0.02 12 6 0.05 0.00 -0.04 -0.07 -0.02 0.02 -0.01 0.00 0.00 13 1 -0.31 -0.03 0.26 0.04 -0.01 -0.07 0.03 0.00 -0.03 14 6 0.00 -0.03 -0.02 -0.02 0.04 0.03 0.00 0.00 0.00 15 1 -0.35 -0.11 0.30 0.44 0.13 -0.30 0.01 0.00 -0.02 16 1 0.25 0.14 -0.15 -0.36 -0.12 0.18 0.04 -0.01 -0.01 13 14 15 A A A Frequencies -- 916.1881 923.2185 938.4768 Red. masses -- 1.2150 1.1523 1.0718 Frc consts -- 0.6009 0.5786 0.5562 IR Inten -- 2.2329 29.2711 0.9499 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.02 0.00 -0.05 2 1 0.29 0.05 -0.13 0.08 -0.01 -0.05 -0.42 -0.03 0.22 3 1 0.27 0.00 -0.09 0.09 0.04 -0.03 0.49 0.04 -0.14 4 6 0.05 0.04 -0.03 0.00 0.01 0.01 0.02 0.00 0.05 5 1 0.27 0.00 -0.09 0.09 -0.04 -0.03 -0.49 0.04 0.14 6 1 0.28 -0.05 -0.13 0.08 0.01 -0.05 0.42 -0.03 -0.22 7 6 -0.01 -0.03 -0.02 -0.05 -0.01 0.05 -0.01 0.00 -0.01 8 1 -0.08 0.02 0.06 0.38 -0.05 -0.32 -0.01 -0.02 -0.03 9 6 -0.03 0.01 0.04 0.02 -0.01 -0.03 0.00 0.00 -0.01 10 1 -0.34 0.20 0.20 0.25 -0.01 -0.09 0.06 0.00 -0.02 11 1 -0.32 0.05 0.02 -0.37 0.05 0.13 0.01 -0.01 -0.03 12 6 -0.01 0.03 -0.02 -0.05 0.01 0.05 0.01 0.00 0.01 13 1 -0.08 -0.02 0.06 0.38 0.05 -0.32 0.01 -0.02 0.03 14 6 -0.03 -0.01 0.04 0.02 0.01 -0.03 0.00 0.00 0.01 15 1 -0.32 -0.05 0.02 -0.37 -0.05 0.13 -0.01 -0.01 0.03 16 1 -0.34 -0.20 0.20 0.25 0.01 -0.09 -0.06 0.00 0.02 16 17 18 A A A Frequencies -- 984.3558 992.5010 1046.3686 Red. masses -- 1.4586 1.2844 1.0831 Frc consts -- 0.8327 0.7454 0.6987 IR Inten -- 4.6396 2.4784 1.3731 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.02 2 1 0.01 0.02 0.00 0.12 0.03 -0.06 0.32 0.07 -0.17 3 1 0.04 0.00 0.00 0.07 0.01 -0.03 0.26 0.12 -0.11 4 6 0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 -0.03 5 1 -0.04 0.00 0.00 0.07 -0.01 -0.03 -0.26 0.12 0.11 6 1 -0.01 0.02 0.00 0.12 -0.03 -0.06 -0.32 0.07 0.17 7 6 0.11 -0.02 -0.08 -0.03 0.03 0.02 0.01 0.00 0.00 8 1 -0.49 0.05 0.42 0.02 -0.13 -0.12 0.04 0.02 -0.01 9 6 -0.02 0.01 0.02 0.01 0.09 -0.04 -0.03 0.00 0.01 10 1 -0.17 0.02 0.07 -0.29 -0.29 -0.06 0.36 -0.10 -0.15 11 1 0.15 -0.02 -0.06 0.26 0.11 0.42 0.27 -0.06 -0.16 12 6 -0.11 -0.02 0.08 -0.03 -0.03 0.02 -0.01 0.00 0.00 13 1 0.49 0.05 -0.42 0.02 0.13 -0.12 -0.04 0.02 0.01 14 6 0.02 0.01 -0.02 0.01 -0.09 -0.04 0.03 0.00 -0.01 15 1 -0.15 -0.02 0.06 0.26 -0.11 0.42 -0.27 -0.06 0.16 16 1 0.17 0.02 -0.07 -0.29 0.29 -0.06 -0.36 -0.10 0.15 19 20 21 A A A Frequencies -- 1088.4983 1100.6186 1101.1052 Red. masses -- 1.5752 1.2072 1.3597 Frc consts -- 1.0996 0.8616 0.9713 IR Inten -- 0.1025 35.1996 0.1089 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.01 0.04 0.00 -0.02 -0.08 -0.01 0.03 2 1 -0.12 -0.04 0.06 -0.30 -0.09 0.15 0.29 0.10 -0.14 3 1 -0.20 -0.01 0.04 -0.34 -0.10 0.11 0.32 0.05 -0.08 4 6 -0.04 0.01 0.01 0.05 0.00 -0.02 0.08 -0.01 -0.02 5 1 0.20 -0.01 -0.04 -0.36 0.11 0.11 -0.29 0.04 0.07 6 1 0.12 -0.04 -0.06 -0.32 0.09 0.16 -0.26 0.09 0.13 7 6 -0.01 0.06 -0.08 0.00 -0.01 0.02 -0.02 0.04 -0.02 8 1 -0.01 0.21 0.02 0.01 -0.04 -0.01 0.00 0.14 0.04 9 6 -0.04 -0.09 0.05 0.06 -0.02 -0.04 0.05 -0.06 -0.02 10 1 0.37 0.22 0.02 -0.35 0.06 0.11 -0.23 0.18 0.14 11 1 -0.21 -0.11 -0.36 -0.28 0.04 0.12 -0.37 0.00 -0.02 12 6 0.01 0.06 0.08 0.00 0.01 0.03 0.02 0.04 0.02 13 1 0.01 0.21 -0.02 0.01 0.05 -0.01 0.00 0.14 -0.04 14 6 0.04 -0.09 -0.05 0.06 0.01 -0.04 -0.06 -0.06 0.03 15 1 0.21 -0.11 0.36 -0.25 -0.04 0.12 0.39 0.00 0.01 16 1 -0.37 0.22 -0.02 -0.33 -0.04 0.10 0.26 0.19 -0.15 22 23 24 A A A Frequencies -- 1170.6398 1208.3197 1268.0096 Red. masses -- 1.4780 1.1967 1.1693 Frc consts -- 1.1934 1.0294 1.1077 IR Inten -- 0.0806 0.2402 0.4085 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 2 1 -0.13 -0.47 -0.10 -0.04 -0.01 0.02 -0.05 -0.02 0.02 3 1 0.03 0.45 -0.15 -0.03 -0.01 0.01 -0.01 0.00 0.00 4 6 -0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 5 1 -0.03 0.45 0.15 -0.03 0.01 0.01 0.01 0.00 0.00 6 1 0.13 -0.47 0.10 -0.04 0.01 0.02 0.05 -0.02 -0.02 7 6 0.00 0.00 0.00 -0.05 0.05 -0.03 0.01 -0.04 0.02 8 1 -0.01 0.00 0.00 0.22 0.62 0.16 0.26 0.56 0.22 9 6 0.01 0.00 0.00 0.02 0.05 0.01 -0.05 0.00 -0.06 10 1 -0.07 0.03 0.03 0.01 0.10 0.03 -0.12 -0.18 -0.10 11 1 -0.01 0.00 0.02 0.04 0.06 0.11 0.00 -0.01 -0.05 12 6 0.00 0.00 0.00 -0.05 -0.05 -0.03 -0.01 -0.04 -0.02 13 1 0.01 0.00 0.00 0.22 -0.62 0.16 -0.26 0.56 -0.22 14 6 -0.01 0.00 0.00 0.02 -0.05 0.01 0.05 0.00 0.06 15 1 0.01 0.00 -0.02 0.04 -0.06 0.11 0.00 -0.01 0.05 16 1 0.07 0.03 -0.03 0.01 -0.10 0.03 0.12 -0.18 0.10 25 26 27 A A A Frequencies -- 1353.6796 1370.8577 1393.0648 Red. masses -- 1.1965 1.2489 1.1026 Frc consts -- 1.2918 1.3829 1.2607 IR Inten -- 0.0218 0.4080 0.7288 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 0.01 0.02 -0.01 0.00 -0.03 0.00 2 1 0.08 0.39 0.16 -0.02 0.25 0.17 0.02 0.17 0.12 3 1 -0.07 0.39 -0.17 -0.11 0.26 -0.12 -0.07 0.16 -0.09 4 6 -0.01 -0.06 0.00 0.01 -0.02 -0.01 0.00 -0.03 0.00 5 1 -0.07 -0.39 -0.17 -0.11 -0.26 -0.12 0.07 0.16 0.09 6 1 0.08 -0.39 0.16 -0.02 -0.25 0.17 -0.02 0.17 -0.12 7 6 0.04 -0.02 0.04 -0.05 0.05 -0.05 -0.03 -0.03 -0.03 8 1 0.09 0.13 0.10 -0.14 -0.18 -0.13 0.03 0.13 0.03 9 6 -0.02 -0.02 -0.04 0.04 0.00 0.04 -0.02 -0.02 -0.03 10 1 -0.16 -0.19 -0.06 0.15 0.36 0.14 0.13 0.40 0.10 11 1 -0.10 -0.03 -0.11 0.08 0.04 0.22 0.22 0.03 0.40 12 6 0.04 0.02 0.04 -0.05 -0.05 -0.05 0.03 -0.03 0.03 13 1 0.09 -0.13 0.10 -0.14 0.18 -0.13 -0.03 0.13 -0.03 14 6 -0.02 0.02 -0.04 0.04 0.00 0.04 0.02 -0.02 0.03 15 1 -0.10 0.03 -0.11 0.08 -0.04 0.22 -0.22 0.03 -0.40 16 1 -0.16 0.19 -0.06 0.15 -0.36 0.14 -0.13 0.40 -0.10 28 29 30 A A A Frequencies -- 1395.5956 1484.0788 1540.5708 Red. masses -- 1.1157 1.8380 3.7958 Frc consts -- 1.2803 2.3851 5.3078 IR Inten -- 0.2956 0.9723 3.6786 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 0.02 -0.05 -0.01 -0.06 0.28 0.02 2 1 0.03 0.36 0.27 -0.05 0.04 0.10 0.08 -0.11 -0.33 3 1 -0.16 0.37 -0.22 -0.08 0.04 -0.04 0.28 -0.12 0.18 4 6 -0.01 -0.06 0.00 0.02 0.05 -0.01 -0.06 -0.28 0.02 5 1 0.16 0.37 0.22 -0.08 -0.04 -0.04 0.28 0.12 0.18 6 1 -0.03 0.36 -0.27 -0.05 -0.04 0.10 0.08 0.11 -0.33 7 6 0.01 0.01 0.02 -0.06 0.07 -0.05 0.01 0.20 0.01 8 1 -0.02 -0.06 -0.02 -0.09 -0.07 -0.12 -0.12 -0.05 -0.06 9 6 0.01 0.01 0.01 0.08 0.08 0.11 0.06 -0.04 -0.01 10 1 -0.08 -0.17 -0.04 -0.03 -0.42 -0.07 -0.19 0.02 0.08 11 1 -0.10 -0.01 -0.17 -0.20 0.03 -0.43 -0.21 0.00 -0.09 12 6 -0.01 0.01 -0.02 -0.06 -0.07 -0.05 0.01 -0.20 0.01 13 1 0.02 -0.06 0.02 -0.09 0.07 -0.12 -0.12 0.05 -0.06 14 6 -0.01 0.01 -0.01 0.08 -0.08 0.11 0.06 0.04 -0.01 15 1 0.10 -0.01 0.17 -0.20 -0.03 -0.43 -0.21 0.00 -0.09 16 1 0.08 -0.17 0.04 -0.03 0.42 -0.07 -0.19 -0.02 0.08 31 32 33 A A A Frequencies -- 1689.6655 1720.4069 3144.6790 Red. masses -- 6.6519 8.8677 1.0978 Frc consts -- 11.1891 15.4640 6.3965 IR Inten -- 3.8895 0.0621 0.0034 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.02 -0.31 0.01 -0.02 0.00 -0.06 2 1 0.05 0.02 -0.02 0.13 0.03 0.14 0.25 -0.26 0.34 3 1 0.01 0.01 -0.01 -0.03 0.03 -0.18 0.06 0.24 0.38 4 6 0.01 -0.01 -0.01 -0.02 0.31 0.01 0.02 0.00 0.06 5 1 -0.01 0.01 0.01 -0.03 -0.03 -0.18 -0.06 0.24 -0.38 6 1 -0.05 0.02 0.02 0.13 -0.03 0.14 -0.25 -0.26 -0.34 7 6 -0.23 -0.21 -0.22 0.13 0.43 0.12 0.00 0.00 0.00 8 1 0.05 0.36 -0.01 -0.07 0.00 0.01 -0.05 0.04 -0.06 9 6 0.19 0.19 0.20 -0.09 -0.15 -0.12 0.00 0.01 -0.01 10 1 0.06 -0.21 0.09 -0.12 0.18 0.01 0.05 -0.06 0.17 11 1 -0.04 0.16 -0.16 -0.08 -0.10 -0.03 -0.01 -0.09 0.01 12 6 0.23 -0.21 0.22 0.13 -0.43 0.12 0.00 0.00 0.00 13 1 -0.05 0.36 0.01 -0.07 0.00 0.01 0.05 0.04 0.06 14 6 -0.19 0.19 -0.20 -0.09 0.15 -0.12 0.00 0.01 0.01 15 1 0.04 0.16 0.16 -0.08 0.10 -0.03 0.01 -0.08 -0.01 16 1 -0.06 -0.21 -0.09 -0.12 -0.18 0.01 -0.05 -0.06 -0.16 34 35 36 A A A Frequencies -- 3149.2239 3150.6872 3174.2189 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3912 6.3834 6.5813 IR Inten -- 3.0272 0.7815 7.6343 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.02 -0.03 0.01 -0.06 2 1 0.02 -0.03 0.04 -0.08 0.08 -0.11 0.28 -0.30 0.40 3 1 0.00 0.02 0.02 -0.02 -0.08 -0.12 0.05 0.22 0.33 4 6 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.03 -0.01 -0.06 5 1 0.00 -0.02 0.02 0.02 -0.08 0.12 0.05 -0.22 0.33 6 1 0.02 0.03 0.03 0.08 0.08 0.11 0.28 0.30 0.40 7 6 -0.01 0.01 -0.01 0.01 -0.01 0.02 0.00 0.00 0.00 8 1 0.14 -0.13 0.18 -0.19 0.17 -0.24 -0.04 0.03 -0.05 9 6 0.01 -0.04 0.04 -0.01 0.03 -0.04 0.00 0.00 0.00 10 1 -0.16 0.18 -0.53 0.14 -0.15 0.45 0.00 0.00 0.01 11 1 0.04 0.31 -0.02 -0.04 -0.27 0.02 -0.01 -0.05 0.01 12 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 13 1 0.14 0.13 0.18 0.19 0.17 0.24 -0.03 -0.03 -0.04 14 6 0.01 0.04 0.04 0.01 0.04 0.04 0.00 0.00 0.00 15 1 0.04 -0.30 -0.02 0.04 -0.28 -0.02 -0.01 0.05 0.01 16 1 -0.16 -0.18 -0.52 -0.14 -0.16 -0.46 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 3174.6066 3183.4697 3187.2207 Red. masses -- 1.0851 1.0858 1.0506 Frc consts -- 6.4431 6.4835 6.2883 IR Inten -- 12.3784 42.2254 18.2733 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.02 2 1 0.00 0.00 0.00 0.05 -0.05 0.07 -0.19 0.18 -0.29 3 1 0.00 0.01 0.02 -0.01 -0.02 -0.04 0.09 0.28 0.49 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 -0.02 5 1 0.00 0.01 -0.03 -0.01 0.02 -0.04 0.09 -0.28 0.49 6 1 0.00 0.00 0.00 0.05 0.05 0.07 -0.19 -0.18 -0.29 7 6 0.03 -0.02 0.03 -0.03 0.02 -0.04 0.00 0.00 0.00 8 1 -0.33 0.29 -0.42 0.35 -0.31 0.45 0.04 -0.04 0.06 9 6 0.01 -0.02 0.02 0.00 0.02 -0.02 0.00 0.00 0.00 10 1 -0.08 0.08 -0.26 0.07 -0.07 0.22 0.02 -0.03 0.06 11 1 0.03 0.21 -0.02 -0.01 -0.09 0.00 0.01 0.07 -0.01 12 6 -0.03 -0.02 -0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 13 1 0.33 0.29 0.42 0.35 0.31 0.45 0.04 0.04 0.06 14 6 -0.01 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 15 1 -0.03 0.21 0.02 -0.01 0.09 0.00 0.01 -0.07 -0.01 16 1 0.08 0.08 0.26 0.07 0.07 0.22 0.02 0.03 0.06 40 41 42 A A A Frequencies -- 3195.9174 3197.8898 3198.5688 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3291 6.3562 6.3322 IR Inten -- 2.0641 4.4266 40.8343 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.01 0.00 0.01 0.00 0.01 -0.03 0.00 2 1 0.14 -0.14 0.21 0.04 -0.04 0.05 -0.18 0.18 -0.27 3 1 -0.05 -0.17 -0.29 -0.01 -0.02 -0.05 0.06 0.19 0.34 4 6 0.01 0.03 -0.01 0.00 -0.01 0.00 -0.01 -0.03 0.00 5 1 0.05 -0.17 0.29 -0.01 0.03 -0.06 -0.06 0.19 -0.34 6 1 -0.14 -0.14 -0.21 0.04 0.04 0.06 0.18 0.18 0.27 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.01 0.02 -0.02 0.02 -0.03 0.02 -0.02 0.03 9 6 -0.01 -0.03 -0.02 -0.01 -0.04 -0.02 -0.01 -0.02 -0.01 10 1 0.07 -0.11 0.25 0.08 -0.13 0.29 0.06 -0.09 0.21 11 1 0.05 0.46 -0.07 0.07 0.61 -0.09 0.04 0.36 -0.05 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 -0.02 -0.02 -0.03 14 6 0.01 -0.03 0.02 -0.01 0.04 -0.02 0.01 -0.02 0.01 15 1 -0.05 0.45 0.07 0.06 -0.61 -0.09 -0.04 0.38 0.05 16 1 -0.07 -0.10 -0.25 0.08 0.12 0.29 -0.06 -0.09 -0.22 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 -- 412.38554 467.74522 735.38324 X 0.99964 0.00012 0.02694 Y -0.00012 1.00000 -0.00001 Z -0.02694 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18517 0.11778 Rotational constants (GHZ): 4.37634 3.85839 2.45415 1 imaginary frequencies ignored. Zero-point vibrational energy 371826.1 (Joules/Mol) 88.86857 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.91 354.81 391.96 560.62 607.33 (Kelvin) 728.07 905.89 986.23 1049.54 1175.11 1260.85 1318.19 1328.30 1350.26 1416.27 1427.99 1505.49 1566.10 1583.54 1584.24 1684.29 1738.50 1824.38 1947.64 1972.36 2004.31 2007.95 2135.26 2216.53 2431.05 2475.28 4524.49 4531.03 4533.13 4566.99 4567.55 4580.30 4585.69 4598.21 4601.04 4602.02 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112361 Sum of electronic and zero-point Energies= 0.253276 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224016 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.885 76.570 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.988 Vibration 1 0.617 1.906 2.707 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.001 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207770D-51 -51.682417 -119.003163 Total V=0 0.287488D+14 13.458620 30.989619 Vib (Bot) 0.527262D-64 -64.277974 -148.005505 Vib (Bot) 1 0.137778D+01 0.139180 0.320473 Vib (Bot) 2 0.792687D+00 -0.100898 -0.232326 Vib (Bot) 3 0.708527D+00 -0.149644 -0.344567 Vib (Bot) 4 0.460862D+00 -0.336429 -0.774657 Vib (Bot) 5 0.415301D+00 -0.381637 -0.878752 Vib (Bot) 6 0.323042D+00 -0.490741 -1.129972 Vib (V=0) 0.729564D+01 0.863063 1.987277 Vib (V=0) 1 0.196570D+01 0.293517 0.675848 Vib (V=0) 2 0.143720D+01 0.157519 0.362700 Vib (V=0) 3 0.136719D+01 0.135827 0.312754 Vib (V=0) 4 0.118000D+01 0.071880 0.165510 Vib (V=0) 5 0.114998D+01 0.060690 0.139745 Vib (V=0) 6 0.109528D+01 0.039524 0.091008 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134822D+06 5.129760 11.811708 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007143 0.000014369 -0.000005779 2 1 -0.000000442 -0.000000301 0.000000361 3 1 0.000007907 0.000000337 -0.000000750 4 6 -0.000017608 -0.000019752 -0.000001335 5 1 0.000005522 -0.000001591 -0.000001019 6 1 0.000002459 0.000000214 -0.000000217 7 6 0.000009509 0.000012284 0.000010932 8 1 -0.000001880 0.000002175 0.000002959 9 6 -0.000005007 -0.000010290 -0.000013892 10 1 -0.000000390 0.000001430 0.000001448 11 1 -0.000001326 0.000000805 0.000001164 12 6 0.000010448 -0.000017354 0.000009016 13 1 0.000001172 -0.000001858 0.000000527 14 6 -0.000019371 0.000020732 -0.000006820 15 1 0.000005347 -0.000001461 -0.000006652 16 1 -0.000003484 0.000000259 0.000010058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020732 RMS 0.000008346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019270 RMS 0.000002697 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 --- -0.04380 0.00067 0.00485 0.00523 0.00612 Eigenvalues --- 0.00690 0.00823 0.01093 0.01202 0.01243 Eigenvalues --- 0.01280 0.01516 0.01521 0.01796 0.02004 Eigenvalues --- 0.02154 0.02250 0.02677 0.02891 0.03684 Eigenvalues --- 0.04155 0.04789 0.05347 0.05669 0.06883 Eigenvalues --- 0.06927 0.08223 0.08913 0.23902 0.24134 Eigenvalues --- 0.27040 0.27860 0.28013 0.28240 0.29507 Eigenvalues --- 0.29630 0.34908 0.35811 0.36699 0.45824 Eigenvalues --- 0.48302 0.69000 Eigenvectors required to have negative eigenvalues: R5 R14 R6 R16 D79 1 0.33826 0.33819 0.20058 0.20047 -0.17575 D59 R19 R8 D1 D8 1 0.17574 0.16227 0.16224 0.15579 -0.15576 Angle between quadratic step and forces= 78.70 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013057 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R2 2.07802 0.00000 0.00000 0.00000 0.00000 2.07801 R3 2.61336 -0.00002 0.00000 -0.00003 -0.00003 2.61333 R4 5.12349 0.00000 0.00000 0.00017 0.00017 5.12366 R5 4.00471 0.00000 0.00000 0.00012 0.00012 4.00483 R6 4.86913 0.00000 0.00000 -0.00022 -0.00022 4.86891 R7 4.47599 0.00001 0.00000 0.00029 0.00029 4.47628 R8 4.51795 0.00000 0.00000 0.00008 0.00008 4.51803 R9 5.22466 0.00000 0.00000 0.00055 0.00055 5.22521 R10 4.53921 0.00000 0.00000 0.00019 0.00019 4.53940 R11 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R12 2.07910 0.00000 0.00000 0.00001 0.00001 2.07911 R13 5.12369 0.00000 0.00000 -0.00003 -0.00003 5.12366 R14 4.00493 0.00000 0.00000 -0.00010 -0.00010 4.00483 R15 4.47637 0.00000 0.00000 -0.00009 -0.00009 4.47628 R16 4.86891 0.00000 0.00000 0.00000 0.00000 4.86891 R17 5.22509 0.00000 0.00000 0.00012 0.00012 5.22521 R18 4.53917 0.00000 0.00000 0.00023 0.00023 4.53940 R19 4.51825 0.00000 0.00000 -0.00021 -0.00021 4.51803 R20 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R21 2.61136 -0.00001 0.00000 -0.00002 -0.00002 2.61134 R22 2.64084 0.00000 0.00000 0.00001 0.00001 2.64085 R23 2.08014 0.00000 0.00000 0.00001 0.00001 2.08015 R24 2.07659 0.00000 0.00000 0.00001 0.00001 2.07659 R25 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R26 2.61138 -0.00002 0.00000 -0.00004 -0.00004 2.61134 R27 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 R28 2.08013 0.00000 0.00000 0.00002 0.00002 2.08015 A1 2.01201 0.00000 0.00000 -0.00002 -0.00002 2.01199 A2 2.09423 0.00000 0.00000 0.00001 0.00001 2.09424 A3 2.09774 0.00000 0.00000 -0.00006 -0.00006 2.09768 A4 1.37952 0.00000 0.00000 0.00010 0.00010 1.37962 A5 1.28723 0.00000 0.00000 -0.00012 -0.00012 1.28711 A6 2.09454 0.00000 0.00000 0.00001 0.00001 2.09455 A7 1.32948 0.00000 0.00000 -0.00010 -0.00010 1.32938 A8 2.05713 0.00000 0.00000 -0.00002 -0.00002 2.05711 A9 1.57360 0.00000 0.00000 -0.00011 -0.00011 1.57348 A10 1.91888 0.00000 0.00000 -0.00003 -0.00003 1.91884 A11 2.34794 0.00000 0.00000 -0.00001 -0.00001 2.34793 A12 1.72149 0.00000 0.00000 0.00011 0.00011 1.72161 A13 0.83725 0.00000 0.00000 -0.00001 -0.00001 0.83724 A14 0.87205 0.00000 0.00000 -0.00004 -0.00004 0.87201 A15 0.76354 0.00000 0.00000 0.00002 0.00002 0.76355 A16 2.09456 0.00000 0.00000 -0.00001 -0.00001 2.09455 A17 2.09425 0.00000 0.00000 -0.00001 -0.00001 2.09424 A18 1.57336 0.00000 0.00000 0.00012 0.00012 1.57348 A19 1.91881 0.00000 0.00000 0.00003 0.00003 1.91884 A20 1.72168 0.00000 0.00000 -0.00008 -0.00008 1.72161 A21 2.34789 0.00000 0.00000 0.00004 0.00004 2.34793 A22 2.01203 0.00000 0.00000 -0.00004 -0.00004 2.01199 A23 2.05691 0.00000 0.00000 0.00020 0.00020 2.05711 A24 1.32915 0.00000 0.00000 0.00023 0.00023 1.32938 A25 2.09775 0.00000 0.00000 -0.00006 -0.00006 2.09768 A26 1.28711 0.00000 0.00000 0.00000 0.00000 1.28711 A27 1.37977 0.00000 0.00000 -0.00015 -0.00015 1.37962 A28 0.87200 0.00000 0.00000 0.00001 0.00001 0.87201 A29 0.83724 0.00000 0.00000 0.00000 0.00000 0.83724 A30 0.76355 0.00000 0.00000 0.00000 0.00000 0.76355 A31 2.14568 0.00000 0.00000 0.00008 0.00008 2.14576 A32 1.56816 0.00000 0.00000 -0.00005 -0.00005 1.56811 A33 1.74262 0.00000 0.00000 0.00009 0.00009 1.74271 A34 1.76849 0.00000 0.00000 -0.00014 -0.00015 1.76834 A35 2.08821 0.00000 0.00000 0.00000 0.00000 2.08820 A36 2.06633 0.00000 0.00000 0.00002 0.00002 2.06635 A37 2.11508 0.00000 0.00000 -0.00001 -0.00001 2.11507 A38 0.79625 0.00000 0.00000 -0.00001 -0.00001 0.79624 A39 2.01507 0.00000 0.00000 -0.00001 -0.00001 2.01506 A40 1.47868 0.00000 0.00000 0.00013 0.00013 1.47880 A41 2.20886 0.00000 0.00000 0.00007 0.00007 2.20893 A42 1.26880 0.00000 0.00000 0.00006 0.00006 1.26885 A43 1.54192 0.00000 0.00000 -0.00006 -0.00006 1.54186 A44 2.11614 0.00000 0.00000 0.00000 0.00000 2.11615 A45 2.09439 0.00000 0.00000 -0.00001 -0.00001 2.09438 A46 2.00267 0.00000 0.00000 -0.00003 -0.00003 2.00265 A47 1.56807 0.00000 0.00000 0.00004 0.00004 1.56811 A48 2.14579 0.00000 0.00000 -0.00003 -0.00003 2.14576 A49 1.76823 0.00000 0.00000 0.00011 0.00011 1.76834 A50 1.74271 0.00000 0.00000 -0.00001 -0.00001 1.74271 A51 2.06634 0.00000 0.00000 0.00001 0.00001 2.06635 A52 2.11506 0.00000 0.00000 0.00000 0.00000 2.11507 A53 2.08821 0.00000 0.00000 -0.00001 -0.00001 2.08820 A54 0.79627 0.00000 0.00000 -0.00003 -0.00003 0.79624 A55 2.20891 0.00000 0.00000 0.00002 0.00002 2.20893 A56 1.54190 0.00000 0.00000 -0.00004 -0.00004 1.54186 A57 1.26888 0.00000 0.00000 -0.00003 -0.00003 1.26885 A58 1.47911 0.00000 0.00000 -0.00030 -0.00030 1.47880 A59 2.01502 0.00000 0.00000 0.00004 0.00004 2.01506 A60 2.09439 0.00000 0.00000 -0.00001 -0.00001 2.09438 A61 2.11613 0.00000 0.00000 0.00002 0.00002 2.11615 A62 2.00263 0.00000 0.00000 0.00002 0.00002 2.00265 D1 2.69666 0.00000 0.00000 0.00013 0.00013 2.69679 D2 -0.00029 0.00000 0.00000 0.00029 0.00029 0.00000 D3 -2.19243 0.00000 0.00000 0.00029 0.00029 -2.19215 D4 -1.78599 0.00000 0.00000 0.00037 0.00037 -1.78562 D5 -1.32962 0.00000 0.00000 0.00033 0.00033 -1.32929 D6 -1.83429 0.00000 0.00000 0.00052 0.00052 -1.83377 D7 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D8 -2.69709 0.00000 0.00000 0.00029 0.00029 -2.69679 D9 1.39395 0.00000 0.00000 0.00029 0.00029 1.39424 D10 1.80040 0.00000 0.00000 0.00037 0.00037 1.80077 D11 2.25677 0.00000 0.00000 0.00033 0.00033 2.25710 D12 1.75210 0.00000 0.00000 0.00052 0.00052 1.75262 D13 -1.39422 0.00000 0.00000 -0.00003 -0.00003 -1.39424 D14 2.19201 0.00000 0.00000 0.00013 0.00013 2.19215 D15 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D16 0.40632 0.00000 0.00000 0.00021 0.00021 0.40653 D17 0.86269 0.00000 0.00000 0.00017 0.00017 0.86286 D18 0.35801 0.00000 0.00000 0.00036 0.00036 0.35838 D19 -1.80086 0.00000 0.00000 0.00009 0.00009 -1.80077 D20 1.78537 0.00000 0.00000 0.00025 0.00025 1.78562 D21 -0.40677 0.00000 0.00000 0.00025 0.00025 -0.40653 D22 -0.00033 0.00000 0.00000 0.00033 0.00033 0.00000 D23 0.45604 0.00000 0.00000 0.00029 0.00029 0.45633 D24 -0.04863 0.00000 0.00000 0.00048 0.00048 -0.04815 D25 -1.75292 0.00000 0.00000 0.00029 0.00029 -1.75262 D26 1.83332 0.00000 0.00000 0.00045 0.00045 1.83377 D27 -0.35883 0.00000 0.00000 0.00045 0.00045 -0.35838 D28 0.04762 0.00000 0.00000 0.00053 0.00053 0.04815 D29 0.50399 0.00000 0.00000 0.00049 0.00049 0.50448 D30 -0.00068 0.00000 0.00000 0.00068 0.00068 0.00000 D31 -2.25716 0.00000 0.00000 0.00005 0.00005 -2.25710 D32 1.32908 0.00000 0.00000 0.00021 0.00021 1.32929 D33 -0.86307 0.00000 0.00000 0.00021 0.00021 -0.86286 D34 -0.45662 0.00000 0.00000 0.00029 0.00029 -0.45633 D35 -0.00025 0.00000 0.00000 0.00025 0.00025 0.00000 D36 -0.50492 0.00000 0.00000 0.00044 0.00044 -0.50448 D37 2.18971 0.00000 0.00000 -0.00035 -0.00035 2.18935 D38 -1.92241 0.00000 0.00000 -0.00033 -0.00033 -1.92275 D39 0.00025 0.00000 0.00000 -0.00025 -0.00025 0.00000 D40 2.17132 0.00000 0.00000 -0.00023 -0.00023 2.17109 D41 2.79819 0.00000 0.00000 0.00005 0.00005 2.79824 D42 -1.31393 0.00000 0.00000 0.00007 0.00007 -1.31386 D43 1.76601 0.00000 0.00000 0.00000 0.00000 1.76601 D44 -2.34611 0.00000 0.00000 0.00002 0.00002 -2.34609 D45 -1.01152 0.00000 0.00000 -0.00020 -0.00020 -1.01172 D46 -2.17082 0.00000 0.00000 -0.00027 -0.00027 -2.17109 D47 0.00025 0.00000 0.00000 -0.00025 -0.00025 0.00000 D48 1.92306 0.00000 0.00000 -0.00032 -0.00032 1.92275 D49 -2.18905 0.00000 0.00000 -0.00030 -0.00030 -2.18935 D50 2.34615 0.00000 0.00000 -0.00007 -0.00007 2.34609 D51 -1.76596 0.00000 0.00000 -0.00005 -0.00005 -1.76601 D52 1.31393 0.00000 0.00000 -0.00006 -0.00006 1.31386 D53 -2.79819 0.00000 0.00000 -0.00005 -0.00005 -2.79824 D54 1.01192 0.00000 0.00000 -0.00020 -0.00020 1.01172 D55 -1.97896 0.00000 0.00000 0.00001 0.00001 -1.97895 D56 2.71663 0.00000 0.00000 -0.00012 -0.00012 2.71651 D57 -0.01121 0.00000 0.00000 -0.00002 -0.00002 -0.01123 D58 0.98352 0.00000 0.00000 0.00001 0.00001 0.98353 D59 -0.60407 0.00000 0.00000 -0.00012 -0.00012 -0.60419 D60 2.95128 0.00000 0.00000 -0.00002 -0.00002 2.95126 D61 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D62 -0.35324 0.00000 0.00000 0.00021 0.00021 -0.35304 D63 -2.23550 0.00000 0.00000 0.00014 0.00014 -2.23536 D64 0.72916 0.00000 0.00000 0.00014 0.00014 0.72931 D65 0.35286 0.00000 0.00000 0.00018 0.00018 0.35304 D66 -0.00026 0.00000 0.00000 0.00026 0.00026 0.00000 D67 -1.88251 0.00000 0.00000 0.00019 0.00019 -1.88232 D68 1.08215 0.00000 0.00000 0.00019 0.00019 1.08235 D69 2.23516 0.00000 0.00000 0.00020 0.00020 2.23536 D70 1.88204 0.00000 0.00000 0.00028 0.00028 1.88232 D71 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D72 2.96445 0.00000 0.00000 0.00021 0.00021 2.96467 D73 -0.72951 0.00000 0.00000 0.00020 0.00020 -0.72931 D74 -1.08262 0.00000 0.00000 0.00028 0.00028 -1.08235 D75 -2.96488 0.00000 0.00000 0.00021 0.00021 -2.96467 D76 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 D77 -0.98365 0.00000 0.00000 0.00011 0.00011 -0.98353 D78 -2.95143 0.00000 0.00000 0.00017 0.00017 -2.95126 D79 0.60409 0.00000 0.00000 0.00010 0.00010 0.60419 D80 1.97883 0.00000 0.00000 0.00012 0.00012 1.97895 D81 0.01105 0.00000 0.00000 0.00018 0.00018 0.01123 D82 -2.71662 0.00000 0.00000 0.00010 0.00010 -2.71651 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000574 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-9.008783D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1002 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0996 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3829 -DE/DX = 0.0 ! ! R4 R(1,12) 2.7112 -DE/DX = 0.0 ! ! R5 R(1,14) 2.1192 -DE/DX = 0.0 ! ! R6 R(1,15) 2.5766 -DE/DX = 0.0 ! ! R7 R(1,16) 2.3686 -DE/DX = 0.0 ! ! R8 R(2,14) 2.3908 -DE/DX = 0.0 ! ! R9 R(3,12) 2.7648 -DE/DX = 0.0 ! ! R10 R(3,14) 2.402 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0996 -DE/DX = 0.0 ! ! R12 R(4,6) 1.1002 -DE/DX = 0.0 ! ! R13 R(4,7) 2.7113 -DE/DX = 0.0 ! ! R14 R(4,9) 2.1193 -DE/DX = 0.0 ! ! R15 R(4,10) 2.3688 -DE/DX = 0.0 ! ! R16 R(4,11) 2.5765 -DE/DX = 0.0 ! ! R17 R(5,7) 2.765 -DE/DX = 0.0 ! ! R18 R(5,9) 2.402 -DE/DX = 0.0 ! ! R19 R(6,9) 2.391 -DE/DX = 0.0 ! ! R20 R(7,8) 1.1018 -DE/DX = 0.0 ! ! R21 R(7,9) 1.3819 -DE/DX = 0.0 ! ! R22 R(7,12) 1.3975 -DE/DX = 0.0 ! ! R23 R(9,10) 1.1008 -DE/DX = 0.0 ! ! R24 R(9,11) 1.0989 -DE/DX = 0.0 ! ! R25 R(12,13) 1.1018 -DE/DX = 0.0 ! ! R26 R(12,14) 1.3819 -DE/DX = 0.0 ! ! R27 R(14,15) 1.0989 -DE/DX = 0.0 ! ! R28 R(14,16) 1.1008 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.2797 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9907 -DE/DX = 0.0 ! ! A3 A(2,1,12) 120.1919 -DE/DX = 0.0 ! ! A4 A(2,1,15) 79.0409 -DE/DX = 0.0 ! ! A5 A(2,1,16) 73.7531 -DE/DX = 0.0 ! ! A6 A(3,1,4) 120.0083 -DE/DX = 0.0 ! ! A7 A(3,1,15) 76.1737 -DE/DX = 0.0 ! ! A8 A(3,1,16) 117.8647 -DE/DX = 0.0 ! ! A9 A(4,1,12) 90.1604 -DE/DX = 0.0 ! ! A10 A(4,1,14) 109.9436 -DE/DX = 0.0 ! ! A11 A(4,1,15) 134.5268 -DE/DX = 0.0 ! ! A12 A(4,1,16) 98.6344 -DE/DX = 0.0 ! ! A13 A(12,1,15) 47.9708 -DE/DX = 0.0 ! ! A14 A(12,1,16) 49.9649 -DE/DX = 0.0 ! ! A15 A(15,1,16) 43.7474 -DE/DX = 0.0 ! ! A16 A(1,4,5) 120.0095 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.9918 -DE/DX = 0.0 ! ! A18 A(1,4,7) 90.1469 -DE/DX = 0.0 ! ! A19 A(1,4,9) 109.9398 -DE/DX = 0.0 ! ! A20 A(1,4,10) 98.6451 -DE/DX = 0.0 ! ! A21 A(1,4,11) 134.524 -DE/DX = 0.0 ! ! A22 A(5,4,6) 115.2809 -DE/DX = 0.0 ! ! A23 A(5,4,10) 117.8521 -DE/DX = 0.0 ! ! A24 A(5,4,11) 76.1546 -DE/DX = 0.0 ! ! A25 A(6,4,7) 120.192 -DE/DX = 0.0 ! ! A26 A(6,4,10) 73.7461 -DE/DX = 0.0 ! ! A27 A(6,4,11) 79.0552 -DE/DX = 0.0 ! ! A28 A(7,4,10) 49.9621 -DE/DX = 0.0 ! ! A29 A(7,4,11) 47.9705 -DE/DX = 0.0 ! ! A30 A(10,4,11) 43.7482 -DE/DX = 0.0 ! ! A31 A(4,7,8) 122.9385 -DE/DX = 0.0 ! ! A32 A(4,7,12) 89.8487 -DE/DX = 0.0 ! ! A33 A(5,7,8) 99.8448 -DE/DX = 0.0 ! ! A34 A(5,7,12) 101.327 -DE/DX = 0.0 ! ! A35 A(8,7,9) 119.6454 -DE/DX = 0.0 ! ! A36 A(8,7,12) 118.3921 -DE/DX = 0.0 ! ! A37 A(9,7,12) 121.185 -DE/DX = 0.0 ! ! A38 A(5,9,6) 45.6218 -DE/DX = 0.0 ! ! A39 A(5,9,10) 115.4552 -DE/DX = 0.0 ! ! A40 A(5,9,11) 84.7219 -DE/DX = 0.0 ! ! A41 A(6,9,7) 126.5581 -DE/DX = 0.0 ! ! A42 A(6,9,10) 72.6966 -DE/DX = 0.0 ! ! A43 A(6,9,11) 88.3456 -DE/DX = 0.0 ! ! A44 A(7,9,10) 121.2461 -DE/DX = 0.0 ! ! A45 A(7,9,11) 119.9997 -DE/DX = 0.0 ! ! A46 A(10,9,11) 114.7446 -DE/DX = 0.0 ! ! A47 A(1,12,7) 89.844 -DE/DX = 0.0 ! ! A48 A(1,12,13) 122.9447 -DE/DX = 0.0 ! ! A49 A(3,12,7) 101.3122 -DE/DX = 0.0 ! ! A50 A(3,12,13) 99.8501 -DE/DX = 0.0 ! ! A51 A(7,12,13) 118.3927 -DE/DX = 0.0 ! ! A52 A(7,12,14) 121.1842 -DE/DX = 0.0 ! ! A53 A(13,12,14) 119.6455 -DE/DX = 0.0 ! ! A54 A(2,14,3) 45.623 -DE/DX = 0.0 ! ! A55 A(2,14,12) 126.5611 -DE/DX = 0.0 ! ! A56 A(2,14,15) 88.3445 -DE/DX = 0.0 ! ! A57 A(2,14,16) 72.7017 -DE/DX = 0.0 ! ! A58 A(3,14,15) 84.7467 -DE/DX = 0.0 ! ! A59 A(3,14,16) 115.4524 -DE/DX = 0.0 ! ! A60 A(12,14,15) 119.9998 -DE/DX = 0.0 ! ! A61 A(12,14,16) 121.2455 -DE/DX = 0.0 ! ! A62 A(15,14,16) 114.742 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 154.5075 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0165 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -125.6172 -DE/DX = 0.0 ! ! D4 D(2,1,4,9) -102.3295 -DE/DX = 0.0 ! ! D5 D(2,1,4,10) -76.1814 -DE/DX = 0.0 ! ! D6 D(2,1,4,11) -105.0969 -DE/DX = 0.0 ! ! D7 D(3,1,4,5) -0.0077 -DE/DX = 0.0 ! ! D8 D(3,1,4,6) -154.5317 -DE/DX = 0.0 ! ! D9 D(3,1,4,7) 79.8677 -DE/DX = 0.0 ! ! D10 D(3,1,4,9) 103.1554 -DE/DX = 0.0 ! ! D11 D(3,1,4,10) 129.3035 -DE/DX = 0.0 ! ! D12 D(3,1,4,11) 100.3879 -DE/DX = 0.0 ! ! D13 D(12,1,4,5) -79.8828 -DE/DX = 0.0 ! ! D14 D(12,1,4,6) 125.5931 -DE/DX = 0.0 ! ! D15 D(12,1,4,7) -0.0075 -DE/DX = 0.0 ! ! D16 D(12,1,4,9) 23.2802 -DE/DX = 0.0 ! ! D17 D(12,1,4,10) 49.4283 -DE/DX = 0.0 ! ! D18 D(12,1,4,11) 20.5127 -DE/DX = 0.0 ! ! D19 D(14,1,4,5) -103.1818 -DE/DX = 0.0 ! ! D20 D(14,1,4,6) 102.2942 -DE/DX = 0.0 ! ! D21 D(14,1,4,7) -23.3065 -DE/DX = 0.0 ! ! D22 D(14,1,4,9) -0.0188 -DE/DX = 0.0 ! ! D23 D(14,1,4,10) 26.1293 -DE/DX = 0.0 ! ! D24 D(14,1,4,11) -2.7862 -DE/DX = 0.0 ! ! D25 D(15,1,4,5) -100.4347 -DE/DX = 0.0 ! ! D26 D(15,1,4,6) 105.0413 -DE/DX = 0.0 ! ! D27 D(15,1,4,7) -20.5593 -DE/DX = 0.0 ! ! D28 D(15,1,4,9) 2.7284 -DE/DX = 0.0 ! ! D29 D(15,1,4,10) 28.8765 -DE/DX = 0.0 ! ! D30 D(15,1,4,11) -0.0391 -DE/DX = 0.0 ! ! D31 D(16,1,4,5) -129.3256 -DE/DX = 0.0 ! ! D32 D(16,1,4,6) 76.1504 -DE/DX = 0.0 ! ! D33 D(16,1,4,7) -49.4502 -DE/DX = 0.0 ! ! D34 D(16,1,4,9) -26.1625 -DE/DX = 0.0 ! ! D35 D(16,1,4,10) -0.0144 -DE/DX = 0.0 ! ! D36 D(16,1,4,11) -28.93 -DE/DX = 0.0 ! ! D37 D(2,1,12,7) 125.4609 -DE/DX = 0.0 ! ! D38 D(2,1,12,13) -110.1461 -DE/DX = 0.0 ! ! D39 D(4,1,12,7) 0.0145 -DE/DX = 0.0 ! ! D40 D(4,1,12,13) 124.4075 -DE/DX = 0.0 ! ! D41 D(15,1,12,7) 160.3245 -DE/DX = 0.0 ! ! D42 D(15,1,12,13) -75.2826 -DE/DX = 0.0 ! ! D43 D(16,1,12,7) 101.185 -DE/DX = 0.0 ! ! D44 D(16,1,12,13) -134.4221 -DE/DX = 0.0 ! ! D45 D(1,3,12,14) -57.9557 -DE/DX = 0.0 ! ! D46 D(1,4,7,8) -124.3786 -DE/DX = 0.0 ! ! D47 D(1,4,7,12) 0.0145 -DE/DX = 0.0 ! ! D48 D(6,4,7,8) 110.1833 -DE/DX = 0.0 ! ! D49 D(6,4,7,12) -125.4235 -DE/DX = 0.0 ! ! D50 D(10,4,7,8) 134.4247 -DE/DX = 0.0 ! ! D51 D(10,4,7,12) -101.1821 -DE/DX = 0.0 ! ! D52 D(11,4,7,8) 75.2824 -DE/DX = 0.0 ! ! D53 D(11,4,7,12) -160.3244 -DE/DX = 0.0 ! ! D54 D(4,5,7,9) 57.9787 -DE/DX = 0.0 ! ! D55 D(8,7,9,6) -113.3863 -DE/DX = 0.0 ! ! D56 D(8,7,9,10) 155.6513 -DE/DX = 0.0 ! ! D57 D(8,7,9,11) -0.6422 -DE/DX = 0.0 ! ! D58 D(12,7,9,6) 56.3516 -DE/DX = 0.0 ! ! D59 D(12,7,9,10) -34.6108 -DE/DX = 0.0 ! ! D60 D(12,7,9,11) 169.0957 -DE/DX = 0.0 ! ! D61 D(4,7,12,1) -0.0074 -DE/DX = 0.0 ! ! D62 D(4,7,12,3) -20.2394 -DE/DX = 0.0 ! ! D63 D(4,7,12,13) -128.0846 -DE/DX = 0.0 ! ! D64 D(4,7,12,14) 41.778 -DE/DX = 0.0 ! ! D65 D(5,7,12,1) 20.2174 -DE/DX = 0.0 ! ! D66 D(5,7,12,3) -0.0147 -DE/DX = 0.0 ! ! D67 D(5,7,12,13) -107.8598 -DE/DX = 0.0 ! ! D68 D(5,7,12,14) 62.0028 -DE/DX = 0.0 ! ! D69 D(8,7,12,1) 128.0652 -DE/DX = 0.0 ! ! D70 D(8,7,12,3) 107.8332 -DE/DX = 0.0 ! ! D71 D(8,7,12,13) -0.012 -DE/DX = 0.0 ! ! D72 D(8,7,12,14) 169.8506 -DE/DX = 0.0 ! ! D73 D(9,7,12,1) -41.7978 -DE/DX = 0.0 ! ! D74 D(9,7,12,3) -62.0298 -DE/DX = 0.0 ! ! D75 D(9,7,12,13) -169.875 -DE/DX = 0.0 ! ! D76 D(9,7,12,14) -0.0124 -DE/DX = 0.0 ! ! D77 D(7,12,14,2) -56.359 -DE/DX = 0.0 ! ! D78 D(7,12,14,15) -169.1043 -DE/DX = 0.0 ! ! D79 D(7,12,14,16) 34.6119 -DE/DX = 0.0 ! ! D80 D(13,12,14,2) 113.3786 -DE/DX = 0.0 ! ! D81 D(13,12,14,15) 0.6333 -DE/DX = 0.0 ! ! 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MEN ARE MORTAL; BUT IDEAS ARE IMMORTAL. -- WALTER LIPPMANN Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 21 21:41:44 2011.