Entering Link 1 = C:\G09W\l1.exe PID= 732. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 23-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\xt810\Desktop\boat&chair\{guess_ts_fro_opt2nd}.chk --------------------------------------------- # opt=(ts,modredundant,noeigen) freq hf/3-21g --------------------------------------------- 1/5=1,11=1,18=120,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=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; ---------------------- guess_ts_frozen_opt2nd ---------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.07776 1.20756 0.25388 C 1.44156 0.00298 -0.30559 H 1.35855 2.13007 -0.21929 H 0.89227 1.27448 1.30827 C 1.06875 -1.2085 0.25324 H 1.80448 0.0023 -1.31853 H 1.36141 -2.12848 -0.21804 H 0.90251 -1.27528 1.31126 C -1.06724 -1.20969 -0.2533 C -1.44141 0.00133 0.30558 H -1.35871 -2.12997 0.21813 H -0.90089 -1.27639 -1.3113 C -1.07942 1.20644 -0.25387 H -1.80409 0.00008 1.31861 H -1.36105 2.12856 0.21959 H -0.89449 1.2739 -1.30834 The following ModRedundant input section has been read: B 5 9 D B 1 13 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3771 estimate D2E/DX2 ! ! R2 R(1,3) 1.0741 estimate D2E/DX2 ! ! R3 R(1,4) 1.0727 estimate D2E/DX2 ! ! R4 R(1,10) 2.7935 estimate D2E/DX2 ! ! R5 R(1,13) 2.2161 calc D2E/DXDY, step= 0.0026 ! ! R6 R(1,15) 2.6071 estimate D2E/DX2 ! ! R7 R(1,16) 2.5169 estimate D2E/DX2 ! ! R8 R(2,5) 1.3853 estimate D2E/DX2 ! ! R9 R(2,6) 1.076 estimate D2E/DX2 ! ! R10 R(2,9) 2.787 estimate D2E/DX2 ! ! R11 R(2,12) 2.8522 estimate D2E/DX2 ! ! R12 R(2,13) 2.794 estimate D2E/DX2 ! ! R13 R(2,16) 2.8422 estimate D2E/DX2 ! ! R14 R(3,13) 2.6073 estimate D2E/DX2 ! ! R15 R(4,10) 2.8412 estimate D2E/DX2 ! ! R16 R(4,13) 2.5164 estimate D2E/DX2 ! ! R17 R(5,7) 1.0743 estimate D2E/DX2 ! ! R18 R(5,8) 1.0731 estimate D2E/DX2 ! ! R19 R(5,9) 2.1952 calc D2E/DXDY, step= 0.0026 ! ! R20 R(5,10) 2.787 estimate D2E/DX2 ! ! R21 R(5,11) 2.5967 estimate D2E/DX2 ! ! R22 R(5,12) 2.5163 estimate D2E/DX2 ! ! R23 R(7,9) 2.5969 estimate D2E/DX2 ! ! R24 R(8,9) 2.5164 estimate D2E/DX2 ! ! R25 R(8,10) 2.8522 estimate D2E/DX2 ! ! R26 R(9,10) 1.3853 estimate D2E/DX2 ! ! R27 R(9,11) 1.0743 estimate D2E/DX2 ! ! R28 R(9,12) 1.0731 estimate D2E/DX2 ! ! R29 R(10,13) 1.3771 estimate D2E/DX2 ! ! R30 R(10,14) 1.076 estimate D2E/DX2 ! ! R31 R(13,15) 1.0741 estimate D2E/DX2 ! ! R32 R(13,16) 1.0727 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.214 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.9736 estimate D2E/DX2 ! ! A3 A(2,1,10) 82.4177 estimate D2E/DX2 ! ! A4 A(2,1,15) 123.4209 estimate D2E/DX2 ! ! A5 A(3,1,4) 115.1268 estimate D2E/DX2 ! ! A6 A(3,1,10) 127.9329 estimate D2E/DX2 ! ! A7 A(3,1,15) 86.2933 estimate D2E/DX2 ! ! A8 A(3,1,16) 84.7668 estimate D2E/DX2 ! ! A9 A(4,1,15) 80.1618 estimate D2E/DX2 ! ! A10 A(4,1,16) 118.2274 estimate D2E/DX2 ! ! A11 A(10,1,15) 46.3081 estimate D2E/DX2 ! ! A12 A(10,1,16) 46.8607 estimate D2E/DX2 ! ! A13 A(15,1,16) 41.3674 estimate D2E/DX2 ! ! A14 A(1,2,5) 122.0055 estimate D2E/DX2 ! ! A15 A(1,2,6) 118.172 estimate D2E/DX2 ! ! A16 A(1,2,9) 97.7689 estimate D2E/DX2 ! ! A17 A(1,2,12) 108.5812 estimate D2E/DX2 ! ! A18 A(5,2,6) 118.0339 estimate D2E/DX2 ! ! A19 A(5,2,13) 97.2615 estimate D2E/DX2 ! ! A20 A(5,2,16) 108.1916 estimate D2E/DX2 ! ! A21 A(6,2,9) 108.724 estimate D2E/DX2 ! ! A22 A(6,2,12) 86.8345 estimate D2E/DX2 ! ! A23 A(6,2,13) 108.7859 estimate D2E/DX2 ! ! A24 A(6,2,16) 86.8685 estimate D2E/DX2 ! ! A25 A(9,2,13) 51.3068 estimate D2E/DX2 ! ! A26 A(9,2,16) 57.4054 estimate D2E/DX2 ! ! A27 A(12,2,13) 57.2286 estimate D2E/DX2 ! ! A28 A(12,2,16) 53.2126 estimate D2E/DX2 ! ! A29 A(2,5,7) 119.9098 estimate D2E/DX2 ! ! A30 A(2,5,8) 119.5953 estimate D2E/DX2 ! ! A31 A(2,5,10) 82.5496 estimate D2E/DX2 ! ! A32 A(2,5,11) 123.8122 estimate D2E/DX2 ! ! A33 A(7,5,8) 114.9253 estimate D2E/DX2 ! ! A34 A(7,5,10) 128.7069 estimate D2E/DX2 ! ! A35 A(7,5,11) 86.838 estimate D2E/DX2 ! ! A36 A(7,5,12) 85.2603 estimate D2E/DX2 ! ! A37 A(8,5,11) 81.1659 estimate D2E/DX2 ! ! A38 A(8,5,12) 119.3465 estimate D2E/DX2 ! ! A39 A(10,5,11) 46.5543 estimate D2E/DX2 ! ! A40 A(10,5,12) 47.0307 estimate D2E/DX2 ! ! A41 A(11,5,12) 41.435 estimate D2E/DX2 ! ! A42 A(2,9,7) 46.5545 estimate D2E/DX2 ! ! A43 A(2,9,8) 47.0287 estimate D2E/DX2 ! ! A44 A(2,9,10) 82.5493 estimate D2E/DX2 ! ! A45 A(2,9,11) 128.6966 estimate D2E/DX2 ! ! A46 A(7,9,8) 41.4327 estimate D2E/DX2 ! ! A47 A(7,9,10) 123.8098 estimate D2E/DX2 ! ! A48 A(7,9,11) 86.8295 estimate D2E/DX2 ! ! A49 A(7,9,12) 81.1653 estimate D2E/DX2 ! ! A50 A(8,9,11) 85.2507 estimate D2E/DX2 ! ! A51 A(8,9,12) 119.3441 estimate D2E/DX2 ! ! A52 A(10,9,11) 119.905 estimate D2E/DX2 ! ! A53 A(10,9,12) 119.6033 estimate D2E/DX2 ! ! A54 A(11,9,12) 114.928 estimate D2E/DX2 ! ! A55 A(1,10,5) 51.3093 estimate D2E/DX2 ! ! A56 A(1,10,8) 57.2287 estimate D2E/DX2 ! ! A57 A(1,10,9) 97.2637 estimate D2E/DX2 ! ! A58 A(1,10,14) 108.7772 estimate D2E/DX2 ! ! A59 A(4,10,5) 57.409 estimate D2E/DX2 ! ! A60 A(4,10,8) 53.2112 estimate D2E/DX2 ! ! A61 A(4,10,9) 108.1959 estimate D2E/DX2 ! ! A62 A(4,10,14) 86.8541 estimate D2E/DX2 ! ! A63 A(5,10,13) 97.7874 estimate D2E/DX2 ! ! A64 A(5,10,14) 108.7093 estimate D2E/DX2 ! ! A65 A(8,10,13) 108.5974 estimate D2E/DX2 ! ! A66 A(8,10,14) 86.8196 estimate D2E/DX2 ! ! A67 A(9,10,13) 122.0152 estimate D2E/DX2 ! ! A68 A(9,10,14) 118.0261 estimate D2E/DX2 ! ! A69 A(13,10,14) 118.1713 estimate D2E/DX2 ! ! A70 A(2,13,3) 46.3018 estimate D2E/DX2 ! ! A71 A(2,13,4) 46.8566 estimate D2E/DX2 ! ! A72 A(2,13,10) 82.4011 estimate D2E/DX2 ! ! A73 A(2,13,15) 127.9159 estimate D2E/DX2 ! ! A74 A(3,13,4) 41.3704 estimate D2E/DX2 ! ! A75 A(3,13,10) 123.3962 estimate D2E/DX2 ! ! A76 A(3,13,15) 86.285 estimate D2E/DX2 ! ! A77 A(3,13,16) 80.1864 estimate D2E/DX2 ! ! A78 A(4,13,15) 84.7557 estimate D2E/DX2 ! ! A79 A(4,13,16) 118.2585 estimate D2E/DX2 ! ! A80 A(10,13,15) 120.2168 estimate D2E/DX2 ! ! A81 A(10,13,16) 119.9817 estimate D2E/DX2 ! ! A82 A(15,13,16) 115.1193 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -178.2234 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -13.7617 estimate D2E/DX2 ! ! D3 D(3,1,2,9) -129.9033 estimate D2E/DX2 ! ! D4 D(3,1,2,12) -110.3052 estimate D2E/DX2 ! ! D5 D(4,1,2,5) 27.2082 estimate D2E/DX2 ! ! D6 D(4,1,2,6) -168.3301 estimate D2E/DX2 ! ! D7 D(4,1,2,9) 75.5283 estimate D2E/DX2 ! ! D8 D(4,1,2,12) 95.1264 estimate D2E/DX2 ! ! D9 D(10,1,2,5) -48.4216 estimate D2E/DX2 ! ! D10 D(10,1,2,6) 116.0402 estimate D2E/DX2 ! ! D11 D(10,1,2,9) -0.1014 estimate D2E/DX2 ! ! D12 D(10,1,2,12) 19.4967 estimate D2E/DX2 ! ! D13 D(15,1,2,5) -71.0866 estimate D2E/DX2 ! ! D14 D(15,1,2,6) 93.3752 estimate D2E/DX2 ! ! D15 D(15,1,2,9) -22.7664 estimate D2E/DX2 ! ! D16 D(15,1,2,12) -3.1683 estimate D2E/DX2 ! ! D17 D(2,1,10,5) 23.8255 estimate D2E/DX2 ! ! D18 D(2,1,10,8) 49.9069 estimate D2E/DX2 ! ! D19 D(2,1,10,9) 0.2038 estimate D2E/DX2 ! ! D20 D(2,1,10,14) 123.1354 estimate D2E/DX2 ! ! D21 D(3,1,10,5) 146.5027 estimate D2E/DX2 ! ! D22 D(3,1,10,8) 172.584 estimate D2E/DX2 ! ! D23 D(3,1,10,9) 122.881 estimate D2E/DX2 ! ! D24 D(3,1,10,14) -114.1874 estimate D2E/DX2 ! ! D25 D(15,1,10,5) 177.4145 estimate D2E/DX2 ! ! D26 D(15,1,10,8) -156.5042 estimate D2E/DX2 ! ! D27 D(15,1,10,9) 153.7927 estimate D2E/DX2 ! ! D28 D(15,1,10,14) -83.2756 estimate D2E/DX2 ! ! D29 D(16,1,10,5) 119.2298 estimate D2E/DX2 ! ! D30 D(16,1,10,8) 145.3111 estimate D2E/DX2 ! ! D31 D(16,1,10,9) 95.608 estimate D2E/DX2 ! ! D32 D(16,1,10,14) -141.4603 estimate D2E/DX2 ! ! D33 D(1,2,5,7) 179.272 estimate D2E/DX2 ! ! D34 D(1,2,5,8) -28.3696 estimate D2E/DX2 ! ! D35 D(1,2,5,10) 48.554 estimate D2E/DX2 ! ! D36 D(1,2,5,11) 71.2919 estimate D2E/DX2 ! ! D37 D(6,2,5,7) 14.7898 estimate D2E/DX2 ! ! D38 D(6,2,5,8) 167.1481 estimate D2E/DX2 ! ! D39 D(6,2,5,10) -115.9283 estimate D2E/DX2 ! ! D40 D(6,2,5,11) -93.1903 estimate D2E/DX2 ! ! D41 D(13,2,5,7) 130.6156 estimate D2E/DX2 ! ! D42 D(13,2,5,8) -77.0261 estimate D2E/DX2 ! ! D43 D(13,2,5,10) -0.1025 estimate D2E/DX2 ! ! D44 D(13,2,5,11) 22.6355 estimate D2E/DX2 ! ! D45 D(16,2,5,7) 111.0956 estimate D2E/DX2 ! ! D46 D(16,2,5,8) -96.546 estimate D2E/DX2 ! ! D47 D(16,2,5,10) -19.6224 estimate D2E/DX2 ! ! D48 D(16,2,5,11) 3.1156 estimate D2E/DX2 ! ! D49 D(1,2,9,7) -153.537 estimate D2E/DX2 ! ! D50 D(1,2,9,8) -95.4721 estimate D2E/DX2 ! ! D51 D(1,2,9,10) 0.2044 estimate D2E/DX2 ! ! D52 D(1,2,9,11) -122.4439 estimate D2E/DX2 ! ! D53 D(6,2,9,7) 83.1396 estimate D2E/DX2 ! ! D54 D(6,2,9,8) 141.2044 estimate D2E/DX2 ! ! D55 D(6,2,9,10) -123.119 estimate D2E/DX2 ! ! D56 D(6,2,9,11) 114.2327 estimate D2E/DX2 ! ! D57 D(13,2,9,7) -177.4115 estimate D2E/DX2 ! ! D58 D(13,2,9,8) -119.3466 estimate D2E/DX2 ! ! D59 D(13,2,9,10) -23.6701 estimate D2E/DX2 ! ! D60 D(13,2,9,11) -146.3183 estimate D2E/DX2 ! ! D61 D(16,2,9,7) 156.5697 estimate D2E/DX2 ! ! D62 D(16,2,9,8) -145.3654 estimate D2E/DX2 ! ! D63 D(16,2,9,10) -49.6888 estimate D2E/DX2 ! ! D64 D(16,2,9,11) -172.3371 estimate D2E/DX2 ! ! D65 D(5,2,13,3) 153.786 estimate D2E/DX2 ! ! D66 D(5,2,13,4) 95.5914 estimate D2E/DX2 ! ! D67 D(5,2,13,10) 0.2075 estimate D2E/DX2 ! ! D68 D(5,2,13,15) 122.8686 estimate D2E/DX2 ! ! D69 D(6,2,13,3) -83.2716 estimate D2E/DX2 ! ! D70 D(6,2,13,4) -141.4662 estimate D2E/DX2 ! ! D71 D(6,2,13,10) 123.1499 estimate D2E/DX2 ! ! D72 D(6,2,13,15) -114.189 estimate D2E/DX2 ! ! D73 D(9,2,13,3) 177.4065 estimate D2E/DX2 ! ! D74 D(9,2,13,4) 119.2119 estimate D2E/DX2 ! ! D75 D(9,2,13,10) 23.828 estimate D2E/DX2 ! ! D76 D(9,2,13,15) 146.4891 estimate D2E/DX2 ! ! D77 D(12,2,13,3) -156.513 estimate D2E/DX2 ! ! D78 D(12,2,13,4) 145.2924 estimate D2E/DX2 ! ! D79 D(12,2,13,10) 49.9085 estimate D2E/DX2 ! ! D80 D(12,2,13,15) 172.5696 estimate D2E/DX2 ! ! D81 D(13,2,16,1) 54.6298 estimate D2E/DX2 ! ! D82 D(1,4,10,13) -54.637 estimate D2E/DX2 ! ! D83 D(2,5,10,1) -23.6686 estimate D2E/DX2 ! ! D84 D(2,5,10,4) -49.6933 estimate D2E/DX2 ! ! D85 D(2,5,10,13) 0.2082 estimate D2E/DX2 ! ! D86 D(2,5,10,14) -123.1179 estimate D2E/DX2 ! ! D87 D(7,5,10,1) -146.3272 estimate D2E/DX2 ! ! D88 D(7,5,10,4) -172.3519 estimate D2E/DX2 ! ! D89 D(7,5,10,13) -122.4504 estimate D2E/DX2 ! ! D90 D(7,5,10,14) 114.2235 estimate D2E/DX2 ! ! D91 D(11,5,10,1) -177.4159 estimate D2E/DX2 ! ! D92 D(11,5,10,4) 156.5594 estimate D2E/DX2 ! ! D93 D(11,5,10,13) -153.5391 estimate D2E/DX2 ! ! D94 D(11,5,10,14) 83.1348 estimate D2E/DX2 ! ! D95 D(12,5,10,1) -119.3486 estimate D2E/DX2 ! ! D96 D(12,5,10,4) -145.3733 estimate D2E/DX2 ! ! D97 D(12,5,10,13) -95.4718 estimate D2E/DX2 ! ! D98 D(12,5,10,14) 141.2021 estimate D2E/DX2 ! ! D99 D(9,5,12,2) 115.6838 estimate D2E/DX2 ! ! D100 D(5,8,9,10) -115.6908 estimate D2E/DX2 ! ! D101 D(2,9,10,1) -0.1007 estimate D2E/DX2 ! ! D102 D(2,9,10,4) -19.6264 estimate D2E/DX2 ! ! D103 D(2,9,10,13) 48.5732 estimate D2E/DX2 ! ! D104 D(2,9,10,14) -115.9144 estimate D2E/DX2 ! ! D105 D(7,9,10,1) 22.6417 estimate D2E/DX2 ! ! D106 D(7,9,10,4) 3.116 estimate D2E/DX2 ! ! D107 D(7,9,10,13) 71.3155 estimate D2E/DX2 ! ! D108 D(7,9,10,14) -93.172 estimate D2E/DX2 ! ! D109 D(11,9,10,1) 130.6033 estimate D2E/DX2 ! ! D110 D(11,9,10,4) 111.0776 estimate D2E/DX2 ! ! D111 D(11,9,10,13) 179.2771 estimate D2E/DX2 ! ! D112 D(11,9,10,14) 14.7896 estimate D2E/DX2 ! ! D113 D(12,9,10,1) -77.0238 estimate D2E/DX2 ! ! D114 D(12,9,10,4) -96.5495 estimate D2E/DX2 ! ! D115 D(12,9,10,13) -28.3499 estimate D2E/DX2 ! ! D116 D(12,9,10,14) 167.1625 estimate D2E/DX2 ! ! D117 D(5,10,13,2) -0.1033 estimate D2E/DX2 ! ! D118 D(5,10,13,3) -22.7677 estimate D2E/DX2 ! ! D119 D(5,10,13,15) -129.8749 estimate D2E/DX2 ! ! D120 D(5,10,13,16) 75.5501 estimate D2E/DX2 ! ! D121 D(8,10,13,2) 19.498 estimate D2E/DX2 ! ! D122 D(8,10,13,3) -3.1665 estimate D2E/DX2 ! ! D123 D(8,10,13,15) -110.2736 estimate D2E/DX2 ! ! D124 D(8,10,13,16) 95.1514 estimate D2E/DX2 ! ! D125 D(9,10,13,2) -48.4335 estimate D2E/DX2 ! ! D126 D(9,10,13,3) -71.098 estimate D2E/DX2 ! ! D127 D(9,10,13,15) -178.2051 estimate D2E/DX2 ! ! D128 D(9,10,13,16) 27.2199 estimate D2E/DX2 ! ! D129 D(14,10,13,2) 116.0326 estimate D2E/DX2 ! ! D130 D(14,10,13,3) 93.3681 estimate D2E/DX2 ! ! D131 D(14,10,13,15) -13.7391 estimate D2E/DX2 ! ! D132 D(14,10,13,16) -168.3141 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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 1.077760 1.207563 0.253876 2 6 0 1.441559 0.002983 -0.305593 3 1 0 1.358555 2.130073 -0.219286 4 1 0 0.892274 1.274484 1.308267 5 6 0 1.068751 -1.208496 0.253240 6 1 0 1.804477 0.002304 -1.318526 7 1 0 1.361407 -2.128476 -0.218041 8 1 0 0.902511 -1.275280 1.311261 9 6 0 -1.067241 -1.209693 -0.253298 10 6 0 -1.441410 0.001326 0.305585 11 1 0 -1.358705 -2.129973 0.218131 12 1 0 -0.900890 -1.276386 -1.311303 13 6 0 -1.079418 1.206436 -0.253870 14 1 0 -1.804092 0.000080 1.318608 15 1 0 -1.361052 2.128556 0.219589 16 1 0 -0.894488 1.273900 -1.308338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377087 0.000000 3 H 1.074130 2.130458 0.000000 4 H 1.072672 2.126729 1.811869 0.000000 5 C 2.416076 1.385266 3.384274 2.703593 0.000000 6 H 2.110264 1.075984 2.436099 3.057875 2.116076 7 H 3.381171 2.134762 4.258550 3.758968 1.074298 8 H 2.704308 2.130433 3.761247 2.549786 1.073081 9 C 3.271296 2.787005 4.127915 3.528359 2.195232 10 C 2.793546 2.947042 3.556242 2.841194 2.786991 11 H 4.132407 3.558830 5.071768 4.224410 2.596709 12 H 3.540458 2.852245 4.231023 4.072410 2.516324 13 C 2.216128 2.793976 2.607300 2.516441 3.271649 14 H 3.301021 3.629365 4.111487 2.982383 3.293766 15 H 2.607145 3.556474 2.754791 2.644265 4.128073 16 H 2.516878 2.842154 2.644856 3.168460 3.529181 6 7 8 9 10 6 H 0.000000 7 H 2.438770 0.000000 8 H 3.059663 1.810329 0.000000 9 C 3.293997 2.596871 2.516360 0.000000 10 C 3.629535 3.558936 2.852205 1.385251 0.000000 11 H 4.112620 2.754861 2.653024 1.074296 2.134696 12 H 2.992342 2.653162 3.182781 1.073078 2.130502 13 C 3.301557 4.132863 3.540705 2.416160 1.377069 14 H 4.469480 4.112472 2.992039 2.115984 1.075990 15 H 4.111851 5.072043 4.231023 3.384354 2.130483 16 H 2.983533 4.225396 4.073060 2.703921 2.126809 11 12 13 14 15 11 H 0.000000 12 H 1.810352 0.000000 13 C 3.381186 2.704523 0.000000 14 H 2.438554 3.059668 2.110245 0.000000 15 H 4.258530 3.761517 1.074144 2.436091 0.000000 16 H 3.759250 2.550296 1.072685 3.057915 1.811817 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 1.077760 -1.207563 -0.253876 2 6 0 1.441559 -0.002983 0.305593 3 1 0 1.358555 -2.130073 0.219286 4 1 0 0.892274 -1.274484 -1.308267 5 6 0 1.068751 1.208496 -0.253240 6 1 0 1.804477 -0.002304 1.318526 7 1 0 1.361407 2.128476 0.218041 8 1 0 0.902511 1.275280 -1.311261 9 6 0 -1.067241 1.209693 0.253298 10 6 0 -1.441410 -0.001326 -0.305585 11 1 0 -1.358705 2.129973 -0.218131 12 1 0 -0.900890 1.276386 1.311303 13 6 0 -1.079418 -1.206436 0.253870 14 1 0 -1.804092 -0.000080 -1.318608 15 1 0 -1.361052 -2.128556 -0.219589 16 1 0 -0.894488 -1.273900 1.308338 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5608772 3.6523688 2.3254570 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5909736485 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.614998657 A.U. after 12 cycles Convg = 0.2961D-08 -V/T = 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17106 -11.17031 -11.16933 -11.16866 -11.15300 Alpha occ. eigenvalues -- -11.15298 -1.08927 -1.03966 -0.93967 -0.87964 Alpha occ. eigenvalues -- -0.75797 -0.74719 -0.65309 -0.63707 -0.60325 Alpha occ. eigenvalues -- -0.57904 -0.52962 -0.51275 -0.50407 -0.49602 Alpha occ. eigenvalues -- -0.47954 -0.30341 -0.29964 Alpha virt. eigenvalues -- 0.15678 0.16967 0.28183 0.28799 0.31327 Alpha virt. eigenvalues -- 0.31916 0.32718 0.32980 0.37695 0.38180 Alpha virt. eigenvalues -- 0.38744 0.38751 0.41741 0.53970 0.53993 Alpha virt. eigenvalues -- 0.58264 0.58664 0.87492 0.88050 0.88602 Alpha virt. eigenvalues -- 0.93203 0.98231 0.99713 1.06153 1.07139 Alpha virt. eigenvalues -- 1.07212 1.08304 1.11584 1.13275 1.18236 Alpha virt. eigenvalues -- 1.24222 1.30026 1.30354 1.31639 1.33903 Alpha virt. eigenvalues -- 1.34751 1.38105 1.40381 1.41062 1.43297 Alpha virt. eigenvalues -- 1.46203 1.51109 1.60761 1.64690 1.65723 Alpha virt. eigenvalues -- 1.75765 1.86134 1.97155 2.23171 2.26121 Alpha virt. eigenvalues -- 2.65876 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.302611 0.448086 0.390079 0.397632 -0.105840 -0.041042 2 C 0.448086 5.272033 -0.046352 -0.051787 0.434464 0.405832 3 H 0.390079 -0.046352 0.470333 -0.023550 0.003040 -0.002134 4 H 0.397632 -0.051787 -0.023550 0.468733 0.000540 0.002198 5 C -0.105840 0.434464 0.003040 0.000540 5.302218 -0.040648 6 H -0.041042 0.405832 -0.002134 0.002198 -0.040648 0.464037 7 H 0.003072 -0.045931 -0.000058 -0.000015 0.389421 -0.002129 8 H 0.000635 -0.051634 -0.000016 0.001812 0.396579 0.002186 9 C -0.016766 -0.036442 0.000118 0.000316 0.105960 0.000159 10 C -0.035132 -0.037991 0.000487 -0.003772 -0.036438 0.000025 11 H 0.000125 0.000514 0.000000 -0.000005 -0.006966 -0.000007 12 H 0.000320 -0.003575 -0.000005 0.000002 -0.011922 0.000257 13 C 0.086884 -0.035081 -0.005994 -0.011334 -0.016756 0.000102 14 H 0.000103 0.000026 -0.000007 0.000266 0.000158 0.000003 15 H -0.005996 0.000487 -0.000053 -0.000247 0.000118 -0.000007 16 H -0.011313 -0.003762 -0.000247 0.000510 0.000314 0.000265 7 8 9 10 11 12 1 C 0.003072 0.000635 -0.016766 -0.035132 0.000125 0.000320 2 C -0.045931 -0.051634 -0.036442 -0.037991 0.000514 -0.003575 3 H -0.000058 -0.000016 0.000118 0.000487 0.000000 -0.000005 4 H -0.000015 0.001812 0.000316 -0.003772 -0.000005 0.000002 5 C 0.389421 0.396579 0.105960 -0.036438 -0.006966 -0.011922 6 H -0.002129 0.002186 0.000159 0.000025 -0.000007 0.000257 7 H 0.471561 -0.023668 -0.006960 0.000514 -0.000032 -0.000228 8 H -0.023668 0.470470 -0.011924 -0.003577 -0.000229 0.000516 9 C -0.006960 -0.011924 5.302215 0.434473 0.389425 0.396577 10 C 0.000514 -0.003577 0.434473 5.272042 -0.045943 -0.051621 11 H -0.000032 -0.000229 0.389425 -0.045943 0.471564 -0.023663 12 H -0.000228 0.000516 0.396577 -0.051621 -0.023663 0.470443 13 C 0.000125 0.000319 -0.105812 0.448084 0.003071 0.000638 14 H -0.000007 0.000258 -0.040662 0.405836 -0.002130 0.002186 15 H 0.000000 -0.000005 0.003039 -0.046355 -0.000058 -0.000016 16 H -0.000005 0.000002 0.000538 -0.051770 -0.000015 0.001810 13 14 15 16 1 C 0.086884 0.000103 -0.005996 -0.011313 2 C -0.035081 0.000026 0.000487 -0.003762 3 H -0.005994 -0.000007 -0.000053 -0.000247 4 H -0.011334 0.000266 -0.000247 0.000510 5 C -0.016756 0.000158 0.000118 0.000314 6 H 0.000102 0.000003 -0.000007 0.000265 7 H 0.000125 -0.000007 0.000000 -0.000005 8 H 0.000319 0.000258 -0.000005 0.000002 9 C -0.105812 -0.040662 0.003039 0.000538 10 C 0.448084 0.405836 -0.046355 -0.051770 11 H 0.003071 -0.002130 -0.000058 -0.000015 12 H 0.000638 0.002186 -0.000016 0.001810 13 C 5.302575 -0.041044 0.390072 0.397621 14 H -0.041044 0.464047 -0.002135 0.002198 15 H 0.390072 -0.002135 0.470349 -0.023559 16 H 0.397621 0.002198 -0.023559 0.468711 Mulliken atomic charges: 1 1 C -0.413456 2 C -0.248889 3 H 0.214359 4 H 0.218702 5 C -0.414244 6 H 0.210901 7 H 0.214341 8 H 0.218276 9 C -0.414254 10 C -0.248864 11 H 0.214348 12 H 0.218282 13 C -0.413469 14 H 0.210903 15 H 0.214364 16 H 0.218699 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019605 2 C -0.037987 5 C 0.018373 9 C 0.018376 10 C -0.037960 13 C 0.019594 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 595.5114 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0030 Z= -0.0001 Tot= 0.0030 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9620 YY= -35.6226 ZZ= -36.6023 XY= 0.0057 XZ= 1.9043 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2330 YY= 3.1064 ZZ= 2.1266 XY= 0.0057 XZ= 1.9043 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0027 YYY= -0.1856 ZZZ= 0.0003 XYY= 0.0000 XXY= 0.1879 XXZ= 0.0023 XZZ= -0.0014 YZZ= -0.0159 YYZ= 0.0003 XYZ= -0.0438 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -443.1884 YYYY= -307.7633 ZZZZ= -87.1043 XXXY= 0.0400 XXXZ= 13.5977 YYYX= 0.0128 YYYZ= -0.0080 ZZZX= 2.5969 ZZZY= -0.0032 XXYY= -116.5963 XXZZ= -78.9301 YYZZ= -68.7605 XXYZ= -0.0056 YYXZ= 4.1336 ZZXY= 0.0031 N-N= 2.275909736485D+02 E-N=-9.934523010589D+02 KE= 2.311128137502D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008379952 0.000007742 -0.001997366 2 6 -0.000029851 0.000027042 0.000010887 3 1 0.000011712 0.000002954 0.000006046 4 1 0.000006679 -0.000000930 -0.000000663 5 6 -0.014161498 -0.000017778 -0.003349566 6 1 -0.000013205 -0.000021795 -0.000007198 7 1 0.000018204 0.000012737 -0.000004854 8 1 -0.000016914 -0.000003156 0.000000984 9 6 0.014178183 -0.000014269 0.003356189 10 6 -0.000014417 0.000012800 -0.000008467 11 1 -0.000022996 0.000009096 -0.000003034 12 1 0.000005701 0.000003266 -0.000004091 13 6 0.008410610 0.000029911 0.001988077 14 1 0.000016680 -0.000014139 0.000006722 15 1 -0.000022773 -0.000013068 -0.000003988 16 1 0.000013837 -0.000020414 0.000010325 ------------------------------------------------------------------- Cartesian Forces: Max 0.014178183 RMS 0.003454961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003015279 RMS 0.000490221 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006925 RMS(Int)= 0.00028451 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.077489 1.207602 0.253851 2 6 0 1.441494 0.002943 -0.305621 3 1 0 1.358435 2.130202 -0.219354 4 1 0 0.892141 1.274570 1.308341 5 6 0 1.068750 -1.208560 0.253242 6 1 0 1.804417 0.002269 -1.318552 7 1 0 1.361425 -2.128537 -0.218030 8 1 0 0.902522 -1.275336 1.311277 9 6 0 -1.067240 -1.209756 -0.253300 10 6 0 -1.441345 0.001287 0.305612 11 1 0 -1.358723 -2.130034 0.218120 12 1 0 -0.900901 -1.276442 -1.311320 13 6 0 -1.079147 1.206476 -0.253845 14 1 0 -1.804032 0.000045 1.318633 15 1 0 -1.360933 2.128685 0.219657 16 1 0 -0.894355 1.273986 -1.308411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377211 0.000000 3 H 1.074265 2.130627 0.000000 4 H 1.072748 2.126898 1.812012 0.000000 5 C 2.416177 1.385282 3.384464 2.703767 0.000000 6 H 2.110379 1.075984 2.436233 3.058032 2.116093 7 H 3.381288 2.134781 4.258740 3.759145 1.074297 8 H 2.704393 2.130457 3.761433 2.549929 1.073093 9 C 3.271190 2.786956 4.127999 3.528424 2.195231 10 C 2.793277 2.946925 3.556211 2.841104 2.786942 11 H 4.132338 3.558808 5.071878 4.224488 2.596724 12 H 3.540376 2.852204 4.231101 4.072503 2.516344 13 C 2.215589 2.793708 2.606966 2.516155 3.271543 14 H 3.300776 3.629276 4.111469 2.982259 3.293730 15 H 2.606811 3.556443 2.754577 2.644066 4.128158 16 H 2.516592 2.842063 2.644658 3.168431 3.529245 6 7 8 9 10 6 H 0.000000 7 H 2.438796 0.000000 8 H 3.059688 1.810338 0.000000 9 C 3.293961 2.596886 2.516379 0.000000 10 C 3.629446 3.558914 2.852164 1.385266 0.000000 11 H 4.112607 2.754893 2.653061 1.074295 2.134715 12 H 2.992307 2.653199 3.182821 1.073090 2.130526 13 C 3.301312 4.132794 3.540623 2.416262 1.377193 14 H 4.469413 4.112458 2.992004 2.116000 1.075990 15 H 4.111833 5.072153 4.231101 3.384544 2.130652 16 H 2.983410 4.225474 4.073153 2.704094 2.126977 11 12 13 14 15 11 H 0.000000 12 H 1.810360 0.000000 13 C 3.381303 2.704609 0.000000 14 H 2.438579 3.059693 2.110360 0.000000 15 H 4.258720 3.761703 1.074279 2.436225 0.000000 16 H 3.759426 2.550438 1.072761 3.058071 1.811960 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 1.077488 -1.207617 -0.253851 2 6 0 1.441494 -0.002959 0.305621 3 1 0 1.358433 -2.130218 0.219354 4 1 0 0.892140 -1.274585 -1.308341 5 6 0 1.068751 1.208545 -0.253242 6 1 0 1.804417 -0.002285 1.318552 7 1 0 1.361427 2.128521 0.218030 8 1 0 0.902524 1.275321 -1.311277 9 6 0 -1.067239 1.209744 0.253300 10 6 0 -1.441345 -0.001299 -0.305612 11 1 0 -1.358721 2.130021 -0.218120 12 1 0 -0.900900 1.276429 1.311320 13 6 0 -1.079149 -1.206489 0.253845 14 1 0 -1.804032 -0.000057 -1.318633 15 1 0 -1.360935 -2.128698 -0.219657 16 1 0 -0.894356 -1.273999 1.308411 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5604995 3.6528774 2.3255831 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5902293525 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.615007445 A.U. after 8 cycles Convg = 0.4378D-08 -V/T = 2.0022 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 -0.008397211 0.000050979 -0.002020740 2 6 -0.000048624 -0.000001169 0.000064298 3 1 -0.000012646 -0.000081894 0.000051108 4 1 0.000026436 -0.000008370 -0.000054306 5 6 -0.014082216 0.000054965 -0.003356982 6 1 -0.000014937 -0.000017950 -0.000005368 7 1 0.000014854 0.000012677 -0.000008930 8 1 -0.000025294 -0.000002399 -0.000010887 9 6 0.014098832 0.000058373 0.003363610 10 6 0.000004314 -0.000015469 -0.000061834 11 1 -0.000019642 0.000009040 0.000001046 12 1 0.000014075 0.000004036 0.000007774 13 6 0.008427901 0.000073244 0.002011288 14 1 0.000018395 -0.000010299 0.000004895 15 1 0.000001659 -0.000097863 -0.000049058 16 1 -0.000005896 -0.000027901 0.000064085 ------------------------------------------------------------------- Cartesian Forces: Max 0.014098832 RMS 0.003444193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002993494 RMS 0.000486875 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006934 RMS(Int)= 0.00028394 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.077758 1.207625 0.253879 2 6 0 1.441495 0.003020 -0.305623 3 1 0 1.358573 2.130133 -0.219275 4 1 0 0.892283 1.274542 1.308285 5 6 0 1.068476 -1.208540 0.253215 6 1 0 1.804419 0.002334 -1.318553 7 1 0 1.361287 -2.128613 -0.218109 8 1 0 0.902385 -1.275346 1.311339 9 6 0 -1.066966 -1.209737 -0.253273 10 6 0 -1.441346 0.001363 0.305614 11 1 0 -1.358585 -2.130110 0.218199 12 1 0 -0.900763 -1.276452 -1.311381 13 6 0 -1.079417 1.206499 -0.253872 14 1 0 -1.804034 0.000110 1.318635 15 1 0 -1.361070 2.128615 0.219578 16 1 0 -0.894497 1.273958 -1.308356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377105 0.000000 3 H 1.074128 2.130479 0.000000 4 H 1.072685 2.126758 1.811878 0.000000 5 C 2.416183 1.385396 3.384396 2.703685 0.000000 6 H 2.110285 1.075984 2.436127 3.057905 2.116196 7 H 3.381367 2.134936 4.258746 3.759163 1.074439 8 H 2.704464 2.130593 3.761405 2.549910 1.073162 9 C 3.271190 2.786736 4.127847 3.528280 2.194685 10 C 2.793498 2.946929 3.556222 2.841155 2.786722 11 H 4.132496 3.558804 5.071883 4.224494 2.596371 12 H 3.540512 2.852152 4.231089 4.072498 2.516044 13 C 2.216126 2.793928 2.607315 2.516459 3.271543 14 H 3.300989 3.629281 4.111478 2.982350 3.293519 15 H 2.607160 3.556454 2.754824 2.644301 4.128006 16 H 2.516896 2.842115 2.644892 3.168500 3.529102 6 7 8 9 10 6 H 0.000000 7 H 2.438910 0.000000 8 H 3.059815 1.810488 0.000000 9 C 3.293750 2.596533 2.516080 0.000000 10 C 3.629451 3.558910 2.852112 1.385380 0.000000 11 H 4.112605 2.754646 2.652840 1.074437 2.134870 12 H 2.992216 2.652978 3.182767 1.073158 2.130661 13 C 3.301525 4.132951 3.540759 2.416268 1.377087 14 H 4.469418 4.112457 2.991913 2.116103 1.075990 15 H 4.111841 5.072158 4.231090 3.384476 2.130504 16 H 2.983501 4.225481 4.073148 2.704013 2.126838 11 12 13 14 15 11 H 0.000000 12 H 1.810511 0.000000 13 C 3.381382 2.704679 0.000000 14 H 2.438693 3.059820 2.110266 0.000000 15 H 4.258726 3.761676 1.074143 2.436119 0.000000 16 H 3.759445 2.550419 1.072698 3.057945 1.811826 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 1.077757 -1.207614 -0.253879 2 6 0 1.441495 -0.003009 0.305623 3 1 0 1.358571 -2.130122 0.219275 4 1 0 0.892282 -1.274531 -1.308285 5 6 0 1.068477 1.208551 -0.253215 6 1 0 1.804419 -0.002324 1.318553 7 1 0 1.361289 2.128624 0.218109 8 1 0 0.902386 1.275357 -1.311339 9 6 0 -1.066965 1.209750 0.253273 10 6 0 -1.441346 -0.001350 -0.305614 11 1 0 -1.358583 2.130123 -0.218199 12 1 0 -0.900762 1.276465 1.311381 13 6 0 -1.079418 -1.206486 0.253872 14 1 0 -1.804034 -0.000097 -1.318635 15 1 0 -1.361072 -2.128602 -0.219578 16 1 0 -0.894498 -1.273945 1.308356 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5604897 3.6528742 2.3255810 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5900396737 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.615013705 A.U. after 7 cycles Convg = 0.9357D-08 -V/T = 2.0022 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 -0.008298595 -0.000068985 -0.002005978 2 6 -0.000049425 0.000061852 0.000063928 3 1 0.000008538 0.000003265 0.000001923 4 1 -0.000001411 -0.000002179 -0.000013894 5 6 -0.014181917 -0.000063707 -0.003371808 6 1 -0.000014914 -0.000025223 -0.000005341 7 1 -0.000007337 0.000100189 0.000043115 8 1 0.000001902 0.000001618 -0.000055745 9 6 0.014198688 -0.000060148 0.003378422 10 6 0.000005094 0.000047634 -0.000061512 11 1 0.000002412 0.000096549 -0.000051000 12 1 -0.000013119 0.000008022 0.000052639 13 6 0.008329355 -0.000046913 0.001996691 14 1 0.000018396 -0.000017563 0.000004872 15 1 -0.000019602 -0.000012753 0.000000133 16 1 0.000021936 -0.000021659 0.000023554 ------------------------------------------------------------------- Cartesian Forces: Max 0.014198688 RMS 0.003451548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003003900 RMS 0.000487403 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 -- first step. ITU= 0 Eigenvalues --- -0.02300 0.00446 0.01792 0.01856 0.02077 Eigenvalues --- 0.02537 0.03357 0.03813 0.03858 0.03911 Eigenvalues --- 0.04139 0.04219 0.04426 0.04911 0.04924 Eigenvalues --- 0.05017 0.05092 0.05626 0.05866 0.06213 Eigenvalues --- 0.06539 0.06574 0.06711 0.09480 0.09925 Eigenvalues --- 0.10224 0.10381 0.12312 0.25442 0.25445 Eigenvalues --- 0.25811 0.26725 0.27762 0.28335 0.28801 Eigenvalues --- 0.28924 0.31871 0.32980 0.33148 0.33751 Eigenvalues --- 0.36483 0.36486 Eigenvectors required to have negative eigenvalues: R19 R5 R23 R21 R6 1 -0.31928 0.30406 -0.24221 -0.24217 0.23260 R14 R22 R24 R7 R16 1 0.23260 -0.16525 -0.16523 0.15979 0.15972 RFO step: Lambda0=1.774354253D-04 Lambda=-5.16198112D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.453 Iteration 1 RMS(Cart)= 0.00854564 RMS(Int)= 0.00011554 Iteration 2 RMS(Cart)= 0.00007778 RMS(Int)= 0.00007956 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60232 0.00050 0.00000 0.00580 0.00568 2.60800 R2 2.02981 0.00043 0.00000 0.00072 0.00065 2.03046 R3 2.02706 0.00032 0.00000 0.00081 0.00084 2.02790 R4 5.27904 -0.00113 0.00000 -0.07553 -0.07549 5.20354 R5 4.18787 -0.00176 0.00000 -0.11507 -0.11508 4.07279 R6 4.92679 -0.00100 0.00000 -0.08409 -0.08402 4.84277 R7 4.75621 -0.00083 0.00000 -0.06641 -0.06644 4.68977 R8 2.61777 0.00076 0.00000 -0.00035 -0.00046 2.61731 R9 2.03332 0.00000 0.00000 -0.00123 -0.00123 2.03209 R10 5.26668 -0.00164 0.00000 -0.06448 -0.06443 5.20224 R11 5.38996 -0.00065 0.00000 -0.03484 -0.03482 5.35515 R12 5.27985 -0.00114 0.00000 -0.07563 -0.07559 5.20426 R13 5.37089 -0.00053 0.00000 -0.03477 -0.03478 5.33611 R14 4.92708 -0.00100 0.00000 -0.08410 -0.08403 4.84305 R15 5.36908 -0.00051 0.00000 -0.03457 -0.03458 5.33450 R16 4.75538 -0.00083 0.00000 -0.06633 -0.06635 4.68903 R17 2.03013 0.00077 0.00000 0.00060 0.00057 2.03070 R18 2.02783 0.00048 0.00000 0.00086 0.00085 2.02868 R19 4.14839 -0.00302 0.00000 -0.08682 -0.08681 4.06158 R20 5.26665 -0.00164 0.00000 -0.06451 -0.06445 5.20219 R21 4.90707 -0.00181 0.00000 -0.06204 -0.06203 4.84504 R22 4.75516 -0.00148 0.00000 -0.05108 -0.05107 4.70409 R23 4.90737 -0.00181 0.00000 -0.06207 -0.06206 4.84531 R24 4.75523 -0.00148 0.00000 -0.05110 -0.05110 4.70413 R25 5.38989 -0.00065 0.00000 -0.03486 -0.03484 5.35505 R26 2.61774 0.00077 0.00000 -0.00035 -0.00047 2.61728 R27 2.03013 0.00077 0.00000 0.00060 0.00057 2.03070 R28 2.02782 0.00048 0.00000 0.00086 0.00085 2.02868 R29 2.60228 0.00051 0.00000 0.00581 0.00568 2.60797 R30 2.03333 0.00000 0.00000 -0.00123 -0.00123 2.03210 R31 2.02984 0.00043 0.00000 0.00071 0.00064 2.03048 R32 2.02708 0.00032 0.00000 0.00080 0.00083 2.02791 A1 2.09813 -0.00013 0.00000 -0.00907 -0.00928 2.08885 A2 2.09393 -0.00001 0.00000 -0.00165 -0.00201 2.09193 A3 1.43846 -0.00007 0.00000 0.00466 0.00462 1.44308 A4 2.15410 0.00021 0.00000 0.01732 0.01738 2.17148 A5 2.00934 -0.00011 0.00000 -0.00768 -0.00815 2.00119 A6 2.23285 0.00044 0.00000 0.02025 0.02036 2.25321 A7 1.50610 0.00014 0.00000 0.00984 0.00984 1.51594 A8 1.47946 0.00009 0.00000 0.00499 0.00497 1.48443 A9 1.39909 0.00020 0.00000 0.01322 0.01316 1.41224 A10 2.06346 0.00048 0.00000 0.02647 0.02647 2.08993 A11 0.80823 0.00032 0.00000 0.01230 0.01240 0.82063 A12 0.81787 0.00033 0.00000 0.01338 0.01348 0.83136 A13 0.72200 0.00026 0.00000 0.01035 0.01038 0.73238 A14 2.12940 -0.00014 0.00000 -0.00471 -0.00485 2.12454 A15 2.06249 0.00003 0.00000 -0.00061 -0.00064 2.06186 A16 1.70639 0.00014 0.00000 -0.00608 -0.00605 1.70034 A17 1.89510 0.00016 0.00000 -0.00663 -0.00666 1.88844 A18 2.06008 0.00002 0.00000 0.00062 0.00059 2.06067 A19 1.69753 -0.00014 0.00000 -0.00006 -0.00003 1.69751 A20 1.88830 -0.00012 0.00000 0.00000 -0.00005 1.88825 A21 1.89759 0.00005 0.00000 0.00138 0.00137 1.89896 A22 1.51555 -0.00011 0.00000 -0.00201 -0.00200 1.51354 A23 1.89867 0.00006 0.00000 0.00096 0.00095 1.89962 A24 1.51614 -0.00005 0.00000 -0.00282 -0.00280 1.51335 A25 0.89547 0.00045 0.00000 0.01251 0.01260 0.90807 A26 1.00191 0.00045 0.00000 0.01194 0.01196 1.01387 A27 0.99883 0.00043 0.00000 0.01210 0.01214 1.01097 A28 0.92874 0.00034 0.00000 0.00958 0.00957 0.93830 A29 2.09282 -0.00027 0.00000 -0.00670 -0.00677 2.08605 A30 2.08733 -0.00011 0.00000 -0.00175 -0.00195 2.08538 A31 1.44076 0.00007 0.00000 0.00148 0.00146 1.44222 A32 2.16093 0.00056 0.00000 0.01062 0.01068 2.17161 A33 2.00583 -0.00014 0.00000 -0.00571 -0.00595 1.99987 A34 2.24636 0.00062 0.00000 0.01615 0.01620 2.26256 A35 1.51561 0.00018 0.00000 0.00826 0.00823 1.52384 A36 1.48807 0.00012 0.00000 0.00478 0.00477 1.49284 A37 1.41661 0.00033 0.00000 0.00983 0.00982 1.42643 A38 2.08299 0.00080 0.00000 0.01958 0.01959 2.10258 A39 0.81253 0.00051 0.00000 0.00916 0.00922 0.82175 A40 0.82084 0.00049 0.00000 0.01002 0.01006 0.83090 A41 0.72318 0.00046 0.00000 0.00785 0.00787 0.73105 A42 0.81253 0.00051 0.00000 0.00915 0.00922 0.82175 A43 0.82081 0.00049 0.00000 0.01003 0.01006 0.83087 A44 1.44076 0.00007 0.00000 0.00147 0.00145 1.44221 A45 2.24618 0.00062 0.00000 0.01617 0.01621 2.26239 A46 0.72314 0.00046 0.00000 0.00785 0.00787 0.73101 A47 2.16089 0.00056 0.00000 0.01061 0.01067 2.17156 A48 1.51546 0.00018 0.00000 0.00827 0.00824 1.52371 A49 1.41660 0.00033 0.00000 0.00985 0.00984 1.42644 A50 1.48791 0.00012 0.00000 0.00479 0.00478 1.49269 A51 2.08295 0.00080 0.00000 0.01960 0.01961 2.10255 A52 2.09274 -0.00027 0.00000 -0.00668 -0.00675 2.08599 A53 2.08747 -0.00011 0.00000 -0.00178 -0.00198 2.08549 A54 2.00587 -0.00014 0.00000 -0.00571 -0.00595 1.99992 A55 0.89552 0.00045 0.00000 0.01251 0.01260 0.90812 A56 0.99883 0.00043 0.00000 0.01211 0.01215 1.01098 A57 1.69757 -0.00014 0.00000 -0.00005 -0.00002 1.69755 A58 1.89852 0.00006 0.00000 0.00096 0.00095 1.89947 A59 1.00198 0.00045 0.00000 0.01194 0.01196 1.01394 A60 0.92871 0.00035 0.00000 0.00960 0.00958 0.93829 A61 1.88837 -0.00012 0.00000 0.00001 -0.00004 1.88834 A62 1.51589 -0.00005 0.00000 -0.00282 -0.00279 1.51310 A63 1.70671 0.00013 0.00000 -0.00611 -0.00609 1.70063 A64 1.89734 0.00005 0.00000 0.00139 0.00138 1.89872 A65 1.89538 0.00016 0.00000 -0.00666 -0.00669 1.88869 A66 1.51529 -0.00011 0.00000 -0.00200 -0.00200 1.51329 A67 2.12957 -0.00015 0.00000 -0.00473 -0.00487 2.12470 A68 2.05994 0.00002 0.00000 0.00063 0.00061 2.06055 A69 2.06248 0.00003 0.00000 -0.00062 -0.00064 2.06184 A70 0.80812 0.00032 0.00000 0.01231 0.01241 0.82053 A71 0.81780 0.00033 0.00000 0.01340 0.01349 0.83130 A72 1.43817 -0.00007 0.00000 0.00470 0.00466 1.44283 A73 2.23255 0.00045 0.00000 0.02026 0.02037 2.25293 A74 0.72205 0.00026 0.00000 0.01035 0.01037 0.73242 A75 2.15367 0.00022 0.00000 0.01736 0.01743 2.17110 A76 1.50596 0.00015 0.00000 0.00985 0.00984 1.51580 A77 1.39952 0.00020 0.00000 0.01320 0.01313 1.41265 A78 1.47927 0.00009 0.00000 0.00498 0.00497 1.48423 A79 2.06400 0.00048 0.00000 0.02643 0.02643 2.09043 A80 2.09818 -0.00014 0.00000 -0.00909 -0.00930 2.08888 A81 2.09408 -0.00002 0.00000 -0.00168 -0.00203 2.09205 A82 2.00921 -0.00010 0.00000 -0.00763 -0.00811 2.00110 D1 -3.11059 0.00006 0.00000 -0.00606 -0.00600 -3.11658 D2 -0.24019 -0.00032 0.00000 -0.02597 -0.02588 -0.26607 D3 -2.26724 -0.00049 0.00000 -0.02334 -0.02328 -2.29052 D4 -1.92519 -0.00029 0.00000 -0.01947 -0.01939 -1.94458 D5 0.47487 0.00074 0.00000 0.04310 0.04306 0.51793 D6 -2.93791 0.00036 0.00000 0.02319 0.02317 -2.91474 D7 1.31822 0.00020 0.00000 0.02582 0.02578 1.34400 D8 1.66027 0.00039 0.00000 0.02969 0.02966 1.68993 D9 -0.84512 0.00050 0.00000 0.01840 0.01840 -0.82671 D10 2.02528 0.00012 0.00000 -0.00151 -0.00149 2.02380 D11 -0.00177 -0.00004 0.00000 0.00111 0.00112 -0.00065 D12 0.34028 0.00015 0.00000 0.00498 0.00501 0.34529 D13 -1.24069 0.00033 0.00000 0.01438 0.01433 -1.22636 D14 1.62970 -0.00006 0.00000 -0.00553 -0.00556 1.62415 D15 -0.39735 -0.00022 0.00000 -0.00290 -0.00295 -0.40030 D16 -0.05530 -0.00002 0.00000 0.00097 0.00094 -0.05436 D17 0.41583 -0.00005 0.00000 -0.00498 -0.00502 0.41082 D18 0.87104 0.00003 0.00000 -0.00452 -0.00455 0.86649 D19 0.00356 0.00008 0.00000 -0.00227 -0.00226 0.00129 D20 2.14912 0.00007 0.00000 -0.00123 -0.00124 2.14788 D21 2.55696 -0.00013 0.00000 -0.00606 -0.00613 2.55083 D22 3.01216 -0.00006 0.00000 -0.00559 -0.00565 3.00651 D23 2.14468 0.00000 0.00000 -0.00335 -0.00337 2.14130 D24 -1.99295 -0.00002 0.00000 -0.00231 -0.00235 -1.99530 D25 3.09647 -0.00004 0.00000 0.00175 0.00173 3.09820 D26 -2.73151 0.00004 0.00000 0.00222 0.00220 -2.72931 D27 2.68419 0.00010 0.00000 0.00446 0.00448 2.68867 D28 -1.45343 0.00008 0.00000 0.00550 0.00551 -1.44793 D29 2.08095 -0.00007 0.00000 0.00003 0.00001 2.08096 D30 2.53616 0.00000 0.00000 0.00049 0.00048 2.53664 D31 1.66868 0.00006 0.00000 0.00274 0.00276 1.67144 D32 -2.46895 0.00004 0.00000 0.00377 0.00379 -2.46516 D33 3.12889 0.00029 0.00000 -0.00219 -0.00219 3.12670 D34 -0.49514 -0.00094 0.00000 -0.03659 -0.03656 -0.53170 D35 0.84743 -0.00042 0.00000 -0.02033 -0.02031 0.82712 D36 1.24428 -0.00019 0.00000 -0.01698 -0.01695 1.22733 D37 0.25813 0.00067 0.00000 0.01788 0.01787 0.27600 D38 2.91729 -0.00056 0.00000 -0.01653 -0.01650 2.90078 D39 -2.02333 -0.00004 0.00000 -0.00027 -0.00025 -2.02358 D40 -1.62648 0.00019 0.00000 0.00308 0.00311 -1.62337 D41 2.27967 0.00066 0.00000 0.01924 0.01923 2.29890 D42 -1.34436 -0.00057 0.00000 -0.01517 -0.01514 -1.35950 D43 -0.00179 -0.00004 0.00000 0.00109 0.00111 -0.00068 D44 0.39506 0.00019 0.00000 0.00445 0.00447 0.39953 D45 1.93898 0.00054 0.00000 0.01474 0.01472 1.95371 D46 -1.68505 -0.00069 0.00000 -0.01967 -0.01965 -1.70469 D47 -0.34248 -0.00016 0.00000 -0.00341 -0.00340 -0.34587 D48 0.05438 0.00007 0.00000 -0.00006 -0.00004 0.05434 D49 -2.67973 -0.00007 0.00000 -0.00614 -0.00617 -2.68589 D50 -1.66630 0.00009 0.00000 -0.00463 -0.00465 -1.67095 D51 0.00357 0.00008 0.00000 -0.00229 -0.00228 0.00129 D52 -2.13705 0.00015 0.00000 -0.00048 -0.00046 -2.13751 D53 1.45106 -0.00019 0.00000 -0.00297 -0.00299 1.44807 D54 2.46448 -0.00003 0.00000 -0.00146 -0.00147 2.46301 D55 -2.14883 -0.00004 0.00000 0.00088 0.00090 -2.14793 D56 1.99374 0.00003 0.00000 0.00269 0.00272 1.99645 D57 -3.09641 -0.00005 0.00000 -0.00013 -0.00012 -3.09653 D58 -2.08299 0.00011 0.00000 0.00138 0.00140 -2.08159 D59 -0.41312 0.00010 0.00000 0.00372 0.00378 -0.40934 D60 -2.55374 0.00017 0.00000 0.00553 0.00559 -2.54814 D61 2.73266 -0.00005 0.00000 -0.00122 -0.00119 2.73146 D62 -2.53711 0.00010 0.00000 0.00029 0.00033 -2.53678 D63 -0.86723 0.00010 0.00000 0.00263 0.00270 -0.86453 D64 -3.00785 0.00017 0.00000 0.00444 0.00452 -3.00333 D65 2.68407 0.00010 0.00000 0.00447 0.00449 2.68856 D66 1.66838 0.00006 0.00000 0.00277 0.00280 1.67118 D67 0.00362 0.00008 0.00000 -0.00227 -0.00226 0.00136 D68 2.14446 0.00000 0.00000 -0.00335 -0.00337 2.14109 D69 -1.45336 0.00008 0.00000 0.00549 0.00549 -1.44787 D70 -2.46905 0.00004 0.00000 0.00379 0.00380 -2.46525 D71 2.14937 0.00006 0.00000 -0.00125 -0.00126 2.14811 D72 -1.99297 -0.00002 0.00000 -0.00233 -0.00237 -1.99534 D73 3.09633 -0.00004 0.00000 0.00176 0.00173 3.09806 D74 2.08064 -0.00007 0.00000 0.00006 0.00004 2.08068 D75 0.41588 -0.00005 0.00000 -0.00498 -0.00502 0.41086 D76 2.55672 -0.00013 0.00000 -0.00606 -0.00613 2.55059 D77 -2.73167 0.00004 0.00000 0.00222 0.00221 -2.72946 D78 2.53583 0.00000 0.00000 0.00053 0.00052 2.53635 D79 0.87107 0.00003 0.00000 -0.00451 -0.00454 0.86653 D80 3.01191 -0.00006 0.00000 -0.00559 -0.00565 3.00625 D81 0.95347 -0.00025 0.00000 -0.01289 -0.01312 0.94035 D82 -0.95359 0.00025 0.00000 0.01290 0.01313 -0.94046 D83 -0.41310 0.00010 0.00000 0.00372 0.00378 -0.40932 D84 -0.86731 0.00010 0.00000 0.00264 0.00271 -0.86460 D85 0.00363 0.00008 0.00000 -0.00229 -0.00227 0.00136 D86 -2.14881 -0.00004 0.00000 0.00090 0.00092 -2.14789 D87 -2.55389 0.00017 0.00000 0.00556 0.00562 -2.54827 D88 -3.00811 0.00017 0.00000 0.00448 0.00455 -3.00356 D89 -2.13716 0.00015 0.00000 -0.00045 -0.00043 -2.13760 D90 1.99358 0.00003 0.00000 0.00274 0.00276 1.99634 D91 -3.09649 -0.00005 0.00000 -0.00012 -0.00010 -3.09659 D92 2.73248 -0.00005 0.00000 -0.00120 -0.00117 2.73131 D93 -2.67976 -0.00007 0.00000 -0.00613 -0.00616 -2.68592 D94 1.45098 -0.00019 0.00000 -0.00294 -0.00296 1.44801 D95 -2.08303 0.00011 0.00000 0.00139 0.00141 -2.08161 D96 -2.53724 0.00010 0.00000 0.00031 0.00035 -2.53690 D97 -1.66630 0.00009 0.00000 -0.00462 -0.00464 -1.67094 D98 2.46444 -0.00003 0.00000 -0.00143 -0.00145 2.46300 D99 2.01906 0.00010 0.00000 -0.00067 -0.00064 2.01843 D100 -2.01919 -0.00009 0.00000 0.00071 0.00067 -2.01852 D101 -0.00176 -0.00004 0.00000 0.00110 0.00111 -0.00065 D102 -0.34255 -0.00016 0.00000 -0.00340 -0.00339 -0.34593 D103 0.84776 -0.00042 0.00000 -0.02037 -0.02034 0.82742 D104 -2.02309 -0.00004 0.00000 -0.00027 -0.00026 -2.02335 D105 0.39517 0.00019 0.00000 0.00444 0.00446 0.39963 D106 0.05438 0.00007 0.00000 -0.00006 -0.00004 0.05434 D107 1.24469 -0.00019 0.00000 -0.01703 -0.01700 1.22770 D108 -1.62616 0.00019 0.00000 0.00307 0.00309 -1.62307 D109 2.27946 0.00067 0.00000 0.01926 0.01925 2.29871 D110 1.93867 0.00055 0.00000 0.01477 0.01475 1.95342 D111 3.12898 0.00029 0.00000 -0.00220 -0.00221 3.12677 D112 0.25813 0.00067 0.00000 0.01789 0.01788 0.27601 D113 -1.34432 -0.00057 0.00000 -0.01517 -0.01515 -1.35946 D114 -1.68511 -0.00069 0.00000 -0.01967 -0.01964 -1.70475 D115 -0.49480 -0.00095 0.00000 -0.03664 -0.03660 -0.53140 D116 2.91754 -0.00057 0.00000 -0.01654 -0.01651 2.90102 D117 -0.00180 -0.00004 0.00000 0.00111 0.00112 -0.00068 D118 -0.39737 -0.00022 0.00000 -0.00292 -0.00296 -0.40034 D119 -2.26674 -0.00049 0.00000 -0.02338 -0.02332 -2.29006 D120 1.31860 0.00019 0.00000 0.02579 0.02575 1.34435 D121 0.34030 0.00015 0.00000 0.00497 0.00500 0.34530 D122 -0.05527 -0.00003 0.00000 0.00095 0.00091 -0.05435 D123 -1.92464 -0.00030 0.00000 -0.01952 -0.01944 -1.94408 D124 1.66070 0.00039 0.00000 0.02965 0.02963 1.69033 D125 -0.84532 0.00050 0.00000 0.01841 0.01841 -0.82691 D126 -1.24089 0.00033 0.00000 0.01438 0.01433 -1.22656 D127 -3.11027 0.00006 0.00000 -0.00608 -0.00602 -3.11629 D128 0.47508 0.00074 0.00000 0.04309 0.04304 0.51812 D129 2.02515 0.00012 0.00000 -0.00153 -0.00150 2.02365 D130 1.62958 -0.00006 0.00000 -0.00556 -0.00558 1.62400 D131 -0.23979 -0.00033 0.00000 -0.02602 -0.02594 -0.26573 D132 -2.93763 0.00036 0.00000 0.02315 0.02313 -2.91451 Item Value Threshold Converged? Maximum Force 0.003015 0.000450 NO RMS Force 0.000490 0.000300 NO Maximum Displacement 0.057334 0.001800 NO RMS Displacement 0.008542 0.001200 NO Predicted change in Energy=-2.022573D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.047443 1.207117 0.249809 2 6 0 1.427135 0.001981 -0.305295 3 1 0 1.342570 2.126500 -0.221490 4 1 0 0.881299 1.279400 1.307519 5 6 0 1.045856 -1.208111 0.250208 6 1 0 1.790661 0.001965 -1.317319 7 1 0 1.350157 -2.125579 -0.219281 8 1 0 0.893613 -1.278109 1.310583 9 6 0 -1.044358 -1.209297 -0.250263 10 6 0 -1.427000 0.000324 0.305290 11 1 0 -1.347472 -2.127092 0.219350 12 1 0 -0.892015 -1.279188 -1.310627 13 6 0 -1.049078 1.206001 -0.249804 14 1 0 -1.790293 -0.000243 1.317405 15 1 0 -1.345066 2.124971 0.221786 16 1 0 -0.883456 1.278764 -1.307572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380093 0.000000 3 H 1.074471 2.127852 0.000000 4 H 1.073116 2.128592 1.807821 0.000000 5 C 2.415228 1.385020 3.380853 2.707895 0.000000 6 H 2.112026 1.075334 2.432134 3.057540 2.115694 7 H 3.379134 2.130690 4.252087 3.760961 1.074601 8 H 2.706520 2.129398 3.760342 2.557540 1.073533 9 C 3.234928 2.752908 4.101926 3.511190 2.149295 10 C 2.753597 2.918716 3.531096 2.822896 2.752883 11 H 4.105301 3.536474 5.052100 4.213754 2.563883 12 H 3.518262 2.833821 4.216432 4.067641 2.489297 13 C 2.155230 2.753975 2.562831 2.481330 3.235227 14 H 3.263468 3.603471 4.087305 2.962261 3.262145 15 H 2.562682 3.531289 2.723947 2.617347 4.102042 16 H 2.481721 2.823750 2.617904 3.154847 3.511904 6 7 8 9 10 6 H 0.000000 7 H 2.434374 0.000000 8 H 3.057639 1.807518 0.000000 9 C 3.262376 2.564028 2.489319 0.000000 10 C 3.603637 3.536558 2.833769 1.385004 0.000000 11 H 4.091713 2.733057 2.633253 1.074599 2.130636 12 H 2.972902 2.633391 3.171625 1.073529 2.129448 13 C 3.263956 4.105690 3.518473 2.415302 1.380076 14 H 4.445785 4.091562 2.972598 2.115612 1.075341 15 H 4.087637 5.052321 4.216410 3.380916 2.127865 16 H 2.963310 4.214612 4.068207 2.708180 2.128655 11 12 13 14 15 11 H 0.000000 12 H 1.807543 0.000000 13 C 3.379150 2.706691 0.000000 14 H 2.434194 3.057639 2.112005 0.000000 15 H 4.252064 3.760564 1.074482 2.432107 0.000000 16 H 3.761204 2.557968 1.073126 3.057567 1.807785 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 1.046453 -1.207384 -0.253742 2 6 0 1.428273 -0.002263 0.299931 3 1 0 1.343314 -2.126779 0.216444 4 1 0 0.876333 -1.279661 -1.310821 5 6 0 1.044954 1.207843 -0.254135 6 1 0 1.795598 -0.002261 1.310582 7 1 0 1.351051 2.125300 0.214207 8 1 0 0.888730 1.277847 -1.313931 9 6 0 -1.043365 1.209107 0.254187 10 6 0 -1.428137 -0.000500 -0.299926 11 1 0 -1.348207 2.126914 -0.214284 12 1 0 -0.887036 1.278992 1.313970 13 6 0 -1.048177 -1.206191 0.253744 14 1 0 -1.795230 0.000082 -1.310668 15 1 0 -1.345969 -2.125149 -0.216730 16 1 0 -0.878584 -1.278960 1.310882 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5673773 3.7645293 2.3700955 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8385054246 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.616971241 A.U. after 11 cycles Convg = 0.3325D-08 -V/T = 2.0020 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 -0.006855022 0.000858728 -0.001787315 2 6 0.000698422 -0.000676188 0.000483027 3 1 -0.000315335 0.000313749 -0.000115629 4 1 -0.000184238 -0.000354950 -0.000019327 5 6 -0.009475132 0.000025560 -0.002749524 6 1 0.000121450 -0.000007252 -0.000439105 7 1 -0.000469091 -0.000282484 -0.000152154 8 1 -0.000656296 0.000130889 -0.000204781 9 6 0.009491544 0.000025836 0.002754237 10 6 -0.000739448 -0.000689247 -0.000477814 11 1 0.000464836 -0.000284724 0.000145083 12 1 0.000646594 0.000135679 0.000201441 13 6 0.006880866 0.000873784 0.001782514 14 1 -0.000119010 -0.000001149 0.000437557 15 1 0.000305034 0.000301816 0.000115791 16 1 0.000204829 -0.000370046 0.000025999 ------------------------------------------------------------------- Cartesian Forces: Max 0.009491544 RMS 0.002510077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002132856 RMS 0.000381447 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 --- -0.02306 0.00540 0.01778 0.01864 0.02067 Eigenvalues --- 0.02494 0.03327 0.03787 0.03823 0.03945 Eigenvalues --- 0.04160 0.04201 0.04438 0.04928 0.04937 Eigenvalues --- 0.04972 0.05130 0.05659 0.05894 0.06189 Eigenvalues --- 0.06611 0.06635 0.06729 0.09509 0.10010 Eigenvalues --- 0.10229 0.10443 0.12427 0.25218 0.25263 Eigenvalues --- 0.25552 0.26587 0.27511 0.28068 0.28565 Eigenvalues --- 0.28677 0.31740 0.32832 0.33005 0.33578 Eigenvalues --- 0.36483 0.36487 Eigenvectors required to have negative eigenvalues: R19 R5 R23 R21 R6 1 -0.31544 0.30884 -0.23846 -0.23843 0.23559 R14 R7 R16 R22 R24 1 0.23558 0.16303 0.16295 -0.16138 -0.16135 RFO step: Lambda0=3.614344807D-05 Lambda=-3.23228334D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.540 Iteration 1 RMS(Cart)= 0.00857580 RMS(Int)= 0.00010367 Iteration 2 RMS(Cart)= 0.00007320 RMS(Int)= 0.00006940 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006940 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60800 0.00093 0.00000 0.00674 0.00662 2.61462 R2 2.03046 0.00058 0.00000 0.00149 0.00140 2.03186 R3 2.02790 0.00024 0.00000 0.00140 0.00137 2.02927 R4 5.20354 -0.00055 0.00000 -0.06730 -0.06728 5.13626 R5 4.07279 -0.00151 0.00000 -0.10707 -0.10712 3.96568 R6 4.84277 -0.00092 0.00000 -0.07937 -0.07933 4.76344 R7 4.68977 -0.00080 0.00000 -0.06643 -0.06641 4.62336 R8 2.61731 0.00064 0.00000 0.00235 0.00224 2.61955 R9 2.03209 0.00045 0.00000 0.00066 0.00066 2.03275 R10 5.20224 -0.00098 0.00000 -0.06275 -0.06272 5.13952 R11 5.35515 -0.00057 0.00000 -0.04028 -0.04024 5.31491 R12 5.20426 -0.00056 0.00000 -0.06748 -0.06745 5.13680 R13 5.33611 -0.00035 0.00000 -0.03656 -0.03651 5.29960 R14 4.84305 -0.00092 0.00000 -0.07938 -0.07935 4.76370 R15 5.33450 -0.00033 0.00000 -0.03623 -0.03618 5.29832 R16 4.68903 -0.00080 0.00000 -0.06630 -0.06628 4.62275 R17 2.03070 0.00069 0.00000 0.00115 0.00109 2.03179 R18 2.02868 0.00041 0.00000 0.00126 0.00120 2.02989 R19 4.06158 -0.00213 0.00000 -0.09346 -0.09348 3.96810 R20 5.20219 -0.00098 0.00000 -0.06278 -0.06275 5.13945 R21 4.84504 -0.00136 0.00000 -0.06957 -0.06955 4.77549 R22 4.70409 -0.00127 0.00000 -0.06282 -0.06279 4.64130 R23 4.84531 -0.00136 0.00000 -0.06962 -0.06960 4.77571 R24 4.70413 -0.00127 0.00000 -0.06286 -0.06284 4.64130 R25 5.35505 -0.00057 0.00000 -0.04033 -0.04028 5.31477 R26 2.61728 0.00064 0.00000 0.00236 0.00224 2.61952 R27 2.03070 0.00069 0.00000 0.00115 0.00109 2.03178 R28 2.02868 0.00041 0.00000 0.00126 0.00120 2.02988 R29 2.60797 0.00093 0.00000 0.00674 0.00662 2.61459 R30 2.03210 0.00045 0.00000 0.00066 0.00066 2.03276 R31 2.03048 0.00058 0.00000 0.00148 0.00140 2.03187 R32 2.02791 0.00024 0.00000 0.00139 0.00136 2.02928 A1 2.08885 0.00001 0.00000 -0.00619 -0.00638 2.08247 A2 2.09193 -0.00028 0.00000 -0.00564 -0.00588 2.08604 A3 1.44308 -0.00010 0.00000 0.00443 0.00440 1.44748 A4 2.17148 0.00029 0.00000 0.01756 0.01765 2.18914 A5 2.00119 0.00008 0.00000 -0.00594 -0.00630 1.99489 A6 2.25321 0.00033 0.00000 0.01793 0.01802 2.27123 A7 1.51594 -0.00006 0.00000 0.00660 0.00657 1.52251 A8 1.48443 0.00007 0.00000 0.00503 0.00500 1.48944 A9 1.41224 0.00019 0.00000 0.01114 0.01110 1.42334 A10 2.08993 0.00040 0.00000 0.02300 0.02307 2.11300 A11 0.82063 0.00041 0.00000 0.01256 0.01266 0.83329 A12 0.83136 0.00028 0.00000 0.01215 0.01223 0.84359 A13 0.73238 0.00031 0.00000 0.01094 0.01100 0.74338 A14 2.12454 -0.00009 0.00000 -0.00459 -0.00478 2.11976 A15 2.06186 -0.00002 0.00000 -0.00095 -0.00097 2.06088 A16 1.70034 0.00005 0.00000 -0.00537 -0.00534 1.69500 A17 1.88844 0.00006 0.00000 -0.00616 -0.00619 1.88225 A18 2.06067 0.00001 0.00000 -0.00017 -0.00019 2.06048 A19 1.69751 -0.00005 0.00000 -0.00244 -0.00242 1.69509 A20 1.88825 -0.00011 0.00000 -0.00347 -0.00352 1.88473 A21 1.89896 0.00006 0.00000 0.00170 0.00170 1.90066 A22 1.51354 -0.00006 0.00000 -0.00197 -0.00197 1.51158 A23 1.89962 0.00005 0.00000 0.00153 0.00152 1.90114 A24 1.51335 -0.00003 0.00000 -0.00216 -0.00213 1.51121 A25 0.90807 0.00041 0.00000 0.01266 0.01273 0.92080 A26 1.01387 0.00035 0.00000 0.01146 0.01149 1.02536 A27 1.01097 0.00039 0.00000 0.01218 0.01222 1.02319 A28 0.93830 0.00027 0.00000 0.00888 0.00887 0.94717 A29 2.08605 -0.00013 0.00000 -0.00494 -0.00505 2.08100 A30 2.08538 -0.00011 0.00000 -0.00405 -0.00421 2.08117 A31 1.44222 0.00010 0.00000 0.00339 0.00337 1.44560 A32 2.17161 0.00050 0.00000 0.01444 0.01453 2.18614 A33 1.99987 -0.00005 0.00000 -0.00548 -0.00568 1.99420 A34 2.26256 0.00034 0.00000 0.01537 0.01543 2.27798 A35 1.52384 -0.00003 0.00000 0.00528 0.00524 1.52908 A36 1.49284 -0.00001 0.00000 0.00423 0.00420 1.49704 A37 1.42643 0.00010 0.00000 0.00738 0.00734 1.43378 A38 2.10258 0.00047 0.00000 0.01783 0.01789 2.12047 A39 0.82175 0.00041 0.00000 0.01082 0.01091 0.83266 A40 0.83090 0.00037 0.00000 0.01087 0.01094 0.84184 A41 0.73105 0.00041 0.00000 0.00978 0.00984 0.74089 A42 0.82175 0.00041 0.00000 0.01081 0.01090 0.83265 A43 0.83087 0.00037 0.00000 0.01088 0.01095 0.84182 A44 1.44221 0.00010 0.00000 0.00338 0.00336 1.44557 A45 2.26239 0.00034 0.00000 0.01540 0.01545 2.27784 A46 0.73101 0.00041 0.00000 0.00978 0.00985 0.74086 A47 2.17156 0.00050 0.00000 0.01444 0.01452 2.18608 A48 1.52371 -0.00003 0.00000 0.00531 0.00527 1.52897 A49 1.42644 0.00010 0.00000 0.00740 0.00737 1.43381 A50 1.49269 -0.00001 0.00000 0.00425 0.00422 1.49691 A51 2.10255 0.00047 0.00000 0.01786 0.01792 2.12048 A52 2.08599 -0.00013 0.00000 -0.00491 -0.00503 2.08096 A53 2.08549 -0.00011 0.00000 -0.00409 -0.00425 2.08124 A54 1.99992 -0.00005 0.00000 -0.00548 -0.00568 1.99424 A55 0.90812 0.00041 0.00000 0.01265 0.01272 0.92084 A56 1.01098 0.00039 0.00000 0.01219 0.01224 1.02322 A57 1.69755 -0.00005 0.00000 -0.00244 -0.00242 1.69513 A58 1.89947 0.00005 0.00000 0.00152 0.00151 1.90098 A59 1.01394 0.00035 0.00000 0.01147 0.01149 1.02542 A60 0.93829 0.00027 0.00000 0.00890 0.00889 0.94719 A61 1.88834 -0.00011 0.00000 -0.00346 -0.00351 1.88482 A62 1.51310 -0.00003 0.00000 -0.00215 -0.00212 1.51097 A63 1.70063 0.00005 0.00000 -0.00544 -0.00541 1.69521 A64 1.89872 0.00007 0.00000 0.00172 0.00172 1.90044 A65 1.88869 0.00005 0.00000 -0.00621 -0.00624 1.88246 A66 1.51329 -0.00006 0.00000 -0.00195 -0.00195 1.51134 A67 2.12470 -0.00010 0.00000 -0.00463 -0.00482 2.11988 A68 2.06055 0.00002 0.00000 -0.00014 -0.00016 2.06039 A69 2.06184 -0.00002 0.00000 -0.00096 -0.00098 2.06086 A70 0.82053 0.00041 0.00000 0.01258 0.01268 0.83321 A71 0.83130 0.00028 0.00000 0.01217 0.01225 0.84355 A72 1.44283 -0.00010 0.00000 0.00449 0.00446 1.44729 A73 2.25293 0.00033 0.00000 0.01796 0.01805 2.27098 A74 0.73242 0.00031 0.00000 0.01092 0.01098 0.74340 A75 2.17110 0.00029 0.00000 0.01765 0.01774 2.18884 A76 1.51580 -0.00006 0.00000 0.00661 0.00658 1.52238 A77 1.41265 0.00019 0.00000 0.01109 0.01105 1.42370 A78 1.48423 0.00007 0.00000 0.00503 0.00500 1.48924 A79 2.09043 0.00040 0.00000 0.02293 0.02299 2.11342 A80 2.08888 0.00001 0.00000 -0.00622 -0.00641 2.08247 A81 2.09205 -0.00028 0.00000 -0.00568 -0.00592 2.08612 A82 2.00110 0.00008 0.00000 -0.00589 -0.00625 1.99485 D1 -3.11658 0.00015 0.00000 -0.00102 -0.00100 -3.11758 D2 -0.26607 -0.00024 0.00000 -0.02349 -0.02344 -0.28952 D3 -2.29052 -0.00034 0.00000 -0.02162 -0.02159 -2.31211 D4 -1.94458 -0.00018 0.00000 -0.01722 -0.01718 -1.96176 D5 0.51793 0.00056 0.00000 0.04103 0.04094 0.55887 D6 -2.91474 0.00018 0.00000 0.01856 0.01850 -2.89624 D7 1.34400 0.00008 0.00000 0.02043 0.02035 1.36435 D8 1.68993 0.00023 0.00000 0.02482 0.02476 1.71469 D9 -0.82671 0.00048 0.00000 0.02127 0.02126 -0.80545 D10 2.02380 0.00010 0.00000 -0.00120 -0.00118 2.02261 D11 -0.00065 0.00000 0.00000 0.00067 0.00067 0.00002 D12 0.34529 0.00015 0.00000 0.00506 0.00508 0.35037 D13 -1.22636 0.00031 0.00000 0.01756 0.01753 -1.20883 D14 1.62415 -0.00007 0.00000 -0.00491 -0.00491 1.61924 D15 -0.40030 -0.00018 0.00000 -0.00304 -0.00306 -0.40336 D16 -0.05436 -0.00002 0.00000 0.00135 0.00135 -0.05301 D17 0.41082 -0.00012 0.00000 -0.00595 -0.00599 0.40483 D18 0.86649 -0.00008 0.00000 -0.00506 -0.00509 0.86141 D19 0.00129 0.00001 0.00000 -0.00135 -0.00133 -0.00004 D20 2.14788 0.00002 0.00000 -0.00213 -0.00213 2.14574 D21 2.55083 -0.00007 0.00000 -0.00374 -0.00379 2.54704 D22 3.00651 -0.00003 0.00000 -0.00285 -0.00289 3.00362 D23 2.14130 0.00005 0.00000 0.00086 0.00086 2.14217 D24 -1.99530 0.00007 0.00000 0.00008 0.00006 -1.99523 D25 3.09820 -0.00004 0.00000 0.00135 0.00136 3.09955 D26 -2.72931 0.00000 0.00000 0.00224 0.00226 -2.72705 D27 2.68867 0.00009 0.00000 0.00596 0.00601 2.69469 D28 -1.44793 0.00010 0.00000 0.00518 0.00521 -1.44272 D29 2.08096 -0.00015 0.00000 -0.00186 -0.00188 2.07908 D30 2.53664 -0.00010 0.00000 -0.00097 -0.00098 2.53566 D31 1.67144 -0.00002 0.00000 0.00274 0.00278 1.67422 D32 -2.46516 -0.00001 0.00000 0.00196 0.00198 -2.46318 D33 3.12670 0.00000 0.00000 -0.00316 -0.00314 3.12355 D34 -0.53170 -0.00065 0.00000 -0.03570 -0.03564 -0.56734 D35 0.82712 -0.00042 0.00000 -0.02209 -0.02206 0.80505 D36 1.22733 -0.00025 0.00000 -0.01842 -0.01838 1.20895 D37 0.27600 0.00039 0.00000 0.01943 0.01942 0.29541 D38 2.90078 -0.00026 0.00000 -0.01312 -0.01308 2.88771 D39 -2.02358 -0.00003 0.00000 0.00050 0.00050 -2.02308 D40 -1.62337 0.00014 0.00000 0.00417 0.00418 -1.61919 D41 2.29890 0.00042 0.00000 0.01959 0.01959 2.31848 D42 -1.35950 -0.00023 0.00000 -0.01295 -0.01291 -1.37241 D43 -0.00068 0.00000 0.00000 0.00066 0.00067 -0.00001 D44 0.39953 0.00017 0.00000 0.00433 0.00435 0.40388 D45 1.95371 0.00030 0.00000 0.01480 0.01478 1.96849 D46 -1.70469 -0.00035 0.00000 -0.01775 -0.01771 -1.72241 D47 -0.34587 -0.00012 0.00000 -0.00414 -0.00414 -0.35001 D48 0.05434 0.00005 0.00000 -0.00046 -0.00045 0.05388 D49 -2.68589 -0.00015 0.00000 -0.00687 -0.00692 -2.69281 D50 -1.67095 0.00004 0.00000 -0.00377 -0.00378 -1.67473 D51 0.00129 0.00001 0.00000 -0.00135 -0.00133 -0.00004 D52 -2.13751 -0.00003 0.00000 -0.00353 -0.00354 -2.14105 D53 1.44807 -0.00018 0.00000 -0.00381 -0.00385 1.44422 D54 2.46301 0.00001 0.00000 -0.00070 -0.00071 2.46230 D55 -2.14793 -0.00002 0.00000 0.00172 0.00174 -2.14619 D56 1.99645 -0.00006 0.00000 -0.00047 -0.00047 1.99599 D57 -3.09653 -0.00007 0.00000 -0.00040 -0.00040 -3.09693 D58 -2.08159 0.00012 0.00000 0.00271 0.00274 -2.07885 D59 -0.40934 0.00008 0.00000 0.00513 0.00519 -0.40415 D60 -2.54814 0.00004 0.00000 0.00295 0.00298 -2.54516 D61 2.73146 -0.00007 0.00000 -0.00169 -0.00169 2.72977 D62 -2.53678 0.00012 0.00000 0.00141 0.00145 -2.53533 D63 -0.86453 0.00008 0.00000 0.00383 0.00389 -0.86064 D64 -3.00333 0.00004 0.00000 0.00165 0.00169 -3.00165 D65 2.68856 0.00009 0.00000 0.00598 0.00603 2.69460 D66 1.67118 -0.00002 0.00000 0.00281 0.00285 1.67403 D67 0.00136 0.00001 0.00000 -0.00134 -0.00133 0.00003 D68 2.14109 0.00005 0.00000 0.00088 0.00088 2.14197 D69 -1.44787 0.00010 0.00000 0.00516 0.00520 -1.44267 D70 -2.46525 -0.00001 0.00000 0.00199 0.00201 -2.46324 D71 2.14811 0.00002 0.00000 -0.00216 -0.00217 2.14595 D72 -1.99534 0.00006 0.00000 0.00006 0.00005 -1.99530 D73 3.09806 -0.00004 0.00000 0.00137 0.00137 3.09944 D74 2.08068 -0.00014 0.00000 -0.00179 -0.00181 2.07887 D75 0.41086 -0.00012 0.00000 -0.00595 -0.00599 0.40487 D76 2.55059 -0.00007 0.00000 -0.00373 -0.00378 2.54681 D77 -2.72946 0.00001 0.00000 0.00227 0.00228 -2.72718 D78 2.53635 -0.00010 0.00000 -0.00090 -0.00091 2.53544 D79 0.86653 -0.00008 0.00000 -0.00505 -0.00508 0.86144 D80 3.00625 -0.00003 0.00000 -0.00283 -0.00287 3.00339 D81 0.94035 -0.00036 0.00000 -0.01361 -0.01379 0.92656 D82 -0.94046 0.00036 0.00000 0.01362 0.01381 -0.92666 D83 -0.40932 0.00008 0.00000 0.00513 0.00520 -0.40412 D84 -0.86460 0.00008 0.00000 0.00386 0.00392 -0.86068 D85 0.00136 0.00001 0.00000 -0.00134 -0.00133 0.00003 D86 -2.14789 -0.00002 0.00000 0.00175 0.00177 -2.14612 D87 -2.54827 0.00005 0.00000 0.00298 0.00302 -2.54525 D88 -3.00356 0.00005 0.00000 0.00171 0.00175 -3.00181 D89 -2.13760 -0.00003 0.00000 -0.00349 -0.00350 -2.14110 D90 1.99634 -0.00006 0.00000 -0.00040 -0.00040 1.99594 D91 -3.09659 -0.00007 0.00000 -0.00037 -0.00037 -3.09697 D92 2.73131 -0.00007 0.00000 -0.00165 -0.00165 2.72966 D93 -2.68592 -0.00015 0.00000 -0.00685 -0.00690 -2.69282 D94 1.44801 -0.00017 0.00000 -0.00376 -0.00380 1.44422 D95 -2.08161 0.00012 0.00000 0.00272 0.00275 -2.07886 D96 -2.53690 0.00012 0.00000 0.00144 0.00148 -2.53542 D97 -1.67094 0.00004 0.00000 -0.00376 -0.00377 -1.67471 D98 2.46300 0.00002 0.00000 -0.00066 -0.00067 2.46233 D99 2.01843 0.00013 0.00000 0.00151 0.00154 2.01997 D100 -2.01852 -0.00013 0.00000 -0.00147 -0.00150 -2.02002 D101 -0.00065 0.00000 0.00000 0.00067 0.00067 0.00002 D102 -0.34593 -0.00012 0.00000 -0.00411 -0.00411 -0.35005 D103 0.82742 -0.00042 0.00000 -0.02214 -0.02212 0.80530 D104 -2.02335 -0.00003 0.00000 0.00049 0.00049 -2.02285 D105 0.39963 0.00017 0.00000 0.00432 0.00433 0.40396 D106 0.05434 0.00005 0.00000 -0.00046 -0.00045 0.05389 D107 1.22770 -0.00025 0.00000 -0.01849 -0.01845 1.20924 D108 -1.62307 0.00014 0.00000 0.00415 0.00416 -1.61891 D109 2.29871 0.00042 0.00000 0.01963 0.01962 2.31833 D110 1.95342 0.00030 0.00000 0.01485 0.01484 1.96826 D111 3.12677 0.00000 0.00000 -0.00318 -0.00317 3.12360 D112 0.27601 0.00039 0.00000 0.01945 0.01944 0.29545 D113 -1.35946 -0.00023 0.00000 -0.01296 -0.01292 -1.37239 D114 -1.70475 -0.00035 0.00000 -0.01774 -0.01771 -1.72246 D115 -0.53140 -0.00065 0.00000 -0.03577 -0.03571 -0.56711 D116 2.90102 -0.00026 0.00000 -0.01314 -0.01310 2.88792 D117 -0.00068 0.00000 0.00000 0.00067 0.00067 -0.00001 D118 -0.40034 -0.00018 0.00000 -0.00306 -0.00308 -0.40342 D119 -2.29006 -0.00034 0.00000 -0.02169 -0.02166 -2.31172 D120 1.34435 0.00007 0.00000 0.02037 0.02030 1.36465 D121 0.34530 0.00015 0.00000 0.00505 0.00506 0.35036 D122 -0.05435 -0.00002 0.00000 0.00132 0.00132 -0.05304 D123 -1.94408 -0.00019 0.00000 -0.01731 -0.01727 -1.96135 D124 1.69033 0.00023 0.00000 0.02475 0.02469 1.71502 D125 -0.82691 0.00049 0.00000 0.02129 0.02128 -0.80563 D126 -1.22656 0.00031 0.00000 0.01757 0.01753 -1.20903 D127 -3.11629 0.00015 0.00000 -0.00106 -0.00105 -3.11734 D128 0.51812 0.00056 0.00000 0.04100 0.04091 0.55903 D129 2.02365 0.00010 0.00000 -0.00123 -0.00120 2.02244 D130 1.62400 -0.00007 0.00000 -0.00495 -0.00495 1.61904 D131 -0.26573 -0.00024 0.00000 -0.02358 -0.02354 -0.28927 D132 -2.91451 0.00018 0.00000 0.01848 0.01842 -2.89608 Item Value Threshold Converged? Maximum Force 0.002133 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.052850 0.001800 NO RMS Displacement 0.008572 0.001200 NO Predicted change in Energy=-1.435915D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.019515 1.207758 0.244823 2 6 0 1.414581 0.001320 -0.305417 3 1 0 1.326145 2.125645 -0.223737 4 1 0 0.869611 1.281711 1.305576 5 6 0 1.021481 -1.208332 0.245746 6 1 0 1.778916 0.001556 -1.317524 7 1 0 1.335539 -2.124679 -0.220817 8 1 0 0.880605 -1.279757 1.308239 9 6 0 -1.020001 -1.209513 -0.245799 10 6 0 -1.414472 -0.000351 0.305425 11 1 0 -1.332876 -2.126217 0.220849 12 1 0 -0.879049 -1.280798 -1.308288 13 6 0 -1.021111 1.206632 -0.244809 14 1 0 -1.778580 -0.000642 1.317619 15 1 0 -1.328643 2.124088 0.224018 16 1 0 -0.871663 1.280981 -1.305603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383595 0.000000 3 H 1.075215 2.127733 0.000000 4 H 1.073842 2.128777 1.805393 0.000000 5 C 2.416091 1.386206 3.380627 2.710464 0.000000 6 H 2.114839 1.075686 2.431692 3.057169 2.116920 7 H 3.379619 2.129149 4.250335 3.761709 1.075177 8 H 2.708853 2.128421 3.760614 2.561493 1.074169 9 C 3.200552 2.719717 4.077765 3.490500 2.099826 10 C 2.717994 2.894248 3.508683 2.803751 2.719678 11 H 4.080406 3.514526 5.034519 4.200185 2.527079 12 H 3.494226 2.812528 4.200356 4.056667 2.456072 13 C 2.098546 2.718279 2.520841 2.446254 3.200762 14 H 3.231169 3.581972 4.066471 2.942360 3.232301 15 H 2.520702 3.508806 2.692283 2.590692 4.077816 16 H 2.446577 2.804428 2.591188 3.138517 3.491040 6 7 8 9 10 6 H 0.000000 7 H 2.433151 0.000000 8 H 3.056691 1.805234 0.000000 9 C 3.232525 2.527196 2.456068 0.000000 10 C 3.582135 3.514578 2.812453 1.386192 0.000000 11 H 4.071518 2.704720 2.607375 1.075174 2.129113 12 H 2.951152 2.607513 3.153188 1.074165 2.128449 13 C 3.231575 4.080686 3.494368 2.416145 1.383581 14 H 4.427161 4.071370 2.950845 2.116857 1.075690 15 H 4.066745 5.034656 4.200294 3.380663 2.127730 16 H 2.943236 4.200835 4.057091 2.710673 2.128817 11 12 13 14 15 11 H 0.000000 12 H 1.805257 0.000000 13 C 3.379633 2.708962 0.000000 14 H 2.433028 3.056688 2.114816 0.000000 15 H 4.250309 3.760764 1.075221 2.431642 0.000000 16 H 3.761884 2.561791 1.073846 3.057179 1.805381 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 1.017272 -1.208041 -0.253983 2 6 0 1.417273 -0.001601 0.292677 3 1 0 1.328108 -2.125926 0.211800 4 1 0 0.857828 -1.281996 -1.313343 5 6 0 1.019228 1.208049 -0.254929 6 1 0 1.790702 -0.001834 1.301464 7 1 0 1.337471 2.124397 0.208787 8 1 0 0.868794 1.279472 -1.316111 9 6 0 -1.017748 1.209229 0.254969 10 6 0 -1.417163 0.000065 -0.292680 11 1 0 -1.334811 2.125932 -0.208847 12 1 0 -0.867240 1.280517 1.316146 13 6 0 -1.018864 -1.206915 0.253995 14 1 0 -1.790365 0.000354 -1.301555 15 1 0 -1.330602 -2.124373 -0.212043 16 1 0 -0.859876 -1.281262 1.313401 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5702049 3.8777358 2.4124275 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0166923864 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.618385180 A.U. after 11 cycles Convg = 0.4085D-08 -V/T = 2.0019 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 -0.004621170 0.000565566 -0.001119826 2 6 0.001458875 -0.000784948 0.000041695 3 1 -0.000502348 0.000179466 -0.000091280 4 1 -0.000209066 -0.000315375 -0.000214632 5 6 -0.005360132 0.000512016 -0.001689382 6 1 0.000108249 -0.000007189 -0.000186229 7 1 -0.000748434 -0.000246320 -0.000227124 8 1 -0.000826244 0.000103620 -0.000433133 9 6 0.005373525 0.000511128 0.001692156 10 6 -0.001490041 -0.000794620 -0.000036767 11 1 0.000744570 -0.000247710 0.000221853 12 1 0.000819668 0.000106273 0.000430167 13 6 0.004639358 0.000573187 0.001120742 14 1 -0.000108032 -0.000003572 0.000185006 15 1 0.000493870 0.000172826 0.000088312 16 1 0.000227354 -0.000324351 0.000218443 ------------------------------------------------------------------- Cartesian Forces: Max 0.005373525 RMS 0.001578702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001215534 RMS 0.000246948 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 --- -0.02302 0.00591 0.01763 0.01872 0.02059 Eigenvalues --- 0.02451 0.03292 0.03755 0.03783 0.03974 Eigenvalues --- 0.04175 0.04184 0.04440 0.04929 0.04935 Eigenvalues --- 0.04958 0.05161 0.05702 0.05922 0.06165 Eigenvalues --- 0.06682 0.06706 0.06757 0.09549 0.10099 Eigenvalues --- 0.10245 0.10503 0.12560 0.25022 0.25083 Eigenvalues --- 0.25316 0.26438 0.27266 0.27827 0.28309 Eigenvalues --- 0.28484 0.31604 0.32664 0.32881 0.33417 Eigenvalues --- 0.36483 0.36487 Eigenvectors required to have negative eigenvalues: R5 R19 R6 R14 R23 1 0.31312 -0.31238 0.23821 0.23821 -0.23508 R21 R7 R16 R22 R24 1 -0.23506 0.16563 0.16554 -0.15831 -0.15828 RFO step: Lambda0=3.078376049D-06 Lambda=-1.53591027D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.728 Iteration 1 RMS(Cart)= 0.00870537 RMS(Int)= 0.00010045 Iteration 2 RMS(Cart)= 0.00007038 RMS(Int)= 0.00006700 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61462 0.00064 0.00000 0.00615 0.00606 2.62067 R2 2.03186 0.00034 0.00000 0.00086 0.00077 2.03263 R3 2.02927 0.00005 0.00000 0.00092 0.00087 2.03014 R4 5.13626 -0.00016 0.00000 -0.06023 -0.06021 5.07605 R5 3.96568 -0.00097 0.00000 -0.09992 -0.09998 3.86569 R6 4.76344 -0.00071 0.00000 -0.07609 -0.07607 4.68737 R7 4.62336 -0.00064 0.00000 -0.06595 -0.06593 4.55743 R8 2.61955 0.00022 0.00000 0.00328 0.00320 2.62275 R9 2.03275 0.00021 0.00000 0.00042 0.00042 2.03317 R10 5.13952 -0.00047 0.00000 -0.06045 -0.06043 5.07909 R11 5.31491 -0.00043 0.00000 -0.04398 -0.04392 5.27099 R12 5.13680 -0.00017 0.00000 -0.06045 -0.06044 5.07636 R13 5.29960 -0.00020 0.00000 -0.03676 -0.03669 5.26291 R14 4.76370 -0.00071 0.00000 -0.07612 -0.07610 4.68760 R15 5.29832 -0.00019 0.00000 -0.03631 -0.03624 5.26208 R16 4.62275 -0.00064 0.00000 -0.06578 -0.06576 4.55699 R17 2.03179 0.00041 0.00000 0.00078 0.00068 2.03247 R18 2.02989 0.00019 0.00000 0.00068 0.00060 2.03048 R19 3.96810 -0.00122 0.00000 -0.09737 -0.09740 3.87069 R20 5.13945 -0.00047 0.00000 -0.06047 -0.06046 5.07899 R21 4.77549 -0.00091 0.00000 -0.07592 -0.07588 4.69960 R22 4.64130 -0.00096 0.00000 -0.07156 -0.07153 4.56978 R23 4.77571 -0.00091 0.00000 -0.07598 -0.07595 4.69976 R24 4.64130 -0.00096 0.00000 -0.07162 -0.07159 4.56971 R25 5.31477 -0.00044 0.00000 -0.04403 -0.04397 5.27079 R26 2.61952 0.00022 0.00000 0.00329 0.00321 2.62273 R27 2.03178 0.00041 0.00000 0.00079 0.00068 2.03247 R28 2.02988 0.00019 0.00000 0.00069 0.00060 2.03048 R29 2.61459 0.00065 0.00000 0.00616 0.00607 2.62066 R30 2.03276 0.00021 0.00000 0.00041 0.00041 2.03317 R31 2.03187 0.00033 0.00000 0.00086 0.00077 2.03264 R32 2.02928 0.00005 0.00000 0.00091 0.00086 2.03014 A1 2.08247 -0.00002 0.00000 -0.00517 -0.00535 2.07712 A2 2.08604 -0.00018 0.00000 -0.00657 -0.00676 2.07929 A3 1.44748 0.00004 0.00000 0.00547 0.00546 1.45294 A4 2.18914 0.00027 0.00000 0.01798 0.01809 2.20723 A5 1.99489 0.00008 0.00000 -0.00527 -0.00553 1.98935 A6 2.27123 0.00014 0.00000 0.01535 0.01541 2.28664 A7 1.52251 -0.00011 0.00000 0.00406 0.00403 1.52654 A8 1.48944 0.00001 0.00000 0.00419 0.00415 1.49359 A9 1.42334 0.00009 0.00000 0.00901 0.00896 1.43230 A10 2.11300 0.00021 0.00000 0.02001 0.02009 2.13308 A11 0.83329 0.00025 0.00000 0.01199 0.01208 0.84537 A12 0.84359 0.00016 0.00000 0.01120 0.01128 0.85486 A13 0.74338 0.00021 0.00000 0.01091 0.01098 0.75436 A14 2.11976 -0.00020 0.00000 -0.00638 -0.00661 2.11316 A15 2.06088 0.00003 0.00000 -0.00037 -0.00039 2.06049 A16 1.69500 -0.00012 0.00000 -0.00602 -0.00601 1.68899 A17 1.88225 -0.00009 0.00000 -0.00657 -0.00659 1.87565 A18 2.06048 0.00007 0.00000 -0.00005 -0.00008 2.06040 A19 1.69509 -0.00014 0.00000 -0.00542 -0.00541 1.68968 A20 1.88473 -0.00018 0.00000 -0.00676 -0.00681 1.87793 A21 1.90066 0.00009 0.00000 0.00222 0.00222 1.90288 A22 1.51158 0.00002 0.00000 -0.00151 -0.00151 1.51007 A23 1.90114 0.00006 0.00000 0.00222 0.00222 1.90337 A24 1.51121 0.00004 0.00000 -0.00118 -0.00116 1.51005 A25 0.92080 0.00017 0.00000 0.01167 0.01172 0.93252 A26 1.02536 0.00013 0.00000 0.01048 0.01049 1.03585 A27 1.02319 0.00019 0.00000 0.01146 0.01150 1.03469 A28 0.94717 0.00012 0.00000 0.00813 0.00813 0.95530 A29 2.08100 -0.00012 0.00000 -0.00462 -0.00477 2.07623 A30 2.08117 0.00004 0.00000 -0.00443 -0.00456 2.07660 A31 1.44560 0.00022 0.00000 0.00597 0.00596 1.45156 A32 2.18614 0.00041 0.00000 0.01778 0.01790 2.20404 A33 1.99420 -0.00004 0.00000 -0.00533 -0.00548 1.98872 A34 2.27798 0.00005 0.00000 0.01360 0.01365 2.29163 A35 1.52908 -0.00013 0.00000 0.00246 0.00241 1.53149 A36 1.49704 -0.00012 0.00000 0.00270 0.00265 1.49969 A37 1.43378 -0.00009 0.00000 0.00478 0.00472 1.43850 A38 2.12047 0.00016 0.00000 0.01603 0.01612 2.13658 A39 0.83266 0.00020 0.00000 0.01154 0.01164 0.84429 A40 0.84184 0.00021 0.00000 0.01149 0.01158 0.85342 A41 0.74089 0.00026 0.00000 0.01114 0.01124 0.75213 A42 0.83265 0.00020 0.00000 0.01154 0.01163 0.84428 A43 0.84182 0.00021 0.00000 0.01150 0.01159 0.85341 A44 1.44557 0.00022 0.00000 0.00596 0.00595 1.45153 A45 2.27784 0.00005 0.00000 0.01363 0.01368 2.29153 A46 0.74086 0.00026 0.00000 0.01115 0.01126 0.75211 A47 2.18608 0.00041 0.00000 0.01778 0.01790 2.20398 A48 1.52897 -0.00012 0.00000 0.00249 0.00245 1.53142 A49 1.43381 -0.00009 0.00000 0.00481 0.00475 1.43856 A50 1.49691 -0.00012 0.00000 0.00273 0.00268 1.49959 A51 2.12048 0.00016 0.00000 0.01607 0.01616 2.13663 A52 2.08096 -0.00012 0.00000 -0.00460 -0.00474 2.07622 A53 2.08124 0.00004 0.00000 -0.00447 -0.00460 2.07663 A54 1.99424 -0.00004 0.00000 -0.00534 -0.00549 1.98875 A55 0.92084 0.00017 0.00000 0.01167 0.01171 0.93255 A56 1.02322 0.00019 0.00000 0.01148 0.01151 1.03473 A57 1.69513 -0.00014 0.00000 -0.00541 -0.00540 1.68973 A58 1.90098 0.00007 0.00000 0.00222 0.00222 1.90320 A59 1.02542 0.00013 0.00000 0.01047 0.01049 1.03591 A60 0.94719 0.00012 0.00000 0.00816 0.00816 0.95535 A61 1.88482 -0.00018 0.00000 -0.00676 -0.00681 1.87802 A62 1.51097 0.00004 0.00000 -0.00116 -0.00114 1.50983 A63 1.69521 -0.00012 0.00000 -0.00611 -0.00609 1.68912 A64 1.90044 0.00009 0.00000 0.00225 0.00226 1.90269 A65 1.88246 -0.00009 0.00000 -0.00663 -0.00666 1.87580 A66 1.51134 0.00002 0.00000 -0.00148 -0.00148 1.50987 A67 2.11988 -0.00020 0.00000 -0.00643 -0.00666 2.11322 A68 2.06039 0.00007 0.00000 -0.00001 -0.00004 2.06035 A69 2.06086 0.00003 0.00000 -0.00037 -0.00040 2.06046 A70 0.83321 0.00025 0.00000 0.01202 0.01211 0.84532 A71 0.84355 0.00016 0.00000 0.01123 0.01130 0.85485 A72 1.44729 0.00005 0.00000 0.00555 0.00554 1.45283 A73 2.27098 0.00014 0.00000 0.01540 0.01546 2.28644 A74 0.74340 0.00021 0.00000 0.01089 0.01096 0.75436 A75 2.18884 0.00028 0.00000 0.01809 0.01820 2.20704 A76 1.52238 -0.00011 0.00000 0.00408 0.00404 1.52642 A77 1.42370 0.00009 0.00000 0.00893 0.00888 1.43258 A78 1.48924 0.00001 0.00000 0.00420 0.00417 1.49340 A79 2.11342 0.00021 0.00000 0.01990 0.01998 2.13340 A80 2.08247 -0.00003 0.00000 -0.00519 -0.00537 2.07711 A81 2.08612 -0.00018 0.00000 -0.00662 -0.00680 2.07932 A82 1.99485 0.00009 0.00000 -0.00522 -0.00548 1.98937 D1 -3.11758 0.00020 0.00000 0.00333 0.00330 -3.11429 D2 -0.28952 -0.00013 0.00000 -0.02127 -0.02125 -0.31077 D3 -2.31211 -0.00017 0.00000 -0.01986 -0.01985 -2.33196 D4 -1.96176 -0.00012 0.00000 -0.01560 -0.01557 -1.97733 D5 0.55887 0.00042 0.00000 0.03991 0.03980 0.59867 D6 -2.89624 0.00009 0.00000 0.01530 0.01525 -2.88100 D7 1.36435 0.00005 0.00000 0.01671 0.01665 1.38099 D8 1.71469 0.00010 0.00000 0.02098 0.02093 1.73562 D9 -0.80545 0.00039 0.00000 0.02348 0.02343 -0.78202 D10 2.02261 0.00005 0.00000 -0.00113 -0.00112 2.02149 D11 0.00002 0.00001 0.00000 0.00028 0.00028 0.00030 D12 0.35037 0.00007 0.00000 0.00455 0.00456 0.35493 D13 -1.20883 0.00025 0.00000 0.01967 0.01962 -1.18922 D14 1.61924 -0.00009 0.00000 -0.00494 -0.00494 1.61430 D15 -0.40336 -0.00013 0.00000 -0.00353 -0.00354 -0.40689 D16 -0.05301 -0.00007 0.00000 0.00074 0.00075 -0.05226 D17 0.40483 -0.00009 0.00000 -0.00621 -0.00628 0.39855 D18 0.86141 -0.00006 0.00000 -0.00501 -0.00505 0.85635 D19 -0.00004 -0.00002 0.00000 -0.00055 -0.00054 -0.00058 D20 2.14574 0.00002 0.00000 -0.00239 -0.00241 2.14333 D21 2.54704 -0.00003 0.00000 -0.00217 -0.00221 2.54483 D22 3.00362 0.00000 0.00000 -0.00097 -0.00099 3.00263 D23 2.14217 0.00004 0.00000 0.00349 0.00353 2.14570 D24 -1.99523 0.00008 0.00000 0.00165 0.00166 -1.99358 D25 3.09955 -0.00004 0.00000 0.00086 0.00088 3.10043 D26 -2.72705 -0.00002 0.00000 0.00206 0.00210 -2.72495 D27 2.69469 0.00003 0.00000 0.00652 0.00662 2.70130 D28 -1.44272 0.00006 0.00000 0.00468 0.00474 -1.43797 D29 2.07908 -0.00014 0.00000 -0.00315 -0.00317 2.07591 D30 2.53566 -0.00011 0.00000 -0.00194 -0.00195 2.53372 D31 1.67422 -0.00007 0.00000 0.00252 0.00257 1.67678 D32 -2.46318 -0.00003 0.00000 0.00068 0.00070 -2.46249 D33 3.12355 -0.00019 0.00000 -0.00496 -0.00491 3.11864 D34 -0.56734 -0.00043 0.00000 -0.03516 -0.03507 -0.60242 D35 0.80505 -0.00035 0.00000 -0.02349 -0.02344 0.78161 D36 1.20895 -0.00023 0.00000 -0.01930 -0.01923 1.18971 D37 0.29541 0.00015 0.00000 0.01970 0.01970 0.31511 D38 2.88771 -0.00009 0.00000 -0.01050 -0.01047 2.87724 D39 -2.02308 -0.00001 0.00000 0.00116 0.00116 -2.02192 D40 -1.61919 0.00011 0.00000 0.00536 0.00537 -1.61382 D41 2.31848 0.00017 0.00000 0.01881 0.01881 2.33729 D42 -1.37241 -0.00007 0.00000 -0.01139 -0.01135 -1.38376 D43 -0.00001 0.00001 0.00000 0.00028 0.00028 0.00026 D44 0.40388 0.00013 0.00000 0.00448 0.00449 0.40836 D45 1.96849 0.00013 0.00000 0.01442 0.01441 1.98290 D46 -1.72241 -0.00011 0.00000 -0.01578 -0.01575 -1.73816 D47 -0.35001 -0.00003 0.00000 -0.00411 -0.00412 -0.35413 D48 0.05388 0.00009 0.00000 0.00009 0.00009 0.05397 D49 -2.69281 -0.00012 0.00000 -0.00695 -0.00704 -2.69985 D50 -1.67473 0.00005 0.00000 -0.00251 -0.00253 -1.67726 D51 -0.00004 -0.00002 0.00000 -0.00055 -0.00054 -0.00058 D52 -2.14105 -0.00007 0.00000 -0.00523 -0.00527 -2.14632 D53 1.44422 -0.00013 0.00000 -0.00442 -0.00448 1.43974 D54 2.46230 0.00004 0.00000 0.00003 0.00003 2.46233 D55 -2.14619 -0.00003 0.00000 0.00198 0.00202 -2.14418 D56 1.99599 -0.00008 0.00000 -0.00270 -0.00272 1.99327 D57 -3.09693 -0.00007 0.00000 -0.00064 -0.00067 -3.09760 D58 -2.07885 0.00010 0.00000 0.00380 0.00384 -2.07501 D59 -0.40415 0.00003 0.00000 0.00576 0.00583 -0.39833 D60 -2.54516 -0.00003 0.00000 0.00108 0.00110 -2.54406 D61 2.72977 -0.00007 0.00000 -0.00196 -0.00199 2.72778 D62 -2.53533 0.00010 0.00000 0.00248 0.00252 -2.53281 D63 -0.86064 0.00003 0.00000 0.00444 0.00451 -0.85613 D64 -3.00165 -0.00003 0.00000 -0.00024 -0.00022 -3.00187 D65 2.69460 0.00003 0.00000 0.00656 0.00666 2.70125 D66 1.67403 -0.00007 0.00000 0.00261 0.00266 1.67669 D67 0.00003 -0.00002 0.00000 -0.00055 -0.00054 -0.00051 D68 2.14197 0.00004 0.00000 0.00355 0.00359 2.14556 D69 -1.44267 0.00006 0.00000 0.00468 0.00474 -1.43793 D70 -2.46324 -0.00003 0.00000 0.00073 0.00075 -2.46249 D71 2.14595 0.00002 0.00000 -0.00243 -0.00245 2.14350 D72 -1.99530 0.00008 0.00000 0.00167 0.00167 -1.99363 D73 3.09944 -0.00004 0.00000 0.00090 0.00092 3.10035 D74 2.07887 -0.00013 0.00000 -0.00306 -0.00308 2.07579 D75 0.40487 -0.00009 0.00000 -0.00621 -0.00628 0.39859 D76 2.54681 -0.00003 0.00000 -0.00212 -0.00215 2.54466 D77 -2.72718 -0.00002 0.00000 0.00210 0.00214 -2.72504 D78 2.53544 -0.00011 0.00000 -0.00185 -0.00185 2.53359 D79 0.86144 -0.00006 0.00000 -0.00500 -0.00505 0.85639 D80 3.00339 0.00000 0.00000 -0.00091 -0.00093 3.00246 D81 0.92656 -0.00028 0.00000 -0.01366 -0.01380 0.91276 D82 -0.92666 0.00028 0.00000 0.01369 0.01382 -0.91283 D83 -0.40412 0.00003 0.00000 0.00576 0.00583 -0.39829 D84 -0.86068 0.00003 0.00000 0.00448 0.00455 -0.85613 D85 0.00003 -0.00002 0.00000 -0.00055 -0.00054 -0.00051 D86 -2.14612 -0.00003 0.00000 0.00202 0.00205 -2.14407 D87 -2.54525 -0.00003 0.00000 0.00112 0.00114 -2.54411 D88 -3.00181 -0.00002 0.00000 -0.00017 -0.00015 -3.00196 D89 -2.14110 -0.00007 0.00000 -0.00519 -0.00523 -2.14633 D90 1.99594 -0.00008 0.00000 -0.00262 -0.00264 1.99329 D91 -3.09697 -0.00007 0.00000 -0.00062 -0.00065 -3.09761 D92 2.72966 -0.00007 0.00000 -0.00190 -0.00193 2.72772 D93 -2.69282 -0.00012 0.00000 -0.00693 -0.00702 -2.69983 D94 1.44422 -0.00012 0.00000 -0.00436 -0.00443 1.43979 D95 -2.07886 0.00010 0.00000 0.00381 0.00385 -2.07501 D96 -2.53542 0.00010 0.00000 0.00252 0.00256 -2.53286 D97 -1.67471 0.00005 0.00000 -0.00250 -0.00252 -1.67723 D98 2.46233 0.00004 0.00000 0.00007 0.00007 2.46240 D99 2.01997 0.00012 0.00000 0.00337 0.00340 2.02337 D100 -2.02002 -0.00012 0.00000 -0.00333 -0.00336 -2.02338 D101 0.00002 0.00001 0.00000 0.00028 0.00028 0.00030 D102 -0.35005 -0.00003 0.00000 -0.00408 -0.00409 -0.35413 D103 0.80530 -0.00035 0.00000 -0.02357 -0.02351 0.78179 D104 -2.02285 -0.00001 0.00000 0.00115 0.00115 -2.02170 D105 0.40396 0.00013 0.00000 0.00446 0.00447 0.40843 D106 0.05389 0.00009 0.00000 0.00010 0.00010 0.05399 D107 1.20924 -0.00023 0.00000 -0.01939 -0.01932 1.18992 D108 -1.61891 0.00011 0.00000 0.00533 0.00534 -1.61357 D109 2.31833 0.00017 0.00000 0.01886 0.01885 2.33718 D110 1.96826 0.00013 0.00000 0.01450 0.01449 1.98275 D111 3.12360 -0.00019 0.00000 -0.00499 -0.00494 3.11867 D112 0.29545 0.00015 0.00000 0.01973 0.01973 0.31518 D113 -1.37239 -0.00008 0.00000 -0.01141 -0.01138 -1.38376 D114 -1.72246 -0.00011 0.00000 -0.01577 -0.01574 -1.73820 D115 -0.56711 -0.00044 0.00000 -0.03525 -0.03517 -0.60228 D116 2.88792 -0.00009 0.00000 -0.01053 -0.01050 2.87742 D117 -0.00001 0.00001 0.00000 0.00028 0.00028 0.00026 D118 -0.40342 -0.00013 0.00000 -0.00354 -0.00355 -0.40697 D119 -2.31172 -0.00018 0.00000 -0.01997 -0.01996 -2.33168 D120 1.36465 0.00005 0.00000 0.01663 0.01657 1.38121 D121 0.35036 0.00007 0.00000 0.00453 0.00454 0.35491 D122 -0.05304 -0.00008 0.00000 0.00071 0.00072 -0.05232 D123 -1.96135 -0.00012 0.00000 -0.01572 -0.01569 -1.97704 D124 1.71502 0.00010 0.00000 0.02088 0.02083 1.73586 D125 -0.80563 0.00039 0.00000 0.02351 0.02346 -0.78217 D126 -1.20903 0.00025 0.00000 0.01969 0.01963 -1.18940 D127 -3.11734 0.00020 0.00000 0.00326 0.00323 -3.11411 D128 0.55903 0.00042 0.00000 0.03987 0.03975 0.59878 D129 2.02244 0.00005 0.00000 -0.00115 -0.00114 2.02130 D130 1.61904 -0.00009 0.00000 -0.00497 -0.00497 1.61407 D131 -0.28927 -0.00014 0.00000 -0.02140 -0.02138 -0.31064 D132 -2.89608 0.00009 0.00000 0.01520 0.01514 -2.88094 Item Value Threshold Converged? Maximum Force 0.001216 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.048951 0.001800 NO RMS Displacement 0.008705 0.001200 NO Predicted change in Energy=-7.917938D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.993660 1.207988 0.239305 2 6 0 1.404259 0.000907 -0.306206 3 1 0 1.309167 2.124949 -0.226102 4 1 0 0.857572 1.282178 1.302368 5 6 0 0.996278 -1.207881 0.240282 6 1 0 1.769354 0.001072 -1.318272 7 1 0 1.317805 -2.123751 -0.222948 8 1 0 0.864478 -1.280146 1.304201 9 6 0 -0.994819 -1.209060 -0.240334 10 6 0 -1.404188 -0.000788 0.306233 11 1 0 -1.315169 -2.125322 0.222931 12 1 0 -0.862976 -1.281144 -1.304257 13 6 0 -0.995207 1.206836 -0.239271 14 1 0 -1.769067 -0.001125 1.318380 15 1 0 -1.311669 2.123362 0.226351 16 1 0 -0.859480 1.281326 -1.302359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386801 0.000000 3 H 1.075623 2.127677 0.000000 4 H 1.074303 2.127916 1.802892 0.000000 5 C 2.415870 1.387900 3.379818 2.710656 0.000000 6 H 2.117638 1.075906 2.432172 3.056196 2.118562 7 H 3.379235 2.128046 4.248710 3.760153 1.075537 8 H 2.709521 2.127410 3.759554 2.562334 1.074484 9 C 3.166421 2.687738 4.052674 3.466633 2.048282 10 C 2.686130 2.874449 3.487754 2.784573 2.687686 11 H 4.054863 3.492295 5.015334 4.182947 2.486923 12 H 3.467774 2.789285 4.181158 4.040469 2.418221 13 C 2.045637 2.686295 2.480573 2.411456 3.166519 14 H 3.202971 3.565008 4.047362 2.923415 3.204011 15 H 2.480448 3.487792 2.659604 2.563398 4.052653 16 H 2.411687 2.785014 2.563797 3.119755 3.466948 6 7 8 9 10 6 H 0.000000 7 H 2.432798 0.000000 8 H 3.055763 1.802598 0.000000 9 C 3.204220 2.487005 2.418186 0.000000 10 C 3.565163 3.492313 2.789183 1.387890 0.000000 11 H 4.051067 2.670462 2.575719 1.075535 2.128029 12 H 2.928042 2.575853 3.128601 1.074482 2.127416 13 C 3.203265 4.055009 3.467826 2.415896 1.386794 14 H 4.412750 4.050928 2.927739 2.118527 1.075909 15 H 4.047552 5.015374 4.181058 3.379826 2.127664 16 H 2.924050 4.183330 4.040708 2.710763 2.127931 11 12 13 14 15 11 H 0.000000 12 H 1.802615 0.000000 13 C 3.379243 2.709561 0.000000 14 H 2.432744 3.055761 2.117619 0.000000 15 H 4.248687 3.759620 1.075626 2.432116 0.000000 16 H 3.760242 2.562473 1.074302 3.056191 1.802901 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.990041 -1.208029 -0.254760 2 6 0 1.408866 -0.000865 0.284272 3 1 0 1.312945 -2.124925 0.205675 4 1 0 0.837402 -1.282256 -1.315570 5 6 0 0.992178 1.207840 -0.255794 6 1 0 1.789704 -0.000949 1.290520 7 1 0 1.320716 2.123776 0.202358 8 1 0 0.843785 1.280070 -1.317528 9 6 0 -0.991180 1.208641 0.255822 10 6 0 -1.408792 0.000285 -0.284285 11 1 0 -1.318893 2.124837 -0.202396 12 1 0 -0.842770 1.280760 1.317558 13 6 0 -0.991119 -1.207255 0.254782 14 1 0 -1.789415 0.000542 -1.290617 15 1 0 -1.314630 -2.123847 -0.205841 16 1 0 -0.838811 -1.281709 1.315623 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5772170 3.9899641 2.4539366 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2157199675 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619152660 A.U. after 11 cycles Convg = 0.5281D-08 -V/T = 2.0018 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 -0.001738590 0.000061368 -0.000227289 2 6 0.001870132 -0.000487548 -0.000447270 3 1 -0.000472747 0.000217452 -0.000117138 4 1 -0.000127674 -0.000143884 -0.000211312 5 6 -0.001715649 0.000648827 -0.000445075 6 1 0.000183831 -0.000005295 0.000004351 7 1 -0.000747992 -0.000319367 -0.000284693 8 1 -0.000574701 0.000032147 -0.000349198 9 6 0.001724117 0.000647513 0.000446234 10 6 -0.001886929 -0.000491848 0.000450868 11 1 0.000745415 -0.000319665 0.000281541 12 1 0.000572307 0.000032647 0.000347413 13 6 0.001746970 0.000063235 0.000233515 14 1 -0.000185885 -0.000004499 -0.000005692 15 1 0.000466131 0.000215349 0.000111633 16 1 0.000141263 -0.000146430 0.000212112 ------------------------------------------------------------------- Cartesian Forces: Max 0.001886929 RMS 0.000713883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000502328 RMS 0.000137529 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02288 0.00660 0.01748 0.01879 0.02050 Eigenvalues --- 0.02410 0.03255 0.03718 0.03742 0.03999 Eigenvalues --- 0.04167 0.04186 0.04435 0.04891 0.04944 Eigenvalues --- 0.04971 0.05181 0.05754 0.05951 0.06139 Eigenvalues --- 0.06760 0.06784 0.06792 0.09596 0.10190 Eigenvalues --- 0.10264 0.10561 0.12710 0.24852 0.24911 Eigenvalues --- 0.25108 0.26284 0.27032 0.27611 0.28071 Eigenvalues --- 0.28304 0.31452 0.32481 0.32764 0.33264 Eigenvalues --- 0.36483 0.36487 Eigenvectors required to have negative eigenvalues: R5 R19 R6 R14 R23 1 0.31502 -0.31184 0.23893 0.23892 -0.23355 R21 R7 R16 R22 R24 1 -0.23352 0.16652 0.16644 -0.15715 -0.15712 RFO step: Lambda0=4.312119587D-08 Lambda=-2.58335894D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00506954 RMS(Int)= 0.00003674 Iteration 2 RMS(Cart)= 0.00002340 RMS(Int)= 0.00002523 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62067 0.00035 0.00000 0.00407 0.00406 2.62473 R2 2.03263 0.00021 0.00000 0.00044 0.00040 2.03303 R3 2.03014 -0.00005 0.00000 0.00019 0.00017 2.03031 R4 5.07605 0.00020 0.00000 -0.02792 -0.02792 5.04813 R5 3.86569 -0.00032 0.00000 -0.05283 -0.05286 3.81284 R6 4.68737 -0.00031 0.00000 -0.04216 -0.04216 4.64520 R7 4.55743 -0.00033 0.00000 -0.03781 -0.03781 4.51962 R8 2.62275 0.00007 0.00000 0.00262 0.00261 2.62536 R9 2.03317 0.00006 0.00000 0.00016 0.00016 2.03332 R10 5.07909 0.00004 0.00000 -0.02942 -0.02942 5.04967 R11 5.27099 -0.00015 0.00000 -0.02554 -0.02552 5.24547 R12 5.07636 0.00020 0.00000 -0.02808 -0.02809 5.04828 R13 5.26291 0.00000 0.00000 -0.01916 -0.01913 5.24378 R14 4.68760 -0.00031 0.00000 -0.04220 -0.04220 4.64540 R15 5.26208 0.00001 0.00000 -0.01881 -0.01878 5.24330 R16 4.55699 -0.00033 0.00000 -0.03766 -0.03766 4.51933 R17 2.03247 0.00028 0.00000 0.00054 0.00049 2.03296 R18 2.03048 0.00004 0.00000 -0.00001 -0.00005 2.03043 R19 3.87069 -0.00040 0.00000 -0.05431 -0.05432 3.81637 R20 5.07899 0.00005 0.00000 -0.02942 -0.02942 5.04957 R21 4.69960 -0.00041 0.00000 -0.04565 -0.04564 4.65396 R22 4.56978 -0.00050 0.00000 -0.04467 -0.04466 4.52512 R23 4.69976 -0.00041 0.00000 -0.04571 -0.04569 4.65406 R24 4.56971 -0.00050 0.00000 -0.04470 -0.04469 4.52502 R25 5.27079 -0.00015 0.00000 -0.02556 -0.02554 5.24525 R26 2.62273 0.00007 0.00000 0.00263 0.00262 2.62535 R27 2.03247 0.00028 0.00000 0.00054 0.00049 2.03295 R28 2.03048 0.00003 0.00000 -0.00001 -0.00005 2.03043 R29 2.62066 0.00035 0.00000 0.00408 0.00407 2.62473 R30 2.03317 0.00006 0.00000 0.00015 0.00015 2.03333 R31 2.03264 0.00020 0.00000 0.00043 0.00040 2.03304 R32 2.03014 -0.00005 0.00000 0.00019 0.00017 2.03030 A1 2.07712 -0.00005 0.00000 -0.00219 -0.00225 2.07488 A2 2.07929 -0.00003 0.00000 -0.00396 -0.00401 2.07528 A3 1.45294 0.00014 0.00000 0.00479 0.00480 1.45773 A4 2.20723 0.00021 0.00000 0.01161 0.01166 2.21888 A5 1.98935 0.00006 0.00000 -0.00289 -0.00295 1.98641 A6 2.28664 -0.00004 0.00000 0.00651 0.00652 2.29316 A7 1.52654 -0.00014 0.00000 -0.00006 -0.00007 1.52647 A8 1.49359 -0.00006 0.00000 0.00143 0.00141 1.49500 A9 1.43230 -0.00002 0.00000 0.00361 0.00359 1.43590 A10 2.13308 0.00003 0.00000 0.00945 0.00948 2.14256 A11 0.84537 0.00010 0.00000 0.00654 0.00657 0.85193 A12 0.85486 0.00006 0.00000 0.00581 0.00583 0.86069 A13 0.75436 0.00010 0.00000 0.00627 0.00630 0.76066 A14 2.11316 -0.00025 0.00000 -0.00540 -0.00549 2.10767 A15 2.06049 0.00007 0.00000 0.00028 0.00027 2.06076 A16 1.68899 -0.00019 0.00000 -0.00504 -0.00505 1.68395 A17 1.87565 -0.00015 0.00000 -0.00516 -0.00517 1.87049 A18 2.06040 0.00010 0.00000 0.00033 0.00032 2.06072 A19 1.68968 -0.00019 0.00000 -0.00530 -0.00530 1.68438 A20 1.87793 -0.00019 0.00000 -0.00616 -0.00618 1.87175 A21 1.90288 0.00009 0.00000 0.00207 0.00207 1.90496 A22 1.51007 0.00008 0.00000 0.00007 0.00007 1.51014 A23 1.90337 0.00008 0.00000 0.00211 0.00211 1.90548 A24 1.51005 0.00009 0.00000 0.00047 0.00047 1.51053 A25 0.93252 -0.00001 0.00000 0.00544 0.00544 0.93796 A26 1.03585 -0.00002 0.00000 0.00488 0.00488 1.04073 A27 1.03469 0.00002 0.00000 0.00564 0.00564 1.04034 A28 0.95530 0.00002 0.00000 0.00394 0.00394 0.95924 A29 2.07623 -0.00009 0.00000 -0.00183 -0.00188 2.07435 A30 2.07660 0.00012 0.00000 -0.00242 -0.00245 2.07416 A31 1.45156 0.00024 0.00000 0.00555 0.00556 1.45712 A32 2.20404 0.00029 0.00000 0.01252 0.01258 2.21662 A33 1.98872 -0.00001 0.00000 -0.00268 -0.00271 1.98601 A34 2.29163 -0.00014 0.00000 0.00502 0.00503 2.29666 A35 1.53149 -0.00019 0.00000 -0.00182 -0.00184 1.52966 A36 1.49969 -0.00017 0.00000 -0.00032 -0.00034 1.49935 A37 1.43850 -0.00017 0.00000 0.00029 0.00026 1.43876 A38 2.13658 -0.00004 0.00000 0.00696 0.00699 2.14358 A39 0.84429 0.00007 0.00000 0.00678 0.00680 0.85109 A40 0.85342 0.00008 0.00000 0.00652 0.00656 0.85998 A41 0.75213 0.00014 0.00000 0.00711 0.00716 0.75929 A42 0.84428 0.00007 0.00000 0.00677 0.00680 0.85108 A43 0.85341 0.00008 0.00000 0.00653 0.00656 0.85997 A44 1.45153 0.00024 0.00000 0.00555 0.00556 1.45708 A45 2.29153 -0.00014 0.00000 0.00505 0.00505 2.29658 A46 0.75211 0.00014 0.00000 0.00712 0.00717 0.75929 A47 2.20398 0.00029 0.00000 0.01253 0.01258 2.21656 A48 1.53142 -0.00019 0.00000 -0.00179 -0.00181 1.52961 A49 1.43856 -0.00017 0.00000 0.00030 0.00028 1.43884 A50 1.49959 -0.00017 0.00000 -0.00029 -0.00032 1.49928 A51 2.13663 -0.00004 0.00000 0.00698 0.00702 2.14365 A52 2.07622 -0.00009 0.00000 -0.00182 -0.00186 2.07436 A53 2.07663 0.00012 0.00000 -0.00244 -0.00247 2.07416 A54 1.98875 -0.00001 0.00000 -0.00270 -0.00273 1.98603 A55 0.93255 -0.00001 0.00000 0.00543 0.00543 0.93798 A56 1.03473 0.00002 0.00000 0.00565 0.00565 1.04038 A57 1.68973 -0.00019 0.00000 -0.00530 -0.00531 1.68442 A58 1.90320 0.00008 0.00000 0.00211 0.00212 1.90532 A59 1.03591 -0.00002 0.00000 0.00487 0.00487 1.04078 A60 0.95535 0.00002 0.00000 0.00395 0.00395 0.95930 A61 1.87802 -0.00019 0.00000 -0.00616 -0.00618 1.87184 A62 1.50983 0.00009 0.00000 0.00050 0.00050 1.51034 A63 1.68912 -0.00019 0.00000 -0.00511 -0.00511 1.68401 A64 1.90269 0.00009 0.00000 0.00210 0.00210 1.90480 A65 1.87580 -0.00015 0.00000 -0.00521 -0.00522 1.87058 A66 1.50987 0.00008 0.00000 0.00010 0.00010 1.50996 A67 2.11322 -0.00025 0.00000 -0.00544 -0.00553 2.10768 A68 2.06035 0.00010 0.00000 0.00036 0.00035 2.06070 A69 2.06046 0.00007 0.00000 0.00029 0.00028 2.06074 A70 0.84532 0.00010 0.00000 0.00656 0.00659 0.85191 A71 0.85485 0.00005 0.00000 0.00582 0.00584 0.86069 A72 1.45283 0.00014 0.00000 0.00485 0.00486 1.45768 A73 2.28644 -0.00004 0.00000 0.00657 0.00657 2.29301 A74 0.75436 0.00010 0.00000 0.00626 0.00629 0.76065 A75 2.20704 0.00021 0.00000 0.01170 0.01174 2.21878 A76 1.52642 -0.00014 0.00000 -0.00004 -0.00005 1.52637 A77 1.43258 -0.00003 0.00000 0.00353 0.00351 1.43609 A78 1.49340 -0.00006 0.00000 0.00146 0.00144 1.49485 A79 2.13340 0.00002 0.00000 0.00935 0.00938 2.14278 A80 2.07711 -0.00005 0.00000 -0.00219 -0.00225 2.07486 A81 2.07932 -0.00003 0.00000 -0.00399 -0.00404 2.07528 A82 1.98937 0.00006 0.00000 -0.00287 -0.00293 1.98644 D1 -3.11429 0.00022 0.00000 0.00503 0.00499 -3.10930 D2 -0.31077 0.00000 0.00000 -0.01078 -0.01078 -0.32155 D3 -2.33196 -0.00001 0.00000 -0.01010 -0.01010 -2.34206 D4 -1.97733 -0.00004 0.00000 -0.00805 -0.00804 -1.98538 D5 0.59867 0.00024 0.00000 0.02306 0.02301 0.62168 D6 -2.88100 0.00001 0.00000 0.00725 0.00724 -2.87376 D7 1.38099 0.00000 0.00000 0.00794 0.00792 1.38891 D8 1.73562 -0.00002 0.00000 0.00998 0.00997 1.74560 D9 -0.78202 0.00024 0.00000 0.01518 0.01514 -0.76689 D10 2.02149 0.00002 0.00000 -0.00063 -0.00063 2.02086 D11 0.00030 0.00001 0.00000 0.00005 0.00005 0.00035 D12 0.35493 -0.00001 0.00000 0.00210 0.00211 0.35704 D13 -1.18922 0.00014 0.00000 0.01281 0.01277 -1.17645 D14 1.61430 -0.00008 0.00000 -0.00300 -0.00300 1.61130 D15 -0.40689 -0.00010 0.00000 -0.00232 -0.00232 -0.40921 D16 -0.05226 -0.00012 0.00000 -0.00027 -0.00026 -0.05253 D17 0.39855 -0.00003 0.00000 -0.00390 -0.00393 0.39462 D18 0.85635 -0.00002 0.00000 -0.00313 -0.00315 0.85320 D19 -0.00058 -0.00002 0.00000 -0.00010 -0.00010 -0.00068 D20 2.14333 0.00003 0.00000 -0.00152 -0.00153 2.14180 D21 2.54483 0.00002 0.00000 0.00041 0.00040 2.54523 D22 3.00263 0.00002 0.00000 0.00118 0.00118 3.00381 D23 2.14570 0.00003 0.00000 0.00421 0.00423 2.14993 D24 -1.99358 0.00008 0.00000 0.00279 0.00280 -1.99078 D25 3.10043 -0.00003 0.00000 0.00027 0.00029 3.10073 D26 -2.72495 -0.00002 0.00000 0.00105 0.00107 -2.72388 D27 2.70130 -0.00002 0.00000 0.00408 0.00413 2.70543 D28 -1.43797 0.00003 0.00000 0.00266 0.00269 -1.43528 D29 2.07591 -0.00010 0.00000 -0.00254 -0.00254 2.07337 D30 2.53372 -0.00009 0.00000 -0.00176 -0.00176 2.53195 D31 1.67678 -0.00009 0.00000 0.00126 0.00129 1.67807 D32 -2.46249 -0.00004 0.00000 -0.00015 -0.00014 -2.46263 D33 3.11864 -0.00027 0.00000 -0.00599 -0.00595 3.11270 D34 -0.60242 -0.00022 0.00000 -0.01974 -0.01970 -0.62212 D35 0.78161 -0.00023 0.00000 -0.01497 -0.01493 0.76668 D36 1.18971 -0.00014 0.00000 -0.01227 -0.01223 1.17749 D37 0.31511 -0.00004 0.00000 0.00982 0.00983 0.32494 D38 2.87724 0.00001 0.00000 -0.00393 -0.00392 2.87331 D39 -2.02192 0.00000 0.00000 0.00084 0.00084 -2.02108 D40 -1.61382 0.00009 0.00000 0.00355 0.00355 -1.61027 D41 2.33729 -0.00003 0.00000 0.00904 0.00904 2.34633 D42 -1.38376 0.00002 0.00000 -0.00472 -0.00471 -1.38848 D43 0.00026 0.00001 0.00000 0.00005 0.00005 0.00031 D44 0.40836 0.00010 0.00000 0.00276 0.00276 0.41112 D45 1.98290 0.00000 0.00000 0.00702 0.00702 1.98992 D46 -1.73816 0.00004 0.00000 -0.00673 -0.00673 -1.74489 D47 -0.35413 0.00004 0.00000 -0.00196 -0.00197 -0.35610 D48 0.05397 0.00013 0.00000 0.00074 0.00074 0.05471 D49 -2.69985 -0.00005 0.00000 -0.00436 -0.00441 -2.70427 D50 -1.67726 0.00007 0.00000 -0.00081 -0.00082 -1.67808 D51 -0.00058 -0.00002 0.00000 -0.00010 -0.00010 -0.00068 D52 -2.14632 -0.00007 0.00000 -0.00509 -0.00512 -2.15144 D53 1.43974 -0.00007 0.00000 -0.00298 -0.00301 1.43673 D54 2.46233 0.00004 0.00000 0.00058 0.00058 2.46291 D55 -2.14418 -0.00004 0.00000 0.00128 0.00130 -2.14287 D56 1.99327 -0.00009 0.00000 -0.00371 -0.00372 1.98956 D57 -3.09760 -0.00005 0.00000 -0.00055 -0.00058 -3.09818 D58 -2.07501 0.00007 0.00000 0.00300 0.00301 -2.07199 D59 -0.39833 -0.00001 0.00000 0.00371 0.00374 -0.39459 D60 -2.54406 -0.00006 0.00000 -0.00128 -0.00128 -2.54535 D61 2.72778 -0.00004 0.00000 -0.00127 -0.00130 2.72649 D62 -2.53281 0.00008 0.00000 0.00229 0.00230 -2.53051 D63 -0.85613 0.00000 0.00000 0.00299 0.00302 -0.85311 D64 -3.00187 -0.00005 0.00000 -0.00200 -0.00200 -3.00387 D65 2.70125 -0.00002 0.00000 0.00412 0.00417 2.70542 D66 1.67669 -0.00008 0.00000 0.00134 0.00136 1.67806 D67 -0.00051 -0.00002 0.00000 -0.00010 -0.00010 -0.00061 D68 2.14556 0.00003 0.00000 0.00428 0.00431 2.14986 D69 -1.43793 0.00003 0.00000 0.00267 0.00270 -1.43523 D70 -2.46249 -0.00004 0.00000 -0.00011 -0.00010 -2.46259 D71 2.14350 0.00003 0.00000 -0.00155 -0.00156 2.14193 D72 -1.99363 0.00008 0.00000 0.00284 0.00284 -1.99078 D73 3.10035 -0.00003 0.00000 0.00031 0.00033 3.10069 D74 2.07579 -0.00010 0.00000 -0.00246 -0.00247 2.07332 D75 0.39859 -0.00003 0.00000 -0.00390 -0.00393 0.39466 D76 2.54466 0.00002 0.00000 0.00048 0.00047 2.54513 D77 -2.72504 -0.00002 0.00000 0.00109 0.00112 -2.72392 D78 2.53359 -0.00009 0.00000 -0.00169 -0.00169 2.53191 D79 0.85639 -0.00002 0.00000 -0.00313 -0.00315 0.85324 D80 3.00246 0.00003 0.00000 0.00126 0.00126 3.00371 D81 0.91276 -0.00016 0.00000 -0.00784 -0.00787 0.90489 D82 -0.91283 0.00016 0.00000 0.00787 0.00789 -0.90494 D83 -0.39829 -0.00001 0.00000 0.00371 0.00374 -0.39455 D84 -0.85613 0.00000 0.00000 0.00302 0.00305 -0.85309 D85 -0.00051 -0.00002 0.00000 -0.00010 -0.00010 -0.00061 D86 -2.14407 -0.00004 0.00000 0.00130 0.00132 -2.14275 D87 -2.54411 -0.00006 0.00000 -0.00125 -0.00125 -2.54536 D88 -3.00196 -0.00005 0.00000 -0.00194 -0.00194 -3.00390 D89 -2.14633 -0.00007 0.00000 -0.00506 -0.00509 -2.15142 D90 1.99329 -0.00009 0.00000 -0.00366 -0.00367 1.98962 D91 -3.09761 -0.00005 0.00000 -0.00054 -0.00056 -3.09817 D92 2.72772 -0.00004 0.00000 -0.00122 -0.00125 2.72647 D93 -2.69983 -0.00005 0.00000 -0.00435 -0.00440 -2.70423 D94 1.43979 -0.00007 0.00000 -0.00294 -0.00298 1.43681 D95 -2.07501 0.00007 0.00000 0.00301 0.00302 -2.07199 D96 -2.53286 0.00008 0.00000 0.00232 0.00233 -2.53053 D97 -1.67723 0.00007 0.00000 -0.00080 -0.00082 -1.67805 D98 2.46240 0.00004 0.00000 0.00060 0.00060 2.46300 D99 2.02337 0.00011 0.00000 0.00330 0.00331 2.02668 D100 -2.02338 -0.00011 0.00000 -0.00328 -0.00329 -2.02667 D101 0.00030 0.00001 0.00000 0.00005 0.00005 0.00035 D102 -0.35413 0.00004 0.00000 -0.00194 -0.00194 -0.35608 D103 0.78179 -0.00023 0.00000 -0.01503 -0.01499 0.76680 D104 -2.02170 0.00000 0.00000 0.00083 0.00083 -2.02087 D105 0.40843 0.00010 0.00000 0.00274 0.00274 0.41117 D106 0.05399 0.00013 0.00000 0.00075 0.00075 0.05474 D107 1.18992 -0.00014 0.00000 -0.01234 -0.01230 1.17762 D108 -1.61357 0.00009 0.00000 0.00352 0.00352 -1.61005 D109 2.33718 -0.00003 0.00000 0.00907 0.00908 2.34626 D110 1.98275 0.00000 0.00000 0.00708 0.00708 1.98983 D111 3.11867 -0.00027 0.00000 -0.00601 -0.00596 3.11271 D112 0.31518 -0.00004 0.00000 0.00985 0.00985 0.32503 D113 -1.38376 0.00001 0.00000 -0.00473 -0.00473 -1.38849 D114 -1.73820 0.00005 0.00000 -0.00672 -0.00672 -1.74492 D115 -0.60228 -0.00022 0.00000 -0.01981 -0.01977 -0.62205 D116 2.87742 0.00001 0.00000 -0.00396 -0.00396 2.87347 D117 0.00026 0.00001 0.00000 0.00005 0.00005 0.00031 D118 -0.40697 -0.00010 0.00000 -0.00232 -0.00231 -0.40928 D119 -2.33168 -0.00002 0.00000 -0.01020 -0.01020 -2.34188 D120 1.38121 0.00000 0.00000 0.00786 0.00784 1.38905 D121 0.35491 -0.00001 0.00000 0.00209 0.00210 0.35700 D122 -0.05232 -0.00012 0.00000 -0.00028 -0.00027 -0.05259 D123 -1.97704 -0.00004 0.00000 -0.00816 -0.00815 -1.98519 D124 1.73586 -0.00002 0.00000 0.00989 0.00988 1.74574 D125 -0.78217 0.00025 0.00000 0.01521 0.01517 -0.76700 D126 -1.18940 0.00014 0.00000 0.01284 0.01280 -1.17660 D127 -3.11411 0.00022 0.00000 0.00496 0.00492 -3.10919 D128 0.59878 0.00024 0.00000 0.02301 0.02295 0.62174 D129 2.02130 0.00002 0.00000 -0.00063 -0.00064 2.02066 D130 1.61407 -0.00008 0.00000 -0.00300 -0.00300 1.61107 D131 -0.31064 0.00000 0.00000 -0.01088 -0.01089 -0.32153 D132 -2.88094 0.00001 0.00000 0.00717 0.00715 -2.87378 Item Value Threshold Converged? Maximum Force 0.000502 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.026225 0.001800 NO RMS Displacement 0.005071 0.001200 NO Predicted change in Energy=-1.333002D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980174 1.207910 0.235654 2 6 0 1.400940 0.000709 -0.307301 3 1 0 1.298533 2.125154 -0.227739 4 1 0 0.850483 1.281661 1.299638 5 6 0 0.982400 -1.207272 0.236493 6 1 0 1.766769 0.000739 -1.319191 7 1 0 1.305385 -2.123888 -0.224841 8 1 0 0.853572 -1.279622 1.300744 9 6 0 -0.980954 -1.208451 -0.236543 10 6 0 -1.400900 -0.001008 0.307345 11 1 0 -1.302768 -2.125481 0.224784 12 1 0 -0.852102 -1.280588 -1.300805 13 6 0 -0.981686 1.206736 -0.235598 14 1 0 -1.766531 -0.001471 1.319307 15 1 0 -1.301048 2.123554 0.227950 16 1 0 -0.852268 1.280720 -1.299596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388949 0.000000 3 H 1.075835 2.128399 0.000000 4 H 1.074393 2.127462 1.801418 0.000000 5 C 2.415184 1.389283 3.379425 2.709699 0.000000 6 H 2.119797 1.075989 2.433856 3.055913 2.120065 7 H 3.379156 2.128343 4.249048 3.758821 1.075794 8 H 2.708923 2.127127 3.758557 2.561286 1.074458 9 C 3.147665 2.672170 4.038448 3.451764 2.019535 10 C 2.671355 2.868466 3.477616 2.774637 2.672118 11 H 4.040228 3.480493 5.003942 4.171381 2.462770 12 H 3.451169 2.775782 4.168427 4.028178 2.394589 13 C 2.017666 2.671432 2.458242 2.391528 3.147688 14 H 3.190814 3.560721 4.038626 2.914717 3.191092 15 H 2.458137 3.477600 2.639218 2.546838 4.038392 16 H 2.391681 2.774891 2.547134 3.107310 3.451910 6 7 8 9 10 6 H 0.000000 7 H 2.434032 0.000000 8 H 3.055701 1.801202 0.000000 9 C 3.191276 2.462825 2.394535 0.000000 10 C 3.560863 3.480492 2.775669 1.389277 0.000000 11 H 4.040634 2.646626 2.554010 1.075793 2.128340 12 H 2.915582 2.554135 3.110848 1.074458 2.127123 13 C 3.191020 4.040281 3.451159 2.415188 1.388946 14 H 4.409749 4.040510 2.915297 2.120049 1.075990 15 H 4.038748 5.003926 4.168319 3.379419 2.128388 16 H 2.915148 4.171561 4.028276 2.709726 2.127459 11 12 13 14 15 11 H 0.000000 12 H 1.801212 0.000000 13 C 3.379159 2.708919 0.000000 14 H 2.434025 3.055702 2.119782 0.000000 15 H 4.249037 3.758567 1.075836 2.433817 0.000000 16 H 3.758841 2.561308 1.074390 3.055904 1.801435 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.975745 -1.207603 -0.255596 2 6 0 1.406926 -0.000187 0.278640 3 1 0 1.303945 -2.124683 0.201209 4 1 0 0.824390 -1.281439 -1.316708 5 6 0 0.976784 1.207580 -0.256507 6 1 0 1.793343 -0.000018 1.282849 7 1 0 1.308679 2.124362 0.198125 8 1 0 0.826215 1.279846 -1.317905 9 6 0 -0.976501 1.207819 0.256525 10 6 0 -1.406881 0.000161 -0.278661 11 1 0 -1.308113 2.124683 -0.198145 12 1 0 -0.825978 1.280040 1.317932 13 6 0 -0.976083 -1.207369 0.255621 14 1 0 -1.793102 0.000425 -1.282946 15 1 0 -1.304399 -2.124351 -0.201298 16 1 0 -0.824927 -1.281268 1.316755 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5830342 4.0480086 2.4751167 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8429345600 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619288032 A.U. after 11 cycles Convg = 0.3876D-08 -V/T = 2.0017 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 0.000069116 -0.000344278 0.000238318 2 6 0.001345133 -0.000218647 -0.000468952 3 1 -0.000311063 0.000204508 -0.000109519 4 1 0.000033772 -0.000026904 -0.000081766 5 6 0.000272464 0.000679120 0.000237076 6 1 0.000242247 -0.000001325 0.000109173 7 1 -0.000550175 -0.000271331 -0.000231465 8 1 -0.000153719 -0.000020321 -0.000133852 9 6 -0.000268619 0.000677943 -0.000236506 10 6 -0.001350627 -0.000219310 0.000471211 11 1 0.000548755 -0.000270832 0.000230031 12 1 0.000154298 -0.000020874 0.000133100 13 6 -0.000066557 -0.000344503 -0.000231614 14 1 -0.000245825 -0.000002045 -0.000110600 15 1 0.000305897 0.000204596 0.000104193 16 1 -0.000025095 -0.000025796 0.000081171 ------------------------------------------------------------------- Cartesian Forces: Max 0.001350627 RMS 0.000384746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000255955 RMS 0.000086995 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02278 0.00733 0.01740 0.01884 0.02047 Eigenvalues --- 0.02389 0.03235 0.03696 0.03719 0.04009 Eigenvalues --- 0.04157 0.04189 0.04427 0.04873 0.04950 Eigenvalues --- 0.04970 0.05186 0.05787 0.05967 0.06124 Eigenvalues --- 0.06799 0.06817 0.06834 0.09627 0.10244 Eigenvalues --- 0.10276 0.10593 0.12792 0.24782 0.24831 Eigenvalues --- 0.25014 0.26201 0.26916 0.27512 0.27960 Eigenvalues --- 0.28210 0.31364 0.32372 0.32705 0.33183 Eigenvalues --- 0.36483 0.36487 Eigenvectors required to have negative eigenvalues: R5 R19 R6 R14 R23 1 0.31688 -0.31081 0.23992 0.23991 -0.23179 R21 R7 R16 R22 R24 1 -0.23177 0.16755 0.16747 -0.15576 -0.15572 RFO step: Lambda0=3.307724616D-08 Lambda=-1.87767548D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00067800 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62473 0.00004 0.00000 0.00042 0.00042 2.62515 R2 2.03303 0.00011 0.00000 0.00012 0.00012 2.03316 R3 2.03031 -0.00007 0.00000 -0.00013 -0.00013 2.03017 R4 5.04813 0.00026 0.00000 0.00272 0.00272 5.05085 R5 3.81284 0.00007 0.00000 0.00030 0.00030 3.81314 R6 4.64520 -0.00002 0.00000 -0.00126 -0.00126 4.64394 R7 4.51962 -0.00006 0.00000 -0.00112 -0.00113 4.51850 R8 2.62536 -0.00009 0.00000 0.00023 0.00023 2.62560 R9 2.03332 -0.00002 0.00000 -0.00006 -0.00006 2.03327 R10 5.04967 0.00020 0.00000 0.00210 0.00210 5.05177 R11 5.24547 0.00003 0.00000 -0.00046 -0.00046 5.24500 R12 5.04828 0.00025 0.00000 0.00269 0.00269 5.05096 R13 5.24378 0.00008 0.00000 0.00093 0.00093 5.24471 R14 4.64540 -0.00002 0.00000 -0.00129 -0.00129 4.64411 R15 5.24330 0.00009 0.00000 0.00102 0.00102 5.24432 R16 4.51933 -0.00006 0.00000 -0.00108 -0.00108 4.51826 R17 2.03296 0.00014 0.00000 0.00016 0.00016 2.03311 R18 2.03043 -0.00003 0.00000 -0.00019 -0.00019 2.03024 R19 3.81637 0.00007 0.00000 -0.00072 -0.00072 3.81565 R20 5.04957 0.00020 0.00000 0.00211 0.00211 5.05168 R21 4.65396 -0.00008 0.00000 -0.00331 -0.00331 4.65065 R22 4.52512 -0.00011 0.00000 -0.00297 -0.00297 4.52215 R23 4.65406 -0.00008 0.00000 -0.00332 -0.00332 4.65074 R24 4.52502 -0.00011 0.00000 -0.00296 -0.00297 4.52205 R25 5.24525 0.00003 0.00000 -0.00045 -0.00045 5.24480 R26 2.62535 -0.00008 0.00000 0.00023 0.00023 2.62559 R27 2.03295 0.00014 0.00000 0.00016 0.00016 2.03311 R28 2.03043 -0.00003 0.00000 -0.00019 -0.00019 2.03024 R29 2.62473 0.00004 0.00000 0.00042 0.00042 2.62515 R30 2.03333 -0.00002 0.00000 -0.00006 -0.00006 2.03327 R31 2.03304 0.00011 0.00000 0.00012 0.00012 2.03316 R32 2.03030 -0.00007 0.00000 -0.00013 -0.00013 2.03017 A1 2.07488 -0.00005 0.00000 0.00044 0.00044 2.07532 A2 2.07528 0.00005 0.00000 -0.00011 -0.00011 2.07516 A3 1.45773 0.00015 0.00000 0.00139 0.00139 1.45913 A4 2.21888 0.00012 0.00000 0.00137 0.00137 2.22026 A5 1.98641 0.00003 0.00000 -0.00002 -0.00002 1.98639 A6 2.29316 -0.00012 0.00000 -0.00133 -0.00133 2.29183 A7 1.52647 -0.00012 0.00000 -0.00159 -0.00159 1.52488 A8 1.49500 -0.00007 0.00000 -0.00063 -0.00063 1.49437 A9 1.43590 -0.00006 0.00000 -0.00047 -0.00047 1.43543 A10 2.14256 -0.00006 0.00000 -0.00057 -0.00057 2.14199 A11 0.85193 -0.00001 0.00000 0.00001 0.00001 0.85195 A12 0.86069 -0.00002 0.00000 -0.00022 -0.00022 0.86047 A13 0.76066 0.00002 0.00000 0.00020 0.00020 0.76086 A14 2.10767 -0.00020 0.00000 -0.00133 -0.00133 2.10633 A15 2.06076 0.00008 0.00000 0.00043 0.00043 2.06119 A16 1.68395 -0.00017 0.00000 -0.00142 -0.00142 1.68253 A17 1.87049 -0.00014 0.00000 -0.00130 -0.00130 1.86919 A18 2.06072 0.00009 0.00000 0.00041 0.00041 2.06112 A19 1.68438 -0.00017 0.00000 -0.00162 -0.00162 1.68276 A20 1.87175 -0.00015 0.00000 -0.00167 -0.00167 1.87008 A21 1.90496 0.00007 0.00000 0.00078 0.00078 1.90573 A22 1.51014 0.00008 0.00000 0.00083 0.00083 1.51097 A23 1.90548 0.00006 0.00000 0.00080 0.00080 1.90627 A24 1.51053 0.00009 0.00000 0.00093 0.00094 1.51146 A25 0.93796 -0.00011 0.00000 -0.00074 -0.00074 0.93722 A26 1.04073 -0.00010 0.00000 -0.00070 -0.00070 1.04003 A27 1.04034 -0.00008 0.00000 -0.00055 -0.00055 1.03979 A28 0.95924 -0.00006 0.00000 -0.00049 -0.00049 0.95875 A29 2.07435 -0.00005 0.00000 0.00054 0.00054 2.07490 A30 2.07416 0.00012 0.00000 0.00019 0.00019 2.07435 A31 1.45712 0.00019 0.00000 0.00164 0.00164 1.45876 A32 2.21662 0.00016 0.00000 0.00187 0.00187 2.21849 A33 1.98601 0.00000 0.00000 0.00014 0.00014 1.98615 A34 2.29666 -0.00019 0.00000 -0.00201 -0.00202 2.29464 A35 1.52966 -0.00017 0.00000 -0.00238 -0.00238 1.52728 A36 1.49935 -0.00015 0.00000 -0.00145 -0.00145 1.49790 A37 1.43876 -0.00013 0.00000 -0.00119 -0.00119 1.43757 A38 2.14358 -0.00009 0.00000 -0.00093 -0.00093 2.14265 A39 0.85109 -0.00002 0.00000 0.00023 0.00023 0.85133 A40 0.85998 -0.00001 0.00000 0.00002 0.00002 0.86000 A41 0.75929 0.00004 0.00000 0.00058 0.00058 0.75987 A42 0.85108 -0.00002 0.00000 0.00023 0.00023 0.85131 A43 0.85997 -0.00001 0.00000 0.00002 0.00002 0.85999 A44 1.45708 0.00019 0.00000 0.00164 0.00165 1.45873 A45 2.29658 -0.00019 0.00000 -0.00201 -0.00201 2.29457 A46 0.75929 0.00004 0.00000 0.00058 0.00058 0.75987 A47 2.21656 0.00016 0.00000 0.00188 0.00188 2.21844 A48 1.52961 -0.00017 0.00000 -0.00237 -0.00237 1.52723 A49 1.43884 -0.00013 0.00000 -0.00120 -0.00120 1.43764 A50 1.49928 -0.00015 0.00000 -0.00144 -0.00144 1.49783 A51 2.14365 -0.00009 0.00000 -0.00093 -0.00093 2.14272 A52 2.07436 -0.00005 0.00000 0.00054 0.00054 2.07490 A53 2.07416 0.00012 0.00000 0.00019 0.00019 2.07435 A54 1.98603 0.00000 0.00000 0.00014 0.00014 1.98616 A55 0.93798 -0.00011 0.00000 -0.00074 -0.00074 0.93724 A56 1.04038 -0.00008 0.00000 -0.00055 -0.00055 1.03983 A57 1.68442 -0.00017 0.00000 -0.00162 -0.00162 1.68280 A58 1.90532 0.00007 0.00000 0.00081 0.00081 1.90613 A59 1.04078 -0.00010 0.00000 -0.00070 -0.00070 1.04008 A60 0.95930 -0.00006 0.00000 -0.00049 -0.00049 0.95881 A61 1.87184 -0.00015 0.00000 -0.00167 -0.00167 1.87016 A62 1.51034 0.00009 0.00000 0.00095 0.00095 1.51129 A63 1.68401 -0.00018 0.00000 -0.00143 -0.00143 1.68258 A64 1.90480 0.00007 0.00000 0.00079 0.00079 1.90559 A65 1.87058 -0.00014 0.00000 -0.00131 -0.00131 1.86926 A66 1.50996 0.00009 0.00000 0.00084 0.00084 1.51081 A67 2.10768 -0.00020 0.00000 -0.00134 -0.00134 2.10634 A68 2.06070 0.00009 0.00000 0.00041 0.00041 2.06111 A69 2.06074 0.00008 0.00000 0.00043 0.00043 2.06118 A70 0.85191 -0.00001 0.00000 0.00002 0.00002 0.85193 A71 0.86069 -0.00002 0.00000 -0.00022 -0.00022 0.86047 A72 1.45768 0.00015 0.00000 0.00140 0.00140 1.45909 A73 2.29301 -0.00012 0.00000 -0.00131 -0.00131 2.29170 A74 0.76065 0.00002 0.00000 0.00020 0.00020 0.76085 A75 2.21878 0.00012 0.00000 0.00139 0.00139 2.22017 A76 1.52637 -0.00011 0.00000 -0.00158 -0.00158 1.52479 A77 1.43609 -0.00006 0.00000 -0.00050 -0.00050 1.43559 A78 1.49485 -0.00007 0.00000 -0.00061 -0.00061 1.49424 A79 2.14278 -0.00006 0.00000 -0.00061 -0.00061 2.14217 A80 2.07486 -0.00005 0.00000 0.00045 0.00045 2.07531 A81 2.07528 0.00005 0.00000 -0.00012 -0.00012 2.07516 A82 1.98644 0.00003 0.00000 -0.00003 -0.00003 1.98641 D1 -3.10930 0.00016 0.00000 0.00215 0.00215 -3.10715 D2 -0.32155 0.00007 0.00000 0.00068 0.00068 -0.32087 D3 -2.34206 0.00007 0.00000 0.00050 0.00050 -2.34156 D4 -1.98538 0.00002 0.00000 0.00027 0.00027 -1.98511 D5 0.62168 0.00010 0.00000 0.00160 0.00160 0.62327 D6 -2.87376 0.00001 0.00000 0.00013 0.00013 -2.87363 D7 1.38891 0.00000 0.00000 -0.00005 -0.00005 1.38887 D8 1.74560 -0.00004 0.00000 -0.00028 -0.00028 1.74532 D9 -0.76689 0.00010 0.00000 0.00163 0.00163 -0.76526 D10 2.02086 0.00001 0.00000 0.00016 0.00016 2.02102 D11 0.00035 0.00000 0.00000 -0.00002 -0.00002 0.00034 D12 0.35704 -0.00004 0.00000 -0.00025 -0.00025 0.35679 D13 -1.17645 0.00004 0.00000 0.00137 0.00137 -1.17508 D14 1.61130 -0.00004 0.00000 -0.00010 -0.00010 1.61120 D15 -0.40921 -0.00005 0.00000 -0.00028 -0.00028 -0.40949 D16 -0.05253 -0.00010 0.00000 -0.00051 -0.00051 -0.05304 D17 0.39462 0.00001 0.00000 -0.00028 -0.00029 0.39433 D18 0.85320 0.00002 0.00000 -0.00022 -0.00022 0.85299 D19 -0.00068 -0.00001 0.00000 0.00003 0.00003 -0.00065 D20 2.14180 0.00004 0.00000 -0.00001 -0.00001 2.14179 D21 2.54523 0.00004 0.00000 0.00111 0.00111 2.54634 D22 3.00381 0.00005 0.00000 0.00118 0.00118 3.00499 D23 2.14993 0.00002 0.00000 0.00143 0.00143 2.15135 D24 -1.99078 0.00007 0.00000 0.00139 0.00139 -1.98939 D25 3.10073 -0.00001 0.00000 -0.00008 -0.00008 3.10065 D26 -2.72388 0.00000 0.00000 -0.00001 -0.00001 -2.72388 D27 2.70543 -0.00003 0.00000 0.00024 0.00024 2.70567 D28 -1.43528 0.00002 0.00000 0.00020 0.00020 -1.43508 D29 2.07337 -0.00005 0.00000 -0.00046 -0.00046 2.07291 D30 2.53195 -0.00005 0.00000 -0.00040 -0.00040 2.53156 D31 1.67807 -0.00007 0.00000 -0.00015 -0.00015 1.67793 D32 -2.46263 -0.00003 0.00000 -0.00019 -0.00019 -2.46282 D33 3.11270 -0.00022 0.00000 -0.00268 -0.00268 3.11002 D34 -0.62212 -0.00009 0.00000 -0.00105 -0.00105 -0.62317 D35 0.76668 -0.00009 0.00000 -0.00154 -0.00154 0.76514 D36 1.17749 -0.00005 0.00000 -0.00123 -0.00123 1.17626 D37 0.32494 -0.00012 0.00000 -0.00121 -0.00121 0.32373 D38 2.87331 0.00000 0.00000 0.00041 0.00041 2.87372 D39 -2.02108 0.00000 0.00000 -0.00008 -0.00008 -2.02116 D40 -1.61027 0.00005 0.00000 0.00023 0.00023 -1.61004 D41 2.34633 -0.00012 0.00000 -0.00115 -0.00115 2.34518 D42 -1.38848 0.00001 0.00000 0.00047 0.00047 -1.38801 D43 0.00031 0.00000 0.00000 -0.00002 -0.00002 0.00030 D44 0.41112 0.00005 0.00000 0.00029 0.00029 0.41142 D45 1.98992 -0.00007 0.00000 -0.00090 -0.00089 1.98903 D46 -1.74489 0.00006 0.00000 0.00073 0.00073 -1.74416 D47 -0.35610 0.00005 0.00000 0.00024 0.00024 -0.35586 D48 0.05471 0.00010 0.00000 0.00055 0.00055 0.05526 D49 -2.70427 -0.00001 0.00000 -0.00040 -0.00040 -2.70466 D50 -1.67808 0.00006 0.00000 0.00030 0.00030 -1.67778 D51 -0.00068 -0.00001 0.00000 0.00003 0.00003 -0.00065 D52 -2.15144 -0.00004 0.00000 -0.00146 -0.00146 -2.15289 D53 1.43673 -0.00003 0.00000 -0.00047 -0.00047 1.43626 D54 2.46291 0.00003 0.00000 0.00023 0.00023 2.46314 D55 -2.14287 -0.00004 0.00000 -0.00004 -0.00004 -2.14291 D56 1.98956 -0.00007 0.00000 -0.00153 -0.00153 1.98802 D57 -3.09818 -0.00003 0.00000 -0.00016 -0.00016 -3.09834 D58 -2.07199 0.00004 0.00000 0.00054 0.00054 -2.07145 D59 -0.39459 -0.00003 0.00000 0.00027 0.00027 -0.39432 D60 -2.54535 -0.00006 0.00000 -0.00122 -0.00122 -2.54657 D61 2.72649 -0.00003 0.00000 -0.00020 -0.00020 2.72629 D62 -2.53051 0.00004 0.00000 0.00050 0.00050 -2.53001 D63 -0.85311 -0.00003 0.00000 0.00023 0.00023 -0.85288 D64 -3.00387 -0.00006 0.00000 -0.00126 -0.00126 -3.00513 D65 2.70542 -0.00003 0.00000 0.00025 0.00025 2.70567 D66 1.67806 -0.00007 0.00000 -0.00013 -0.00013 1.67793 D67 -0.00061 -0.00001 0.00000 0.00003 0.00003 -0.00058 D68 2.14986 0.00002 0.00000 0.00145 0.00145 2.15132 D69 -1.43523 0.00002 0.00000 0.00021 0.00021 -1.43502 D70 -2.46259 -0.00003 0.00000 -0.00018 -0.00018 -2.46277 D71 2.14193 0.00004 0.00000 -0.00001 -0.00002 2.14192 D72 -1.99078 0.00007 0.00000 0.00141 0.00141 -1.98937 D73 3.10069 -0.00001 0.00000 -0.00006 -0.00006 3.10062 D74 2.07332 -0.00005 0.00000 -0.00045 -0.00045 2.07288 D75 0.39466 0.00001 0.00000 -0.00029 -0.00029 0.39438 D76 2.54513 0.00004 0.00000 0.00114 0.00114 2.54627 D77 -2.72392 0.00000 0.00000 0.00001 0.00001 -2.72391 D78 2.53191 -0.00005 0.00000 -0.00038 -0.00038 2.53153 D79 0.85324 0.00002 0.00000 -0.00022 -0.00022 0.85303 D80 3.00371 0.00005 0.00000 0.00121 0.00121 3.00492 D81 0.90489 -0.00005 0.00000 -0.00038 -0.00038 0.90451 D82 -0.90494 0.00005 0.00000 0.00039 0.00039 -0.90455 D83 -0.39455 -0.00003 0.00000 0.00027 0.00027 -0.39428 D84 -0.85309 -0.00003 0.00000 0.00023 0.00023 -0.85285 D85 -0.00061 -0.00001 0.00000 0.00003 0.00003 -0.00058 D86 -2.14275 -0.00004 0.00000 -0.00005 -0.00005 -2.14279 D87 -2.54536 -0.00006 0.00000 -0.00122 -0.00122 -2.54658 D88 -3.00390 -0.00006 0.00000 -0.00125 -0.00125 -3.00515 D89 -2.15142 -0.00004 0.00000 -0.00146 -0.00145 -2.15287 D90 1.98962 -0.00007 0.00000 -0.00153 -0.00153 1.98809 D91 -3.09817 -0.00003 0.00000 -0.00016 -0.00016 -3.09833 D92 2.72647 -0.00003 0.00000 -0.00019 -0.00019 2.72628 D93 -2.70423 -0.00001 0.00000 -0.00039 -0.00039 -2.70463 D94 1.43681 -0.00003 0.00000 -0.00047 -0.00047 1.43634 D95 -2.07199 0.00004 0.00000 0.00054 0.00054 -2.07145 D96 -2.53053 0.00004 0.00000 0.00051 0.00051 -2.53002 D97 -1.67805 0.00006 0.00000 0.00030 0.00030 -1.67774 D98 2.46300 0.00003 0.00000 0.00023 0.00023 2.46322 D99 2.02668 0.00007 0.00000 0.00092 0.00093 2.02760 D100 -2.02667 -0.00007 0.00000 -0.00092 -0.00093 -2.02759 D101 0.00035 0.00000 0.00000 -0.00002 -0.00002 0.00034 D102 -0.35608 0.00005 0.00000 0.00025 0.00024 -0.35583 D103 0.76680 -0.00009 0.00000 -0.00156 -0.00156 0.76525 D104 -2.02087 0.00000 0.00000 -0.00009 -0.00009 -2.02096 D105 0.41117 0.00005 0.00000 0.00029 0.00029 0.41146 D106 0.05474 0.00010 0.00000 0.00055 0.00055 0.05530 D107 1.17762 -0.00005 0.00000 -0.00125 -0.00125 1.17637 D108 -1.61005 0.00005 0.00000 0.00022 0.00022 -1.60984 D109 2.34626 -0.00012 0.00000 -0.00114 -0.00114 2.34512 D110 1.98983 -0.00007 0.00000 -0.00088 -0.00088 1.98895 D111 3.11271 -0.00022 0.00000 -0.00268 -0.00268 3.11003 D112 0.32503 -0.00013 0.00000 -0.00121 -0.00121 0.32382 D113 -1.38849 0.00001 0.00000 0.00047 0.00047 -1.38802 D114 -1.74492 0.00006 0.00000 0.00073 0.00073 -1.74419 D115 -0.62205 -0.00009 0.00000 -0.00107 -0.00107 -0.62311 D116 2.87347 0.00000 0.00000 0.00040 0.00040 2.87386 D117 0.00031 0.00000 0.00000 -0.00002 -0.00002 0.00030 D118 -0.40928 -0.00005 0.00000 -0.00027 -0.00027 -0.40955 D119 -2.34188 0.00007 0.00000 0.00046 0.00046 -2.34141 D120 1.38905 0.00000 0.00000 -0.00008 -0.00008 1.38898 D121 0.35700 -0.00004 0.00000 -0.00025 -0.00025 0.35676 D122 -0.05259 -0.00010 0.00000 -0.00050 -0.00050 -0.05309 D123 -1.98519 0.00002 0.00000 0.00023 0.00023 -1.98496 D124 1.74574 -0.00004 0.00000 -0.00031 -0.00031 1.74543 D125 -0.76700 0.00010 0.00000 0.00164 0.00164 -0.76536 D126 -1.17660 0.00005 0.00000 0.00139 0.00138 -1.17521 D127 -3.10919 0.00016 0.00000 0.00212 0.00212 -3.10707 D128 0.62174 0.00010 0.00000 0.00158 0.00158 0.62332 D129 2.02066 0.00001 0.00000 0.00017 0.00017 2.02084 D130 1.61107 -0.00004 0.00000 -0.00008 -0.00008 1.61098 D131 -0.32153 0.00007 0.00000 0.00065 0.00065 -0.32088 D132 -2.87378 0.00001 0.00000 0.00011 0.00011 -2.87367 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.003973 0.001800 NO RMS Displacement 0.000678 0.001200 YES Predicted change in Energy=-9.365969D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980356 1.207667 0.235255 2 6 0 1.402448 0.000687 -0.307727 3 1 0 1.297376 2.125518 -0.228003 4 1 0 0.850328 1.281122 1.299146 5 6 0 0.982314 -1.206897 0.236035 6 1 0 1.768755 0.000669 -1.319412 7 1 0 1.303283 -2.124262 -0.225408 8 1 0 0.852554 -1.279099 1.300082 9 6 0 -0.980868 -1.208077 -0.236084 10 6 0 -1.402416 -0.001035 0.307774 11 1 0 -1.300669 -2.125858 0.225342 12 1 0 -0.851084 -1.280059 -1.300142 13 6 0 -0.981863 1.206488 -0.235189 14 1 0 -1.768538 -0.001549 1.319528 15 1 0 -1.299903 2.123921 0.228198 16 1 0 -0.852076 1.280164 -1.299094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389170 0.000000 3 H 1.075900 2.128921 0.000000 4 H 1.074322 2.127532 1.801400 0.000000 5 C 2.414565 1.389405 3.379288 2.708849 0.000000 6 H 2.120238 1.075959 2.434822 3.056128 2.120405 7 H 3.379090 2.128854 4.249786 3.758468 1.075877 8 H 2.708173 2.127272 3.758235 2.560223 1.074359 9 C 3.147122 2.673282 4.037737 3.450554 2.019154 10 C 2.672793 2.871603 3.478241 2.775176 2.673235 11 H 4.039253 3.480401 5.002955 4.169815 2.461019 12 H 3.449696 2.775537 4.166932 4.026258 2.393020 13 C 2.017826 2.672855 2.457559 2.390958 3.147137 14 H 3.192846 3.564142 4.039690 2.916182 3.192806 15 H 2.457468 3.478223 2.637040 2.545729 4.037688 16 H 2.391085 2.775382 2.545978 3.106289 3.450663 6 7 8 9 10 6 H 0.000000 7 H 2.434922 0.000000 8 H 3.055975 1.801271 0.000000 9 C 3.192975 2.461068 2.392966 0.000000 10 C 3.564275 3.480400 2.775430 1.389401 0.000000 11 H 4.041008 2.642677 2.551163 1.075876 2.128854 12 H 2.916194 2.551280 3.108625 1.074358 2.127267 13 C 3.193029 4.039293 3.449679 2.414565 1.389167 14 H 4.413213 4.040894 2.915928 2.120392 1.075961 15 H 4.039796 5.002939 4.166840 3.379282 2.128915 16 H 2.916552 4.169951 4.026327 2.708859 2.127526 11 12 13 14 15 11 H 0.000000 12 H 1.801279 0.000000 13 C 3.379091 2.708163 0.000000 14 H 2.434919 3.055975 2.120226 0.000000 15 H 4.249780 3.758237 1.075900 2.434798 0.000000 16 H 3.758473 2.560223 1.074321 3.056120 1.801415 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.975827 -1.207287 -0.255851 2 6 0 1.408630 -0.000068 0.278093 3 1 0 1.303040 -2.124957 0.200628 4 1 0 0.823429 -1.280836 -1.316763 5 6 0 0.976473 1.207278 -0.256702 6 1 0 1.796193 0.000170 1.281827 7 1 0 1.306611 2.124826 0.197858 8 1 0 0.824261 1.279386 -1.317776 9 6 0 -0.976315 1.207416 0.256718 10 6 0 -1.408592 0.000136 -0.278114 11 1 0 -1.306269 2.125015 -0.197872 12 1 0 -0.824156 1.279493 1.317802 13 6 0 -0.976033 -1.207149 0.255874 14 1 0 -1.795972 0.000430 -1.281921 15 1 0 -1.303283 -2.124763 -0.200692 16 1 0 -0.823797 -1.280730 1.316805 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5848461 4.0450416 2.4743313 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8249182007 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619303916 A.U. after 8 cycles Convg = 0.6736D-08 -V/T = 2.0017 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 0.000106839 -0.000313116 0.000164525 2 6 0.000808220 -0.000152346 -0.000307707 3 1 -0.000237842 0.000142219 -0.000073219 4 1 0.000062215 -0.000026332 -0.000031894 5 6 0.000263091 0.000554395 0.000173247 6 1 0.000225655 0.000000496 0.000100460 7 1 -0.000432237 -0.000190909 -0.000161466 8 1 -0.000053460 -0.000014122 -0.000060691 9 6 -0.000260271 0.000553411 -0.000172635 10 6 -0.000811700 -0.000152652 0.000309730 11 1 0.000431009 -0.000190354 0.000160443 12 1 0.000054383 -0.000014648 0.000060126 13 6 -0.000104570 -0.000313222 -0.000159617 14 1 -0.000229450 -0.000000100 -0.000101925 15 1 0.000233387 0.000142339 0.000069173 16 1 -0.000055269 -0.000025059 0.000031450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000811700 RMS 0.000267599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000158632 RMS 0.000062468 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 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02254 0.01211 0.01740 0.01882 0.02022 Eigenvalues --- 0.02174 0.02391 0.03235 0.03698 0.03973 Eigenvalues --- 0.04007 0.04188 0.04210 0.04476 0.04951 Eigenvalues --- 0.04954 0.05182 0.05321 0.05787 0.05967 Eigenvalues --- 0.06123 0.06820 0.06840 0.09630 0.10117 Eigenvalues --- 0.10275 0.10505 0.11436 0.24786 0.24839 Eigenvalues --- 0.25026 0.25940 0.26924 0.27525 0.27757 Eigenvalues --- 0.28209 0.31363 0.32352 0.32710 0.33176 Eigenvalues --- 0.36483 0.36485 Eigenvectors required to have negative eigenvalues: R5 R19 R14 R6 R23 1 0.32512 -0.30111 0.24813 0.24810 -0.21993 R21 R7 R16 R22 R24 1 -0.21993 0.17546 0.17526 -0.14322 -0.14318 RFO step: Lambda0=4.741733691D-08 Lambda=-3.29680074D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00163080 RMS(Int)= 0.00000693 Iteration 2 RMS(Cart)= 0.00000384 RMS(Int)= 0.00000427 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62515 -0.00002 0.00000 0.00039 0.00038 2.62553 R2 2.03316 0.00007 0.00000 0.00020 0.00020 2.03336 R3 2.03017 -0.00005 0.00000 -0.00020 -0.00020 2.02998 R4 5.05085 0.00016 0.00000 0.00699 0.00699 5.05784 R5 3.81314 0.00007 0.00000 0.00266 0.00266 3.81580 R6 4.64394 -0.00001 0.00000 -0.00198 -0.00199 4.64195 R7 4.51850 -0.00002 0.00000 -0.00033 -0.00034 4.51816 R8 2.62560 -0.00011 0.00000 -0.00012 -0.00012 2.62547 R9 2.03327 -0.00002 0.00000 -0.00016 -0.00016 2.03311 R10 5.05177 0.00012 0.00000 0.00571 0.00572 5.05749 R11 5.24500 0.00002 0.00000 0.00036 0.00036 5.24536 R12 5.05096 0.00016 0.00000 0.00691 0.00692 5.05788 R13 5.24471 0.00005 0.00000 0.00321 0.00322 5.24793 R14 4.64411 -0.00001 0.00000 -0.00206 -0.00207 4.64204 R15 5.24432 0.00005 0.00000 0.00345 0.00346 5.24778 R16 4.51826 -0.00002 0.00000 -0.00020 -0.00020 4.51805 R17 2.03311 0.00009 0.00000 0.00021 0.00021 2.03332 R18 2.03024 -0.00002 0.00000 -0.00032 -0.00032 2.02993 R19 3.81565 0.00007 0.00000 0.00068 0.00068 3.81633 R20 5.05168 0.00012 0.00000 0.00574 0.00575 5.05743 R21 4.65065 -0.00006 0.00000 -0.00706 -0.00707 4.64359 R22 4.52215 -0.00005 0.00000 -0.00410 -0.00410 4.51805 R23 4.65074 -0.00006 0.00000 -0.00709 -0.00710 4.64365 R24 4.52205 -0.00005 0.00000 -0.00408 -0.00409 4.51796 R25 5.24480 0.00002 0.00000 0.00041 0.00041 5.24521 R26 2.62559 -0.00011 0.00000 -0.00012 -0.00012 2.62547 R27 2.03311 0.00009 0.00000 0.00021 0.00021 2.03332 R28 2.03024 -0.00002 0.00000 -0.00032 -0.00032 2.02993 R29 2.62515 -0.00002 0.00000 0.00039 0.00038 2.62553 R30 2.03327 -0.00002 0.00000 -0.00016 -0.00016 2.03311 R31 2.03316 0.00006 0.00000 0.00020 0.00020 2.03336 R32 2.03017 -0.00005 0.00000 -0.00020 -0.00020 2.02998 A1 2.07532 -0.00003 0.00000 0.00130 0.00131 2.07663 A2 2.07516 0.00004 0.00000 -0.00028 -0.00029 2.07488 A3 1.45913 0.00011 0.00000 0.00313 0.00313 1.46226 A4 2.22026 0.00008 0.00000 0.00280 0.00280 2.22306 A5 1.98639 0.00002 0.00000 -0.00002 -0.00003 1.98636 A6 2.29183 -0.00009 0.00000 -0.00374 -0.00375 2.28808 A7 1.52488 -0.00008 0.00000 -0.00418 -0.00418 1.52069 A8 1.49437 -0.00005 0.00000 -0.00169 -0.00169 1.49268 A9 1.43543 -0.00003 0.00000 -0.00069 -0.00069 1.43474 A10 2.14199 -0.00004 0.00000 -0.00126 -0.00126 2.14073 A11 0.85195 -0.00002 0.00000 -0.00017 -0.00017 0.85178 A12 0.86047 -0.00002 0.00000 -0.00086 -0.00087 0.85960 A13 0.76086 0.00001 0.00000 0.00021 0.00021 0.76106 A14 2.10633 -0.00014 0.00000 -0.00302 -0.00303 2.10330 A15 2.06119 0.00006 0.00000 0.00115 0.00116 2.06235 A16 1.68253 -0.00013 0.00000 -0.00320 -0.00320 1.67933 A17 1.86919 -0.00010 0.00000 -0.00299 -0.00299 1.86619 A18 2.06112 0.00007 0.00000 0.00114 0.00114 2.06227 A19 1.68276 -0.00012 0.00000 -0.00358 -0.00358 1.67918 A20 1.87008 -0.00011 0.00000 -0.00373 -0.00374 1.86635 A21 1.90573 0.00006 0.00000 0.00223 0.00224 1.90797 A22 1.51097 0.00006 0.00000 0.00244 0.00244 1.51342 A23 1.90627 0.00005 0.00000 0.00225 0.00226 1.90853 A24 1.51146 0.00007 0.00000 0.00263 0.00264 1.51410 A25 0.93722 -0.00009 0.00000 -0.00209 -0.00209 0.93513 A26 1.04003 -0.00008 0.00000 -0.00207 -0.00207 1.03796 A27 1.03979 -0.00007 0.00000 -0.00173 -0.00174 1.03805 A28 0.95875 -0.00006 0.00000 -0.00167 -0.00168 0.95707 A29 2.07490 -0.00003 0.00000 0.00168 0.00169 2.07659 A30 2.07435 0.00009 0.00000 0.00044 0.00044 2.07478 A31 1.45876 0.00014 0.00000 0.00366 0.00366 1.46242 A32 2.21849 0.00011 0.00000 0.00394 0.00394 2.22243 A33 1.98615 -0.00001 0.00000 0.00040 0.00038 1.98653 A34 2.29464 -0.00015 0.00000 -0.00574 -0.00574 2.28890 A35 1.52728 -0.00013 0.00000 -0.00637 -0.00637 1.52090 A36 1.49790 -0.00011 0.00000 -0.00393 -0.00393 1.49397 A37 1.43757 -0.00008 0.00000 -0.00235 -0.00235 1.43522 A38 2.14265 -0.00006 0.00000 -0.00207 -0.00207 2.14058 A39 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-0.00360 1.67920 A58 1.90613 0.00005 0.00000 0.00229 0.00229 1.90842 A59 1.04008 -0.00009 0.00000 -0.00208 -0.00208 1.03800 A60 0.95881 -0.00006 0.00000 -0.00168 -0.00168 0.95713 A61 1.87016 -0.00011 0.00000 -0.00376 -0.00376 1.86640 A62 1.51129 0.00007 0.00000 0.00269 0.00269 1.51398 A63 1.68258 -0.00013 0.00000 -0.00323 -0.00323 1.67935 A64 1.90559 0.00006 0.00000 0.00227 0.00227 1.90786 A65 1.86926 -0.00010 0.00000 -0.00302 -0.00303 1.86624 A66 1.51081 0.00006 0.00000 0.00248 0.00248 1.51329 A67 2.10634 -0.00014 0.00000 -0.00304 -0.00305 2.10330 A68 2.06111 0.00007 0.00000 0.00115 0.00115 2.06226 A69 2.06118 0.00006 0.00000 0.00117 0.00117 2.06234 A70 0.85193 -0.00002 0.00000 -0.00016 -0.00016 0.85176 A71 0.86047 -0.00002 0.00000 -0.00086 -0.00086 0.85961 A72 1.45909 0.00011 0.00000 0.00316 0.00316 1.46225 A73 2.29170 -0.00009 0.00000 -0.00368 -0.00368 2.28802 A74 0.76085 0.00001 0.00000 0.00021 0.00021 0.76106 A75 2.22017 0.00008 0.00000 0.00285 0.00285 2.22302 A76 1.52479 -0.00008 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-0.00056 -0.00056 1.67736 D32 -2.46282 -0.00002 0.00000 -0.00021 -0.00021 -2.46303 D33 3.11002 -0.00016 0.00000 -0.00670 -0.00669 3.10333 D34 -0.62317 -0.00006 0.00000 -0.00202 -0.00201 -0.62518 D35 0.76514 -0.00005 0.00000 -0.00285 -0.00285 0.76229 D36 1.17626 -0.00003 0.00000 -0.00212 -0.00211 1.17414 D37 0.32373 -0.00011 0.00000 -0.00468 -0.00468 0.31905 D38 2.87372 -0.00001 0.00000 0.00000 0.00000 2.87373 D39 -2.02116 0.00000 0.00000 -0.00083 -0.00084 -2.02199 D40 -1.61004 0.00002 0.00000 -0.00010 -0.00010 -1.61014 D41 2.34518 -0.00010 0.00000 -0.00387 -0.00387 2.34132 D42 -1.38801 -0.00001 0.00000 0.00082 0.00082 -1.38719 D43 0.00030 0.00000 0.00000 -0.00002 -0.00002 0.00028 D44 0.41142 0.00003 0.00000 0.00071 0.00072 0.41214 D45 1.98903 -0.00006 0.00000 -0.00325 -0.00325 1.98578 D46 -1.74416 0.00003 0.00000 0.00144 0.00143 -1.74273 D47 -0.35586 0.00004 0.00000 0.00060 0.00060 -0.35526 D48 0.05526 0.00007 0.00000 0.00133 0.00133 0.05660 D49 -2.70466 0.00000 0.00000 -0.00071 -0.00071 -2.70537 D50 -1.67778 0.00004 0.00000 0.00084 0.00084 -1.67694 D51 -0.00065 -0.00001 0.00000 0.00005 0.00005 -0.00059 D52 -2.15289 -0.00003 0.00000 -0.00337 -0.00336 -2.15625 D53 1.43626 -0.00003 0.00000 -0.00124 -0.00124 1.43502 D54 2.46314 0.00002 0.00000 0.00031 0.00031 2.46345 D55 -2.14291 -0.00003 0.00000 -0.00048 -0.00048 -2.14339 D56 1.98802 -0.00005 0.00000 -0.00390 -0.00389 1.98414 D57 -3.09834 -0.00002 0.00000 -0.00039 -0.00039 -3.09873 D58 -2.07145 0.00003 0.00000 0.00116 0.00116 -2.07030 D59 -0.39432 -0.00002 0.00000 0.00037 0.00037 -0.39395 D60 -2.54657 -0.00005 0.00000 -0.00305 -0.00304 -2.54961 D61 2.72629 -0.00003 0.00000 -0.00056 -0.00057 2.72572 D62 -2.53001 0.00002 0.00000 0.00098 0.00098 -2.52903 D63 -0.85288 -0.00003 0.00000 0.00020 0.00020 -0.85269 D64 -3.00513 -0.00006 0.00000 -0.00322 -0.00322 -3.00835 D65 2.70567 -0.00002 0.00000 0.00027 0.00028 2.70595 D66 1.67793 -0.00005 0.00000 -0.00053 -0.00053 1.67740 D67 -0.00058 -0.00001 0.00000 0.00004 0.00004 -0.00054 D68 2.15132 0.00002 0.00000 0.00335 0.00335 2.15467 D69 -1.43502 0.00001 0.00000 0.00061 0.00061 -1.43441 D70 -2.46277 -0.00002 0.00000 -0.00019 -0.00019 -2.46296 D71 2.14192 0.00003 0.00000 0.00038 0.00038 2.14230 D72 -1.98937 0.00005 0.00000 0.00370 0.00369 -1.98568 D73 3.10062 0.00000 0.00000 -0.00019 -0.00019 3.10043 D74 2.07288 -0.00004 0.00000 -0.00100 -0.00100 2.07188 D75 0.39438 0.00001 0.00000 -0.00043 -0.00043 0.39395 D76 2.54627 0.00003 0.00000 0.00289 0.00288 2.54915 D77 -2.72391 0.00001 0.00000 0.00003 0.00003 -2.72388 D78 2.53153 -0.00003 0.00000 -0.00077 -0.00077 2.53076 D79 0.85303 0.00002 0.00000 -0.00020 -0.00020 0.85282 D80 3.00492 0.00004 0.00000 0.00311 0.00311 3.00803 D81 0.90451 -0.00003 0.00000 -0.00089 -0.00089 0.90362 D82 -0.90455 0.00004 0.00000 0.00091 0.00091 -0.90365 D83 -0.39428 -0.00002 0.00000 0.00036 0.00037 -0.39392 D84 -0.85285 -0.00003 0.00000 0.00020 0.00020 -0.85265 D85 -0.00058 -0.00001 0.00000 0.00004 0.00004 -0.00054 D86 -2.14279 -0.00003 0.00000 -0.00051 -0.00050 -2.14330 D87 -2.54658 -0.00005 0.00000 -0.00303 -0.00302 -2.54960 D88 -3.00515 -0.00006 0.00000 -0.00320 -0.00319 -3.00834 D89 -2.15287 -0.00003 0.00000 -0.00336 -0.00335 -2.15623 D90 1.98809 -0.00005 0.00000 -0.00390 -0.00389 1.98420 D91 -3.09833 -0.00002 0.00000 -0.00038 -0.00038 -3.09871 D92 2.72628 -0.00003 0.00000 -0.00055 -0.00055 2.72574 D93 -2.70463 0.00000 0.00000 -0.00071 -0.00071 -2.70534 D94 1.43634 -0.00003 0.00000 -0.00125 -0.00125 1.43509 D95 -2.07145 0.00003 0.00000 0.00116 0.00116 -2.07029 D96 -2.53002 0.00002 0.00000 0.00100 0.00100 -2.52902 D97 -1.67774 0.00004 0.00000 0.00083 0.00083 -1.67691 D98 2.46322 0.00002 0.00000 0.00029 0.00029 2.46352 D99 2.02760 0.00005 0.00000 0.00214 0.00214 2.02974 D100 -2.02759 -0.00005 0.00000 -0.00214 -0.00214 -2.02974 D101 0.00034 0.00000 0.00000 -0.00003 -0.00003 0.00031 D102 -0.35583 0.00004 0.00000 0.00061 0.00060 -0.35523 D103 0.76525 -0.00006 0.00000 -0.00289 -0.00289 0.76236 D104 -2.02096 0.00000 0.00000 -0.00088 -0.00088 -2.02184 D105 0.41146 0.00003 0.00000 0.00070 0.00070 0.41217 D106 0.05530 0.00007 0.00000 0.00134 0.00133 0.05663 D107 1.17637 -0.00003 0.00000 -0.00216 -0.00216 1.17421 D108 -1.60984 0.00002 0.00000 -0.00015 -0.00015 -1.60999 D109 2.34512 -0.00010 0.00000 -0.00384 -0.00384 2.34128 D110 1.98895 -0.00006 0.00000 -0.00321 -0.00321 1.98574 D111 3.11003 -0.00016 0.00000 -0.00671 -0.00670 3.10333 D112 0.32382 -0.00011 0.00000 -0.00469 -0.00469 0.31913 D113 -1.38802 -0.00001 0.00000 0.00081 0.00082 -1.38721 D114 -1.74419 0.00003 0.00000 0.00145 0.00145 -1.74274 D115 -0.62311 -0.00006 0.00000 -0.00205 -0.00205 -0.62516 D116 2.87386 -0.00001 0.00000 -0.00004 -0.00004 2.87383 D117 0.00030 0.00000 0.00000 -0.00002 -0.00002 0.00028 D118 -0.40955 -0.00003 0.00000 -0.00068 -0.00068 -0.41023 D119 -2.34141 0.00006 0.00000 0.00182 0.00181 -2.33960 D120 1.38898 0.00001 0.00000 0.00002 0.00002 1.38900 D121 0.35676 -0.00003 0.00000 -0.00061 -0.00061 0.35615 D122 -0.05309 -0.00006 0.00000 -0.00127 -0.00127 -0.05436 D123 -1.98496 0.00002 0.00000 0.00123 0.00122 -1.98373 D124 1.74543 -0.00002 0.00000 -0.00057 -0.00057 1.74487 D125 -0.76536 0.00006 0.00000 0.00307 0.00306 -0.76230 D126 -1.17521 0.00003 0.00000 0.00241 0.00240 -1.17281 D127 -3.10707 0.00011 0.00000 0.00490 0.00490 -3.10218 D128 0.62332 0.00007 0.00000 0.00311 0.00310 0.62642 D129 2.02084 0.00001 0.00000 0.00105 0.00105 2.02189 D130 1.61098 -0.00002 0.00000 0.00039 0.00039 1.61138 D131 -0.32088 0.00006 0.00000 0.00289 0.00288 -0.31799 D132 -2.87367 0.00002 0.00000 0.00109 0.00109 -2.87258 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009956 0.001800 NO RMS Displacement 0.001632 0.001200 NO Predicted change in Energy=-1.647295D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981270 1.206845 0.234504 2 6 0 1.405995 0.000633 -0.308651 3 1 0 1.294685 2.126208 -0.228458 4 1 0 0.850696 1.279487 1.298279 5 6 0 0.982712 -1.205755 0.235155 6 1 0 1.773958 0.000529 -1.319645 7 1 0 1.298102 -2.124979 -0.226698 8 1 0 0.851134 -1.277530 1.298838 9 6 0 -0.981264 -1.206937 -0.235200 10 6 0 -1.405982 -0.001100 0.308705 11 1 0 -1.295498 -2.126577 0.226612 12 1 0 -0.849654 -1.278475 -1.298894 13 6 0 -0.982761 1.205654 -0.234415 14 1 0 -1.773806 -0.001710 1.319751 15 1 0 -1.297246 2.124618 0.228612 16 1 0 -0.852342 1.278490 -1.298195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389372 0.000000 3 H 1.076007 2.129998 0.000000 4 H 1.074218 2.127451 1.801385 0.000000 5 C 2.412601 1.389340 3.378497 2.706306 0.000000 6 H 2.121068 1.075875 2.436986 3.056415 2.120990 7 H 3.378482 2.129926 4.251189 3.757142 1.075989 8 H 2.705893 2.127343 3.756967 2.557017 1.074190 9 C 3.146189 2.676307 4.036068 3.448179 2.019514 10 C 2.676492 2.878948 3.479596 2.777005 2.676277 11 H 4.036760 3.479883 5.000231 4.166040 2.457280 12 H 3.446797 2.775725 4.163639 4.022396 2.390850 13 C 2.019234 2.676516 2.456464 2.390851 3.146184 14 H 3.198251 3.572510 4.042354 2.920606 3.197571 15 H 2.456416 3.479580 2.631923 2.544030 4.036042 16 H 2.390907 2.777085 2.544148 3.105160 3.448197 6 7 8 9 10 6 H 0.000000 7 H 2.436957 0.000000 8 H 3.056385 1.801446 0.000000 9 C 3.197694 2.457312 2.390802 0.000000 10 C 3.572611 3.479883 2.775645 1.389338 0.000000 11 H 4.041912 2.632917 2.545305 1.075988 2.129929 12 H 2.918840 2.545394 3.104979 1.074190 2.127337 13 C 3.198367 4.036770 3.446772 2.412591 1.389371 14 H 4.421883 4.041830 2.918640 2.120982 1.075876 15 H 4.042419 5.000221 4.163596 3.378494 2.130004 16 H 2.920804 4.166067 4.022393 2.706275 2.127439 11 12 13 14 15 11 H 0.000000 12 H 1.801450 0.000000 13 C 3.378478 2.705869 0.000000 14 H 2.436963 3.056385 2.121064 0.000000 15 H 4.251196 3.756948 1.076007 2.437000 0.000000 16 H 3.757113 2.556966 1.074217 3.056411 1.801392 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976560 -1.206307 -0.256349 2 6 0 1.412547 0.000193 0.277157 3 1 0 1.300837 -2.125456 0.199504 4 1 0 0.822283 -1.279064 -1.316938 5 6 0 0.976439 1.206293 -0.257067 6 1 0 1.803022 0.000561 1.279672 7 1 0 1.301486 2.125733 0.197606 8 1 0 0.821067 1.277953 -1.317543 9 6 0 -0.976531 1.206229 0.257079 10 6 0 -1.412529 0.000105 -0.277178 11 1 0 -1.301601 2.125654 -0.197606 12 1 0 -0.821219 1.277883 1.317564 13 6 0 -0.976497 -1.206362 0.256363 14 1 0 -1.802865 0.000450 -1.279748 15 1 0 -1.300666 -2.125541 -0.199505 16 1 0 -0.822282 -1.279083 1.316962 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904095 4.0359839 2.4721924 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7798982746 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619321193 A.U. after 10 cycles Convg = 0.8411D-08 -V/T = 2.0017 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 0.000047712 -0.000007970 0.000079319 2 6 -0.000228557 -0.000023784 -0.000100347 3 1 -0.000034127 0.000013294 0.000003746 4 1 0.000069753 -0.000019630 0.000035268 5 6 0.000130307 0.000074789 0.000101008 6 1 0.000131796 0.000003585 0.000046536 7 1 -0.000092704 -0.000035681 -0.000014235 8 1 0.000098579 -0.000005341 0.000053011 9 6 -0.000129468 0.000073964 -0.000100647 10 6 0.000229578 -0.000022939 0.000102346 11 1 0.000092041 -0.000035291 0.000013934 12 1 -0.000097066 -0.000006019 -0.000053131 13 6 -0.000046628 -0.000007346 -0.000078180 14 1 -0.000135804 0.000003588 -0.000048023 15 1 0.000032036 0.000012832 -0.000004673 16 1 -0.000067448 -0.000018052 -0.000035932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229578 RMS 0.000080240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050882 RMS 0.000012672 Search for a saddle point. Step number 7 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 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02237 0.00750 0.01741 0.01889 0.01926 Eigenvalues --- 0.02085 0.02397 0.03238 0.03700 0.03951 Eigenvalues --- 0.04002 0.04185 0.04197 0.04505 0.04948 Eigenvalues --- 0.04950 0.05173 0.05297 0.05787 0.05965 Eigenvalues --- 0.06120 0.06826 0.06851 0.09637 0.10117 Eigenvalues --- 0.10275 0.10506 0.11437 0.24815 0.24858 Eigenvalues --- 0.25052 0.25917 0.26949 0.27561 0.27764 Eigenvalues --- 0.28222 0.31365 0.32340 0.32721 0.33183 Eigenvalues --- 0.36483 0.36485 Eigenvectors required to have negative eigenvalues: R5 R19 R14 R6 R23 1 0.31584 -0.31091 0.24169 0.24165 -0.22564 R21 R7 R16 R22 R24 1 -0.22564 0.17003 0.16980 -0.14799 -0.14796 RFO step: Lambda0=1.356411605D-08 Lambda=-1.22872246D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024397 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62553 0.00000 0.00000 -0.00015 -0.00015 2.62538 R2 2.03336 0.00000 0.00000 0.00000 0.00000 2.03336 R3 2.02998 -0.00001 0.00000 0.00002 0.00002 2.02999 R4 5.05784 -0.00001 0.00000 0.00123 0.00123 5.05907 R5 3.81580 0.00001 0.00000 0.00226 0.00226 3.81806 R6 4.64195 0.00000 0.00000 0.00127 0.00127 4.64322 R7 4.51816 0.00003 0.00000 0.00201 0.00201 4.52017 R8 2.62547 -0.00002 0.00000 -0.00011 -0.00011 2.62536 R9 2.03311 0.00000 0.00000 0.00000 0.00000 2.03311 R10 5.05749 -0.00001 0.00000 0.00108 0.00108 5.05857 R11 5.24536 0.00001 0.00000 0.00128 0.00128 5.24664 R12 5.05788 -0.00001 0.00000 0.00123 0.00123 5.05911 R13 5.24793 0.00000 0.00000 0.00092 0.00092 5.24885 R14 4.64204 0.00000 0.00000 0.00125 0.00125 4.64330 R15 5.24778 0.00000 0.00000 0.00094 0.00094 5.24872 R16 4.51805 0.00003 0.00000 0.00203 0.00203 4.52008 R17 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R18 2.02993 0.00000 0.00000 0.00003 0.00003 2.02996 R19 3.81633 0.00002 0.00000 0.00187 0.00187 3.81820 R20 5.05743 -0.00001 0.00000 0.00109 0.00109 5.05852 R21 4.64359 -0.00001 0.00000 0.00050 0.00050 4.64408 R22 4.51805 0.00005 0.00000 0.00203 0.00203 4.52009 R23 4.64365 -0.00001 0.00000 0.00049 0.00049 4.64414 R24 4.51796 0.00005 0.00000 0.00204 0.00204 4.52001 R25 5.24521 0.00002 0.00000 0.00130 0.00130 5.24651 R26 2.62547 -0.00002 0.00000 -0.00011 -0.00011 2.62535 R27 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R28 2.02993 0.00000 0.00000 0.00003 0.00003 2.02996 R29 2.62553 0.00000 0.00000 -0.00015 -0.00015 2.62538 R30 2.03311 0.00000 0.00000 0.00000 0.00000 2.03311 R31 2.03336 0.00000 0.00000 0.00000 0.00000 2.03336 R32 2.02998 -0.00001 0.00000 0.00002 0.00002 2.02999 A1 2.07663 0.00001 0.00000 0.00024 0.00024 2.07688 A2 2.07488 -0.00001 0.00000 0.00005 0.00005 2.07492 A3 1.46226 -0.00001 0.00000 -0.00008 -0.00008 1.46218 A4 2.22306 -0.00001 0.00000 -0.00040 -0.00040 2.22266 A5 1.98636 0.00001 0.00000 0.00016 0.00016 1.98651 A6 2.28808 -0.00001 0.00000 -0.00061 -0.00061 2.28747 A7 1.52069 -0.00001 0.00000 -0.00049 -0.00049 1.52020 A8 1.49268 0.00000 0.00000 -0.00021 -0.00021 1.49247 A9 1.43474 0.00002 0.00000 0.00016 0.00016 1.43490 A10 2.14073 0.00001 0.00000 -0.00019 -0.00019 2.14054 A11 0.85178 0.00000 0.00000 -0.00020 -0.00020 0.85157 A12 0.85960 -0.00001 0.00000 -0.00031 -0.00031 0.85930 A13 0.76106 0.00000 0.00000 -0.00024 -0.00024 0.76083 A14 2.10330 0.00000 0.00000 -0.00006 -0.00006 2.10325 A15 2.06235 0.00000 0.00000 0.00020 0.00020 2.06255 A16 1.67933 0.00000 0.00000 0.00009 0.00009 1.67942 A17 1.86619 0.00000 0.00000 0.00008 0.00008 1.86628 A18 2.06227 0.00001 0.00000 0.00020 0.00020 2.06247 A19 1.67918 0.00001 0.00000 0.00002 0.00002 1.67920 A20 1.86635 0.00000 0.00000 0.00001 0.00001 1.86635 A21 1.90797 0.00001 0.00000 0.00037 0.00037 1.90834 A22 1.51342 0.00001 0.00000 0.00046 0.00046 1.51388 A23 1.90853 0.00001 0.00000 0.00035 0.00035 1.90888 A24 1.51410 0.00001 0.00000 0.00043 0.00043 1.51453 A25 0.93513 0.00000 0.00000 -0.00030 -0.00030 0.93483 A26 1.03796 -0.00001 0.00000 -0.00035 -0.00035 1.03761 A27 1.03805 -0.00001 0.00000 -0.00036 -0.00036 1.03769 A28 0.95707 -0.00001 0.00000 -0.00038 -0.00038 0.95669 A29 2.07659 0.00001 0.00000 0.00027 0.00027 2.07686 A30 2.07478 -0.00001 0.00000 0.00008 0.00008 2.07486 A31 1.46242 0.00000 0.00000 -0.00003 -0.00003 1.46238 A32 2.22243 0.00000 0.00000 -0.00021 -0.00021 2.22222 A33 1.98653 0.00000 0.00000 0.00008 0.00008 1.98661 A34 2.28890 -0.00002 0.00000 -0.00086 -0.00085 2.28805 A35 1.52090 -0.00003 0.00000 -0.00074 -0.00074 1.52016 A36 1.49397 -0.00001 0.00000 -0.00051 -0.00051 1.49346 A37 1.43522 0.00002 0.00000 0.00022 0.00022 1.43544 A38 2.14058 0.00001 0.00000 -0.00001 -0.00001 2.14056 A39 0.85167 0.00000 0.00000 -0.00011 -0.00011 0.85156 A40 0.85962 -0.00001 0.00000 -0.00027 -0.00027 0.85935 A41 0.76094 0.00000 0.00000 -0.00018 -0.00018 0.76076 A42 0.85166 0.00000 0.00000 -0.00011 -0.00011 0.85155 A43 0.85962 -0.00001 0.00000 -0.00027 -0.00027 0.85935 A44 1.46240 0.00000 0.00000 -0.00003 -0.00003 1.46237 A45 2.28886 -0.00002 0.00000 -0.00085 -0.00085 2.28800 A46 0.76094 0.00000 0.00000 -0.00018 -0.00018 0.76076 A47 2.22240 0.00000 0.00000 -0.00021 -0.00021 2.22219 A48 1.52087 -0.00003 0.00000 -0.00074 -0.00074 1.52013 A49 1.43528 0.00002 0.00000 0.00022 0.00022 1.43550 A50 1.49392 -0.00001 0.00000 -0.00051 -0.00051 1.49342 A51 2.14064 0.00001 0.00000 -0.00002 -0.00002 2.14062 A52 2.07659 0.00001 0.00000 0.00027 0.00027 2.07686 A53 2.07478 0.00000 0.00000 0.00008 0.00008 2.07486 A54 1.98653 0.00000 0.00000 0.00008 0.00008 1.98662 A55 0.93514 0.00000 0.00000 -0.00030 -0.00030 0.93484 A56 1.03808 -0.00001 0.00000 -0.00037 -0.00037 1.03772 A57 1.67920 0.00001 0.00000 0.00002 0.00002 1.67922 A58 1.90842 0.00001 0.00000 0.00036 0.00036 1.90878 A59 1.03800 -0.00001 0.00000 -0.00036 -0.00036 1.03764 A60 0.95713 -0.00001 0.00000 -0.00039 -0.00039 0.95674 A61 1.86640 0.00000 0.00000 0.00000 0.00000 1.86640 A62 1.51398 0.00001 0.00000 0.00044 0.00044 1.51442 A63 1.67935 0.00000 0.00000 0.00009 0.00009 1.67944 A64 1.90786 0.00001 0.00000 0.00038 0.00038 1.90824 A65 1.86624 0.00000 0.00000 0.00008 0.00008 1.86632 A66 1.51329 0.00001 0.00000 0.00047 0.00047 1.51377 A67 2.10330 0.00000 0.00000 -0.00006 -0.00006 2.10324 A68 2.06226 0.00001 0.00000 0.00020 0.00020 2.06246 A69 2.06234 0.00000 0.00000 0.00020 0.00020 2.06254 A70 0.85176 0.00000 0.00000 -0.00020 -0.00020 0.85156 A71 0.85961 -0.00001 0.00000 -0.00031 -0.00031 0.85930 A72 1.46225 -0.00001 0.00000 -0.00008 -0.00008 1.46217 A73 2.28802 -0.00001 0.00000 -0.00060 -0.00060 2.28742 A74 0.76106 0.00000 0.00000 -0.00024 -0.00024 0.76082 A75 2.22302 -0.00001 0.00000 -0.00039 -0.00039 2.22263 A76 1.52065 -0.00001 0.00000 -0.00048 -0.00048 1.52017 A77 1.43481 0.00002 0.00000 0.00015 0.00015 1.43496 A78 1.49261 0.00000 0.00000 -0.00019 -0.00019 1.49242 A79 2.14081 0.00001 0.00000 -0.00020 -0.00020 2.14060 A80 2.07664 0.00001 0.00000 0.00024 0.00024 2.07689 A81 2.07486 -0.00001 0.00000 0.00005 0.00005 2.07491 A82 1.98637 0.00001 0.00000 0.00015 0.00015 1.98652 D1 -3.10219 0.00000 0.00000 0.00013 0.00013 -3.10206 D2 -0.31793 0.00003 0.00000 0.00124 0.00124 -0.31668 D3 -2.33966 0.00001 0.00000 0.00067 0.00067 -2.33899 D4 -1.98378 0.00001 0.00000 0.00058 0.00058 -1.98321 D5 0.62643 -0.00001 0.00000 -0.00074 -0.00074 0.62569 D6 -2.87249 0.00003 0.00000 0.00037 0.00037 -2.87212 D7 1.38896 0.00001 0.00000 -0.00020 -0.00020 1.38876 D8 1.74484 0.00001 0.00000 -0.00029 -0.00029 1.74454 D9 -0.76223 -0.00001 0.00000 -0.00057 -0.00057 -0.76279 D10 2.02204 0.00002 0.00000 0.00055 0.00055 2.02259 D11 0.00031 0.00000 0.00000 -0.00002 -0.00002 0.00028 D12 0.35618 0.00000 0.00000 -0.00012 -0.00012 0.35606 D13 -1.17273 -0.00002 0.00000 -0.00072 -0.00072 -1.17346 D14 1.61153 0.00001 0.00000 0.00039 0.00039 1.61192 D15 -0.41020 0.00000 0.00000 -0.00018 -0.00018 -0.41038 D16 -0.05433 0.00000 0.00000 -0.00027 -0.00027 -0.05460 D17 0.39391 0.00000 0.00000 0.00025 0.00025 0.39416 D18 0.85279 0.00001 0.00000 0.00026 0.00026 0.85305 D19 -0.00059 0.00000 0.00000 0.00005 0.00005 -0.00054 D20 2.14220 0.00001 0.00000 0.00041 0.00041 2.14261 D21 2.54915 0.00000 0.00000 0.00024 0.00024 2.54938 D22 3.00802 0.00001 0.00000 0.00025 0.00025 3.00827 D23 2.15464 0.00000 0.00000 0.00004 0.00004 2.15468 D24 -1.98575 0.00001 0.00000 0.00040 0.00040 -1.98535 D25 3.10042 0.00000 0.00000 -0.00014 -0.00014 3.10028 D26 -2.72389 0.00000 0.00000 -0.00013 -0.00013 -2.72402 D27 2.70591 -0.00001 0.00000 -0.00034 -0.00034 2.70557 D28 -1.43448 0.00001 0.00000 0.00002 0.00002 -1.43446 D29 2.07187 0.00000 0.00000 -0.00006 -0.00006 2.07181 D30 2.53075 0.00000 0.00000 -0.00005 -0.00005 2.53070 D31 1.67736 -0.00001 0.00000 -0.00026 -0.00026 1.67711 D32 -2.46303 0.00001 0.00000 0.00011 0.00011 -2.46292 D33 3.10333 -0.00001 0.00000 -0.00036 -0.00036 3.10297 D34 -0.62518 0.00000 0.00000 0.00046 0.00046 -0.62472 D35 0.76229 0.00001 0.00000 0.00059 0.00059 0.76288 D36 1.17414 0.00002 0.00000 0.00069 0.00069 1.17483 D37 0.31905 -0.00004 0.00000 -0.00148 -0.00148 0.31757 D38 2.87373 -0.00003 0.00000 -0.00066 -0.00066 2.87306 D39 -2.02199 -0.00002 0.00000 -0.00053 -0.00053 -2.02252 D40 -1.61014 -0.00001 0.00000 -0.00042 -0.00042 -1.61056 D41 2.34132 -0.00002 0.00000 -0.00097 -0.00097 2.34035 D42 -1.38719 -0.00001 0.00000 -0.00016 -0.00016 -1.38734 D43 0.00028 0.00000 0.00000 -0.00002 -0.00002 0.00026 D44 0.41214 0.00001 0.00000 0.00008 0.00008 0.41222 D45 1.98578 -0.00003 0.00000 -0.00089 -0.00089 1.98488 D46 -1.74273 -0.00001 0.00000 -0.00008 -0.00008 -1.74281 D47 -0.35526 0.00000 0.00000 0.00006 0.00006 -0.35520 D48 0.05660 0.00001 0.00000 0.00016 0.00016 0.05675 D49 -2.70537 0.00000 0.00000 0.00028 0.00028 -2.70509 D50 -1.67694 0.00001 0.00000 0.00021 0.00021 -1.67673 D51 -0.00059 0.00000 0.00000 0.00005 0.00005 -0.00054 D52 -2.15625 0.00000 0.00000 0.00008 0.00008 -2.15617 D53 1.43502 0.00000 0.00000 -0.00012 -0.00012 1.43490 D54 2.46345 0.00000 0.00000 -0.00019 -0.00019 2.46326 D55 -2.14339 -0.00001 0.00000 -0.00035 -0.00035 -2.14374 D56 1.98414 -0.00001 0.00000 -0.00032 -0.00032 1.98382 D57 -3.09873 0.00000 0.00000 0.00000 0.00000 -3.09873 D58 -2.07030 0.00000 0.00000 -0.00007 -0.00007 -2.07037 D59 -0.39395 -0.00001 0.00000 -0.00023 -0.00023 -0.39418 D60 -2.54961 -0.00001 0.00000 -0.00020 -0.00020 -2.54981 D61 2.72572 0.00000 0.00000 -0.00003 -0.00003 2.72569 D62 -2.52903 0.00000 0.00000 -0.00009 -0.00009 -2.52913 D63 -0.85269 -0.00001 0.00000 -0.00026 -0.00026 -0.85294 D64 -3.00835 -0.00001 0.00000 -0.00022 -0.00022 -3.00857 D65 2.70595 -0.00001 0.00000 -0.00035 -0.00035 2.70560 D66 1.67740 -0.00001 0.00000 -0.00026 -0.00026 1.67714 D67 -0.00054 0.00000 0.00000 0.00004 0.00004 -0.00050 D68 2.15467 0.00000 0.00000 0.00003 0.00003 2.15470 D69 -1.43441 0.00001 0.00000 0.00001 0.00001 -1.43439 D70 -2.46296 0.00001 0.00000 0.00010 0.00010 -2.46286 D71 2.14230 0.00001 0.00000 0.00040 0.00040 2.14270 D72 -1.98568 0.00001 0.00000 0.00039 0.00039 -1.98529 D73 3.10043 0.00000 0.00000 -0.00015 -0.00015 3.10028 D74 2.07188 0.00000 0.00000 -0.00006 -0.00006 2.07182 D75 0.39395 0.00000 0.00000 0.00024 0.00024 0.39419 D76 2.54915 0.00000 0.00000 0.00024 0.00024 2.54939 D77 -2.72388 0.00000 0.00000 -0.00013 -0.00013 -2.72401 D78 2.53076 0.00000 0.00000 -0.00005 -0.00005 2.53071 D79 0.85282 0.00001 0.00000 0.00025 0.00025 0.85307 D80 3.00803 0.00001 0.00000 0.00025 0.00025 3.00828 D81 0.90362 -0.00001 0.00000 0.00001 0.00001 0.90363 D82 -0.90365 0.00001 0.00000 -0.00001 -0.00001 -0.90365 D83 -0.39392 -0.00001 0.00000 -0.00024 -0.00024 -0.39415 D84 -0.85265 -0.00001 0.00000 -0.00026 -0.00026 -0.85291 D85 -0.00054 0.00000 0.00000 0.00004 0.00004 -0.00050 D86 -2.14330 -0.00001 0.00000 -0.00036 -0.00036 -2.14366 D87 -2.54960 -0.00001 0.00000 -0.00020 -0.00020 -2.54980 D88 -3.00834 -0.00001 0.00000 -0.00022 -0.00022 -3.00856 D89 -2.15623 0.00000 0.00000 0.00008 0.00008 -2.15615 D90 1.98420 -0.00001 0.00000 -0.00033 -0.00033 1.98387 D91 -3.09871 0.00000 0.00000 -0.00001 -0.00001 -3.09872 D92 2.72574 0.00000 0.00000 -0.00003 -0.00003 2.72570 D93 -2.70534 0.00000 0.00000 0.00027 0.00027 -2.70506 D94 1.43509 -0.00001 0.00000 -0.00013 -0.00013 1.43496 D95 -2.07029 0.00000 0.00000 -0.00007 -0.00007 -2.07036 D96 -2.52902 0.00000 0.00000 -0.00010 -0.00010 -2.52912 D97 -1.67691 0.00000 0.00000 0.00021 0.00021 -1.67670 D98 2.46352 0.00000 0.00000 -0.00020 -0.00020 2.46332 D99 2.02974 0.00000 0.00000 0.00006 0.00006 2.02981 D100 -2.02974 0.00000 0.00000 -0.00006 -0.00006 -2.02980 D101 0.00031 0.00000 0.00000 -0.00002 -0.00002 0.00028 D102 -0.35523 0.00000 0.00000 0.00005 0.00005 -0.35518 D103 0.76236 0.00001 0.00000 0.00058 0.00058 0.76294 D104 -2.02184 -0.00002 0.00000 -0.00054 -0.00054 -2.02239 D105 0.41217 0.00001 0.00000 0.00008 0.00008 0.41224 D106 0.05663 0.00001 0.00000 0.00015 0.00015 0.05678 D107 1.17421 0.00002 0.00000 0.00068 0.00068 1.17490 D108 -1.60999 -0.00001 0.00000 -0.00044 -0.00044 -1.61043 D109 2.34128 -0.00002 0.00000 -0.00097 -0.00097 2.34031 D110 1.98574 -0.00003 0.00000 -0.00089 -0.00089 1.98485 D111 3.10333 -0.00001 0.00000 -0.00036 -0.00036 3.10297 D112 0.31913 -0.00004 0.00000 -0.00149 -0.00149 0.31764 D113 -1.38721 -0.00001 0.00000 -0.00015 -0.00015 -1.38736 D114 -1.74274 -0.00001 0.00000 -0.00008 -0.00008 -1.74282 D115 -0.62516 0.00000 0.00000 0.00045 0.00045 -0.62471 D116 2.87383 -0.00003 0.00000 -0.00067 -0.00067 2.87315 D117 0.00028 0.00000 0.00000 -0.00002 -0.00002 0.00026 D118 -0.41023 0.00000 0.00000 -0.00018 -0.00018 -0.41041 D119 -2.33960 0.00001 0.00000 0.00066 0.00066 -2.33894 D120 1.38900 0.00001 0.00000 -0.00021 -0.00021 1.38879 D121 0.35615 0.00000 0.00000 -0.00011 -0.00011 0.35604 D122 -0.05436 0.00000 0.00000 -0.00027 -0.00027 -0.05463 D123 -1.98373 0.00001 0.00000 0.00057 0.00057 -1.98316 D124 1.74487 0.00001 0.00000 -0.00030 -0.00030 1.74457 D125 -0.76230 -0.00001 0.00000 -0.00056 -0.00056 -0.76286 D126 -1.17281 -0.00002 0.00000 -0.00071 -0.00071 -1.17352 D127 -3.10218 0.00000 0.00000 0.00012 0.00012 -3.10206 D128 0.62642 -0.00001 0.00000 -0.00075 -0.00075 0.62567 D129 2.02189 0.00002 0.00000 0.00057 0.00057 2.02245 D130 1.61138 0.00001 0.00000 0.00041 0.00041 1.61179 D131 -0.31799 0.00003 0.00000 0.00125 0.00125 -0.31675 D132 -2.87258 0.00003 0.00000 0.00038 0.00038 -2.87220 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001240 0.001800 YES RMS Displacement 0.000244 0.001200 YES Predicted change in Energy=-6.076100D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3894 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0742 -DE/DX = 0.0 ! ! R4 R(1,10) 2.6765 -DE/DX = 0.0 ! ! R5 R(1,13) 2.0192 -DE/DX = 0.0 ! ! R6 R(1,15) 2.4564 -DE/DX = 0.0 ! ! R7 R(1,16) 2.3909 -DE/DX = 0.0 ! ! R8 R(2,5) 1.3893 -DE/DX = 0.0 ! ! R9 R(2,6) 1.0759 -DE/DX = 0.0 ! ! R10 R(2,9) 2.6763 -DE/DX = 0.0 ! ! R11 R(2,12) 2.7757 -DE/DX = 0.0 ! ! R12 R(2,13) 2.6765 -DE/DX = 0.0 ! ! R13 R(2,16) 2.7771 -DE/DX = 0.0 ! ! R14 R(3,13) 2.4565 -DE/DX = 0.0 ! ! R15 R(4,10) 2.777 -DE/DX = 0.0 ! ! R16 R(4,13) 2.3909 -DE/DX = 0.0 ! ! R17 R(5,7) 1.076 -DE/DX = 0.0 ! ! R18 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R19 R(5,9) 2.0195 -DE/DX = 0.0 ! ! R20 R(5,10) 2.6763 -DE/DX = 0.0 ! ! R21 R(5,11) 2.4573 -DE/DX = 0.0 ! ! R22 R(5,12) 2.3908 -DE/DX = 0.0001 ! ! R23 R(7,9) 2.4573 -DE/DX = 0.0 ! ! R24 R(8,9) 2.3908 -DE/DX = 0.0001 ! ! R25 R(8,10) 2.7756 -DE/DX = 0.0 ! ! R26 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R27 R(9,11) 1.076 -DE/DX = 0.0 ! ! R28 R(9,12) 1.0742 -DE/DX = 0.0 ! ! R29 R(10,13) 1.3894 -DE/DX = 0.0 ! ! R30 R(10,14) 1.0759 -DE/DX = 0.0 ! ! R31 R(13,15) 1.076 -DE/DX = 0.0 ! ! R32 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.9822 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8816 -DE/DX = 0.0 ! ! A3 A(2,1,10) 83.7814 -DE/DX = 0.0 ! ! A4 A(2,1,15) 127.3719 -DE/DX = 0.0 ! ! A5 A(3,1,4) 113.8099 -DE/DX = 0.0 ! ! A6 A(3,1,10) 131.0974 -DE/DX = 0.0 ! ! A7 A(3,1,15) 87.1293 -DE/DX = 0.0 ! ! A8 A(3,1,16) 85.5241 -DE/DX = 0.0 ! ! A9 A(4,1,15) 82.2044 -DE/DX = 0.0 ! ! A10 A(4,1,16) 122.6547 -DE/DX = 0.0 ! ! A11 A(10,1,15) 48.8031 -DE/DX = 0.0 ! ! A12 A(10,1,16) 49.2517 -DE/DX = 0.0 ! ! A13 A(15,1,16) 43.6057 -DE/DX = 0.0 ! ! A14 A(1,2,5) 120.5105 -DE/DX = 0.0 ! ! A15 A(1,2,6) 118.1639 -DE/DX = 0.0 ! ! A16 A(1,2,9) 96.2183 -DE/DX = 0.0 ! ! A17 A(1,2,12) 106.9249 -DE/DX = 0.0 ! ! A18 A(5,2,6) 118.1593 -DE/DX = 0.0 ! ! A19 A(5,2,13) 96.2098 -DE/DX = 0.0 ! ! A20 A(5,2,16) 106.9338 -DE/DX = 0.0 ! ! A21 A(6,2,9) 109.3186 -DE/DX = 0.0 ! ! A22 A(6,2,12) 86.7123 -DE/DX = 0.0 ! ! A23 A(6,2,13) 109.3507 -DE/DX = 0.0 ! ! A24 A(6,2,16) 86.7516 -DE/DX = 0.0 ! ! A25 A(9,2,13) 53.579 -DE/DX = 0.0 ! ! A26 A(9,2,16) 59.4709 -DE/DX = 0.0 ! ! A27 A(12,2,13) 59.4759 -DE/DX = 0.0 ! ! A28 A(12,2,16) 54.8364 -DE/DX = 0.0 ! ! A29 A(2,5,7) 118.9796 -DE/DX = 0.0 ! ! A30 A(2,5,8) 118.8764 -DE/DX = 0.0 ! ! A31 A(2,5,10) 83.7904 -DE/DX = 0.0 ! ! A32 A(2,5,11) 127.336 -DE/DX = 0.0 ! ! A33 A(7,5,8) 113.8196 -DE/DX = 0.0 ! ! A34 A(7,5,10) 131.1444 -DE/DX = 0.0 ! ! A35 A(7,5,11) 87.1413 -DE/DX = 0.0 ! ! A36 A(7,5,12) 85.5982 -DE/DX = 0.0 ! ! A37 A(8,5,11) 82.2321 -DE/DX = 0.0 ! ! A38 A(8,5,12) 122.646 -DE/DX = 0.0 ! ! A39 A(10,5,11) 48.7969 -DE/DX = 0.0 ! ! A40 A(10,5,12) 49.2524 -DE/DX = 0.0 ! ! A41 A(11,5,12) 43.5988 -DE/DX = 0.0 ! ! A42 A(2,9,7) 48.7962 -DE/DX = 0.0 ! ! A43 A(2,9,8) 49.2525 -DE/DX = 0.0 ! ! A44 A(2,9,10) 83.7892 -DE/DX = 0.0 ! ! A45 A(2,9,11) 131.1417 -DE/DX = 0.0 ! ! A46 A(7,9,8) 43.5988 -DE/DX = 0.0 ! ! A47 A(7,9,10) 127.3339 -DE/DX = 0.0 ! ! A48 A(7,9,11) 87.1397 -DE/DX = 0.0 ! ! A49 A(7,9,12) 82.2355 -DE/DX = 0.0 ! ! A50 A(8,9,11) 85.5956 -DE/DX = 0.0 ! ! A51 A(8,9,12) 122.6497 -DE/DX = 0.0 ! ! A52 A(10,9,11) 118.9801 -DE/DX = 0.0 ! ! A53 A(10,9,12) 118.876 -DE/DX = 0.0 ! ! A54 A(11,9,12) 113.82 -DE/DX = 0.0 ! ! A55 A(1,10,5) 53.5798 -DE/DX = 0.0 ! ! A56 A(1,10,8) 59.4778 -DE/DX = 0.0 ! ! A57 A(1,10,9) 96.2111 -DE/DX = 0.0 ! ! A58 A(1,10,14) 109.3444 -DE/DX = 0.0 ! ! A59 A(4,10,5) 59.473 -DE/DX = 0.0 ! ! A60 A(4,10,8) 54.8393 -DE/DX = 0.0 ! ! A61 A(4,10,9) 106.9369 -DE/DX = 0.0 ! ! A62 A(4,10,14) 86.7446 -DE/DX = 0.0 ! ! A63 A(5,10,13) 96.2194 -DE/DX = 0.0 ! ! A64 A(5,10,14) 109.3123 -DE/DX = 0.0 ! ! A65 A(8,10,13) 106.9276 -DE/DX = 0.0 ! ! A66 A(8,10,14) 86.7053 -DE/DX = 0.0 ! ! A67 A(9,10,13) 120.5099 -DE/DX = 0.0 ! ! A68 A(9,10,14) 118.1588 -DE/DX = 0.0 ! ! A69 A(13,10,14) 118.1636 -DE/DX = 0.0 ! ! A70 A(2,13,3) 48.8023 -DE/DX = 0.0 ! ! A71 A(2,13,4) 49.2521 -DE/DX = 0.0 ! ! A72 A(2,13,10) 83.7805 -DE/DX = 0.0 ! ! A73 A(2,13,15) 131.0938 -DE/DX = 0.0 ! ! A74 A(3,13,4) 43.6056 -DE/DX = 0.0 ! ! A75 A(3,13,10) 127.3698 -DE/DX = 0.0 ! ! A76 A(3,13,15) 87.1268 -DE/DX = 0.0 ! ! A77 A(3,13,16) 82.2085 -DE/DX = 0.0 ! ! A78 A(4,13,15) 85.5203 -DE/DX = 0.0 ! ! A79 A(4,13,16) 122.6592 -DE/DX = 0.0 ! ! A80 A(10,13,15) 118.983 -DE/DX = 0.0 ! ! A81 A(10,13,16) 118.8807 -DE/DX = 0.0 ! ! A82 A(15,13,16) 113.8107 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -177.7424 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -18.2158 -DE/DX = 0.0 ! ! D3 D(3,1,2,9) -134.0524 -DE/DX = 0.0 ! ! D4 D(3,1,2,12) -113.6625 -DE/DX = 0.0 ! ! D5 D(4,1,2,5) 35.8918 -DE/DX = 0.0 ! ! D6 D(4,1,2,6) -164.5816 -DE/DX = 0.0 ! ! D7 D(4,1,2,9) 79.5818 -DE/DX = 0.0 ! ! D8 D(4,1,2,12) 99.9717 -DE/DX = 0.0 ! ! D9 D(10,1,2,5) -43.6723 -DE/DX = 0.0 ! ! D10 D(10,1,2,6) 115.8542 -DE/DX = 0.0 ! ! D11 D(10,1,2,9) 0.0176 -DE/DX = 0.0 ! ! D12 D(10,1,2,12) 20.4075 -DE/DX = 0.0 ! ! D13 D(15,1,2,5) -67.1927 -DE/DX = 0.0 ! ! D14 D(15,1,2,6) 92.3339 -DE/DX = 0.0 ! ! D15 D(15,1,2,9) -23.5027 -DE/DX = 0.0 ! ! D16 D(15,1,2,12) -3.1128 -DE/DX = 0.0 ! ! D17 D(2,1,10,5) 22.5695 -DE/DX = 0.0 ! ! D18 D(2,1,10,8) 48.8612 -DE/DX = 0.0 ! ! D19 D(2,1,10,9) -0.034 -DE/DX = 0.0 ! ! D20 D(2,1,10,14) 122.7391 -DE/DX = 0.0 ! ! D21 D(3,1,10,5) 146.0553 -DE/DX = 0.0 ! ! D22 D(3,1,10,8) 172.347 -DE/DX = 0.0 ! ! D23 D(3,1,10,9) 123.4518 -DE/DX = 0.0 ! ! D24 D(3,1,10,14) -113.7752 -DE/DX = 0.0 ! ! D25 D(15,1,10,5) 177.6409 -DE/DX = 0.0 ! ! D26 D(15,1,10,8) -156.0674 -DE/DX = 0.0 ! ! D27 D(15,1,10,9) 155.0375 -DE/DX = 0.0 ! ! D28 D(15,1,10,14) -82.1895 -DE/DX = 0.0 ! ! D29 D(16,1,10,5) 118.7094 -DE/DX = 0.0 ! ! D30 D(16,1,10,8) 145.0011 -DE/DX = 0.0 ! ! D31 D(16,1,10,9) 96.1059 -DE/DX = 0.0 ! ! D32 D(16,1,10,14) -141.121 -DE/DX = 0.0 ! ! D33 D(1,2,5,7) 177.8074 -DE/DX = 0.0 ! ! D34 D(1,2,5,8) -35.8201 -DE/DX = 0.0 ! ! D35 D(1,2,5,10) 43.6758 -DE/DX = 0.0 ! ! D36 D(1,2,5,11) 67.2734 -DE/DX = 0.0 ! ! D37 D(6,2,5,7) 18.28 -DE/DX = 0.0 ! ! D38 D(6,2,5,8) 164.6524 -DE/DX = 0.0 ! ! D39 D(6,2,5,10) -115.8517 -DE/DX = 0.0 ! ! D40 D(6,2,5,11) -92.254 -DE/DX = 0.0 ! ! D41 D(13,2,5,7) 134.1476 -DE/DX = 0.0 ! ! D42 D(13,2,5,8) -79.48 -DE/DX = 0.0 ! ! D43 D(13,2,5,10) 0.016 -DE/DX = 0.0 ! ! D44 D(13,2,5,11) 23.6136 -DE/DX = 0.0 ! ! D45 D(16,2,5,7) 113.7767 -DE/DX = 0.0 ! ! D46 D(16,2,5,8) -99.8508 -DE/DX = 0.0 ! ! D47 D(16,2,5,10) -20.3549 -DE/DX = 0.0 ! ! D48 D(16,2,5,11) 3.2427 -DE/DX = 0.0 ! ! D49 D(1,2,9,7) -155.0063 -DE/DX = 0.0 ! ! D50 D(1,2,9,8) -96.0816 -DE/DX = 0.0 ! ! D51 D(1,2,9,10) -0.034 -DE/DX = 0.0 ! ! D52 D(1,2,9,11) -123.5442 -DE/DX = 0.0 ! ! D53 D(6,2,9,7) 82.2206 -DE/DX = 0.0 ! ! D54 D(6,2,9,8) 141.1453 -DE/DX = 0.0 ! ! D55 D(6,2,9,10) -122.8071 -DE/DX = 0.0 ! ! D56 D(6,2,9,11) 113.6827 -DE/DX = 0.0 ! ! D57 D(13,2,9,7) -177.5439 -DE/DX = 0.0 ! ! D58 D(13,2,9,8) -118.6192 -DE/DX = 0.0 ! ! D59 D(13,2,9,10) -22.5716 -DE/DX = 0.0 ! ! D60 D(13,2,9,11) -146.0818 -DE/DX = 0.0 ! ! D61 D(16,2,9,7) 156.1724 -DE/DX = 0.0 ! ! D62 D(16,2,9,8) -144.903 -DE/DX = 0.0 ! ! D63 D(16,2,9,10) -48.8553 -DE/DX = 0.0 ! ! D64 D(16,2,9,11) -172.3656 -DE/DX = 0.0 ! ! D65 D(5,2,13,3) 155.0393 -DE/DX = 0.0 ! ! D66 D(5,2,13,4) 96.1078 -DE/DX = 0.0 ! ! D67 D(5,2,13,10) -0.0308 -DE/DX = 0.0 ! ! D68 D(5,2,13,15) 123.4535 -DE/DX = 0.0 ! ! D69 D(6,2,13,3) -82.1855 -DE/DX = 0.0 ! ! D70 D(6,2,13,4) -141.1169 -DE/DX = 0.0 ! ! D71 D(6,2,13,10) 122.7445 -DE/DX = 0.0 ! ! D72 D(6,2,13,15) -113.7712 -DE/DX = 0.0 ! ! D73 D(9,2,13,3) 177.6415 -DE/DX = 0.0 ! ! D74 D(9,2,13,4) 118.71 -DE/DX = 0.0 ! ! D75 D(9,2,13,10) 22.5714 -DE/DX = 0.0 ! ! D76 D(9,2,13,15) 146.0557 -DE/DX = 0.0 ! ! D77 D(12,2,13,3) -156.0668 -DE/DX = 0.0 ! ! D78 D(12,2,13,4) 145.0017 -DE/DX = 0.0 ! ! D79 D(12,2,13,10) 48.8631 -DE/DX = 0.0 ! ! D80 D(12,2,13,15) 172.3474 -DE/DX = 0.0 ! ! D81 D(13,2,16,1) 51.7734 -DE/DX = 0.0 ! ! D82 D(1,4,10,13) -51.7751 -DE/DX = 0.0 ! ! D83 D(2,5,10,1) -22.5697 -DE/DX = 0.0 ! ! D84 D(2,5,10,4) -48.8533 -DE/DX = 0.0 ! ! D85 D(2,5,10,13) -0.0308 -DE/DX = 0.0 ! ! D86 D(2,5,10,14) -122.8018 -DE/DX = 0.0 ! ! D87 D(7,5,10,1) -146.0816 -DE/DX = 0.0 ! ! D88 D(7,5,10,4) -172.3652 -DE/DX = 0.0 ! ! D89 D(7,5,10,13) -123.5426 -DE/DX = 0.0 ! ! D90 D(7,5,10,14) 113.6863 -DE/DX = 0.0 ! ! D91 D(11,5,10,1) -177.5432 -DE/DX = 0.0 ! ! D92 D(11,5,10,4) 156.1732 -DE/DX = 0.0 ! ! D93 D(11,5,10,13) -155.0043 -DE/DX = 0.0 ! ! D94 D(11,5,10,14) 82.2246 -DE/DX = 0.0 ! ! D95 D(12,5,10,1) -118.6188 -DE/DX = 0.0 ! ! D96 D(12,5,10,4) -144.9024 -DE/DX = 0.0 ! ! D97 D(12,5,10,13) -96.0799 -DE/DX = 0.0 ! ! D98 D(12,5,10,14) 141.149 -DE/DX = 0.0 ! ! D99 D(9,5,12,2) 116.2958 -DE/DX = 0.0 ! ! D100 D(5,8,9,10) -116.2953 -DE/DX = 0.0 ! ! D101 D(2,9,10,1) 0.0176 -DE/DX = 0.0 ! ! D102 D(2,9,10,4) -20.3531 -DE/DX = 0.0 ! ! D103 D(2,9,10,13) 43.6798 -DE/DX = 0.0 ! ! D104 D(2,9,10,14) -115.8432 -DE/DX = 0.0 ! ! D105 D(7,9,10,1) 23.6154 -DE/DX = 0.0 ! ! D106 D(7,9,10,4) 3.2447 -DE/DX = 0.0 ! ! D107 D(7,9,10,13) 67.2776 -DE/DX = 0.0 ! ! D108 D(7,9,10,14) -92.2454 -DE/DX = 0.0 ! ! D109 D(11,9,10,1) 134.1455 -DE/DX = 0.0 ! ! D110 D(11,9,10,4) 113.7747 -DE/DX = 0.0 ! ! D111 D(11,9,10,13) 177.8076 -DE/DX = 0.0 ! ! D112 D(11,9,10,14) 18.2847 -DE/DX = 0.0 ! ! D113 D(12,9,10,1) -79.4811 -DE/DX = 0.0 ! ! D114 D(12,9,10,4) -99.8519 -DE/DX = 0.0 ! ! D115 D(12,9,10,13) -35.819 -DE/DX = 0.0 ! ! D116 D(12,9,10,14) 164.6581 -DE/DX = 0.0 ! ! D117 D(5,10,13,2) 0.016 -DE/DX = 0.0 ! ! D118 D(5,10,13,3) -23.5046 -DE/DX = 0.0 ! ! D119 D(5,10,13,15) -134.0493 -DE/DX = 0.0 ! ! D120 D(5,10,13,16) 79.5836 -DE/DX = 0.0 ! ! D121 D(8,10,13,2) 20.4058 -DE/DX = 0.0 ! ! D122 D(8,10,13,3) -3.1147 -DE/DX = 0.0 ! ! D123 D(8,10,13,15) -113.6595 -DE/DX = 0.0 ! ! D124 D(8,10,13,16) 99.9734 -DE/DX = 0.0 ! ! D125 D(9,10,13,2) -43.6764 -DE/DX = 0.0 ! ! D126 D(9,10,13,3) -67.197 -DE/DX = 0.0 ! ! D127 D(9,10,13,15) -177.7417 -DE/DX = 0.0 ! ! D128 D(9,10,13,16) 35.8912 -DE/DX = 0.0 ! ! D129 D(14,10,13,2) 115.8456 -DE/DX = 0.0 ! ! D130 D(14,10,13,3) 92.325 -DE/DX = 0.0 ! ! D131 D(14,10,13,15) -18.2197 -DE/DX = 0.0 ! ! D132 D(14,10,13,16) -164.5868 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981270 1.206845 0.234504 2 6 0 1.405995 0.000633 -0.308651 3 1 0 1.294685 2.126208 -0.228458 4 1 0 0.850696 1.279487 1.298279 5 6 0 0.982712 -1.205755 0.235155 6 1 0 1.773958 0.000529 -1.319645 7 1 0 1.298102 -2.124979 -0.226698 8 1 0 0.851134 -1.277530 1.298838 9 6 0 -0.981264 -1.206937 -0.235200 10 6 0 -1.405982 -0.001100 0.308705 11 1 0 -1.295498 -2.126577 0.226612 12 1 0 -0.849654 -1.278475 -1.298894 13 6 0 -0.982761 1.205654 -0.234415 14 1 0 -1.773806 -0.001710 1.319751 15 1 0 -1.297246 2.124618 0.228612 16 1 0 -0.852342 1.278490 -1.298195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389372 0.000000 3 H 1.076007 2.129998 0.000000 4 H 1.074218 2.127451 1.801385 0.000000 5 C 2.412601 1.389340 3.378497 2.706306 0.000000 6 H 2.121068 1.075875 2.436986 3.056415 2.120990 7 H 3.378482 2.129926 4.251189 3.757142 1.075989 8 H 2.705893 2.127343 3.756967 2.557017 1.074190 9 C 3.146189 2.676307 4.036068 3.448179 2.019514 10 C 2.676492 2.878948 3.479596 2.777005 2.676277 11 H 4.036760 3.479883 5.000231 4.166040 2.457280 12 H 3.446797 2.775725 4.163639 4.022396 2.390850 13 C 2.019234 2.676516 2.456464 2.390851 3.146184 14 H 3.198251 3.572510 4.042354 2.920606 3.197571 15 H 2.456416 3.479580 2.631923 2.544030 4.036042 16 H 2.390907 2.777085 2.544148 3.105160 3.448197 6 7 8 9 10 6 H 0.000000 7 H 2.436957 0.000000 8 H 3.056385 1.801446 0.000000 9 C 3.197694 2.457312 2.390802 0.000000 10 C 3.572611 3.479883 2.775645 1.389338 0.000000 11 H 4.041912 2.632917 2.545305 1.075988 2.129929 12 H 2.918840 2.545394 3.104979 1.074190 2.127337 13 C 3.198367 4.036770 3.446772 2.412591 1.389371 14 H 4.421883 4.041830 2.918640 2.120982 1.075876 15 H 4.042419 5.000221 4.163596 3.378494 2.130004 16 H 2.920804 4.166067 4.022393 2.706275 2.127439 11 12 13 14 15 11 H 0.000000 12 H 1.801450 0.000000 13 C 3.378478 2.705869 0.000000 14 H 2.436963 3.056385 2.121064 0.000000 15 H 4.251196 3.756948 1.076007 2.437000 0.000000 16 H 3.757113 2.556966 1.074217 3.056411 1.801392 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976560 -1.206307 -0.256349 2 6 0 1.412547 0.000193 0.277157 3 1 0 1.300837 -2.125456 0.199504 4 1 0 0.822283 -1.279064 -1.316938 5 6 0 0.976439 1.206293 -0.257067 6 1 0 1.803022 0.000561 1.279672 7 1 0 1.301486 2.125733 0.197606 8 1 0 0.821067 1.277953 -1.317543 9 6 0 -0.976531 1.206229 0.257079 10 6 0 -1.412529 0.000105 -0.277178 11 1 0 -1.301601 2.125654 -0.197606 12 1 0 -0.821219 1.277883 1.317564 13 6 0 -0.976497 -1.206362 0.256363 14 1 0 -1.802865 0.000450 -1.279748 15 1 0 -1.300666 -2.125541 -0.199505 16 1 0 -0.822282 -1.279083 1.316962 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904095 4.0359839 2.4721924 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17002 -11.16993 -11.16973 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10062 -1.03222 -0.95537 -0.87203 Alpha occ. eigenvalues -- -0.76467 -0.74768 -0.65467 -0.63080 -0.60692 Alpha occ. eigenvalues -- -0.57223 -0.52888 -0.50786 -0.50747 -0.50295 Alpha occ. eigenvalues -- -0.47913 -0.33736 -0.28102 Alpha virt. eigenvalues -- 0.14390 0.20705 0.28006 0.28798 0.30964 Alpha virt. eigenvalues -- 0.32788 0.33100 0.34121 0.37748 0.38021 Alpha virt. eigenvalues -- 0.38453 0.38824 0.41872 0.52998 0.53985 Alpha virt. eigenvalues -- 0.57296 0.57357 0.87989 0.88838 0.89387 Alpha virt. eigenvalues -- 0.93596 0.97950 0.98264 1.06937 1.07133 Alpha virt. eigenvalues -- 1.07499 1.09162 1.12100 1.14732 1.20022 Alpha virt. eigenvalues -- 1.26135 1.28945 1.29561 1.31543 1.33171 Alpha virt. eigenvalues -- 1.34298 1.38366 1.40646 1.41956 1.43382 Alpha virt. eigenvalues -- 1.45948 1.48832 1.61255 1.62712 1.67709 Alpha virt. eigenvalues -- 1.77697 1.95913 2.00093 2.28261 2.30822 Alpha virt. eigenvalues -- 2.75400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373725 0.438380 0.387642 0.397038 -0.112773 -0.042464 2 C 0.438380 5.303604 -0.044494 -0.049663 0.438479 0.407700 3 H 0.387642 -0.044494 0.471775 -0.024083 0.003388 -0.002386 4 H 0.397038 -0.049663 -0.024083 0.474415 0.000545 0.002277 5 C -0.112773 0.438479 0.003388 0.000545 5.373720 -0.042479 6 H -0.042464 0.407700 -0.002386 0.002277 -0.042479 0.469017 7 H 0.003387 -0.044497 -0.000062 -0.000042 0.387662 -0.002384 8 H 0.000552 -0.049685 -0.000042 0.001853 0.397041 0.002278 9 C -0.018434 -0.055920 0.000187 0.000461 0.093179 0.000215 10 C -0.055906 -0.052734 0.001087 -0.006387 -0.055926 0.000012 11 H 0.000187 0.001083 0.000000 -0.000011 -0.010542 -0.000017 12 H 0.000464 -0.006402 -0.000011 -0.000005 -0.021099 0.000405 13 C 0.093283 -0.055901 -0.010572 -0.021096 -0.018434 0.000224 14 H 0.000224 0.000012 -0.000017 0.000402 0.000215 0.000004 15 H -0.010575 0.001087 -0.000293 -0.000571 0.000187 -0.000017 16 H -0.021091 -0.006384 -0.000571 0.000966 0.000461 0.000402 7 8 9 10 11 12 1 C 0.003387 0.000552 -0.018434 -0.055906 0.000187 0.000464 2 C -0.044497 -0.049685 -0.055920 -0.052734 0.001083 -0.006402 3 H -0.000062 -0.000042 0.000187 0.001087 0.000000 -0.000011 4 H -0.000042 0.001853 0.000461 -0.006387 -0.000011 -0.000005 5 C 0.387662 0.397041 0.093179 -0.055926 -0.010542 -0.021099 6 H -0.002384 0.002278 0.000215 0.000012 -0.000017 0.000405 7 H 0.471708 -0.024068 -0.010539 0.001084 -0.000291 -0.000568 8 H -0.024068 0.474422 -0.021104 -0.006404 -0.000568 0.000968 9 C -0.010539 -0.021104 5.373720 0.438480 0.387662 0.397039 10 C 0.001084 -0.006404 0.438480 5.303614 -0.044497 -0.049686 11 H -0.000291 -0.000568 0.387662 -0.044497 0.471706 -0.024068 12 H -0.000568 0.000968 0.397039 -0.049686 -0.024068 0.474418 13 C 0.000187 0.000464 -0.112778 0.438381 0.003387 0.000551 14 H -0.000017 0.000405 -0.042481 0.407699 -0.002384 0.002279 15 H 0.000000 -0.000011 0.003388 -0.044493 -0.000062 -0.000042 16 H -0.000011 -0.000005 0.000544 -0.049664 -0.000042 0.001854 13 14 15 16 1 C 0.093283 0.000224 -0.010575 -0.021091 2 C -0.055901 0.000012 0.001087 -0.006384 3 H -0.010572 -0.000017 -0.000293 -0.000571 4 H -0.021096 0.000402 -0.000571 0.000966 5 C -0.018434 0.000215 0.000187 0.000461 6 H 0.000224 0.000004 -0.000017 0.000402 7 H 0.000187 -0.000017 0.000000 -0.000011 8 H 0.000464 0.000405 -0.000011 -0.000005 9 C -0.112778 -0.042481 0.003388 0.000544 10 C 0.438381 0.407699 -0.044493 -0.049664 11 H 0.003387 -0.002384 -0.000062 -0.000042 12 H 0.000551 0.002279 -0.000042 0.001854 13 C 5.373728 -0.042465 0.387642 0.397037 14 H -0.042465 0.469024 -0.002386 0.002277 15 H 0.387642 -0.002386 0.471772 -0.024081 16 H 0.397037 0.002277 -0.024081 0.474410 Mulliken atomic charges: 1 1 C -0.433638 2 C -0.224665 3 H 0.218451 4 H 0.223901 5 C -0.433622 6 H 0.207213 7 H 0.218452 8 H 0.223904 9 C -0.433619 10 C -0.224661 11 H 0.218455 12 H 0.223903 13 C -0.433637 14 H 0.207208 15 H 0.218455 16 H 0.223900 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008714 2 C -0.017452 5 C 0.008735 9 C 0.008739 10 C -0.017453 13 C 0.008718 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.7765 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3864 YY= -35.6408 ZZ= -36.8792 XY= -0.0003 XZ= 2.0285 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4176 YY= 3.3280 ZZ= 2.0896 XY= -0.0003 XZ= 2.0285 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0014 YYY= 0.0015 ZZZ= -0.0001 XYY= 0.0000 XXY= 0.0085 XXZ= 0.0010 XZZ= -0.0003 YZZ= -0.0045 YYZ= -0.0002 XYZ= 0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5220 YYYY= -308.2858 ZZZZ= -86.4785 XXXY= -0.0021 XXXZ= 13.2106 YYYX= -0.0007 YYYZ= 0.0005 ZZZX= 2.6665 ZZZY= 0.0001 XXYY= -111.4381 XXZZ= -73.4628 YYZZ= -68.8290 XXYZ= 0.0001 YYXZ= 4.0349 ZZXY= -0.0001 N-N= 2.317798982746D+02 E-N=-1.001900240576D+03 KE= 2.312276420612D+02 1|1|UNPC-CHWS-LAP89|FTS|RHF|3-21G|C6H10|XT810|23-Oct-2012|0||# opt=(ts ,modredundant,noeigen) freq hf/3-21g||guess_ts_frozen_opt2nd||0,1|C,0. 981270075,1.2068450878,0.2345042149|C,1.4059945237,0.0006328881,-0.308 6506066|H,1.2946848233,2.1262080984,-0.2284579972|H,0.8506957002,1.279 4872784,1.2982792041|C,0.9827119556,-1.2057551015,0.235155381|H,1.7739 584752,0.0005293343,-1.3196447182|H,1.2981018303,-2.1249789576,-0.2266 9758|H,0.8511336932,-1.2775295527,1.2988378036|C,-0.9812637493,-1.2069 367252,-0.2351997787|C,-1.4059818775,-0.00110032,0.308705301|H,-1.2954 977522,-2.1265767039,0.2266120434|H,-0.8496543278,-1.2784751375,-1.298 8941392|C,-0.9827611178,1.2056538413,-0.2344154146|H,-1.7738060795,-0. 0017102247,1.3197509283|H,-1.2972460354,2.1246181564,0.2286117049|H,-0 .852342147,1.2784896183,-1.2981951366||Version=EM64W-G09RevC.01|State= 1-A|HF=-231.6193212|RMSD=8.411e-009|RMSF=8.024e-005|Dipole=0.0000153,0 .0000193,-0.0000044|Quadrupole=-4.0924976,2.4742904,1.6182073,-0.00394 14,-1.3819177,-0.0008026|PG=C01 [X(C6H10)]||@ IT WAS A GAME, A VERY INTERESTING GAME ONE COULD PLAY. WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS, ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS TIME SINCE. IT IS VERY DIFFICULT NOW FOR A FIRST-RATE PHYSICIST TO DO SECOND-RATE WORK. P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS DIRECTIONS IN PHYSICS, 1978, P. 7 Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 23 15:49:47 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\xt810\Desktop\boat&chair\{guess_ts_fro_opt2nd}.chk ---------------------- guess_ts_frozen_opt2nd ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.981270075,1.2068450878,0.2345042149 C,0,1.4059945237,0.0006328881,-0.3086506066 H,0,1.2946848233,2.1262080984,-0.2284579972 H,0,0.8506957002,1.2794872784,1.2982792041 C,0,0.9827119556,-1.2057551015,0.235155381 H,0,1.7739584752,0.0005293343,-1.3196447182 H,0,1.2981018303,-2.1249789576,-0.22669758 H,0,0.8511336932,-1.2775295527,1.2988378036 C,0,-0.9812637493,-1.2069367252,-0.2351997787 C,0,-1.4059818775,-0.00110032,0.308705301 H,0,-1.2954977522,-2.1265767039,0.2266120434 H,0,-0.8496543278,-1.2784751375,-1.2988941392 C,0,-0.9827611178,1.2056538413,-0.2344154146 H,0,-1.7738060795,-0.0017102247,1.3197509283 H,0,-1.2972460354,2.1246181564,0.2286117049 H,0,-0.852342147,1.2784896183,-1.2981951366 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3894 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0742 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.6765 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.0192 calculate D2E/DX2 analytically ! ! R6 R(1,15) 2.4564 calculate D2E/DX2 analytically ! ! R7 R(1,16) 2.3909 calculate D2E/DX2 analytically ! ! R8 R(2,5) 1.3893 calculate D2E/DX2 analytically ! ! R9 R(2,6) 1.0759 calculate D2E/DX2 analytically ! ! R10 R(2,9) 2.6763 calculate D2E/DX2 analytically ! ! R11 R(2,12) 2.7757 calculate D2E/DX2 analytically ! ! R12 R(2,13) 2.6765 calculate D2E/DX2 analytically ! ! R13 R(2,16) 2.7771 calculate D2E/DX2 analytically ! ! R14 R(3,13) 2.4565 calculate D2E/DX2 analytically ! ! R15 R(4,10) 2.777 calculate D2E/DX2 analytically ! ! R16 R(4,13) 2.3909 calculate D2E/DX2 analytically ! ! R17 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R18 R(5,8) 1.0742 calculate D2E/DX2 analytically ! ! R19 R(5,9) 2.0195 calculate D2E/DX2 analytically ! ! R20 R(5,10) 2.6763 calculate D2E/DX2 analytically ! ! R21 R(5,11) 2.4573 calculate D2E/DX2 analytically ! ! R22 R(5,12) 2.3908 calculate D2E/DX2 analytically ! ! R23 R(7,9) 2.4573 calculate D2E/DX2 analytically ! ! R24 R(8,9) 2.3908 calculate D2E/DX2 analytically ! ! R25 R(8,10) 2.7756 calculate D2E/DX2 analytically ! ! R26 R(9,10) 1.3893 calculate D2E/DX2 analytically ! ! R27 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R28 R(9,12) 1.0742 calculate D2E/DX2 analytically ! ! R29 R(10,13) 1.3894 calculate D2E/DX2 analytically ! ! R30 R(10,14) 1.0759 calculate D2E/DX2 analytically ! ! R31 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R32 R(13,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.9822 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8816 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 83.7814 calculate D2E/DX2 analytically ! ! A4 A(2,1,15) 127.3719 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 113.8099 calculate D2E/DX2 analytically ! ! A6 A(3,1,10) 131.0974 calculate D2E/DX2 analytically ! ! A7 A(3,1,15) 87.1293 calculate D2E/DX2 analytically ! ! A8 A(3,1,16) 85.5241 calculate D2E/DX2 analytically ! ! A9 A(4,1,15) 82.2044 calculate D2E/DX2 analytically ! ! A10 A(4,1,16) 122.6547 calculate D2E/DX2 analytically ! ! A11 A(10,1,15) 48.8031 calculate D2E/DX2 analytically ! ! A12 A(10,1,16) 49.2517 calculate D2E/DX2 analytically ! ! A13 A(15,1,16) 43.6057 calculate D2E/DX2 analytically ! ! A14 A(1,2,5) 120.5105 calculate D2E/DX2 analytically ! ! A15 A(1,2,6) 118.1639 calculate D2E/DX2 analytically ! ! A16 A(1,2,9) 96.2183 calculate D2E/DX2 analytically ! ! A17 A(1,2,12) 106.9249 calculate D2E/DX2 analytically ! ! A18 A(5,2,6) 118.1593 calculate D2E/DX2 analytically ! ! A19 A(5,2,13) 96.2098 calculate D2E/DX2 analytically ! ! A20 A(5,2,16) 106.9338 calculate D2E/DX2 analytically ! ! A21 A(6,2,9) 109.3186 calculate D2E/DX2 analytically ! ! A22 A(6,2,12) 86.7123 calculate D2E/DX2 analytically ! ! A23 A(6,2,13) 109.3507 calculate D2E/DX2 analytically ! ! A24 A(6,2,16) 86.7516 calculate D2E/DX2 analytically ! ! A25 A(9,2,13) 53.579 calculate D2E/DX2 analytically ! ! A26 A(9,2,16) 59.4709 calculate D2E/DX2 analytically ! ! A27 A(12,2,13) 59.4759 calculate D2E/DX2 analytically ! ! A28 A(12,2,16) 54.8364 calculate D2E/DX2 analytically ! ! A29 A(2,5,7) 118.9796 calculate D2E/DX2 analytically ! ! A30 A(2,5,8) 118.8764 calculate D2E/DX2 analytically ! ! A31 A(2,5,10) 83.7904 calculate D2E/DX2 analytically ! ! A32 A(2,5,11) 127.336 calculate D2E/DX2 analytically ! ! A33 A(7,5,8) 113.8196 calculate D2E/DX2 analytically ! ! A34 A(7,5,10) 131.1444 calculate D2E/DX2 analytically ! ! A35 A(7,5,11) 87.1413 calculate D2E/DX2 analytically ! ! A36 A(7,5,12) 85.5982 calculate D2E/DX2 analytically ! ! A37 A(8,5,11) 82.2321 calculate D2E/DX2 analytically ! ! A38 A(8,5,12) 122.646 calculate D2E/DX2 analytically ! ! A39 A(10,5,11) 48.7969 calculate D2E/DX2 analytically ! ! A40 A(10,5,12) 49.2524 calculate D2E/DX2 analytically ! ! A41 A(11,5,12) 43.5988 calculate D2E/DX2 analytically ! ! A42 A(2,9,7) 48.7962 calculate D2E/DX2 analytically ! ! A43 A(2,9,8) 49.2525 calculate D2E/DX2 analytically ! ! A44 A(2,9,10) 83.7892 calculate D2E/DX2 analytically ! ! A45 A(2,9,11) 131.1417 calculate D2E/DX2 analytically ! ! A46 A(7,9,8) 43.5988 calculate D2E/DX2 analytically ! ! A47 A(7,9,10) 127.3339 calculate D2E/DX2 analytically ! ! A48 A(7,9,11) 87.1397 calculate D2E/DX2 analytically ! ! A49 A(7,9,12) 82.2355 calculate D2E/DX2 analytically ! ! A50 A(8,9,11) 85.5956 calculate D2E/DX2 analytically ! ! A51 A(8,9,12) 122.6497 calculate D2E/DX2 analytically ! ! A52 A(10,9,11) 118.9801 calculate D2E/DX2 analytically ! ! A53 A(10,9,12) 118.876 calculate D2E/DX2 analytically ! ! A54 A(11,9,12) 113.82 calculate D2E/DX2 analytically ! ! A55 A(1,10,5) 53.5798 calculate D2E/DX2 analytically ! ! A56 A(1,10,8) 59.4778 calculate D2E/DX2 analytically ! ! A57 A(1,10,9) 96.2111 calculate D2E/DX2 analytically ! ! A58 A(1,10,14) 109.3444 calculate D2E/DX2 analytically ! ! A59 A(4,10,5) 59.473 calculate D2E/DX2 analytically ! ! A60 A(4,10,8) 54.8393 calculate D2E/DX2 analytically ! ! A61 A(4,10,9) 106.9369 calculate D2E/DX2 analytically ! ! A62 A(4,10,14) 86.7446 calculate D2E/DX2 analytically ! ! A63 A(5,10,13) 96.2194 calculate D2E/DX2 analytically ! ! A64 A(5,10,14) 109.3123 calculate D2E/DX2 analytically ! ! A65 A(8,10,13) 106.9276 calculate D2E/DX2 analytically ! ! A66 A(8,10,14) 86.7053 calculate D2E/DX2 analytically ! ! A67 A(9,10,13) 120.5099 calculate D2E/DX2 analytically ! ! A68 A(9,10,14) 118.1588 calculate D2E/DX2 analytically ! ! A69 A(13,10,14) 118.1636 calculate D2E/DX2 analytically ! ! A70 A(2,13,3) 48.8023 calculate D2E/DX2 analytically ! ! A71 A(2,13,4) 49.2521 calculate D2E/DX2 analytically ! ! A72 A(2,13,10) 83.7805 calculate D2E/DX2 analytically ! ! A73 A(2,13,15) 131.0938 calculate D2E/DX2 analytically ! ! A74 A(3,13,4) 43.6056 calculate D2E/DX2 analytically ! ! A75 A(3,13,10) 127.3698 calculate D2E/DX2 analytically ! ! A76 A(3,13,15) 87.1268 calculate D2E/DX2 analytically ! ! A77 A(3,13,16) 82.2085 calculate D2E/DX2 analytically ! ! A78 A(4,13,15) 85.5203 calculate D2E/DX2 analytically ! ! A79 A(4,13,16) 122.6592 calculate D2E/DX2 analytically ! ! A80 A(10,13,15) 118.983 calculate D2E/DX2 analytically ! ! A81 A(10,13,16) 118.8807 calculate D2E/DX2 analytically ! ! A82 A(15,13,16) 113.8107 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -177.7424 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -18.2158 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,9) -134.0524 calculate D2E/DX2 analytically ! ! D4 D(3,1,2,12) -113.6625 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,5) 35.8918 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,6) -164.5816 calculate D2E/DX2 analytically ! ! D7 D(4,1,2,9) 79.5818 calculate D2E/DX2 analytically ! ! D8 D(4,1,2,12) 99.9717 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,5) -43.6723 calculate D2E/DX2 analytically ! ! D10 D(10,1,2,6) 115.8542 calculate D2E/DX2 analytically ! ! D11 D(10,1,2,9) 0.0176 calculate D2E/DX2 analytically ! ! D12 D(10,1,2,12) 20.4075 calculate D2E/DX2 analytically ! ! D13 D(15,1,2,5) -67.1927 calculate D2E/DX2 analytically ! ! D14 D(15,1,2,6) 92.3339 calculate D2E/DX2 analytically ! ! D15 D(15,1,2,9) -23.5027 calculate D2E/DX2 analytically ! ! D16 D(15,1,2,12) -3.1128 calculate D2E/DX2 analytically ! ! D17 D(2,1,10,5) 22.5695 calculate D2E/DX2 analytically ! ! D18 D(2,1,10,8) 48.8612 calculate D2E/DX2 analytically ! ! D19 D(2,1,10,9) -0.034 calculate D2E/DX2 analytically ! ! D20 D(2,1,10,14) 122.7391 calculate D2E/DX2 analytically ! ! D21 D(3,1,10,5) 146.0553 calculate D2E/DX2 analytically ! ! D22 D(3,1,10,8) 172.347 calculate D2E/DX2 analytically ! ! D23 D(3,1,10,9) 123.4518 calculate D2E/DX2 analytically ! ! D24 D(3,1,10,14) -113.7752 calculate D2E/DX2 analytically ! ! D25 D(15,1,10,5) 177.6409 calculate D2E/DX2 analytically ! ! D26 D(15,1,10,8) -156.0674 calculate D2E/DX2 analytically ! ! D27 D(15,1,10,9) 155.0375 calculate D2E/DX2 analytically ! ! D28 D(15,1,10,14) -82.1895 calculate D2E/DX2 analytically ! ! D29 D(16,1,10,5) 118.7094 calculate D2E/DX2 analytically ! ! D30 D(16,1,10,8) 145.0011 calculate D2E/DX2 analytically ! ! D31 D(16,1,10,9) 96.1059 calculate D2E/DX2 analytically ! ! D32 D(16,1,10,14) -141.121 calculate D2E/DX2 analytically ! ! D33 D(1,2,5,7) 177.8074 calculate D2E/DX2 analytically ! ! D34 D(1,2,5,8) -35.8201 calculate D2E/DX2 analytically ! ! D35 D(1,2,5,10) 43.6758 calculate D2E/DX2 analytically ! ! D36 D(1,2,5,11) 67.2734 calculate D2E/DX2 analytically ! ! D37 D(6,2,5,7) 18.28 calculate D2E/DX2 analytically ! ! D38 D(6,2,5,8) 164.6524 calculate D2E/DX2 analytically ! ! D39 D(6,2,5,10) -115.8517 calculate D2E/DX2 analytically ! ! D40 D(6,2,5,11) -92.254 calculate D2E/DX2 analytically ! ! D41 D(13,2,5,7) 134.1476 calculate D2E/DX2 analytically ! ! D42 D(13,2,5,8) -79.48 calculate D2E/DX2 analytically ! ! D43 D(13,2,5,10) 0.016 calculate D2E/DX2 analytically ! ! D44 D(13,2,5,11) 23.6136 calculate D2E/DX2 analytically ! ! D45 D(16,2,5,7) 113.7767 calculate D2E/DX2 analytically ! ! D46 D(16,2,5,8) -99.8508 calculate D2E/DX2 analytically ! ! D47 D(16,2,5,10) -20.3549 calculate D2E/DX2 analytically ! ! D48 D(16,2,5,11) 3.2427 calculate D2E/DX2 analytically ! ! D49 D(1,2,9,7) -155.0063 calculate D2E/DX2 analytically ! ! D50 D(1,2,9,8) -96.0816 calculate D2E/DX2 analytically ! ! D51 D(1,2,9,10) -0.034 calculate D2E/DX2 analytically ! ! D52 D(1,2,9,11) -123.5442 calculate D2E/DX2 analytically ! ! D53 D(6,2,9,7) 82.2206 calculate D2E/DX2 analytically ! ! D54 D(6,2,9,8) 141.1453 calculate D2E/DX2 analytically ! ! D55 D(6,2,9,10) -122.8071 calculate D2E/DX2 analytically ! ! D56 D(6,2,9,11) 113.6827 calculate D2E/DX2 analytically ! ! D57 D(13,2,9,7) -177.5439 calculate D2E/DX2 analytically ! ! D58 D(13,2,9,8) -118.6192 calculate D2E/DX2 analytically ! ! D59 D(13,2,9,10) -22.5716 calculate D2E/DX2 analytically ! ! D60 D(13,2,9,11) -146.0818 calculate D2E/DX2 analytically ! ! D61 D(16,2,9,7) 156.1724 calculate D2E/DX2 analytically ! ! D62 D(16,2,9,8) -144.903 calculate D2E/DX2 analytically ! ! D63 D(16,2,9,10) -48.8553 calculate D2E/DX2 analytically ! ! D64 D(16,2,9,11) -172.3656 calculate D2E/DX2 analytically ! ! D65 D(5,2,13,3) 155.0393 calculate D2E/DX2 analytically ! ! D66 D(5,2,13,4) 96.1078 calculate D2E/DX2 analytically ! ! D67 D(5,2,13,10) -0.0308 calculate D2E/DX2 analytically ! ! D68 D(5,2,13,15) 123.4535 calculate D2E/DX2 analytically ! ! D69 D(6,2,13,3) -82.1855 calculate D2E/DX2 analytically ! ! D70 D(6,2,13,4) -141.1169 calculate D2E/DX2 analytically ! ! D71 D(6,2,13,10) 122.7445 calculate D2E/DX2 analytically ! ! D72 D(6,2,13,15) -113.7712 calculate D2E/DX2 analytically ! ! D73 D(9,2,13,3) 177.6415 calculate D2E/DX2 analytically ! ! D74 D(9,2,13,4) 118.71 calculate D2E/DX2 analytically ! ! D75 D(9,2,13,10) 22.5714 calculate D2E/DX2 analytically ! ! D76 D(9,2,13,15) 146.0557 calculate D2E/DX2 analytically ! ! D77 D(12,2,13,3) -156.0668 calculate D2E/DX2 analytically ! ! D78 D(12,2,13,4) 145.0017 calculate D2E/DX2 analytically ! ! D79 D(12,2,13,10) 48.8631 calculate D2E/DX2 analytically ! ! D80 D(12,2,13,15) 172.3474 calculate D2E/DX2 analytically ! ! D81 D(13,2,16,1) 51.7734 calculate D2E/DX2 analytically ! ! D82 D(1,4,10,13) -51.7751 calculate D2E/DX2 analytically ! ! D83 D(2,5,10,1) -22.5697 calculate D2E/DX2 analytically ! ! D84 D(2,5,10,4) -48.8533 calculate D2E/DX2 analytically ! ! D85 D(2,5,10,13) -0.0308 calculate D2E/DX2 analytically ! ! D86 D(2,5,10,14) -122.8018 calculate D2E/DX2 analytically ! ! D87 D(7,5,10,1) -146.0816 calculate D2E/DX2 analytically ! ! D88 D(7,5,10,4) -172.3652 calculate D2E/DX2 analytically ! ! D89 D(7,5,10,13) -123.5426 calculate D2E/DX2 analytically ! ! D90 D(7,5,10,14) 113.6863 calculate D2E/DX2 analytically ! ! D91 D(11,5,10,1) -177.5432 calculate D2E/DX2 analytically ! ! D92 D(11,5,10,4) 156.1732 calculate D2E/DX2 analytically ! ! D93 D(11,5,10,13) -155.0043 calculate D2E/DX2 analytically ! ! D94 D(11,5,10,14) 82.2246 calculate D2E/DX2 analytically ! ! D95 D(12,5,10,1) -118.6188 calculate D2E/DX2 analytically ! ! D96 D(12,5,10,4) -144.9024 calculate D2E/DX2 analytically ! ! D97 D(12,5,10,13) -96.0799 calculate D2E/DX2 analytically ! ! D98 D(12,5,10,14) 141.149 calculate D2E/DX2 analytically ! ! D99 D(9,5,12,2) 116.2958 calculate D2E/DX2 analytically ! ! D100 D(5,8,9,10) -116.2953 calculate D2E/DX2 analytically ! ! D101 D(2,9,10,1) 0.0176 calculate D2E/DX2 analytically ! ! D102 D(2,9,10,4) -20.3531 calculate D2E/DX2 analytically ! ! D103 D(2,9,10,13) 43.6798 calculate D2E/DX2 analytically ! ! D104 D(2,9,10,14) -115.8432 calculate D2E/DX2 analytically ! ! D105 D(7,9,10,1) 23.6154 calculate D2E/DX2 analytically ! ! D106 D(7,9,10,4) 3.2447 calculate D2E/DX2 analytically ! ! D107 D(7,9,10,13) 67.2776 calculate D2E/DX2 analytically ! ! D108 D(7,9,10,14) -92.2454 calculate D2E/DX2 analytically ! ! D109 D(11,9,10,1) 134.1455 calculate D2E/DX2 analytically ! ! D110 D(11,9,10,4) 113.7747 calculate D2E/DX2 analytically ! ! D111 D(11,9,10,13) 177.8076 calculate D2E/DX2 analytically ! ! D112 D(11,9,10,14) 18.2847 calculate D2E/DX2 analytically ! ! D113 D(12,9,10,1) -79.4811 calculate D2E/DX2 analytically ! ! D114 D(12,9,10,4) -99.8519 calculate D2E/DX2 analytically ! ! D115 D(12,9,10,13) -35.819 calculate D2E/DX2 analytically ! ! D116 D(12,9,10,14) 164.6581 calculate D2E/DX2 analytically ! ! D117 D(5,10,13,2) 0.016 calculate D2E/DX2 analytically ! ! D118 D(5,10,13,3) -23.5046 calculate D2E/DX2 analytically ! ! D119 D(5,10,13,15) -134.0493 calculate D2E/DX2 analytically ! ! D120 D(5,10,13,16) 79.5836 calculate D2E/DX2 analytically ! ! D121 D(8,10,13,2) 20.4058 calculate D2E/DX2 analytically ! ! D122 D(8,10,13,3) -3.1147 calculate D2E/DX2 analytically ! ! D123 D(8,10,13,15) -113.6595 calculate D2E/DX2 analytically ! ! D124 D(8,10,13,16) 99.9734 calculate D2E/DX2 analytically ! ! D125 D(9,10,13,2) -43.6764 calculate D2E/DX2 analytically ! ! D126 D(9,10,13,3) -67.197 calculate D2E/DX2 analytically ! ! D127 D(9,10,13,15) -177.7417 calculate D2E/DX2 analytically ! ! D128 D(9,10,13,16) 35.8912 calculate D2E/DX2 analytically ! ! D129 D(14,10,13,2) 115.8456 calculate D2E/DX2 analytically ! ! D130 D(14,10,13,3) 92.325 calculate D2E/DX2 analytically ! ! D131 D(14,10,13,15) -18.2197 calculate D2E/DX2 analytically ! ! D132 D(14,10,13,16) -164.5868 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981270 1.206845 0.234504 2 6 0 1.405995 0.000633 -0.308651 3 1 0 1.294685 2.126208 -0.228458 4 1 0 0.850696 1.279487 1.298279 5 6 0 0.982712 -1.205755 0.235155 6 1 0 1.773958 0.000529 -1.319645 7 1 0 1.298102 -2.124979 -0.226698 8 1 0 0.851134 -1.277530 1.298838 9 6 0 -0.981264 -1.206937 -0.235200 10 6 0 -1.405982 -0.001100 0.308705 11 1 0 -1.295498 -2.126577 0.226612 12 1 0 -0.849654 -1.278475 -1.298894 13 6 0 -0.982761 1.205654 -0.234415 14 1 0 -1.773806 -0.001710 1.319751 15 1 0 -1.297246 2.124618 0.228612 16 1 0 -0.852342 1.278490 -1.298195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389372 0.000000 3 H 1.076007 2.129998 0.000000 4 H 1.074218 2.127451 1.801385 0.000000 5 C 2.412601 1.389340 3.378497 2.706306 0.000000 6 H 2.121068 1.075875 2.436986 3.056415 2.120990 7 H 3.378482 2.129926 4.251189 3.757142 1.075989 8 H 2.705893 2.127343 3.756967 2.557017 1.074190 9 C 3.146189 2.676307 4.036068 3.448179 2.019514 10 C 2.676492 2.878948 3.479596 2.777005 2.676277 11 H 4.036760 3.479883 5.000231 4.166040 2.457280 12 H 3.446797 2.775725 4.163639 4.022396 2.390850 13 C 2.019234 2.676516 2.456464 2.390851 3.146184 14 H 3.198251 3.572510 4.042354 2.920606 3.197571 15 H 2.456416 3.479580 2.631923 2.544030 4.036042 16 H 2.390907 2.777085 2.544148 3.105160 3.448197 6 7 8 9 10 6 H 0.000000 7 H 2.436957 0.000000 8 H 3.056385 1.801446 0.000000 9 C 3.197694 2.457312 2.390802 0.000000 10 C 3.572611 3.479883 2.775645 1.389338 0.000000 11 H 4.041912 2.632917 2.545305 1.075988 2.129929 12 H 2.918840 2.545394 3.104979 1.074190 2.127337 13 C 3.198367 4.036770 3.446772 2.412591 1.389371 14 H 4.421883 4.041830 2.918640 2.120982 1.075876 15 H 4.042419 5.000221 4.163596 3.378494 2.130004 16 H 2.920804 4.166067 4.022393 2.706275 2.127439 11 12 13 14 15 11 H 0.000000 12 H 1.801450 0.000000 13 C 3.378478 2.705869 0.000000 14 H 2.436963 3.056385 2.121064 0.000000 15 H 4.251196 3.756948 1.076007 2.437000 0.000000 16 H 3.757113 2.556966 1.074217 3.056411 1.801392 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976560 -1.206307 -0.256349 2 6 0 1.412547 0.000193 0.277157 3 1 0 1.300837 -2.125456 0.199504 4 1 0 0.822283 -1.279064 -1.316938 5 6 0 0.976439 1.206293 -0.257067 6 1 0 1.803022 0.000561 1.279672 7 1 0 1.301486 2.125733 0.197606 8 1 0 0.821067 1.277953 -1.317543 9 6 0 -0.976531 1.206229 0.257079 10 6 0 -1.412529 0.000105 -0.277178 11 1 0 -1.301601 2.125654 -0.197606 12 1 0 -0.821219 1.277883 1.317564 13 6 0 -0.976497 -1.206362 0.256363 14 1 0 -1.802865 0.000450 -1.279748 15 1 0 -1.300666 -2.125541 -0.199505 16 1 0 -0.822282 -1.279083 1.316962 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904095 4.0359839 2.4721924 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7798982746 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\xt810\Desktop\boat&chair\{guess_ts_fro_opt2nd}.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619321193 A.U. after 1 cycles Convg = 0.4428D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.37D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.73D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.47D-03 2.56D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.98D-05 3.27D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.00D-06 8.61D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.71D-08 6.63D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 7.12D-10 6.91D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.06D-10 2.99D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.63D-12 5.35D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 9.42D-14 9.41D-08. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-03 1.73D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.83D-05 2.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D-07 9.26D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 6.98D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.13D-12 5.56D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-14 2.89D-08. Inverted reduced A of dimension 298 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17002 -11.16993 -11.16973 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10062 -1.03222 -0.95537 -0.87203 Alpha occ. eigenvalues -- -0.76467 -0.74768 -0.65467 -0.63080 -0.60692 Alpha occ. eigenvalues -- -0.57223 -0.52888 -0.50786 -0.50747 -0.50295 Alpha occ. eigenvalues -- -0.47913 -0.33736 -0.28102 Alpha virt. eigenvalues -- 0.14390 0.20705 0.28006 0.28798 0.30964 Alpha virt. eigenvalues -- 0.32788 0.33100 0.34121 0.37748 0.38021 Alpha virt. eigenvalues -- 0.38453 0.38824 0.41872 0.52998 0.53985 Alpha virt. eigenvalues -- 0.57296 0.57357 0.87989 0.88838 0.89387 Alpha virt. eigenvalues -- 0.93596 0.97950 0.98264 1.06937 1.07133 Alpha virt. eigenvalues -- 1.07499 1.09162 1.12100 1.14732 1.20022 Alpha virt. eigenvalues -- 1.26135 1.28945 1.29561 1.31543 1.33171 Alpha virt. eigenvalues -- 1.34298 1.38366 1.40646 1.41956 1.43382 Alpha virt. eigenvalues -- 1.45948 1.48832 1.61255 1.62712 1.67709 Alpha virt. eigenvalues -- 1.77697 1.95913 2.00093 2.28261 2.30822 Alpha virt. eigenvalues -- 2.75400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373725 0.438380 0.387642 0.397038 -0.112773 -0.042464 2 C 0.438380 5.303604 -0.044494 -0.049663 0.438479 0.407700 3 H 0.387642 -0.044494 0.471775 -0.024083 0.003388 -0.002386 4 H 0.397038 -0.049663 -0.024083 0.474415 0.000545 0.002277 5 C -0.112773 0.438479 0.003388 0.000545 5.373720 -0.042479 6 H -0.042464 0.407700 -0.002386 0.002277 -0.042479 0.469017 7 H 0.003387 -0.044497 -0.000062 -0.000042 0.387662 -0.002384 8 H 0.000552 -0.049685 -0.000042 0.001853 0.397041 0.002278 9 C -0.018434 -0.055920 0.000187 0.000461 0.093179 0.000215 10 C -0.055906 -0.052734 0.001087 -0.006387 -0.055926 0.000012 11 H 0.000187 0.001083 0.000000 -0.000011 -0.010542 -0.000017 12 H 0.000464 -0.006402 -0.000011 -0.000005 -0.021099 0.000405 13 C 0.093283 -0.055901 -0.010572 -0.021096 -0.018434 0.000224 14 H 0.000224 0.000012 -0.000017 0.000402 0.000215 0.000004 15 H -0.010575 0.001087 -0.000293 -0.000571 0.000187 -0.000017 16 H -0.021091 -0.006384 -0.000571 0.000966 0.000461 0.000402 7 8 9 10 11 12 1 C 0.003387 0.000552 -0.018434 -0.055906 0.000187 0.000464 2 C -0.044497 -0.049685 -0.055920 -0.052734 0.001083 -0.006402 3 H -0.000062 -0.000042 0.000187 0.001087 0.000000 -0.000011 4 H -0.000042 0.001853 0.000461 -0.006387 -0.000011 -0.000005 5 C 0.387662 0.397041 0.093179 -0.055926 -0.010542 -0.021099 6 H -0.002384 0.002278 0.000215 0.000012 -0.000017 0.000405 7 H 0.471708 -0.024068 -0.010539 0.001084 -0.000291 -0.000568 8 H -0.024068 0.474422 -0.021104 -0.006404 -0.000568 0.000968 9 C -0.010539 -0.021104 5.373720 0.438480 0.387662 0.397039 10 C 0.001084 -0.006404 0.438480 5.303614 -0.044497 -0.049686 11 H -0.000291 -0.000568 0.387662 -0.044497 0.471706 -0.024068 12 H -0.000568 0.000968 0.397039 -0.049686 -0.024068 0.474418 13 C 0.000187 0.000464 -0.112778 0.438381 0.003387 0.000551 14 H -0.000017 0.000405 -0.042481 0.407699 -0.002384 0.002279 15 H 0.000000 -0.000011 0.003388 -0.044493 -0.000062 -0.000042 16 H -0.000011 -0.000005 0.000544 -0.049664 -0.000042 0.001854 13 14 15 16 1 C 0.093283 0.000224 -0.010575 -0.021091 2 C -0.055901 0.000012 0.001087 -0.006384 3 H -0.010572 -0.000017 -0.000293 -0.000571 4 H -0.021096 0.000402 -0.000571 0.000966 5 C -0.018434 0.000215 0.000187 0.000461 6 H 0.000224 0.000004 -0.000017 0.000402 7 H 0.000187 -0.000017 0.000000 -0.000011 8 H 0.000464 0.000405 -0.000011 -0.000005 9 C -0.112778 -0.042481 0.003388 0.000544 10 C 0.438381 0.407699 -0.044493 -0.049664 11 H 0.003387 -0.002384 -0.000062 -0.000042 12 H 0.000551 0.002279 -0.000042 0.001854 13 C 5.373728 -0.042465 0.387642 0.397037 14 H -0.042465 0.469024 -0.002386 0.002277 15 H 0.387642 -0.002386 0.471772 -0.024081 16 H 0.397037 0.002277 -0.024081 0.474410 Mulliken atomic charges: 1 1 C -0.433638 2 C -0.224665 3 H 0.218451 4 H 0.223901 5 C -0.433622 6 H 0.207213 7 H 0.218452 8 H 0.223904 9 C -0.433619 10 C -0.224661 11 H 0.218455 12 H 0.223903 13 C -0.433637 14 H 0.207208 15 H 0.218455 16 H 0.223900 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008714 2 C -0.017452 5 C 0.008735 9 C 0.008739 10 C -0.017453 13 C 0.008718 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084315 2 C -0.212818 3 H 0.018083 4 H -0.009727 5 C 0.084264 6 H 0.027455 7 H 0.018149 8 H -0.009725 9 C 0.084274 10 C -0.212834 11 H 0.018150 12 H -0.009722 13 C 0.084316 14 H 0.027456 15 H 0.018086 16 H -0.009724 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092672 2 C -0.185363 3 H 0.000000 4 H 0.000000 5 C 0.092688 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.092702 10 C -0.185378 11 H 0.000000 12 H 0.000000 13 C 0.092679 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.7765 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3864 YY= -35.6408 ZZ= -36.8792 XY= -0.0003 XZ= 2.0285 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4176 YY= 3.3280 ZZ= 2.0896 XY= -0.0003 XZ= 2.0285 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0014 YYY= 0.0015 ZZZ= -0.0001 XYY= 0.0000 XXY= 0.0085 XXZ= 0.0010 XZZ= -0.0003 YZZ= -0.0045 YYZ= -0.0002 XYZ= 0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5220 YYYY= -308.2858 ZZZZ= -86.4785 XXXY= -0.0021 XXXZ= 13.2106 YYYX= -0.0007 YYYZ= 0.0005 ZZZX= 2.6665 ZZZY= 0.0001 XXYY= -111.4381 XXZZ= -73.4628 YYZZ= -68.8290 XXYZ= 0.0001 YYXZ= 4.0349 ZZXY= -0.0001 N-N= 2.317798982746D+02 E-N=-1.001900240591D+03 KE= 2.312276420669D+02 Exact polarizability: 64.175 0.000 70.919 5.832 0.000 49.752 Approx polarizability: 63.923 0.000 69.163 7.421 0.000 45.871 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 --- -818.2009 -7.3645 -6.6291 -0.0002 0.0005 0.0006 Low frequencies --- 4.0920 209.4896 396.4209 ****** 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 -- -818.2009 209.4896 396.4209 Red. masses -- 9.8818 2.2182 6.7532 Frc consts -- 3.8977 0.0574 0.6253 IR Inten -- 5.9734 1.5662 0.0000 Raman Activ -- 0.0001 0.0000 16.7179 Depolar (P) -- 0.2392 0.5453 0.3877 Depolar (U) -- 0.3861 0.7057 0.5587 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 2 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 3 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 4 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.15 0.01 -0.01 5 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 6 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 7 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 8 1 0.20 0.04 -0.05 -0.16 -0.20 -0.15 0.15 -0.02 -0.01 9 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 10 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 11 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 12 1 -0.20 0.04 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 13 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 14 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 15 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 16 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 4 5 6 A A A Frequencies -- 419.3581 421.8643 496.8779 Red. masses -- 4.3756 1.9989 1.8036 Frc consts -- 0.4534 0.2096 0.2624 IR Inten -- 0.0020 6.3570 0.0000 Raman Activ -- 17.1557 0.0058 3.8497 Depolar (P) -- 0.7500 0.7500 0.5425 Depolar (U) -- 0.8571 0.8571 0.7034 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 0.04 0.04 0.06 -0.06 0.00 -0.09 0.06 2 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 3 1 -0.16 0.14 -0.04 -0.02 -0.02 -0.16 0.05 0.04 0.28 4 1 -0.26 0.22 0.05 0.18 0.24 -0.09 0.02 -0.36 0.08 5 6 0.19 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 6 1 0.01 0.11 -0.01 -0.37 0.00 0.25 0.10 0.00 -0.15 7 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 8 1 0.25 0.24 -0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 9 6 0.19 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 10 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 11 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 12 1 0.25 -0.24 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 13 6 -0.20 -0.17 0.04 0.04 -0.06 -0.06 0.00 -0.09 -0.06 14 1 0.01 -0.11 -0.01 -0.37 0.00 0.25 -0.10 0.00 0.15 15 1 -0.16 -0.14 -0.04 -0.02 0.02 -0.16 -0.05 0.04 -0.28 16 1 -0.26 -0.22 0.05 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 7 8 9 A A A Frequencies -- 528.2270 575.2295 876.0278 Red. masses -- 1.5769 2.6399 1.6041 Frc consts -- 0.2592 0.5147 0.7253 IR Inten -- 1.2846 0.0000 172.9761 Raman Activ -- 0.0000 36.3042 0.0019 Depolar (P) -- 0.7483 0.7496 0.7222 Depolar (U) -- 0.8560 0.8569 0.8387 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 2 6 0.10 0.00 0.05 0.22 0.00 0.02 0.15 0.00 -0.02 3 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.37 -0.03 0.12 4 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 5 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 6 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.34 0.00 0.18 7 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.37 0.03 0.12 8 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 9 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 10 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.15 0.00 -0.01 11 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.36 -0.03 0.11 12 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 13 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 14 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.32 0.00 0.17 15 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.36 0.03 0.11 16 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 10 11 12 A A A Frequencies -- 876.6979 905.3991 909.8432 Red. masses -- 1.3913 1.1817 1.1451 Frc consts -- 0.6300 0.5708 0.5585 IR Inten -- 0.0344 30.3612 0.0002 Raman Activ -- 9.7631 0.0003 0.7474 Depolar (P) -- 0.7203 0.5154 0.7500 Depolar (U) -- 0.8374 0.6802 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 2 6 -0.11 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 3 1 0.30 -0.02 -0.15 -0.42 -0.02 0.17 0.21 -0.11 -0.26 4 1 -0.13 0.06 0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 5 6 0.01 0.04 0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 6 1 0.41 0.00 -0.16 0.00 -0.11 0.00 0.00 0.06 0.00 7 1 0.30 0.02 -0.16 0.42 -0.02 -0.17 -0.21 -0.11 0.26 8 1 -0.13 -0.06 0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 9 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 10 6 0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 11 1 -0.31 0.02 0.16 -0.42 -0.02 0.17 -0.21 0.11 0.26 12 1 0.14 -0.06 -0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 13 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 0.02 0.03 0.04 14 1 -0.42 0.00 0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 15 1 -0.31 -0.02 0.16 0.42 -0.02 -0.17 0.21 0.11 -0.26 16 1 0.14 0.06 -0.04 0.18 -0.03 -0.05 -0.29 -0.20 0.07 13 14 15 A A A Frequencies -- 1019.3913 1086.8604 1097.1510 Red. masses -- 1.2977 1.9502 1.2748 Frc consts -- 0.7945 1.3573 0.9041 IR Inten -- 3.3991 0.0000 38.2654 Raman Activ -- 0.0000 36.9397 0.0000 Depolar (P) -- 0.2379 0.1280 0.7011 Depolar (U) -- 0.3844 0.2270 0.8243 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 2 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 3 1 0.01 -0.15 -0.22 -0.14 0.22 0.28 -0.12 0.14 0.20 4 1 -0.23 0.29 0.10 -0.02 -0.09 0.01 0.24 -0.08 -0.05 5 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 6 1 0.00 0.20 0.00 0.33 0.00 -0.18 0.42 0.00 -0.16 7 1 -0.01 -0.15 0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 8 1 0.23 0.29 -0.10 -0.03 0.09 0.01 0.24 0.08 -0.05 9 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 10 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 11 1 0.01 -0.15 -0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 12 1 -0.23 0.29 0.10 0.03 0.09 -0.01 0.24 -0.08 -0.05 13 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 14 1 0.00 0.20 0.00 -0.33 0.00 0.18 0.42 0.00 -0.16 15 1 -0.01 -0.15 0.22 0.14 0.22 -0.28 -0.12 -0.14 0.20 16 1 0.23 0.29 -0.10 0.02 -0.09 -0.01 0.25 0.08 -0.05 16 17 18 A A A Frequencies -- 1107.6547 1135.3733 1137.8166 Red. masses -- 1.0522 1.7011 1.0263 Frc consts -- 0.7606 1.2920 0.7828 IR Inten -- 0.0001 4.3964 2.7788 Raman Activ -- 3.5639 0.0000 0.0000 Depolar (P) -- 0.7500 0.6281 0.4544 Depolar (U) -- 0.8571 0.7715 0.6248 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 2 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 3 1 0.26 0.16 0.10 0.31 0.26 0.09 -0.24 -0.12 -0.05 4 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 5 6 0.01 0.01 0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 6 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 7 1 -0.26 0.16 -0.10 0.31 -0.26 0.09 0.24 -0.12 0.05 8 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 9 6 0.01 -0.01 0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 10 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 11 1 -0.26 -0.16 -0.10 0.31 0.26 0.09 -0.24 -0.12 -0.05 12 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 13 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 14 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 15 1 0.26 -0.16 0.10 0.31 -0.26 0.09 0.24 -0.12 0.05 16 1 -0.23 0.25 0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 19 20 21 A A A Frequencies -- 1165.1502 1222.4129 1247.7922 Red. masses -- 1.2570 1.1707 1.2330 Frc consts -- 1.0055 1.0307 1.1311 IR Inten -- 0.0000 0.0000 0.0001 Raman Activ -- 21.0648 12.7002 7.7031 Depolar (P) -- 0.6685 0.0879 0.7500 Depolar (U) -- 0.8013 0.1616 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 2 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 3 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.07 0.09 4 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 5 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 6 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 7 1 0.40 -0.20 0.00 -0.03 0.02 -0.01 0.34 -0.07 -0.09 8 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 9 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 10 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 11 1 -0.40 -0.20 0.00 0.03 0.02 0.01 0.34 0.07 -0.09 12 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 13 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 14 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 15 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.07 0.09 16 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 22 23 24 A A A Frequencies -- 1267.5527 1367.9854 1391.3383 Red. masses -- 1.3417 1.4598 1.8707 Frc consts -- 1.2701 1.6095 2.1337 IR Inten -- 6.2463 2.9665 0.0000 Raman Activ -- 0.0003 0.0000 23.9391 Depolar (P) -- 0.7479 0.5303 0.2119 Depolar (U) -- 0.8558 0.6930 0.3497 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 2 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 3 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 4 1 -0.40 -0.08 0.07 -0.20 -0.19 -0.02 -0.19 -0.39 -0.03 5 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 6 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 7 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 8 1 -0.40 0.08 0.07 0.19 -0.19 0.02 -0.19 0.39 -0.03 9 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 10 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 11 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 12 1 -0.40 -0.08 0.07 -0.19 -0.19 -0.02 0.19 0.39 0.03 13 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 15 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 16 1 -0.40 0.08 0.07 0.20 -0.19 0.02 0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1412.0258 1414.2750 1575.2764 Red. masses -- 1.3661 1.9611 1.4000 Frc consts -- 1.6048 2.3111 2.0469 IR Inten -- 0.0000 1.1647 4.8825 Raman Activ -- 26.1081 0.0000 0.0000 Depolar (P) -- 0.7500 0.7225 0.7211 Depolar (U) -- 0.8571 0.8389 0.8380 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 2 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 3 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 4 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 5 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 6 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 7 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 8 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 9 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 10 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 11 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 12 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 13 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 14 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 15 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 16 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9990 1677.6730 1679.3811 Red. masses -- 1.2439 1.4319 1.2229 Frc consts -- 1.8903 2.3746 2.0320 IR Inten -- 0.0000 0.2029 11.5378 Raman Activ -- 18.2005 0.0011 0.0001 Depolar (P) -- 0.7500 0.7304 0.7464 Depolar (U) -- 0.8571 0.8442 0.8548 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 2 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 3 1 0.07 0.19 0.29 -0.01 0.08 0.29 0.07 0.15 0.32 4 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 -0.07 0.33 -0.05 5 6 0.00 0.00 0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 6 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 7 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 8 1 0.08 0.26 0.01 0.11 0.34 0.03 -0.07 -0.33 -0.05 9 6 0.00 0.00 0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 10 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 11 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 0.07 0.15 0.32 12 1 0.08 -0.26 0.01 -0.11 0.34 -0.03 -0.07 0.33 -0.05 13 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 14 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 15 1 0.07 -0.19 0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 16 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 -0.07 -0.33 -0.05 31 32 33 A A A Frequencies -- 1680.6200 1731.8287 3299.1995 Red. masses -- 1.2183 2.5148 1.0606 Frc consts -- 2.0274 4.4439 6.8014 IR Inten -- 0.0001 0.0000 18.4152 Raman Activ -- 18.7860 3.2580 1.2727 Depolar (P) -- 0.7470 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.03 0.02 0.11 0.03 -0.01 0.03 0.01 2 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 3 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 0.13 -0.37 0.19 4 1 0.07 -0.33 0.05 0.04 -0.32 0.06 -0.05 -0.01 -0.30 5 6 0.01 -0.06 0.03 -0.02 0.11 -0.03 0.00 -0.02 0.01 6 1 -0.02 0.00 -0.03 0.00 0.34 0.00 -0.11 0.00 -0.26 7 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 0.09 0.26 0.14 8 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 -0.03 0.01 -0.20 9 6 -0.01 -0.06 -0.03 -0.02 -0.11 -0.03 0.00 0.02 0.01 10 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.02 11 1 0.06 0.15 0.32 0.03 0.02 0.22 0.09 -0.26 0.14 12 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 -0.03 -0.01 -0.20 13 6 -0.01 0.06 -0.03 0.02 -0.11 0.03 -0.01 -0.03 0.01 14 1 0.02 0.00 0.03 0.00 -0.34 0.00 -0.11 0.00 -0.26 15 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 0.13 0.37 0.19 16 1 -0.07 -0.33 -0.05 0.04 0.32 0.06 -0.05 0.01 -0.30 34 35 36 A A A Frequencies -- 3299.8055 3303.9618 3306.1836 Red. masses -- 1.0589 1.0637 1.0571 Frc consts -- 6.7935 6.8413 6.8080 IR Inten -- 0.4904 0.0554 42.1872 Raman Activ -- 47.8139 146.5123 0.1606 Depolar (P) -- 0.7500 0.2778 0.3856 Depolar (U) -- 0.8571 0.4348 0.5566 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 3 1 0.09 -0.27 0.14 -0.11 0.30 -0.16 -0.11 0.30 -0.16 4 1 -0.05 -0.01 -0.28 0.04 0.01 0.24 0.05 0.02 0.33 5 6 0.00 0.04 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 6 1 0.02 0.00 0.04 0.15 0.00 0.36 -0.01 0.00 -0.02 7 1 -0.13 -0.37 -0.19 -0.10 -0.28 -0.15 0.11 0.32 0.17 8 1 0.06 -0.02 0.36 0.04 -0.01 0.21 -0.06 0.02 -0.34 9 6 0.00 -0.04 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 10 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 11 1 -0.13 0.37 -0.19 0.10 -0.28 0.15 -0.11 0.32 -0.17 12 1 0.06 0.02 0.36 -0.04 -0.01 -0.21 0.06 0.02 0.34 13 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 14 1 0.02 0.00 0.04 -0.15 0.00 -0.36 0.01 0.00 0.01 15 1 0.09 0.27 0.14 0.11 0.30 0.16 0.11 0.30 0.16 16 1 -0.05 0.01 -0.28 -0.04 0.01 -0.24 -0.05 0.02 -0.33 37 38 39 A A A Frequencies -- 3316.7174 3319.3759 3372.6426 Red. masses -- 1.0876 1.0833 1.1146 Frc consts -- 7.0488 7.0322 7.4698 IR Inten -- 26.7780 0.0009 6.1285 Raman Activ -- 0.0009 322.6226 0.0817 Depolar (P) -- 0.5039 0.1386 0.6365 Depolar (U) -- 0.6702 0.2435 0.7779 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 2 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 3 1 0.02 -0.08 0.04 0.04 -0.12 0.06 0.10 -0.30 0.14 4 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.26 0.06 0.03 0.37 5 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 6 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 7 1 0.02 0.08 0.04 0.04 0.13 0.07 -0.10 -0.28 -0.14 8 1 -0.04 0.01 -0.22 -0.04 0.02 -0.27 -0.06 0.03 -0.35 9 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 10 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 11 1 0.02 -0.08 0.04 -0.04 0.13 -0.07 0.10 -0.28 0.14 12 1 -0.04 -0.01 -0.22 0.04 0.02 0.26 0.06 0.03 0.35 13 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 14 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 15 1 0.02 0.08 0.04 -0.04 -0.12 -0.06 -0.10 -0.30 -0.14 16 1 -0.04 0.01 -0.22 0.04 -0.02 0.26 -0.06 0.03 -0.37 40 41 42 A A A Frequencies -- 3378.2456 3378.6754 3383.1738 Red. masses -- 1.1145 1.1135 1.1122 Frc consts -- 7.4943 7.4895 7.5001 IR Inten -- 0.0040 0.0368 43.3042 Raman Activ -- 124.2641 92.9802 0.0739 Depolar (P) -- 0.6467 0.7500 0.7499 Depolar (U) -- 0.7854 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 3 1 0.09 -0.28 0.13 0.10 -0.28 0.14 -0.09 0.26 -0.13 4 1 0.06 0.03 0.34 0.06 0.03 0.38 -0.05 -0.03 -0.35 5 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 6 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 7 1 0.10 0.29 0.14 -0.09 -0.27 -0.13 -0.09 -0.28 -0.13 8 1 0.06 -0.03 0.36 -0.06 0.03 -0.37 -0.06 0.03 -0.37 9 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 10 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 11 1 -0.10 0.29 -0.14 -0.09 0.27 -0.13 -0.09 0.28 -0.13 12 1 -0.06 -0.03 -0.36 -0.05 -0.03 -0.36 -0.06 -0.03 -0.37 13 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 14 1 -0.06 0.00 -0.16 0.00 0.00 0.01 -0.06 0.00 -0.16 15 1 -0.09 -0.27 -0.13 0.10 0.29 0.14 -0.09 -0.26 -0.13 16 1 -0.06 0.03 -0.34 0.06 -0.03 0.39 -0.05 0.03 -0.35 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.15473 447.16264 730.01650 X 0.99990 -0.00002 0.01387 Y 0.00002 1.00000 0.00000 Z -0.01387 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22030 0.19370 0.11865 Rotational constants (GHZ): 4.59041 4.03598 2.47219 1 imaginary frequencies ignored. Zero-point vibrational energy 400730.9 (Joules/Mol) 95.77698 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.41 570.36 603.36 606.97 714.90 (Kelvin) 760.00 827.63 1260.41 1261.37 1302.67 1309.06 1466.67 1563.75 1578.55 1593.67 1633.55 1637.06 1676.39 1758.78 1795.29 1823.72 1968.22 2001.82 2031.59 2034.82 2266.47 2310.67 2413.79 2416.25 2418.03 2491.71 4746.81 4747.68 4753.66 4756.85 4772.01 4775.84 4852.47 4860.54 4861.15 4867.63 Zero-point correction= 0.152630 (Hartree/Particle) Thermal correction to Energy= 0.157989 Thermal correction to Enthalpy= 0.158933 Thermal correction to Gibbs Free Energy= 0.124125 Sum of electronic and zero-point Energies= -231.466691 Sum of electronic and thermal Energies= -231.461332 Sum of electronic and thermal Enthalpies= -231.460388 Sum of electronic and thermal Free Energies= -231.495196 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.140 20.845 73.260 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.362 14.884 7.777 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.478 0.976 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.423 0.886 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.591 Vibration 7 0.932 1.085 0.494 Q Log10(Q) Ln(Q) Total Bot 0.806370D-57 -57.093466 -131.462563 Total V=0 0.129261D+14 13.111466 30.190267 Vib (Bot) 0.215134D-69 -69.667290 -160.414864 Vib (Bot) 1 0.948290D+00 -0.023059 -0.053095 Vib (Bot) 2 0.450789D+00 -0.346027 -0.796756 Vib (Bot) 3 0.418915D+00 -0.377874 -0.870087 Vib (Bot) 4 0.415629D+00 -0.381294 -0.877963 Vib (Bot) 5 0.331687D+00 -0.479271 -1.103563 Vib (Bot) 6 0.303265D+00 -0.518177 -1.193147 Vib (Bot) 7 0.266171D+00 -0.574839 -1.323615 Vib (V=0) 0.344859D+01 0.537642 1.237966 Vib (V=0) 1 0.157203D+01 0.196462 0.452369 Vib (V=0) 2 0.117321D+01 0.069375 0.159743 Vib (V=0) 3 0.115230D+01 0.061564 0.141756 Vib (V=0) 4 0.115019D+01 0.060770 0.139927 Vib (V=0) 5 0.110001D+01 0.041398 0.095323 Vib (V=0) 6 0.108478D+01 0.035342 0.081379 Vib (V=0) 7 0.106643D+01 0.027934 0.064320 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128241D+06 5.108027 11.761667 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047711 -0.000007970 0.000079319 2 6 -0.000228558 -0.000023786 -0.000100347 3 1 -0.000034127 0.000013295 0.000003746 4 1 0.000069753 -0.000019630 0.000035268 5 6 0.000130313 0.000074791 0.000101008 6 1 0.000131796 0.000003585 0.000046536 7 1 -0.000092704 -0.000035681 -0.000014236 8 1 0.000098578 -0.000005341 0.000053011 9 6 -0.000129473 0.000073966 -0.000100647 10 6 0.000229580 -0.000022941 0.000102346 11 1 0.000092041 -0.000035291 0.000013935 12 1 -0.000097066 -0.000006019 -0.000053131 13 6 -0.000046627 -0.000007346 -0.000078180 14 1 -0.000135804 0.000003588 -0.000048022 15 1 0.000032036 0.000012833 -0.000004673 16 1 -0.000067448 -0.000018052 -0.000035933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229580 RMS 0.000080241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050882 RMS 0.000012672 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 --- -0.02857 0.00159 0.00492 0.00596 0.00622 Eigenvalues --- 0.00762 0.00773 0.00812 0.01057 0.01378 Eigenvalues --- 0.01540 0.01628 0.01652 0.01670 0.01720 Eigenvalues --- 0.02069 0.02104 0.02391 0.02419 0.02622 Eigenvalues --- 0.03081 0.03568 0.03665 0.05126 0.06135 Eigenvalues --- 0.06528 0.06976 0.08607 0.19808 0.23520 Eigenvalues --- 0.23618 0.25284 0.26367 0.26495 0.26731 Eigenvalues --- 0.28233 0.29830 0.31267 0.31726 0.32398 Eigenvalues --- 0.38942 0.38974 Eigenvectors required to have negative eigenvalues: R19 R5 R23 R21 R14 1 -0.30666 0.30364 -0.20131 -0.20130 0.19876 R6 R7 R16 R22 R24 1 0.19875 0.12135 0.12133 -0.11982 -0.11980 Angle between quadratic step and forces= 37.68 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053981 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62553 0.00000 0.00000 -0.00020 -0.00020 2.62534 R2 2.03336 0.00000 0.00000 -0.00003 -0.00003 2.03333 R3 2.02998 -0.00001 0.00000 0.00004 0.00004 2.03002 R4 5.05784 -0.00001 0.00000 0.00051 0.00050 5.05834 R5 3.81580 0.00001 0.00000 0.00226 0.00226 3.81806 R6 4.64195 0.00000 0.00000 0.00135 0.00135 4.64331 R7 4.51816 0.00003 0.00000 0.00254 0.00254 4.52070 R8 2.62547 -0.00002 0.00000 -0.00014 -0.00013 2.62534 R9 2.03311 0.00000 0.00000 -0.00005 -0.00005 2.03306 R10 5.05749 -0.00001 0.00000 0.00085 0.00085 5.05834 R11 5.24536 0.00001 0.00000 0.00217 0.00217 5.24753 R12 5.05788 -0.00001 0.00000 0.00046 0.00046 5.05834 R13 5.24793 0.00000 0.00000 -0.00040 -0.00040 5.24753 R14 4.64204 0.00000 0.00000 0.00126 0.00126 4.64331 R15 5.24778 0.00000 0.00000 -0.00025 -0.00025 5.24753 R16 4.51805 0.00003 0.00000 0.00264 0.00264 4.52070 R17 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R18 2.02993 0.00000 0.00000 0.00009 0.00009 2.03002 R19 3.81633 0.00002 0.00000 0.00173 0.00173 3.81806 R20 5.05743 -0.00001 0.00000 0.00091 0.00091 5.05834 R21 4.64359 -0.00001 0.00000 -0.00028 -0.00028 4.64331 R22 4.51805 0.00005 0.00000 0.00264 0.00264 4.52069 R23 4.64365 -0.00001 0.00000 -0.00034 -0.00034 4.64331 R24 4.51796 0.00005 0.00000 0.00273 0.00273 4.52069 R25 5.24521 0.00002 0.00000 0.00232 0.00232 5.24753 R26 2.62547 -0.00002 0.00000 -0.00013 -0.00013 2.62534 R27 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R28 2.02993 0.00000 0.00000 0.00009 0.00009 2.03002 R29 2.62553 0.00000 0.00000 -0.00019 -0.00019 2.62534 R30 2.03311 0.00000 0.00000 -0.00005 -0.00005 2.03306 R31 2.03336 0.00000 0.00000 -0.00003 -0.00003 2.03333 R32 2.02998 -0.00001 0.00000 0.00004 0.00004 2.03002 A1 2.07663 0.00001 0.00000 0.00044 0.00044 2.07707 A2 2.07488 -0.00001 0.00000 -0.00013 -0.00013 2.07474 A3 1.46226 -0.00001 0.00000 -0.00010 -0.00010 1.46216 A4 2.22306 -0.00001 0.00000 -0.00078 -0.00078 2.22228 A5 1.98636 0.00001 0.00000 0.00015 0.00015 1.98651 A6 2.28808 -0.00001 0.00000 -0.00045 -0.00045 2.28763 A7 1.52069 -0.00001 0.00000 -0.00088 -0.00088 1.51981 A8 1.49268 0.00000 0.00000 0.00030 0.00030 1.49297 A9 1.43474 0.00002 0.00000 0.00095 0.00095 1.43568 A10 2.14073 0.00001 0.00000 0.00019 0.00019 2.14092 A11 0.85178 0.00000 0.00000 -0.00009 -0.00009 0.85169 A12 0.85960 -0.00001 0.00000 -0.00030 -0.00030 0.85930 A13 0.76106 0.00000 0.00000 -0.00029 -0.00029 0.76077 A14 2.10330 0.00000 0.00000 -0.00016 -0.00016 2.10314 A15 2.06235 0.00000 0.00000 0.00048 0.00048 2.06283 A16 1.67933 0.00000 0.00000 0.00011 0.00011 1.67943 A17 1.86619 0.00000 0.00000 0.00021 0.00021 1.86640 A18 2.06227 0.00001 0.00000 0.00056 0.00056 2.06283 A19 1.67918 0.00001 0.00000 0.00026 0.00026 1.67943 A20 1.86635 0.00000 0.00000 0.00006 0.00006 1.86640 A21 1.90797 0.00001 0.00000 0.00165 0.00165 1.90962 A22 1.51342 0.00001 0.00000 0.00179 0.00179 1.51520 A23 1.90853 0.00001 0.00000 0.00109 0.00109 1.90962 A24 1.51410 0.00001 0.00000 0.00110 0.00110 1.51520 A25 0.93513 0.00000 0.00000 -0.00024 -0.00024 0.93489 A26 1.03796 -0.00001 0.00000 -0.00035 -0.00035 1.03761 A27 1.03805 -0.00001 0.00000 -0.00044 -0.00044 1.03761 A28 0.95707 -0.00001 0.00000 -0.00056 -0.00056 0.95651 A29 2.07659 0.00001 0.00000 0.00049 0.00049 2.07707 A30 2.07478 -0.00001 0.00000 -0.00004 -0.00004 2.07474 A31 1.46242 0.00000 0.00000 -0.00026 -0.00026 1.46216 A32 2.22243 0.00000 0.00000 -0.00015 -0.00015 2.22228 A33 1.98653 0.00000 0.00000 -0.00002 -0.00002 1.98651 A34 2.28890 -0.00002 0.00000 -0.00127 -0.00127 2.28763 A35 1.52090 -0.00003 0.00000 -0.00109 -0.00109 1.51981 A36 1.49397 -0.00001 0.00000 -0.00100 -0.00100 1.49298 A37 1.43522 0.00002 0.00000 0.00046 0.00046 1.43568 A38 2.14058 0.00001 0.00000 0.00034 0.00034 2.14092 A39 0.85167 0.00000 0.00000 0.00002 0.00002 0.85169 A40 0.85962 -0.00001 0.00000 -0.00031 -0.00031 0.85930 A41 0.76094 0.00000 0.00000 -0.00017 -0.00017 0.76077 A42 0.85166 0.00000 0.00000 0.00003 0.00003 0.85169 A43 0.85962 -0.00001 0.00000 -0.00032 -0.00032 0.85930 A44 1.46240 0.00000 0.00000 -0.00024 -0.00024 1.46216 A45 2.28886 -0.00002 0.00000 -0.00122 -0.00122 2.28763 A46 0.76094 0.00000 0.00000 -0.00017 -0.00017 0.76077 A47 2.22240 0.00000 0.00000 -0.00012 -0.00012 2.22228 A48 1.52087 -0.00003 0.00000 -0.00107 -0.00106 1.51981 A49 1.43528 0.00002 0.00000 0.00040 0.00040 1.43568 A50 1.49392 -0.00001 0.00000 -0.00095 -0.00095 1.49298 A51 2.14064 0.00001 0.00000 0.00028 0.00028 2.14092 A52 2.07659 0.00001 0.00000 0.00048 0.00048 2.07707 A53 2.07478 0.00000 0.00000 -0.00003 -0.00003 2.07474 A54 1.98653 0.00000 0.00000 -0.00002 -0.00002 1.98651 A55 0.93514 0.00000 0.00000 -0.00025 -0.00025 0.93489 A56 1.03808 -0.00001 0.00000 -0.00047 -0.00047 1.03761 A57 1.67920 0.00001 0.00000 0.00023 0.00023 1.67943 A58 1.90842 0.00001 0.00000 0.00120 0.00120 1.90962 A59 1.03800 -0.00001 0.00000 -0.00039 -0.00039 1.03761 A60 0.95713 -0.00001 0.00000 -0.00061 -0.00061 0.95651 A61 1.86640 0.00000 0.00000 0.00000 0.00000 1.86640 A62 1.51398 0.00001 0.00000 0.00122 0.00122 1.51520 A63 1.67935 0.00000 0.00000 0.00009 0.00009 1.67943 A64 1.90786 0.00001 0.00000 0.00176 0.00176 1.90962 A65 1.86624 0.00000 0.00000 0.00017 0.00017 1.86640 A66 1.51329 0.00001 0.00000 0.00191 0.00191 1.51520 A67 2.10330 0.00000 0.00000 -0.00015 -0.00015 2.10314 A68 2.06226 0.00001 0.00000 0.00057 0.00057 2.06283 A69 2.06234 0.00000 0.00000 0.00049 0.00048 2.06283 A70 0.85176 0.00000 0.00000 -0.00007 -0.00007 0.85169 A71 0.85961 -0.00001 0.00000 -0.00031 -0.00031 0.85930 A72 1.46225 -0.00001 0.00000 -0.00009 -0.00009 1.46216 A73 2.28802 -0.00001 0.00000 -0.00038 -0.00038 2.28763 A74 0.76106 0.00000 0.00000 -0.00029 -0.00029 0.76077 A75 2.22302 -0.00001 0.00000 -0.00074 -0.00074 2.22228 A76 1.52065 -0.00001 0.00000 -0.00084 -0.00084 1.51981 A77 1.43481 0.00002 0.00000 0.00087 0.00087 1.43568 A78 1.49261 0.00000 0.00000 0.00036 0.00036 1.49297 A79 2.14081 0.00001 0.00000 0.00011 0.00011 2.14092 A80 2.07664 0.00001 0.00000 0.00043 0.00043 2.07707 A81 2.07486 -0.00001 0.00000 -0.00012 -0.00012 2.07474 A82 1.98637 0.00001 0.00000 0.00014 0.00014 1.98651 D1 -3.10219 0.00000 0.00000 -0.00049 -0.00049 -3.10268 D2 -0.31793 0.00003 0.00000 0.00236 0.00236 -0.31557 D3 -2.33966 0.00001 0.00000 0.00013 0.00013 -2.33953 D4 -1.98378 0.00001 0.00000 -0.00006 -0.00006 -1.98384 D5 0.62643 -0.00001 0.00000 -0.00140 -0.00140 0.62503 D6 -2.87249 0.00003 0.00000 0.00145 0.00146 -2.87104 D7 1.38896 0.00001 0.00000 -0.00077 -0.00077 1.38819 D8 1.74484 0.00001 0.00000 -0.00096 -0.00096 1.74388 D9 -0.76223 -0.00001 0.00000 -0.00093 -0.00093 -0.76316 D10 2.02204 0.00002 0.00000 0.00192 0.00192 2.02396 D11 0.00031 0.00000 0.00000 -0.00031 -0.00031 0.00000 D12 0.35618 0.00000 0.00000 -0.00049 -0.00049 0.35568 D13 -1.17273 -0.00002 0.00000 -0.00208 -0.00208 -1.17481 D14 1.61153 0.00001 0.00000 0.00077 0.00077 1.61230 D15 -0.41020 0.00000 0.00000 -0.00146 -0.00146 -0.41166 D16 -0.05433 0.00000 0.00000 -0.00164 -0.00164 -0.05597 D17 0.39391 0.00000 0.00000 0.00043 0.00043 0.39434 D18 0.85279 0.00001 0.00000 0.00044 0.00044 0.85323 D19 -0.00059 0.00000 0.00000 0.00059 0.00059 0.00000 D20 2.14220 0.00001 0.00000 0.00177 0.00177 2.14397 D21 2.54915 0.00000 0.00000 0.00075 0.00075 2.54989 D22 3.00802 0.00001 0.00000 0.00077 0.00077 3.00879 D23 2.15464 0.00000 0.00000 0.00091 0.00091 2.15555 D24 -1.98575 0.00001 0.00000 0.00209 0.00209 -1.98366 D25 3.10042 0.00000 0.00000 -0.00111 -0.00111 3.09930 D26 -2.72389 0.00000 0.00000 -0.00110 -0.00110 -2.72499 D27 2.70591 -0.00001 0.00000 -0.00095 -0.00095 2.70497 D28 -1.43448 0.00001 0.00000 0.00023 0.00023 -1.43425 D29 2.07187 0.00000 0.00000 -0.00090 -0.00090 2.07097 D30 2.53075 0.00000 0.00000 -0.00088 -0.00088 2.52987 D31 1.67736 -0.00001 0.00000 -0.00073 -0.00073 1.67663 D32 -2.46303 0.00001 0.00000 0.00045 0.00045 -2.46258 D33 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Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 23 15:50:06 2012.