Entering Link 1 = C:\G09W\l1.exe PID= 10440. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 11-Mar-2014 ****************************************** ---------------------------------------------------------- # opt=(calcfc,ts,noeigen) b3lyp/6-31g(d) geom=connectivity ---------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.59617 0.94424 -0.37226 C 1.01102 -1.17098 0.36643 C -0.57763 0.42512 -1.20913 C -1.4312 1.23001 -0.33964 C -2.06318 0.45631 0.54264 C -1.81262 -1.00722 0.22267 C -0.67037 -0.90184 -0.79328 H -0.19685 0.7584 -2.14904 C 0.84252 -0.25298 1.40018 C 1.18674 1.02575 0.93234 H 0.42379 -0.46625 2.3595 H 1.02802 1.93339 1.47456 C 1.92046 -0.50704 -0.66243 H 1.7728 -0.82419 -1.68241 H 2.95598 -0.69607 -0.37805 H -0.46096 -1.72445 -1.44773 H 0.99131 -2.23329 0.50797 H 1.94688 1.7599 -0.96843 H -2.69016 -1.42489 -0.26909 H -1.58564 -1.61403 1.08686 H -1.48419 2.29776 -0.38541 H -2.71245 0.78549 1.32609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.3865 calculate D2E/DX2 analytically ! ! R2 R(1,8) 2.5311 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.3698 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.5151 calculate D2E/DX2 analytically ! ! R5 R(1,18) 1.0695 calculate D2E/DX2 analytically ! ! R6 R(2,7) 2.0602 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.3928 calculate D2E/DX2 analytically ! ! R8 R(2,13) 1.5253 calculate D2E/DX2 analytically ! ! R9 R(2,16) 2.4009 calculate D2E/DX2 analytically ! ! R10 R(2,17) 1.0719 calculate D2E/DX2 analytically ! ! R11 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R12 R(3,7) 1.3937 calculate D2E/DX2 analytically ! ! R13 R(3,8) 1.0675 calculate D2E/DX2 analytically ! ! R14 R(4,5) 1.3328 calculate D2E/DX2 analytically ! ! R15 R(4,21) 1.07 calculate D2E/DX2 analytically ! ! R16 R(5,6) 1.5189 calculate D2E/DX2 analytically ! ! R17 R(5,22) 1.0694 calculate D2E/DX2 analytically ! ! R18 R(6,7) 1.5323 calculate D2E/DX2 analytically ! ! R19 R(6,19) 1.0892 calculate D2E/DX2 analytically ! ! R20 R(6,20) 1.0801 calculate D2E/DX2 analytically ! ! R21 R(7,13) 2.624 calculate D2E/DX2 analytically ! ! R22 R(7,14) 2.6011 calculate D2E/DX2 analytically ! ! R23 R(7,16) 1.0718 calculate D2E/DX2 analytically ! ! R24 R(7,17) 2.4954 calculate D2E/DX2 analytically ! ! R25 R(9,10) 1.4045 calculate D2E/DX2 analytically ! ! R26 R(9,11) 1.0682 calculate D2E/DX2 analytically ! ! R27 R(10,12) 1.0691 calculate D2E/DX2 analytically ! ! R28 R(13,14) 1.0783 calculate D2E/DX2 analytically ! ! R29 R(13,15) 1.0904 calculate D2E/DX2 analytically ! ! A1 A(3,1,10) 94.2822 calculate D2E/DX2 analytically ! ! A2 A(3,1,13) 85.3797 calculate D2E/DX2 analytically ! ! A3 A(3,1,18) 105.6125 calculate D2E/DX2 analytically ! ! A4 A(8,1,10) 117.4653 calculate D2E/DX2 analytically ! ! A5 A(8,1,13) 86.9535 calculate D2E/DX2 analytically ! ! A6 A(8,1,18) 84.0871 calculate D2E/DX2 analytically ! ! A7 A(10,1,13) 107.6613 calculate D2E/DX2 analytically ! ! A8 A(10,1,18) 125.7023 calculate D2E/DX2 analytically ! ! A9 A(13,1,18) 123.6141 calculate D2E/DX2 analytically ! ! A10 A(7,2,9) 103.4717 calculate D2E/DX2 analytically ! ! A11 A(9,2,13) 106.6121 calculate D2E/DX2 analytically ! ! A12 A(9,2,16) 129.6891 calculate D2E/DX2 analytically ! ! A13 A(9,2,17) 123.574 calculate D2E/DX2 analytically ! ! A14 A(13,2,16) 87.4899 calculate D2E/DX2 analytically ! ! A15 A(13,2,17) 122.1029 calculate D2E/DX2 analytically ! ! A16 A(16,2,17) 81.954 calculate D2E/DX2 analytically ! ! A17 A(1,3,4) 101.7556 calculate D2E/DX2 analytically ! ! A18 A(1,3,7) 99.3862 calculate D2E/DX2 analytically ! ! A19 A(4,3,7) 107.9526 calculate D2E/DX2 analytically ! ! A20 A(4,3,8) 124.1036 calculate D2E/DX2 analytically ! ! A21 A(7,3,8) 125.7132 calculate D2E/DX2 analytically ! ! A22 A(3,4,5) 110.57 calculate D2E/DX2 analytically ! ! A23 A(3,4,21) 123.6057 calculate D2E/DX2 analytically ! ! A24 A(5,4,21) 125.7385 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 109.9781 calculate D2E/DX2 analytically ! ! A26 A(4,5,22) 126.4509 calculate D2E/DX2 analytically ! ! A27 A(6,5,22) 123.4395 calculate D2E/DX2 analytically ! ! A28 A(5,6,7) 101.3248 calculate D2E/DX2 analytically ! ! A29 A(5,6,19) 109.3707 calculate D2E/DX2 analytically ! ! A30 A(5,6,20) 114.0446 calculate D2E/DX2 analytically ! ! A31 A(7,6,19) 109.1241 calculate D2E/DX2 analytically ! ! A32 A(7,6,20) 114.361 calculate D2E/DX2 analytically ! ! A33 A(19,6,20) 108.3683 calculate D2E/DX2 analytically ! ! A34 A(2,7,3) 103.7709 calculate D2E/DX2 analytically ! ! A35 A(2,7,6) 103.0716 calculate D2E/DX2 analytically ! ! A36 A(2,7,14) 55.2317 calculate D2E/DX2 analytically ! ! A37 A(3,7,6) 108.2355 calculate D2E/DX2 analytically ! ! A38 A(3,7,13) 78.8091 calculate D2E/DX2 analytically ! ! A39 A(3,7,14) 78.8764 calculate D2E/DX2 analytically ! ! A40 A(3,7,16) 122.3805 calculate D2E/DX2 analytically ! ! A41 A(3,7,17) 128.2645 calculate D2E/DX2 analytically ! ! A42 A(6,7,13) 135.5042 calculate D2E/DX2 analytically ! ! A43 A(6,7,14) 158.2599 calculate D2E/DX2 analytically ! ! A44 A(6,7,16) 119.8469 calculate D2E/DX2 analytically ! ! A45 A(6,7,17) 96.5432 calculate D2E/DX2 analytically ! ! A46 A(13,7,16) 87.3067 calculate D2E/DX2 analytically ! ! A47 A(13,7,17) 52.9009 calculate D2E/DX2 analytically ! ! A48 A(14,7,16) 68.3264 calculate D2E/DX2 analytically ! ! A49 A(14,7,17) 64.4509 calculate D2E/DX2 analytically ! ! A50 A(16,7,17) 77.2204 calculate D2E/DX2 analytically ! ! A51 A(2,9,10) 108.8577 calculate D2E/DX2 analytically ! ! A52 A(2,9,11) 125.6184 calculate D2E/DX2 analytically ! ! A53 A(10,9,11) 125.2402 calculate D2E/DX2 analytically ! ! A54 A(1,10,9) 109.6544 calculate D2E/DX2 analytically ! ! A55 A(1,10,12) 125.3057 calculate D2E/DX2 analytically ! ! A56 A(9,10,12) 124.5848 calculate D2E/DX2 analytically ! ! A57 A(1,13,2) 99.215 calculate D2E/DX2 analytically ! ! A58 A(1,13,7) 86.6939 calculate D2E/DX2 analytically ! ! A59 A(1,13,14) 115.6947 calculate D2E/DX2 analytically ! ! A60 A(1,13,15) 108.6257 calculate D2E/DX2 analytically ! ! A61 A(2,13,14) 115.3648 calculate D2E/DX2 analytically ! ! A62 A(2,13,15) 108.3523 calculate D2E/DX2 analytically ! ! A63 A(7,13,15) 157.6098 calculate D2E/DX2 analytically ! ! A64 A(14,13,15) 109.0119 calculate D2E/DX2 analytically ! ! D1 D(10,1,3,4) 36.001 calculate D2E/DX2 analytically ! ! D2 D(10,1,3,7) -74.7009 calculate D2E/DX2 analytically ! ! D3 D(13,1,3,4) 143.4093 calculate D2E/DX2 analytically ! ! D4 D(13,1,3,7) 32.7074 calculate D2E/DX2 analytically ! ! D5 D(18,1,3,4) -92.9422 calculate D2E/DX2 analytically ! ! D6 D(18,1,3,7) 156.3559 calculate D2E/DX2 analytically ! ! D7 D(3,1,10,9) 69.4537 calculate D2E/DX2 analytically ! ! D8 D(3,1,10,12) -103.0777 calculate D2E/DX2 analytically ! ! D9 D(8,1,10,9) 78.8384 calculate D2E/DX2 analytically ! ! D10 D(8,1,10,12) -93.693 calculate D2E/DX2 analytically ! ! D11 D(13,1,10,9) -17.0529 calculate D2E/DX2 analytically ! ! D12 D(13,1,10,12) 170.4156 calculate D2E/DX2 analytically ! ! D13 D(18,1,10,9) -177.8309 calculate D2E/DX2 analytically ! ! D14 D(18,1,10,12) 9.6377 calculate D2E/DX2 analytically ! ! D15 D(3,1,13,2) -66.7519 calculate D2E/DX2 analytically ! ! D16 D(3,1,13,7) -16.4766 calculate D2E/DX2 analytically ! ! D17 D(3,1,13,14) 57.2805 calculate D2E/DX2 analytically ! ! D18 D(3,1,13,15) -179.7864 calculate D2E/DX2 analytically ! ! D19 D(8,1,13,2) -91.6097 calculate D2E/DX2 analytically ! ! D20 D(8,1,13,7) -41.3344 calculate D2E/DX2 analytically ! ! D21 D(8,1,13,14) 32.4227 calculate D2E/DX2 analytically ! ! D22 D(8,1,13,15) 155.3558 calculate D2E/DX2 analytically ! ! D23 D(10,1,13,2) 26.2796 calculate D2E/DX2 analytically ! ! D24 D(10,1,13,7) 76.5549 calculate D2E/DX2 analytically ! ! D25 D(10,1,13,14) 150.312 calculate D2E/DX2 analytically ! ! D26 D(10,1,13,15) -86.7548 calculate D2E/DX2 analytically ! ! D27 D(18,1,13,2) -172.446 calculate D2E/DX2 analytically ! ! D28 D(18,1,13,7) -122.1707 calculate D2E/DX2 analytically ! ! D29 D(18,1,13,14) -48.4136 calculate D2E/DX2 analytically ! ! D30 D(18,1,13,15) 74.5195 calculate D2E/DX2 analytically ! ! D31 D(9,2,7,3) 61.3056 calculate D2E/DX2 analytically ! ! D32 D(9,2,7,6) -51.5034 calculate D2E/DX2 analytically ! ! D33 D(9,2,7,14) 126.9786 calculate D2E/DX2 analytically ! ! D34 D(7,2,9,10) -78.6104 calculate D2E/DX2 analytically ! ! D35 D(7,2,9,11) 95.5175 calculate D2E/DX2 analytically ! ! D36 D(13,2,9,10) 18.5799 calculate D2E/DX2 analytically ! ! D37 D(13,2,9,11) -167.2922 calculate D2E/DX2 analytically ! ! D38 D(16,2,9,10) -82.2679 calculate D2E/DX2 analytically ! ! D39 D(16,2,9,11) 91.86 calculate D2E/DX2 analytically ! ! D40 D(17,2,9,10) 168.3097 calculate D2E/DX2 analytically ! ! D41 D(17,2,9,11) -17.5624 calculate D2E/DX2 analytically ! ! D42 D(9,2,13,1) -26.6794 calculate D2E/DX2 analytically ! ! D43 D(9,2,13,14) -150.9441 calculate D2E/DX2 analytically ! ! D44 D(9,2,13,15) 86.569 calculate D2E/DX2 analytically ! ! D45 D(16,2,13,1) 104.1644 calculate D2E/DX2 analytically ! ! D46 D(16,2,13,14) -20.1003 calculate D2E/DX2 analytically ! ! D47 D(16,2,13,15) -142.5872 calculate D2E/DX2 analytically ! ! D48 D(17,2,13,1) -176.9573 calculate D2E/DX2 analytically ! ! D49 D(17,2,13,14) 58.778 calculate D2E/DX2 analytically ! ! D50 D(17,2,13,15) -63.7089 calculate D2E/DX2 analytically ! ! D51 D(1,3,4,5) -106.1179 calculate D2E/DX2 analytically ! ! D52 D(1,3,4,21) 70.6837 calculate D2E/DX2 analytically ! ! D53 D(7,3,4,5) -2.0816 calculate D2E/DX2 analytically ! ! D54 D(7,3,4,21) 174.7199 calculate D2E/DX2 analytically ! ! D55 D(8,3,4,5) 161.749 calculate D2E/DX2 analytically ! ! D56 D(8,3,4,21) -21.4494 calculate D2E/DX2 analytically ! ! D57 D(1,3,7,2) 6.9546 calculate D2E/DX2 analytically ! ! D58 D(1,3,7,6) 115.9761 calculate D2E/DX2 analytically ! ! D59 D(1,3,7,13) -18.4824 calculate D2E/DX2 analytically ! ! D60 D(1,3,7,14) -42.7622 calculate D2E/DX2 analytically ! ! D61 D(1,3,7,16) -97.9858 calculate D2E/DX2 analytically ! ! D62 D(1,3,7,17) 1.6032 calculate D2E/DX2 analytically ! ! D63 D(4,3,7,2) -98.7472 calculate D2E/DX2 analytically ! ! D64 D(4,3,7,6) 10.2744 calculate D2E/DX2 analytically ! ! D65 D(4,3,7,13) -124.1842 calculate D2E/DX2 analytically ! ! D66 D(4,3,7,14) -148.464 calculate D2E/DX2 analytically ! ! D67 D(4,3,7,16) 156.3124 calculate D2E/DX2 analytically ! ! D68 D(4,3,7,17) -104.0986 calculate D2E/DX2 analytically ! ! D69 D(8,3,7,2) 97.7514 calculate D2E/DX2 analytically ! ! D70 D(8,3,7,6) -153.2271 calculate D2E/DX2 analytically ! ! D71 D(8,3,7,13) 72.3143 calculate D2E/DX2 analytically ! ! D72 D(8,3,7,14) 48.0345 calculate D2E/DX2 analytically ! ! D73 D(8,3,7,16) -7.189 calculate D2E/DX2 analytically ! ! D74 D(8,3,7,17) 92.4 calculate D2E/DX2 analytically ! ! D75 D(3,4,5,6) -7.1892 calculate D2E/DX2 analytically ! ! D76 D(3,4,5,22) 176.8885 calculate D2E/DX2 analytically ! ! D77 D(21,4,5,6) 176.0927 calculate D2E/DX2 analytically ! ! D78 D(21,4,5,22) 0.1705 calculate D2E/DX2 analytically ! ! D79 D(4,5,6,7) 12.5889 calculate D2E/DX2 analytically ! ! D80 D(4,5,6,19) -102.5352 calculate D2E/DX2 analytically ! ! D81 D(4,5,6,20) 135.9558 calculate D2E/DX2 analytically ! ! D82 D(22,5,6,7) -171.3415 calculate D2E/DX2 analytically ! ! D83 D(22,5,6,19) 73.5344 calculate D2E/DX2 analytically ! ! D84 D(22,5,6,20) -47.9746 calculate D2E/DX2 analytically ! ! D85 D(5,6,7,2) 95.8599 calculate D2E/DX2 analytically ! ! D86 D(5,6,7,3) -13.6391 calculate D2E/DX2 analytically ! ! D87 D(5,6,7,13) 78.869 calculate D2E/DX2 analytically ! ! D88 D(5,6,7,14) 92.4917 calculate D2E/DX2 analytically ! ! D89 D(5,6,7,16) -160.6878 calculate D2E/DX2 analytically ! ! D90 D(5,6,7,17) 120.3167 calculate D2E/DX2 analytically ! ! D91 D(19,6,7,2) -148.8332 calculate D2E/DX2 analytically ! ! D92 D(19,6,7,3) 101.6678 calculate D2E/DX2 analytically ! ! D93 D(19,6,7,13) -165.8241 calculate D2E/DX2 analytically ! ! D94 D(19,6,7,14) -152.2014 calculate D2E/DX2 analytically ! ! D95 D(19,6,7,16) -45.3809 calculate D2E/DX2 analytically ! ! D96 D(19,6,7,17) -124.3764 calculate D2E/DX2 analytically ! ! D97 D(20,6,7,2) -27.2902 calculate D2E/DX2 analytically ! ! D98 D(20,6,7,3) -136.7892 calculate D2E/DX2 analytically ! ! D99 D(20,6,7,13) -44.2811 calculate D2E/DX2 analytically ! ! D100 D(20,6,7,14) -30.6584 calculate D2E/DX2 analytically ! ! D101 D(20,6,7,16) 76.1621 calculate D2E/DX2 analytically ! ! D102 D(20,6,7,17) -2.8334 calculate D2E/DX2 analytically ! ! D103 D(3,7,13,1) 29.5687 calculate D2E/DX2 analytically ! ! D104 D(3,7,13,15) 163.9678 calculate D2E/DX2 analytically ! ! D105 D(6,7,13,1) -75.1331 calculate D2E/DX2 analytically ! ! D106 D(6,7,13,15) 59.266 calculate D2E/DX2 analytically ! ! D107 D(16,7,13,1) 153.3366 calculate D2E/DX2 analytically ! ! D108 D(16,7,13,15) -72.2643 calculate D2E/DX2 analytically ! ! D109 D(17,7,13,1) -130.6719 calculate D2E/DX2 analytically ! ! D110 D(17,7,13,15) 3.7272 calculate D2E/DX2 analytically ! ! D111 D(2,9,10,1) -1.1113 calculate D2E/DX2 analytically ! ! D112 D(2,9,10,12) 171.4859 calculate D2E/DX2 analytically ! ! D113 D(11,9,10,1) -175.2668 calculate D2E/DX2 analytically ! ! D114 D(11,9,10,12) -2.6697 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 132 maximum allowed number of steps= 132. 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 1.596165 0.944235 -0.372255 2 6 0 1.011021 -1.170982 0.366434 3 6 0 -0.577626 0.425122 -1.209131 4 6 0 -1.431203 1.230009 -0.339638 5 6 0 -2.063182 0.456314 0.542641 6 6 0 -1.812615 -1.007223 0.222670 7 6 0 -0.670370 -0.901836 -0.793278 8 1 0 -0.196853 0.758397 -2.149040 9 6 0 0.842522 -0.252976 1.400184 10 6 0 1.186736 1.025747 0.932335 11 1 0 0.423787 -0.466252 2.359496 12 1 0 1.028017 1.933387 1.474562 13 6 0 1.920464 -0.507039 -0.662432 14 1 0 1.772802 -0.824186 -1.682408 15 1 0 2.955981 -0.696071 -0.378051 16 1 0 -0.460957 -1.724448 -1.447728 17 1 0 0.991310 -2.233293 0.507969 18 1 0 1.946880 1.759896 -0.968429 19 1 0 -2.690164 -1.424887 -0.269091 20 1 0 -1.585641 -1.614026 1.086863 21 1 0 -1.484186 2.297764 -0.385409 22 1 0 -2.712451 0.785491 1.326087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.315642 0.000000 3 C 2.386463 2.748409 0.000000 4 C 3.041001 3.496820 1.460293 0.000000 5 C 3.803409 3.482796 2.297075 1.332823 0.000000 6 C 3.972645 2.832032 2.372101 2.338134 1.518916 7 C 2.953374 2.060206 1.393683 2.308553 2.359910 8 H 2.531090 3.392502 1.067469 2.240530 3.289314 9 C 2.267781 1.392755 3.047156 3.224291 3.111525 10 C 1.369756 2.275245 2.838944 2.917746 3.322361 11 H 3.290351 2.194034 3.812148 3.688308 3.215137 12 H 2.170702 3.296262 3.472054 3.135893 3.550455 13 C 1.515113 1.525278 2.721811 3.788826 4.271965 14 H 2.207943 2.213217 2.703567 4.035889 4.615766 15 H 2.130666 2.136040 3.799230 4.791518 5.231411 16 H 3.536985 2.400881 2.165916 3.301221 3.359229 17 H 3.352212 1.071879 3.532303 4.310623 4.070026 18 H 1.069452 3.353765 2.865779 3.476723 4.479203 19 H 4.898571 3.763925 2.961254 2.939121 2.142646 20 H 4.335622 2.730926 3.231997 3.185481 2.193292 21 H 3.364636 4.338609 2.237668 1.070048 2.141834 22 H 4.633976 4.314274 3.333868 2.147983 1.069437 6 7 8 9 10 6 C 0.000000 7 C 1.532312 0.000000 8 H 3.369438 2.195150 0.000000 9 C 3.000863 2.742469 3.834080 0.000000 10 C 3.692248 3.184676 3.388313 1.404457 0.000000 11 H 3.140091 3.365546 4.712946 1.068225 2.201123 12 H 4.275934 4.008255 4.001425 2.195478 1.069117 13 C 3.869040 2.624006 2.879994 2.341130 2.330466 14 H 4.064239 2.601090 2.569408 3.270180 3.256164 15 H 4.816346 3.655841 3.897723 2.797349 2.794995 16 H 2.265308 1.071844 2.593474 3.460475 3.992889 17 H 3.073538 2.495436 4.173923 2.177118 3.292358 18 H 4.817620 3.737043 2.644321 3.298725 2.174787 19 H 1.089204 2.151261 3.810189 4.079182 4.741243 20 H 1.080073 2.209042 4.245962 2.801179 3.831234 21 H 3.376472 3.326574 2.671567 3.886925 3.238565 22 H 2.289336 3.392473 4.290160 3.704286 3.926375 11 12 13 14 15 11 H 0.000000 12 H 2.628016 0.000000 13 C 3.372500 3.364355 0.000000 14 H 4.276090 4.257390 1.078303 0.000000 15 H 3.736173 3.750103 1.090367 1.765693 0.000000 16 H 4.106188 4.912899 2.787461 2.419757 3.725216 17 H 2.621577 4.277484 2.283225 2.719203 2.647266 18 H 4.283764 2.615839 2.287646 2.686550 2.720038 19 H 4.186304 5.305016 4.717526 4.719785 5.694032 20 H 2.640981 4.423308 4.071637 4.424008 4.859521 21 H 4.337586 3.146971 4.419876 4.694332 5.355202 22 H 3.531400 3.915458 5.204685 5.635565 6.101658 16 17 18 19 20 16 H 0.000000 17 H 2.488524 0.000000 18 H 4.262401 4.363304 0.000000 19 H 2.539348 3.848453 5.668694 0.000000 20 H 2.775114 2.712800 5.299649 1.759078 0.000000 21 H 4.284123 5.239912 3.521566 3.914849 4.180906 22 H 4.366127 4.847702 5.284282 2.725960 2.661693 21 22 21 H 0.000000 22 H 2.593226 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] Deg. of freedom 60 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 1.596165 0.944235 -0.372255 2 6 0 1.011021 -1.170982 0.366434 3 6 0 -0.577626 0.425122 -1.209131 4 6 0 -1.431203 1.230009 -0.339638 5 6 0 -2.063182 0.456314 0.542641 6 6 0 -1.812615 -1.007223 0.222670 7 6 0 -0.670370 -0.901836 -0.793278 8 1 0 -0.196853 0.758397 -2.149040 9 6 0 0.842522 -0.252976 1.400184 10 6 0 1.186736 1.025747 0.932335 11 1 0 0.423787 -0.466252 2.359496 12 1 0 1.028017 1.933387 1.474562 13 6 0 1.920464 -0.507039 -0.662432 14 1 0 1.772802 -0.824186 -1.682408 15 1 0 2.955981 -0.696071 -0.378051 16 1 0 -0.460957 -1.724448 -1.447728 17 1 0 0.991310 -2.233293 0.507969 18 1 0 1.946880 1.759896 -0.968429 19 1 0 -2.690164 -1.424887 -0.269091 20 1 0 -1.585641 -1.614026 1.086863 21 1 0 -1.484186 2.297764 -0.385409 22 1 0 -2.712451 0.785491 1.326087 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3981805 1.3665934 1.2931619 Standard basis: 6-31G(d) (6D, 7F) There are 174 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 174 basis functions, 328 primitive gaussians, 174 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 525.1802909335 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -388.164844127 A.U. after 15 cycles Convg = 0.6108D-08 -V/T = 2.0088 Range of M.O.s used for correlation: 1 174 NBasis= 174 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 174 NOA= 36 NOB= 36 NVA= 138 NVB= 138 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5. 63 vectors produced by pass 0 Test12= 7.20D-11 1.45D-07 XBig12= 1.19D-01 1.40D-01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.20D-11 1.45D-07 XBig12= 2.43D-02 7.22D-02. 63 vectors produced by pass 2 Test12= 7.20D-11 1.45D-07 XBig12= 8.15D-05 1.30D-03. 63 vectors produced by pass 3 Test12= 7.20D-11 1.45D-07 XBig12= 1.82D-07 4.83D-05. 30 vectors produced by pass 4 Test12= 7.20D-11 1.45D-07 XBig12= 1.93D-10 1.82D-06. Inverted reduced A of dimension 282 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. ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18512 -10.17994 -10.17859 -10.17642 -10.17602 Alpha occ. eigenvalues -- -10.17210 -10.16866 -10.16771 -10.16666 -10.16518 Alpha occ. eigenvalues -- -0.86106 -0.82832 -0.70996 -0.70169 -0.68307 Alpha occ. eigenvalues -- -0.67813 -0.55092 -0.54734 -0.52758 -0.51299 Alpha occ. eigenvalues -- -0.50770 -0.49516 -0.44593 -0.41612 -0.38734 Alpha occ. eigenvalues -- -0.37848 -0.36559 -0.36397 -0.35441 -0.35001 Alpha occ. eigenvalues -- -0.34303 -0.33363 -0.31248 -0.25580 -0.22913 Alpha occ. eigenvalues -- -0.18482 Alpha virt. eigenvalues -- -0.00601 0.03361 0.05134 0.10127 0.13472 Alpha virt. eigenvalues -- 0.14257 0.15091 0.15391 0.16177 0.16618 Alpha virt. eigenvalues -- 0.17423 0.17929 0.18870 0.19886 0.20928 Alpha virt. eigenvalues -- 0.21526 0.22677 0.23882 0.24237 0.25544 Alpha virt. eigenvalues -- 0.31504 0.33433 0.37349 0.37686 0.42092 Alpha virt. eigenvalues -- 0.44285 0.50315 0.52044 0.53645 0.56003 Alpha virt. eigenvalues -- 0.56377 0.57015 0.58376 0.59400 0.60341 Alpha virt. eigenvalues -- 0.60393 0.61932 0.63628 0.65641 0.66537 Alpha virt. eigenvalues -- 0.69452 0.71557 0.72071 0.73030 0.76954 Alpha virt. eigenvalues -- 0.79214 0.79649 0.80406 0.83158 0.84900 Alpha virt. eigenvalues -- 0.85638 0.85874 0.86488 0.87695 0.88013 Alpha virt. eigenvalues -- 0.89104 0.89437 0.91850 0.93111 0.93965 Alpha virt. eigenvalues -- 0.95451 0.97332 0.99098 1.00166 1.01691 Alpha virt. eigenvalues -- 1.09804 1.14873 1.17161 1.17551 1.22336 Alpha virt. eigenvalues -- 1.28432 1.29844 1.34885 1.37117 1.42414 Alpha virt. eigenvalues -- 1.44582 1.46216 1.47882 1.49302 1.52017 Alpha virt. eigenvalues -- 1.53325 1.54485 1.61745 1.64759 1.69244 Alpha virt. eigenvalues -- 1.73160 1.80920 1.84369 1.87634 1.89383 Alpha virt. eigenvalues -- 1.93465 1.97962 1.98358 1.99874 2.04852 Alpha virt. eigenvalues -- 2.06260 2.07972 2.11547 2.13043 2.13337 Alpha virt. eigenvalues -- 2.14120 2.17370 2.19706 2.24457 2.27701 Alpha virt. eigenvalues -- 2.29915 2.33186 2.34585 2.39224 2.40018 Alpha virt. eigenvalues -- 2.42657 2.45668 2.48876 2.50197 2.53023 Alpha virt. eigenvalues -- 2.54470 2.62231 2.64622 2.66383 2.69167 Alpha virt. eigenvalues -- 2.70027 2.72974 2.74244 2.76996 2.94209 Alpha virt. eigenvalues -- 2.96150 3.00765 3.03362 4.11375 4.21686 Alpha virt. eigenvalues -- 4.25122 4.34912 4.39500 4.48552 4.54026 Alpha virt. eigenvalues -- 4.62676 4.63512 4.69908 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.056480 -0.075111 0.081758 -0.015798 -0.003646 0.000652 2 C -0.075111 5.079023 -0.030238 -0.006381 -0.003509 -0.018166 3 C 0.081758 -0.030238 4.988517 0.445527 -0.040314 -0.077671 4 C -0.015798 -0.006381 0.445527 4.801940 0.654663 -0.054282 5 C -0.003646 -0.003509 -0.040314 0.654663 4.967402 0.371355 6 C 0.000652 -0.018166 -0.077671 -0.054282 0.371355 5.071994 7 C -0.021307 0.123600 0.536142 -0.034348 -0.075436 0.383083 8 H -0.009484 0.001334 0.366996 -0.041672 0.004819 0.007360 9 C -0.046763 0.526542 -0.038801 0.003301 0.019609 -0.008466 10 C 0.563044 -0.039660 0.001384 -0.008415 -0.002750 -0.000058 11 H 0.007200 -0.056596 -0.000200 -0.000053 0.001271 0.000231 12 H -0.058709 0.007311 -0.000146 0.001334 0.000127 -0.000021 13 C 0.377469 0.373633 -0.015017 0.000529 0.000255 0.001913 14 H -0.033063 -0.036015 -0.003167 0.000465 -0.000003 0.000345 15 H -0.032831 -0.030057 0.003075 -0.000071 -0.000031 -0.000070 16 H 0.000398 -0.019746 -0.043933 0.006446 0.004523 -0.044087 17 H 0.005115 0.363967 0.002362 -0.000065 -0.000079 -0.000947 18 H 0.366752 0.005053 -0.008746 0.000271 -0.000004 -0.000025 19 H -0.000127 0.002882 0.001315 -0.003920 -0.031932 0.350122 20 H 0.000153 -0.004352 0.005056 0.002733 -0.029962 0.359731 21 H 0.000092 -0.000054 -0.053674 0.365989 -0.057451 0.008690 22 H 0.000006 0.000105 0.006987 -0.043140 0.364322 -0.050594 7 8 9 10 11 12 1 C -0.021307 -0.009484 -0.046763 0.563044 0.007200 -0.058709 2 C 0.123600 0.001334 0.526542 -0.039660 -0.056596 0.007311 3 C 0.536142 0.366996 -0.038801 0.001384 -0.000200 -0.000146 4 C -0.034348 -0.041672 0.003301 -0.008415 -0.000053 0.001334 5 C -0.075436 0.004819 0.019609 -0.002750 0.001271 0.000127 6 C 0.383083 0.007360 -0.008466 -0.000058 0.000231 -0.000021 7 C 5.072630 -0.052255 -0.025428 -0.022011 -0.000843 -0.000096 8 H -0.052255 0.598354 0.001075 -0.001148 0.000003 -0.000083 9 C -0.025428 0.001075 4.928401 0.519747 0.368649 -0.053700 10 C -0.022011 -0.001148 0.519747 4.835391 -0.049321 0.369274 11 H -0.000843 0.000003 0.368649 -0.049321 0.608656 -0.003956 12 H -0.000096 -0.000083 -0.053700 0.369274 -0.003956 0.616717 13 C -0.025299 -0.001894 -0.069980 -0.060503 0.007042 0.007802 14 H -0.003449 0.001399 0.005869 0.005115 -0.000152 -0.000152 15 H 0.004360 -0.000025 -0.000654 -0.002240 -0.000264 -0.000222 16 H 0.366952 -0.004446 0.001329 0.000625 -0.000064 0.000008 17 H -0.018229 -0.000087 -0.045917 0.008169 -0.004150 -0.000140 18 H 0.001100 -0.000048 0.008278 -0.045662 -0.000151 -0.004610 19 H -0.030066 -0.000065 0.001050 -0.000087 0.000021 -0.000001 20 H -0.037351 -0.000165 0.000552 0.000802 0.001303 0.000004 21 H 0.006280 -0.002026 0.000128 0.000331 -0.000010 0.000252 22 H 0.004553 -0.000179 -0.000571 0.000034 0.000008 0.000008 13 14 15 16 17 18 1 C 0.377469 -0.033063 -0.032831 0.000398 0.005115 0.366752 2 C 0.373633 -0.036015 -0.030057 -0.019746 0.363967 0.005053 3 C -0.015017 -0.003167 0.003075 -0.043933 0.002362 -0.008746 4 C 0.000529 0.000465 -0.000071 0.006446 -0.000065 0.000271 5 C 0.000255 -0.000003 -0.000031 0.004523 -0.000079 -0.000004 6 C 0.001913 0.000345 -0.000070 -0.044087 -0.000947 -0.000025 7 C -0.025299 -0.003449 0.004360 0.366952 -0.018229 0.001100 8 H -0.001894 0.001399 -0.000025 -0.004446 -0.000087 -0.000048 9 C -0.069980 0.005869 -0.000654 0.001329 -0.045917 0.008278 10 C -0.060503 0.005115 -0.002240 0.000625 0.008169 -0.045662 11 H 0.007042 -0.000152 -0.000264 -0.000064 -0.004150 -0.000151 12 H 0.007802 -0.000152 -0.000222 0.000008 -0.000140 -0.004610 13 C 5.077971 0.363522 0.345400 -0.003667 -0.043912 -0.048531 14 H 0.363522 0.594305 -0.036132 0.002891 -0.000624 -0.000976 15 H 0.345400 -0.036132 0.592995 -0.000061 -0.000096 0.000376 16 H -0.003667 0.002891 -0.000061 0.602886 -0.001574 -0.000026 17 H -0.043912 -0.000624 -0.000096 -0.001574 0.608570 -0.000165 18 H -0.048531 -0.000976 0.000376 -0.000026 -0.000165 0.606956 19 H -0.000068 -0.000011 0.000001 -0.001663 -0.000137 0.000001 20 H 0.000272 -0.000011 -0.000013 0.001029 0.002085 0.000000 21 H -0.000008 0.000002 -0.000001 -0.000155 0.000002 0.000199 22 H -0.000004 0.000000 0.000000 -0.000121 0.000005 0.000000 19 20 21 22 1 C -0.000127 0.000153 0.000092 0.000006 2 C 0.002882 -0.004352 -0.000054 0.000105 3 C 0.001315 0.005056 -0.053674 0.006987 4 C -0.003920 0.002733 0.365989 -0.043140 5 C -0.031932 -0.029962 -0.057451 0.364322 6 C 0.350122 0.359731 0.008690 -0.050594 7 C -0.030066 -0.037351 0.006280 0.004553 8 H -0.000065 -0.000165 -0.002026 -0.000179 9 C 0.001050 0.000552 0.000128 -0.000571 10 C -0.000087 0.000802 0.000331 0.000034 11 H 0.000021 0.001303 -0.000010 0.000008 12 H -0.000001 0.000004 0.000252 0.000008 13 C -0.000068 0.000272 -0.000008 -0.000004 14 H -0.000011 -0.000011 0.000002 0.000000 15 H 0.000001 -0.000013 -0.000001 0.000000 16 H -0.001663 0.001029 -0.000155 -0.000121 17 H -0.000137 0.002085 0.000002 0.000005 18 H 0.000001 0.000000 0.000199 0.000000 19 H 0.598490 -0.038185 -0.000246 0.000907 20 H -0.038185 0.594119 -0.000168 -0.000109 21 H -0.000246 -0.000168 0.620333 -0.005005 22 H 0.000907 -0.000109 -0.005005 0.602512 Mulliken atomic charges: 1 1 C -0.162281 2 C -0.163563 3 C -0.127214 4 C -0.075053 5 C -0.143227 6 C -0.301091 7 C -0.152581 8 H 0.132237 9 C -0.094251 10 C -0.072061 11 H 0.121377 12 H 0.119000 13 C -0.286926 14 H 0.139843 15 H 0.156560 16 H 0.132454 17 H 0.125847 18 H 0.119959 19 H 0.151718 20 H 0.142476 21 H 0.116501 22 H 0.120275 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.042323 2 C -0.037716 3 C 0.005023 4 C 0.041448 5 C -0.022953 6 C -0.006896 7 C -0.020126 9 C 0.027126 10 C 0.046939 13 C 0.009477 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.535260 2 C -0.508150 3 C -0.567922 4 C -0.478618 5 C -0.480675 6 C -0.872751 7 C -0.491474 8 H 0.463416 9 C -0.490703 10 C -0.410810 11 H 0.457118 12 H 0.479301 13 C -0.886237 14 H 0.382352 15 H 0.532378 16 H 0.461048 17 H 0.473215 18 H 0.513054 19 H 0.537039 20 H 0.361875 21 H 0.492928 22 H 0.568876 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.022206 2 C -0.034935 3 C -0.104505 4 C 0.014309 5 C 0.088201 6 C 0.026163 7 C -0.030427 8 H 0.000000 9 C -0.033585 10 C 0.068491 11 H 0.000000 12 H 0.000000 13 C 0.028493 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1151.2789 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0774 Y= -0.2875 Z= -0.2216 Tot= 0.3711 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.2013 YY= -56.3746 ZZ= -58.3207 XY= 0.2528 XZ= -2.9879 YZ= 0.0222 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5691 YY= 2.2577 ZZ= 0.3115 XY= 0.2528 XZ= -2.9879 YZ= 0.0222 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9605 YYY= 2.5585 ZZZ= 0.6117 XYY= -0.1824 XXY= -1.8804 XXZ= -0.0672 XZZ= -0.3938 YZZ= 0.6192 YYZ= -0.5088 XYZ= -0.9713 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -841.8949 YYYY= -385.0225 ZZZZ= -331.9936 XXXY= 0.9137 XXXZ= -20.5777 YYYX= -1.7880 YYYZ= 0.4062 ZZZX= -10.6025 ZZZY= -0.5180 XXYY= -203.6882 XXZZ= -200.7747 YYZZ= -119.1860 XXYZ= 2.8126 YYXZ= -1.4090 ZZXY= 1.9878 N-N= 5.251802909335D+02 E-N=-1.949152559864D+03 KE= 3.847857317601D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 187.088 12.513 166.744 -2.967 -9.620 168.753 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004176996 -0.011777671 -0.007008180 2 6 0.000175065 0.004691982 -0.015117049 3 6 -0.010558256 0.012146923 0.005305048 4 6 0.010123804 -0.001221098 -0.017530436 5 6 -0.002732503 -0.019287666 0.004863589 6 6 0.005760440 0.014631411 -0.007821089 7 6 -0.004377254 -0.007690611 0.014698012 8 1 0.003408825 0.003518943 -0.010053471 9 6 0.006018641 0.006313101 0.002587928 10 6 0.001120519 -0.004591756 0.008371553 11 1 -0.004723080 -0.002054512 0.010554806 12 1 -0.001908301 0.010004438 0.006122265 13 6 -0.006680391 0.006313478 0.012327036 14 1 -0.000030394 -0.003339284 -0.009342376 15 1 0.008188868 -0.001966179 0.000237916 16 1 0.000687453 -0.007611550 -0.007077871 17 1 0.001155543 -0.010574773 0.002084754 18 1 0.004387715 0.008475002 -0.005893203 19 1 -0.006969590 -0.004703869 -0.002335918 20 1 0.000334040 -0.006569002 0.007318530 21 1 -0.000531131 0.011792640 -0.000567612 22 1 -0.007027008 0.003500054 0.008275768 ------------------------------------------------------------------- Cartesian Forces: Max 0.019287666 RMS 0.007726460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020271018 RMS 0.003383594 Search for a saddle point. Step number 1 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01268 0.00163 0.00270 0.00388 0.00533 Eigenvalues --- 0.00717 0.00891 0.00985 0.01047 0.01119 Eigenvalues --- 0.01207 0.01344 0.01432 0.01694 0.02027 Eigenvalues --- 0.02480 0.02790 0.02847 0.03030 0.03213 Eigenvalues --- 0.03643 0.03727 0.04129 0.04464 0.04831 Eigenvalues --- 0.05474 0.05857 0.06384 0.07156 0.07886 Eigenvalues --- 0.08036 0.10237 0.10480 0.11078 0.11127 Eigenvalues --- 0.11577 0.11975 0.14734 0.19482 0.21725 Eigenvalues --- 0.23782 0.25067 0.28462 0.29952 0.30374 Eigenvalues --- 0.31938 0.32303 0.34569 0.34817 0.34919 Eigenvalues --- 0.37043 0.37568 0.39465 0.39854 0.39979 Eigenvalues --- 0.40049 0.40507 0.40686 0.47414 0.56333 Eigenvectors required to have negative eigenvalues: R6 R1 R24 R9 R21 1 0.44194 0.35145 0.26250 0.24873 0.22455 D70 D67 R2 D23 D56 1 -0.14959 0.14354 0.13971 -0.12569 0.12411 RFO step: Lambda0=7.967732118D-05 Lambda=-8.16838315D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02787531 RMS(Int)= 0.00044441 Iteration 2 RMS(Cart)= 0.00032009 RMS(Int)= 0.00018496 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00018496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50976 0.00379 0.00000 0.17345 0.17409 4.68385 R2 4.78307 0.00495 0.00000 0.12899 0.12886 4.91193 R3 2.58846 0.01424 0.00000 0.02495 0.02482 2.61329 R4 2.86315 0.00046 0.00000 -0.01195 -0.01228 2.85087 R5 2.02097 0.01119 0.00000 0.02715 0.02715 2.04812 R6 3.89322 -0.00012 0.00000 -0.00233 -0.00230 3.89092 R7 2.63193 0.01351 0.00000 0.03110 0.03116 2.66309 R8 2.88236 -0.00016 0.00000 -0.00925 -0.00890 2.87346 R9 4.53701 0.00321 0.00000 0.02547 0.02562 4.56262 R10 2.02556 0.00768 0.00000 0.02729 0.02729 2.05285 R11 2.75955 -0.00471 0.00000 -0.02496 -0.02504 2.73452 R12 2.63368 0.01268 0.00000 0.03322 0.03332 2.66700 R13 2.01722 0.00746 0.00000 0.02651 0.02629 2.04351 R14 2.51867 0.02027 0.00000 0.03877 0.03861 2.55728 R15 2.02210 0.01182 0.00000 0.02838 0.02838 2.05048 R16 2.87034 -0.00265 0.00000 -0.01844 -0.01847 2.85186 R17 2.02094 0.01141 0.00000 0.02729 0.02729 2.04823 R18 2.89565 -0.00047 0.00000 -0.01406 -0.01390 2.88175 R19 2.05830 0.00847 0.00000 0.02491 0.02491 2.08321 R20 2.04104 0.00962 0.00000 0.02671 0.02671 2.06775 R21 4.95865 0.00190 0.00000 0.04601 0.04583 5.00448 R22 4.91535 0.00181 0.00000 0.05502 0.05485 4.97020 R23 2.02549 0.00671 0.00000 0.02569 0.02549 2.05098 R24 4.71569 0.00271 0.00000 0.01103 0.01102 4.72671 R25 2.65404 0.00153 0.00000 0.00929 0.00920 2.66324 R26 2.01865 0.01174 0.00000 0.02809 0.02809 2.04674 R27 2.02034 0.01188 0.00000 0.02876 0.02876 2.04910 R28 2.03770 0.00701 0.00000 0.02607 0.02597 2.06366 R29 2.06050 0.00817 0.00000 0.02346 0.02346 2.08395 A1 1.64553 0.00144 0.00000 -0.00482 -0.00457 1.64096 A2 1.49016 0.00012 0.00000 -0.01653 -0.01678 1.47338 A3 1.84329 -0.00017 0.00000 0.01581 0.01583 1.85911 A4 2.05016 0.00238 0.00000 -0.01209 -0.01187 2.03828 A5 1.51762 0.00080 0.00000 -0.01364 -0.01370 1.50393 A6 1.46760 -0.00135 0.00000 0.02078 0.02064 1.48824 A7 1.87904 -0.00039 0.00000 0.00043 0.00034 1.87938 A8 2.19392 -0.00082 0.00000 -0.00301 -0.00304 2.19088 A9 2.15747 0.00077 0.00000 0.00346 0.00358 2.16105 A10 1.80592 0.00208 0.00000 0.02601 0.02617 1.83210 A11 1.86073 -0.00062 0.00000 -0.00553 -0.00599 1.85474 A12 2.26350 0.00336 0.00000 0.02965 0.02968 2.29319 A13 2.15677 -0.00150 0.00000 -0.01319 -0.01341 2.14336 A14 1.52699 0.00059 0.00000 0.01508 0.01500 1.54199 A15 2.13110 0.00126 0.00000 -0.00560 -0.00603 2.12506 A16 1.43037 -0.00148 0.00000 0.00018 0.00022 1.43059 A17 1.77597 0.00196 0.00000 0.02030 0.02022 1.79619 A18 1.73462 -0.00130 0.00000 -0.02943 -0.02932 1.70530 A19 1.88413 0.00052 0.00000 0.00390 0.00407 1.88820 A20 2.16602 -0.00043 0.00000 0.00616 0.00586 2.17188 A21 2.19411 -0.00010 0.00000 -0.00088 -0.00132 2.19279 A22 1.92981 -0.00257 0.00000 -0.00497 -0.00505 1.92476 A23 2.15733 0.00123 0.00000 0.00772 0.00776 2.16509 A24 2.19455 0.00134 0.00000 -0.00272 -0.00269 2.19186 A25 1.91948 -0.00030 0.00000 -0.00509 -0.00515 1.91433 A26 2.20698 0.00015 0.00000 -0.00220 -0.00220 2.20479 A27 2.15443 0.00015 0.00000 0.00663 0.00663 2.16106 A28 1.76845 0.00201 0.00000 0.01210 0.01223 1.78069 A29 1.90888 -0.00064 0.00000 0.00412 0.00400 1.91287 A30 1.99045 -0.00064 0.00000 0.00292 0.00272 1.99318 A31 1.90457 0.00024 0.00000 0.00266 0.00258 1.90716 A32 1.99598 -0.00013 0.00000 0.00567 0.00551 2.00148 A33 1.89138 -0.00071 0.00000 -0.02477 -0.02469 1.86669 A34 1.81114 -0.00082 0.00000 0.01085 0.01083 1.82198 A35 1.79894 0.00153 0.00000 0.01917 0.01921 1.81815 A36 0.96398 0.00077 0.00000 -0.00622 -0.00619 0.95778 A37 1.88907 0.00033 0.00000 -0.01048 -0.01081 1.87826 A38 1.37548 -0.00084 0.00000 0.01869 0.01873 1.39421 A39 1.37665 -0.00080 0.00000 0.01218 0.01226 1.38891 A40 2.13594 -0.00051 0.00000 -0.01297 -0.01303 2.12291 A41 2.23864 0.00079 0.00000 0.01648 0.01645 2.25509 A42 2.36499 0.00111 0.00000 0.01110 0.01120 2.37620 A43 2.76216 0.00234 0.00000 0.01309 0.01315 2.77531 A44 2.09172 -0.00016 0.00000 0.00104 0.00066 2.09238 A45 1.68500 0.00046 0.00000 0.01403 0.01409 1.69908 A46 1.52379 0.00001 0.00000 0.00146 0.00157 1.52536 A47 0.92330 0.00130 0.00000 -0.00448 -0.00450 0.91879 A48 1.19252 -0.00104 0.00000 -0.00078 -0.00066 1.19186 A49 1.12488 0.00160 0.00000 -0.00235 -0.00238 1.12250 A50 1.34775 -0.00079 0.00000 0.00812 0.00815 1.35591 A51 1.89993 -0.00054 0.00000 -0.00440 -0.00422 1.89570 A52 2.19245 0.00050 0.00000 0.00145 0.00137 2.19382 A53 2.18585 0.00008 0.00000 0.00279 0.00269 2.18855 A54 1.91383 -0.00173 0.00000 -0.00454 -0.00455 1.90928 A55 2.18700 0.00103 0.00000 0.00213 0.00211 2.18911 A56 2.17442 0.00076 0.00000 0.00354 0.00353 2.17794 A57 1.73163 0.00263 0.00000 0.01200 0.01222 1.74385 A58 1.51309 0.00253 0.00000 0.03062 0.03069 1.54378 A59 2.01925 -0.00061 0.00000 0.00508 0.00473 2.02398 A60 1.89588 -0.00136 0.00000 -0.00512 -0.00466 1.89122 A61 2.01350 -0.00103 0.00000 -0.00048 -0.00058 2.01292 A62 1.89111 -0.00017 0.00000 0.00301 0.00320 1.89430 A63 2.75081 -0.00086 0.00000 -0.01958 -0.01996 2.73085 A64 1.90262 0.00056 0.00000 -0.01274 -0.01322 1.88939 D1 0.62834 -0.00049 0.00000 -0.00763 -0.00770 0.62064 D2 -1.30378 -0.00116 0.00000 -0.00854 -0.00838 -1.31216 D3 2.50296 -0.00096 0.00000 -0.00778 -0.00784 2.49512 D4 0.57085 -0.00164 0.00000 -0.00869 -0.00853 0.56232 D5 -1.62215 -0.00014 0.00000 -0.00743 -0.00758 -1.62973 D6 2.72892 -0.00081 0.00000 -0.00833 -0.00826 2.72066 D7 1.21220 0.00040 0.00000 -0.00735 -0.00749 1.20470 D8 -1.79905 -0.00013 0.00000 -0.01677 -0.01693 -1.81598 D9 1.37599 0.00147 0.00000 -0.00897 -0.00883 1.36716 D10 -1.63525 0.00094 0.00000 -0.01839 -0.01826 -1.65352 D11 -0.29763 -0.00016 0.00000 0.01151 0.01155 -0.28608 D12 2.97431 -0.00068 0.00000 0.00209 0.00211 2.97643 D13 -3.10373 0.00103 0.00000 0.00798 0.00803 -3.09570 D14 0.16821 0.00050 0.00000 -0.00144 -0.00141 0.16680 D15 -1.16504 -0.00008 0.00000 0.01116 0.01110 -1.15394 D16 -0.28757 -0.00058 0.00000 0.00210 0.00204 -0.28553 D17 0.99973 0.00016 0.00000 0.02149 0.02148 1.02122 D18 -3.13786 -0.00061 0.00000 0.00425 0.00376 -3.13410 D19 -1.59889 -0.00124 0.00000 0.01810 0.01796 -1.58093 D20 -0.72142 -0.00174 0.00000 0.00904 0.00890 -0.71252 D21 0.56588 -0.00100 0.00000 0.02843 0.02834 0.59423 D22 2.71147 -0.00177 0.00000 0.01119 0.01062 2.72209 D23 0.45867 0.00150 0.00000 0.00086 0.00099 0.45965 D24 1.33614 0.00100 0.00000 -0.00820 -0.00807 1.32807 D25 2.62344 0.00173 0.00000 0.01120 0.01137 2.63481 D26 -1.51416 0.00097 0.00000 -0.00605 -0.00635 -1.52051 D27 -3.00975 -0.00003 0.00000 0.00278 0.00287 -3.00688 D28 -2.13228 -0.00053 0.00000 -0.00627 -0.00618 -2.13846 D29 -0.84498 0.00020 0.00000 0.01312 0.01326 -0.83172 D30 1.30061 -0.00056 0.00000 -0.00413 -0.00446 1.29615 D31 1.06998 0.00071 0.00000 -0.00105 -0.00084 1.06915 D32 -0.89890 0.00008 0.00000 -0.00045 -0.00018 -0.89908 D33 2.21619 0.00080 0.00000 0.00229 0.00260 2.21879 D34 -1.37201 -0.00100 0.00000 -0.02074 -0.02070 -1.39271 D35 1.66709 -0.00063 0.00000 -0.02217 -0.02220 1.64489 D36 0.32428 0.00052 0.00000 0.01197 0.01201 0.33629 D37 -2.91980 0.00089 0.00000 0.01054 0.01051 -2.90929 D38 -1.43585 -0.00129 0.00000 -0.01757 -0.01759 -1.45344 D39 1.60326 -0.00092 0.00000 -0.01900 -0.01909 1.58417 D40 2.93756 -0.00055 0.00000 -0.03273 -0.03241 2.90515 D41 -0.30652 -0.00017 0.00000 -0.03415 -0.03391 -0.34043 D42 -0.46564 -0.00147 0.00000 -0.00867 -0.00875 -0.47439 D43 -2.63447 -0.00200 0.00000 -0.02283 -0.02271 -2.65718 D44 1.51091 -0.00189 0.00000 -0.00817 -0.00752 1.50339 D45 1.81801 0.00219 0.00000 0.02711 0.02702 1.84503 D46 -0.35082 0.00166 0.00000 0.01295 0.01306 -0.33776 D47 -2.48862 0.00177 0.00000 0.02761 0.02825 -2.46037 D48 -3.08849 0.00059 0.00000 0.03804 0.03784 -3.05065 D49 1.02587 0.00006 0.00000 0.02387 0.02388 1.04975 D50 -1.11193 0.00017 0.00000 0.03854 0.03907 -1.07286 D51 -1.85211 0.00042 0.00000 0.01484 0.01476 -1.83735 D52 1.23366 0.00045 0.00000 0.01523 0.01516 1.24882 D53 -0.03633 -0.00009 0.00000 -0.00831 -0.00827 -0.04460 D54 3.04944 -0.00006 0.00000 -0.00792 -0.00787 3.04157 D55 2.82305 -0.00014 0.00000 0.02382 0.02391 2.84696 D56 -0.37436 -0.00011 0.00000 0.02421 0.02431 -0.35006 D57 0.12138 0.00034 0.00000 0.00471 0.00466 0.12604 D58 2.02417 0.00182 0.00000 0.02691 0.02671 2.05087 D59 -0.32258 0.00087 0.00000 0.01070 0.01049 -0.31209 D60 -0.74634 -0.00052 0.00000 0.01085 0.01066 -0.73568 D61 -1.71018 0.00127 0.00000 -0.00797 -0.00785 -1.71803 D62 0.02798 0.00025 0.00000 0.00518 0.00509 0.03307 D63 -1.72346 -0.00141 0.00000 -0.00703 -0.00700 -1.73046 D64 0.17932 0.00007 0.00000 0.01517 0.01505 0.19437 D65 -2.16742 -0.00089 0.00000 -0.00104 -0.00118 -2.16860 D66 -2.59119 -0.00228 0.00000 -0.00090 -0.00100 -2.59219 D67 2.72817 -0.00049 0.00000 -0.01971 -0.01951 2.70865 D68 -1.81686 -0.00151 0.00000 -0.00657 -0.00657 -1.82344 D69 1.70608 -0.00130 0.00000 -0.04127 -0.04114 1.66494 D70 -2.67432 0.00018 0.00000 -0.01907 -0.01910 -2.69342 D71 1.26212 -0.00077 0.00000 -0.03529 -0.03532 1.22680 D72 0.83836 -0.00216 0.00000 -0.03514 -0.03515 0.80321 D73 -0.12547 -0.00037 0.00000 -0.05396 -0.05366 -0.17913 D74 1.61268 -0.00139 0.00000 -0.04081 -0.04072 1.57196 D75 -0.12548 0.00020 0.00000 -0.00253 -0.00245 -0.12792 D76 3.08729 0.00021 0.00000 0.00747 0.00750 3.09478 D77 3.07340 0.00018 0.00000 -0.00333 -0.00326 3.07014 D78 0.00298 0.00019 0.00000 0.00666 0.00668 0.00966 D79 0.21972 0.00013 0.00000 0.01324 0.01329 0.23301 D80 -1.78958 -0.00086 0.00000 0.00282 0.00279 -1.78679 D81 2.37288 0.00097 0.00000 0.02977 0.02983 2.40270 D82 -2.99047 0.00012 0.00000 0.00320 0.00324 -2.98724 D83 1.28342 -0.00087 0.00000 -0.00723 -0.00727 1.27615 D84 -0.83732 0.00096 0.00000 0.01972 0.01977 -0.81754 D85 1.67307 -0.00044 0.00000 -0.00064 -0.00075 1.67232 D86 -0.23805 -0.00031 0.00000 -0.01720 -0.01709 -0.25514 D87 1.37652 -0.00079 0.00000 0.00370 0.00364 1.38017 D88 1.61428 0.00078 0.00000 0.00378 0.00385 1.61813 D89 -2.80453 0.00037 0.00000 0.02209 0.02211 -2.78242 D90 2.09992 0.00102 0.00000 0.00483 0.00478 2.10471 D91 -2.59763 -0.00010 0.00000 0.01081 0.01073 -2.58690 D92 1.77444 0.00003 0.00000 -0.00574 -0.00561 1.76883 D93 -2.89418 -0.00046 0.00000 0.01515 0.01512 -2.87905 D94 -2.65641 0.00112 0.00000 0.01523 0.01533 -2.64109 D95 -0.79205 0.00071 0.00000 0.03354 0.03359 -0.75846 D96 -2.17078 0.00136 0.00000 0.01628 0.01627 -2.15451 D97 -0.47630 -0.00093 0.00000 -0.01537 -0.01551 -0.49181 D98 -2.38742 -0.00080 0.00000 -0.03193 -0.03185 -2.41927 D99 -0.77285 -0.00129 0.00000 -0.01103 -0.01111 -0.78396 D100 -0.53509 0.00029 0.00000 -0.01095 -0.01091 -0.54600 D101 1.32928 -0.00012 0.00000 0.00736 0.00735 1.33663 D102 -0.04945 0.00053 0.00000 -0.00990 -0.00997 -0.05942 D103 0.51607 -0.00105 0.00000 0.00778 0.00764 0.52371 D104 2.86178 0.00071 0.00000 0.04725 0.04677 2.90855 D105 -1.31132 -0.00075 0.00000 0.00336 0.00329 -1.30803 D106 1.03439 0.00101 0.00000 0.04283 0.04242 1.07680 D107 2.67623 -0.00142 0.00000 -0.00959 -0.00957 2.66666 D108 -1.26125 0.00034 0.00000 0.02988 0.02956 -1.23169 D109 -2.28066 -0.00223 0.00000 -0.00110 -0.00110 -2.28175 D110 0.06505 -0.00047 0.00000 0.03837 0.03803 0.10308 D111 -0.01940 -0.00015 0.00000 -0.01534 -0.01539 -0.03478 D112 2.99299 0.00039 0.00000 -0.00612 -0.00615 2.98685 D113 -3.05898 -0.00055 0.00000 -0.01382 -0.01380 -3.07278 D114 -0.04659 -0.00001 0.00000 -0.00461 -0.00456 -0.05115 Item Value Threshold Converged? Maximum Force 0.020271 0.000450 NO RMS Force 0.003384 0.000300 NO Maximum Displacement 0.152802 0.001800 NO RMS Displacement 0.027985 0.001200 NO Predicted change in Energy=-4.492294D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.650862 0.947925 -0.365997 2 6 0 1.007836 -1.159115 0.358521 3 6 0 -0.619371 0.435097 -1.218318 4 6 0 -1.473468 1.229026 -0.361503 5 6 0 -2.102389 0.437010 0.537645 6 6 0 -1.831260 -1.012253 0.215727 7 6 0 -0.685581 -0.906459 -0.785129 8 1 0 -0.218041 0.772771 -2.163989 9 6 0 0.872879 -0.238727 1.417127 10 6 0 1.241331 1.039480 0.951687 11 1 0 0.456373 -0.454897 2.393279 12 1 0 1.106745 1.962009 1.505413 13 6 0 1.929125 -0.505491 -0.659382 14 1 0 1.780956 -0.821258 -1.694223 15 1 0 2.972972 -0.722984 -0.377952 16 1 0 -0.476631 -1.732638 -1.457224 17 1 0 0.993124 -2.234932 0.508491 18 1 0 2.027739 1.767486 -0.966782 19 1 0 -2.710901 -1.451061 -0.283209 20 1 0 -1.617629 -1.633705 1.090623 21 1 0 -1.545350 2.310653 -0.409318 22 1 0 -2.768884 0.765205 1.326864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.319057 0.000000 3 C 2.478589 2.770512 0.000000 4 C 3.136954 3.518312 1.447045 0.000000 5 C 3.894162 3.500457 2.298424 1.353254 0.000000 6 C 4.038053 2.846476 2.370650 2.341910 1.509141 7 C 3.012204 2.058988 1.411314 2.315280 2.358386 8 H 2.599279 3.405585 1.081380 2.243485 3.310941 9 C 2.278800 1.409247 3.102648 3.289858 3.175268 10 C 1.382891 2.289145 2.921714 3.021677 3.422699 11 H 3.317879 2.222673 3.872073 3.761476 3.284225 12 H 2.196953 3.326644 3.567864 3.268048 3.682491 13 C 1.508616 1.520567 2.773436 3.830786 4.309790 14 H 2.216104 2.219374 2.750724 4.070760 4.652402 15 H 2.130741 2.143446 3.866820 4.856073 5.286132 16 H 3.591994 2.414436 2.185526 3.311456 3.366001 17 H 3.365698 1.086319 3.565258 4.340503 4.089293 18 H 1.083818 3.370701 2.974177 3.593711 4.592541 19 H 4.978651 3.784977 2.967577 2.953004 2.146834 20 H 4.412435 2.766636 3.256941 3.213204 2.197416 21 H 3.474863 4.375800 2.242684 1.085067 2.171997 22 H 4.736382 4.347909 3.347735 2.178029 1.083879 6 7 8 9 10 6 C 0.000000 7 C 1.524954 0.000000 8 H 3.384056 2.222535 0.000000 9 C 3.058443 2.779316 3.877838 0.000000 10 C 3.767236 3.242868 3.450845 1.409328 0.000000 11 H 3.207124 3.407381 4.767672 1.083088 2.219800 12 H 4.375089 4.084987 4.078462 2.214887 1.084336 13 C 3.893985 2.648259 2.916868 2.344933 2.335709 14 H 4.090537 2.630117 2.599537 3.293091 3.279387 15 H 4.849410 3.685711 3.950921 2.804854 2.805851 16 H 2.269964 1.085331 2.616000 3.509252 4.054490 17 H 3.091569 2.501268 4.201826 2.196569 3.313578 18 H 4.900730 3.813802 2.732451 3.322893 2.197488 19 H 1.102387 2.156487 3.833681 4.147816 4.831966 20 H 1.094204 2.217216 4.282811 2.873186 3.916488 21 H 3.393248 3.351156 2.684344 3.960186 3.351687 22 H 2.296328 3.405162 4.323530 3.778686 4.037055 11 12 13 14 15 11 H 0.000000 12 H 2.655697 0.000000 13 C 3.389735 3.383962 0.000000 14 H 4.312357 4.294043 1.092044 0.000000 15 H 3.752981 3.773467 1.102779 1.778519 0.000000 16 H 4.162871 4.993467 2.816045 2.446116 3.752865 17 H 2.647462 4.315214 2.287136 2.733332 2.644157 18 H 4.324141 2.645339 2.295788 2.700309 2.728119 19 H 4.264687 5.424263 4.750311 4.750200 5.731098 20 H 2.718085 4.530279 4.112767 4.468313 4.905073 21 H 4.416979 3.289583 4.479417 4.745962 5.442350 22 H 3.609456 4.060138 5.256532 5.687256 6.171711 16 17 18 19 20 16 H 0.000000 17 H 2.505298 0.000000 18 H 4.331659 4.389329 0.000000 19 H 2.539598 3.867951 5.768971 0.000000 20 H 2.793419 2.741602 5.393489 1.765224 0.000000 21 H 4.311435 5.286640 3.656879 3.940166 4.220546 22 H 4.386888 4.880907 5.410450 2.739987 2.671323 21 22 21 H 0.000000 22 H 2.626742 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] Deg. of freedom 60 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 1.657926 0.923098 -0.395746 2 6 0 0.999113 -1.171543 0.350225 3 6 0 -0.630864 0.434359 -1.211821 4 6 0 -1.462212 1.243824 -0.347202 5 6 0 -2.087786 0.464876 0.565592 6 6 0 -1.839698 -0.989482 0.248102 7 6 0 -0.707602 -0.903811 -0.769986 8 1 0 -0.239245 0.761636 -2.165188 9 6 0 0.891329 -0.243627 1.405369 10 6 0 1.268981 1.027188 0.927234 11 1 0 0.486515 -0.449048 2.388734 12 1 0 1.154178 1.954424 1.477542 13 6 0 1.913513 -0.535344 -0.684786 14 1 0 1.746192 -0.854973 -1.715514 15 1 0 2.958558 -0.764487 -0.417396 16 1 0 -0.518975 -1.736310 -1.440292 17 1 0 0.973051 -2.246233 0.506591 18 1 0 2.036234 1.734449 -1.006690 19 1 0 -2.732033 -1.419873 -0.235384 20 1 0 -1.621086 -1.608704 1.123349 21 1 0 -1.521153 2.325993 -0.400194 22 1 0 -2.738428 0.805896 1.362564 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3788880 1.3215083 1.2551758 Standard basis: 6-31G(d) (6D, 7F) There are 174 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 174 basis functions, 328 primitive gaussians, 174 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 520.2313824199 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -388.169480854 A.U. after 13 cycles Convg = 0.4987D-08 -V/T = 2.0098 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 0.002612650 -0.000035618 0.000360697 2 6 -0.002127303 0.000840055 -0.002625174 3 6 -0.003080662 0.000486938 -0.001438949 4 6 0.000251687 0.000152131 -0.001480532 5 6 -0.000414167 -0.001318412 0.000781272 6 6 0.000227965 0.001748985 -0.000814167 7 6 0.001565369 -0.001398976 0.002900778 8 1 0.000231981 0.000167355 -0.000702979 9 6 0.001038604 0.000345054 0.000645349 10 6 0.000183359 -0.000553942 0.000785866 11 1 -0.000513272 -0.000044813 0.000553264 12 1 0.000024160 0.000615645 0.000373864 13 6 -0.000668933 0.001437980 0.002566738 14 1 0.000599096 -0.000169082 -0.000856987 15 1 0.000611946 -0.001072139 -0.001103312 16 1 -0.000689766 -0.000593280 -0.000861503 17 1 0.000862997 -0.000579414 0.000512011 18 1 0.000477975 0.000459657 -0.000261377 19 1 -0.000316829 -0.000669576 -0.000029458 20 1 -0.000334585 -0.000710757 0.000337799 21 1 -0.000156378 0.000678932 -0.000123869 22 1 -0.000385898 0.000213275 0.000480669 ------------------------------------------------------------------- Cartesian Forces: Max 0.003080662 RMS 0.001066757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001664305 RMS 0.000324332 Search for a saddle point. Step number 2 out of a maximum of 132 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 --- -0.01249 0.00223 0.00275 0.00390 0.00536 Eigenvalues --- 0.00715 0.00890 0.00990 0.01053 0.01124 Eigenvalues --- 0.01207 0.01342 0.01432 0.01694 0.02024 Eigenvalues --- 0.02480 0.02789 0.02846 0.03026 0.03209 Eigenvalues --- 0.03644 0.03727 0.04120 0.04461 0.04823 Eigenvalues --- 0.05458 0.05801 0.06373 0.07154 0.07854 Eigenvalues --- 0.08016 0.10235 0.10477 0.11077 0.11127 Eigenvalues --- 0.11574 0.11963 0.14698 0.19474 0.21710 Eigenvalues --- 0.23775 0.25067 0.28460 0.29843 0.30371 Eigenvalues --- 0.31939 0.32285 0.34546 0.34806 0.34916 Eigenvalues --- 0.37014 0.37563 0.39457 0.39817 0.39959 Eigenvalues --- 0.40019 0.40499 0.40679 0.47320 0.56115 Eigenvectors required to have negative eigenvalues: R6 R1 R24 R9 R21 1 0.45078 0.34011 0.26562 0.24897 0.22650 D70 D67 R2 D50 D23 1 -0.14577 0.14356 0.13097 -0.12810 -0.12564 RFO step: Lambda0=1.043643490D-06 Lambda=-1.21188436D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.871 Iteration 1 RMS(Cart)= 0.02213271 RMS(Int)= 0.00097008 Iteration 2 RMS(Cart)= 0.00057251 RMS(Int)= 0.00046396 Iteration 3 RMS(Cart)= 0.00000173 RMS(Int)= 0.00046396 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.68385 0.00161 0.00000 0.19125 0.19158 4.87544 R2 4.91193 0.00131 0.00000 0.13399 0.13442 5.04635 R3 2.61329 0.00103 0.00000 -0.00431 -0.00421 2.60908 R4 2.85087 0.00002 0.00000 -0.00403 -0.00412 2.84675 R5 2.04812 0.00066 0.00000 0.00170 0.00170 2.04982 R6 3.89092 -0.00024 0.00000 -0.09139 -0.09088 3.80004 R7 2.66309 0.00104 0.00000 0.00904 0.00906 2.67215 R8 2.87346 -0.00005 0.00000 0.00420 0.00446 2.87792 R9 4.56262 0.00020 0.00000 -0.04025 -0.03996 4.52267 R10 2.05285 0.00056 0.00000 0.00336 0.00336 2.05620 R11 2.73452 0.00001 0.00000 -0.01346 -0.01331 2.72121 R12 2.66700 0.00121 0.00000 0.00646 0.00608 2.67307 R13 2.04351 0.00042 0.00000 0.00084 -0.00007 2.04344 R14 2.55728 0.00166 0.00000 0.00947 0.00925 2.56653 R15 2.05048 0.00069 0.00000 0.00215 0.00215 2.05263 R16 2.85186 -0.00010 0.00000 -0.00291 -0.00320 2.84867 R17 2.04823 0.00066 0.00000 0.00185 0.00185 2.05008 R18 2.88175 0.00016 0.00000 0.00197 0.00201 2.88375 R19 2.08321 0.00053 0.00000 0.00202 0.00202 2.08523 R20 2.06775 0.00061 0.00000 0.00199 0.00199 2.06974 R21 5.00448 0.00037 0.00000 0.00149 0.00101 5.00549 R22 4.97020 0.00043 0.00000 0.00861 0.00843 4.97863 R23 2.05098 0.00045 0.00000 0.00275 0.00197 2.05295 R24 4.72671 -0.00001 0.00000 -0.08063 -0.08067 4.64604 R25 2.66324 -0.00003 0.00000 0.00383 0.00402 2.66726 R26 2.04674 0.00070 0.00000 0.00180 0.00180 2.04854 R27 2.04910 0.00071 0.00000 0.00272 0.00272 2.05182 R28 2.06366 0.00044 0.00000 0.00342 0.00366 2.06732 R29 2.08395 0.00050 0.00000 0.00201 0.00201 2.08596 A1 1.64096 0.00015 0.00000 -0.02709 -0.02651 1.61445 A2 1.47338 -0.00016 0.00000 -0.03651 -0.03666 1.43672 A3 1.85911 0.00012 0.00000 0.01854 0.01830 1.87741 A4 2.03828 0.00009 0.00000 -0.04027 -0.03973 1.99855 A5 1.50393 -0.00004 0.00000 -0.03279 -0.03305 1.47087 A6 1.48824 0.00011 0.00000 0.02788 0.02759 1.51583 A7 1.87938 -0.00010 0.00000 0.00402 0.00313 1.88251 A8 2.19088 -0.00005 0.00000 0.00529 0.00523 2.19610 A9 2.16105 0.00009 0.00000 0.00427 0.00430 2.16535 A10 1.83210 0.00047 0.00000 0.02194 0.02266 1.85475 A11 1.85474 -0.00012 0.00000 -0.00462 -0.00543 1.84931 A12 2.29319 0.00055 0.00000 0.02587 0.02624 2.31942 A13 2.14336 -0.00022 0.00000 -0.01314 -0.01341 2.12995 A14 1.54199 0.00016 0.00000 0.02508 0.02497 1.56695 A15 2.12506 -0.00002 0.00000 -0.01271 -0.01312 2.11194 A16 1.43059 -0.00007 0.00000 -0.00133 -0.00151 1.42908 A17 1.79619 0.00043 0.00000 -0.00871 -0.00854 1.78765 A18 1.70530 -0.00034 0.00000 -0.03251 -0.03260 1.67270 A19 1.88820 -0.00002 0.00000 0.00390 0.00357 1.89178 A20 2.17188 -0.00008 0.00000 0.00863 0.00766 2.17954 A21 2.19279 0.00013 0.00000 0.00407 0.00308 2.19588 A22 1.92476 -0.00013 0.00000 -0.00135 -0.00122 1.92354 A23 2.16509 0.00009 0.00000 0.00271 0.00265 2.16774 A24 2.19186 0.00005 0.00000 -0.00125 -0.00132 2.19055 A25 1.91433 -0.00011 0.00000 -0.00399 -0.00428 1.91005 A26 2.20479 0.00004 0.00000 0.00049 0.00059 2.20538 A27 2.16106 0.00006 0.00000 0.00244 0.00253 2.16359 A28 1.78069 0.00029 0.00000 -0.00002 -0.00012 1.78057 A29 1.91287 -0.00006 0.00000 0.00144 0.00152 1.91439 A30 1.99318 -0.00001 0.00000 0.00424 0.00423 1.99740 A31 1.90716 -0.00001 0.00000 -0.00394 -0.00395 1.90320 A32 2.00148 -0.00001 0.00000 0.00094 0.00099 2.00248 A33 1.86669 -0.00019 0.00000 -0.00274 -0.00276 1.86393 A34 1.82198 0.00003 0.00000 0.02220 0.02186 1.84384 A35 1.81815 0.00033 0.00000 0.00054 0.00077 1.81891 A36 0.95778 0.00001 0.00000 0.00559 0.00539 0.96317 A37 1.87826 -0.00006 0.00000 -0.00919 -0.00937 1.86889 A38 1.39421 0.00009 0.00000 0.02508 0.02515 1.41936 A39 1.38891 0.00002 0.00000 0.00941 0.00944 1.39835 A40 2.12291 -0.00015 0.00000 -0.01225 -0.01276 2.11015 A41 2.25509 0.00017 0.00000 0.03131 0.03121 2.28630 A42 2.37620 0.00028 0.00000 0.00229 0.00235 2.37855 A43 2.77531 0.00034 0.00000 0.00585 0.00586 2.78116 A44 2.09238 -0.00008 0.00000 -0.00833 -0.00882 2.08356 A45 1.69908 0.00020 0.00000 -0.00428 -0.00421 1.69487 A46 1.52536 0.00002 0.00000 0.01440 0.01465 1.54001 A47 0.91879 0.00005 0.00000 0.00521 0.00509 0.92388 A48 1.19186 -0.00003 0.00000 0.01698 0.01727 1.20913 A49 1.12250 0.00009 0.00000 0.01295 0.01292 1.13542 A50 1.35591 0.00006 0.00000 0.01724 0.01730 1.37321 A51 1.89570 -0.00004 0.00000 -0.00151 -0.00132 1.89439 A52 2.19382 0.00002 0.00000 0.00081 0.00071 2.19453 A53 2.18855 0.00002 0.00000 0.00079 0.00070 2.18925 A54 1.90928 -0.00007 0.00000 0.00321 0.00342 1.91270 A55 2.18911 0.00003 0.00000 -0.00077 -0.00094 2.18817 A56 2.17794 0.00005 0.00000 -0.00050 -0.00068 2.17726 A57 1.74385 0.00022 0.00000 0.00572 0.00653 1.75038 A58 1.54378 0.00043 0.00000 0.04113 0.04132 1.58511 A59 2.02398 -0.00001 0.00000 -0.00156 -0.00200 2.02198 A60 1.89122 -0.00013 0.00000 0.00997 0.01134 1.90256 A61 2.01292 -0.00004 0.00000 -0.00176 -0.00212 2.01080 A62 1.89430 0.00002 0.00000 -0.00037 -0.00003 1.89427 A63 2.73085 -0.00025 0.00000 -0.04948 -0.05026 2.68059 A64 1.88939 -0.00005 0.00000 -0.01005 -0.01154 1.87786 D1 0.62064 -0.00004 0.00000 -0.01285 -0.01293 0.60771 D2 -1.31216 -0.00001 0.00000 -0.00530 -0.00559 -1.31775 D3 2.49512 -0.00016 0.00000 -0.00821 -0.00786 2.48726 D4 0.56232 -0.00013 0.00000 -0.00066 -0.00053 0.56180 D5 -1.62973 -0.00010 0.00000 -0.01289 -0.01285 -1.64257 D6 2.72066 -0.00007 0.00000 -0.00534 -0.00551 2.71515 D7 1.20470 -0.00012 0.00000 -0.02116 -0.02128 1.18343 D8 -1.81598 -0.00018 0.00000 -0.03817 -0.03834 -1.85432 D9 1.36716 -0.00006 0.00000 -0.02549 -0.02518 1.34199 D10 -1.65352 -0.00013 0.00000 -0.04250 -0.04225 -1.69576 D11 -0.28608 0.00000 0.00000 0.02553 0.02555 -0.26052 D12 2.97643 -0.00006 0.00000 0.00852 0.00848 2.98491 D13 -3.09570 0.00014 0.00000 -0.01715 -0.01720 -3.11290 D14 0.16680 0.00008 0.00000 -0.03416 -0.03426 0.13254 D15 -1.15394 0.00007 0.00000 0.02263 0.02247 -1.13147 D16 -0.28553 -0.00006 0.00000 -0.00128 -0.00143 -0.28696 D17 1.02122 0.00016 0.00000 0.02367 0.02339 1.04460 D18 -3.13410 -0.00001 0.00000 0.01720 0.01570 -3.11841 D19 -1.58093 0.00011 0.00000 0.03494 0.03451 -1.54643 D20 -0.71252 -0.00002 0.00000 0.01102 0.01061 -0.70191 D21 0.59423 0.00020 0.00000 0.03598 0.03543 0.62965 D22 2.72209 0.00003 0.00000 0.02951 0.02773 2.74983 D23 0.45965 0.00019 0.00000 -0.01773 -0.01753 0.44212 D24 1.32807 0.00006 0.00000 -0.04164 -0.04142 1.28664 D25 2.63481 0.00028 0.00000 -0.01668 -0.01661 2.61820 D26 -1.52051 0.00011 0.00000 -0.02316 -0.02430 -1.54481 D27 -3.00688 0.00002 0.00000 0.02429 0.02451 -2.98237 D28 -2.13846 -0.00011 0.00000 0.00037 0.00061 -2.13785 D29 -0.83172 0.00011 0.00000 0.02533 0.02543 -0.80629 D30 1.29615 -0.00006 0.00000 0.01886 0.01774 1.31388 D31 1.06915 0.00001 0.00000 -0.00170 -0.00185 1.06730 D32 -0.89908 -0.00006 0.00000 -0.00026 -0.00025 -0.89933 D33 2.21879 0.00002 0.00000 -0.00524 -0.00510 2.21369 D34 -1.39271 -0.00023 0.00000 -0.03402 -0.03410 -1.42681 D35 1.64489 -0.00022 0.00000 -0.03308 -0.03316 1.61173 D36 0.33629 0.00018 0.00000 0.00798 0.00801 0.34431 D37 -2.90929 0.00019 0.00000 0.00892 0.00894 -2.90034 D38 -1.45344 -0.00021 0.00000 -0.03603 -0.03628 -1.48972 D39 1.58417 -0.00020 0.00000 -0.03509 -0.03535 1.54882 D40 2.90515 -0.00039 0.00000 -0.04452 -0.04426 2.86089 D41 -0.34043 -0.00038 0.00000 -0.04358 -0.04333 -0.38376 D42 -0.47439 -0.00024 0.00000 0.00610 0.00582 -0.46858 D43 -2.65718 -0.00036 0.00000 0.00497 0.00487 -2.65231 D44 1.50339 -0.00028 0.00000 0.01954 0.02129 1.52468 D45 1.84503 0.00038 0.00000 0.04197 0.04218 1.88721 D46 -0.33776 0.00027 0.00000 0.04084 0.04123 -0.29653 D47 -2.46037 0.00034 0.00000 0.05540 0.05765 -2.40272 D48 -3.05065 0.00041 0.00000 0.05814 0.05758 -2.99307 D49 1.04975 0.00029 0.00000 0.05701 0.05663 1.10638 D50 -1.07286 0.00036 0.00000 0.07158 0.07305 -0.99981 D51 -1.83735 0.00017 0.00000 0.02184 0.02182 -1.81553 D52 1.24882 0.00018 0.00000 0.02378 0.02377 1.27259 D53 -0.04460 -0.00004 0.00000 -0.01601 -0.01607 -0.06067 D54 3.04157 -0.00003 0.00000 -0.01406 -0.01412 3.02745 D55 2.84696 0.00008 0.00000 0.05151 0.05168 2.89864 D56 -0.35006 0.00009 0.00000 0.05346 0.05363 -0.29642 D57 0.12604 0.00005 0.00000 0.00544 0.00561 0.13165 D58 2.05087 0.00041 0.00000 0.01207 0.01218 2.06305 D59 -0.31209 0.00010 0.00000 0.00348 0.00350 -0.30860 D60 -0.73568 0.00005 0.00000 0.00472 0.00489 -0.73079 D61 -1.71803 -0.00003 0.00000 -0.03379 -0.03338 -1.75141 D62 0.03307 0.00005 0.00000 0.00489 0.00518 0.03824 D63 -1.73046 -0.00027 0.00000 0.02633 0.02631 -1.70415 D64 0.19437 0.00009 0.00000 0.03296 0.03287 0.22724 D65 -2.16860 -0.00022 0.00000 0.02438 0.02420 -2.14440 D66 -2.59219 -0.00028 0.00000 0.02562 0.02559 -2.56659 D67 2.70865 -0.00035 0.00000 -0.01290 -0.01268 2.69597 D68 -1.82344 -0.00028 0.00000 0.02578 0.02587 -1.79756 D69 1.66494 -0.00036 0.00000 -0.04302 -0.04307 1.62187 D70 -2.69342 0.00000 0.00000 -0.03640 -0.03650 -2.72992 D71 1.22680 -0.00031 0.00000 -0.04498 -0.04518 1.18162 D72 0.80321 -0.00036 0.00000 -0.04374 -0.04378 0.75943 D73 -0.17913 -0.00044 0.00000 -0.08226 -0.08206 -0.26119 D74 1.57196 -0.00036 0.00000 -0.04358 -0.04350 1.52846 D75 -0.12792 -0.00002 0.00000 -0.00883 -0.00875 -0.13667 D76 3.09478 0.00007 0.00000 0.00543 0.00544 3.10022 D77 3.07014 -0.00003 0.00000 -0.01097 -0.01088 3.05925 D78 0.00966 0.00005 0.00000 0.00329 0.00330 0.01296 D79 0.23301 0.00011 0.00000 0.02786 0.02779 0.26080 D80 -1.78679 0.00001 0.00000 0.03177 0.03173 -1.75506 D81 2.40270 0.00030 0.00000 0.03141 0.03134 2.43404 D82 -2.98724 0.00003 0.00000 0.01393 0.01392 -2.97332 D83 1.27615 -0.00008 0.00000 0.01784 0.01786 1.29400 D84 -0.81754 0.00021 0.00000 0.01747 0.01747 -0.80008 D85 1.67232 0.00001 0.00000 -0.01468 -0.01494 1.65738 D86 -0.25514 -0.00015 0.00000 -0.03619 -0.03605 -0.29119 D87 1.38017 0.00003 0.00000 -0.00761 -0.00748 1.37268 D88 1.61813 0.00014 0.00000 -0.02710 -0.02731 1.59082 D89 -2.78242 0.00031 0.00000 0.01038 0.01035 -2.77207 D90 2.10471 0.00014 0.00000 -0.00686 -0.00693 2.09778 D91 -2.58690 0.00007 0.00000 -0.01467 -0.01488 -2.60179 D92 1.76883 -0.00008 0.00000 -0.03617 -0.03600 1.73283 D93 -2.87905 0.00010 0.00000 -0.00759 -0.00743 -2.88648 D94 -2.64109 0.00021 0.00000 -0.02708 -0.02726 -2.66835 D95 -0.75846 0.00038 0.00000 0.01040 0.01040 -0.74805 D96 -2.15451 0.00020 0.00000 -0.00684 -0.00688 -2.16139 D97 -0.49181 -0.00018 0.00000 -0.02045 -0.02066 -0.51247 D98 -2.41927 -0.00033 0.00000 -0.04196 -0.04177 -2.46105 D99 -0.78396 -0.00015 0.00000 -0.01337 -0.01320 -0.79717 D100 -0.54600 -0.00004 0.00000 -0.03287 -0.03303 -0.57903 D101 1.33663 0.00013 0.00000 0.00461 0.00463 1.34126 D102 -0.05942 -0.00005 0.00000 -0.01263 -0.01265 -0.07207 D103 0.52371 0.00004 0.00000 0.02006 0.02023 0.54395 D104 2.90855 0.00038 0.00000 0.07261 0.07117 2.97972 D105 -1.30803 0.00000 0.00000 0.00731 0.00749 -1.30054 D106 1.07680 0.00034 0.00000 0.05986 0.05843 1.13523 D107 2.66666 -0.00014 0.00000 -0.00027 0.00018 2.66684 D108 -1.23169 0.00020 0.00000 0.05228 0.05112 -1.18057 D109 -2.28175 -0.00008 0.00000 0.01111 0.01145 -2.27030 D110 0.10308 0.00027 0.00000 0.06366 0.06239 0.16547 D111 -0.03478 -0.00011 0.00000 -0.02220 -0.02228 -0.05707 D112 2.98685 -0.00005 0.00000 -0.00535 -0.00537 2.98148 D113 -3.07278 -0.00012 0.00000 -0.02314 -0.02321 -3.09599 D114 -0.05115 -0.00006 0.00000 -0.00629 -0.00630 -0.05745 Item Value Threshold Converged? Maximum Force 0.001664 0.000450 NO RMS Force 0.000324 0.000300 NO Maximum Displacement 0.146650 0.001800 NO RMS Displacement 0.022203 0.001200 NO Predicted change in Energy=-7.110258D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.708483 0.959574 -0.349494 2 6 0 0.974079 -1.136382 0.340319 3 6 0 -0.655829 0.426786 -1.234036 4 6 0 -1.495021 1.215862 -0.369907 5 6 0 -2.099565 0.421073 0.550642 6 6 0 -1.828214 -1.024603 0.220801 7 6 0 -0.681151 -0.912450 -0.779397 8 1 0 -0.236106 0.769510 -2.169811 9 6 0 0.856581 -0.218026 1.409119 10 6 0 1.265008 1.054284 0.954573 11 1 0 0.427426 -0.430008 2.381763 12 1 0 1.147829 1.977978 1.513110 13 6 0 1.932159 -0.498144 -0.656701 14 1 0 1.784668 -0.793952 -1.699552 15 1 0 2.964181 -0.770628 -0.375365 16 1 0 -0.484693 -1.736399 -1.459630 17 1 0 0.966843 -2.212586 0.500588 18 1 0 2.105343 1.774063 -0.945915 19 1 0 -2.705980 -1.461459 -0.285462 20 1 0 -1.617715 -1.656099 1.090565 21 1 0 -1.580826 2.297354 -0.423327 22 1 0 -2.757063 0.747394 1.349467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.325559 0.000000 3 C 2.579971 2.752942 0.000000 4 C 3.213804 3.483378 1.440001 0.000000 5 C 3.949868 3.452128 2.295535 1.358150 0.000000 6 C 4.095171 2.807067 2.365918 2.340862 1.507450 7 C 3.065884 2.010894 1.414529 2.315119 2.357792 8 H 2.670413 3.376052 1.081342 2.241372 3.315833 9 C 2.281491 1.414043 3.112786 3.278872 3.143920 10 C 1.380664 2.293680 2.978822 3.065634 3.447386 11 H 3.321417 2.228293 3.870600 3.738499 3.234660 12 H 2.195626 3.332397 3.634033 3.333351 3.727716 13 C 1.506436 1.522930 2.808291 3.842607 4.307835 14 H 2.214342 2.221573 2.768200 4.069848 4.650475 15 H 2.138000 2.146273 3.908400 4.881665 5.283859 16 H 3.648382 2.393293 2.181639 3.305163 3.362096 17 H 3.366788 1.088096 3.550813 4.309616 4.042465 18 H 1.084716 3.377107 3.085813 3.688630 4.663852 19 H 5.035175 3.747013 2.944212 2.939660 2.147263 20 H 4.469800 2.747794 3.266100 3.224313 2.199623 21 H 3.551713 4.347555 2.238725 1.086205 2.176726 22 H 4.782530 4.299816 3.345514 2.183681 1.084856 6 7 8 9 10 6 C 0.000000 7 C 1.526017 0.000000 8 H 3.386543 2.227175 0.000000 9 C 3.044797 2.763412 3.870133 0.000000 10 C 3.798450 3.265308 3.477961 1.411453 0.000000 11 H 3.179813 3.384468 4.753519 1.084042 2.222957 12 H 4.420678 4.117686 4.115772 2.217673 1.085774 13 C 3.897124 2.648792 2.932205 2.345836 2.334808 14 H 4.098033 2.634576 2.597900 3.294976 3.275729 15 H 4.836008 3.670396 3.979183 2.816332 2.825992 16 H 2.266175 1.086372 2.616435 3.512007 4.083839 17 H 3.049907 2.458577 4.179834 2.194505 3.311713 18 H 4.966551 3.874227 2.826558 3.327764 2.199113 19 H 1.103457 2.155299 3.824692 4.136371 4.861625 20 H 1.095257 2.219668 4.292141 2.879526 3.959137 21 H 3.392860 3.352468 2.681936 3.952967 3.397441 22 H 2.297090 3.405372 4.329092 3.740858 4.053046 11 12 13 14 15 11 H 0.000000 12 H 2.659311 0.000000 13 C 3.391331 3.384440 0.000000 14 H 4.316444 4.290729 1.093981 0.000000 15 H 3.762034 3.797408 1.103842 1.773490 0.000000 16 H 4.158716 5.029802 2.831810 2.468961 3.742069 17 H 2.647144 4.314949 2.282644 2.742622 2.614554 18 H 4.329754 2.646737 2.297077 2.695459 2.745648 19 H 4.242194 5.469592 4.751645 4.755116 5.712797 20 H 2.711658 4.586207 4.122549 4.483778 4.891501 21 H 4.397739 3.361153 4.495591 4.744625 5.483786 22 H 3.548645 4.097475 5.250227 5.683272 6.165393 16 17 18 19 20 16 H 0.000000 17 H 2.485189 0.000000 18 H 4.392668 4.391118 0.000000 19 H 2.527523 3.830365 5.835549 0.000000 20 H 2.791717 2.708818 5.456595 1.765122 0.000000 21 H 4.306575 5.261539 3.759624 3.926023 4.233559 22 H 4.384509 4.832138 5.474105 2.748570 2.672437 21 22 21 H 0.000000 22 H 2.632244 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] Deg. of freedom 60 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 1.734628 0.883235 -0.415393 2 6 0 0.943747 -1.154641 0.378202 3 6 0 -0.658624 0.389232 -1.242771 4 6 0 -1.458935 1.243177 -0.403793 5 6 0 -2.074771 0.510521 0.559811 6 6 0 -1.854992 -0.956555 0.291872 7 6 0 -0.720104 -0.926818 -0.727869 8 1 0 -0.242243 0.675894 -2.198675 9 6 0 0.871909 -0.186120 1.405978 10 6 0 1.314105 1.050559 0.888982 11 1 0 0.450857 -0.340285 2.392941 12 1 0 1.235077 2.001615 1.406817 13 6 0 1.906717 -0.593292 -0.659531 14 1 0 1.734119 -0.930379 -1.685872 15 1 0 2.933571 -0.886609 -0.380245 16 1 0 -0.560475 -1.786313 -1.372843 17 1 0 0.904360 -2.221799 0.586947 18 1 0 2.148422 1.656840 -1.053295 19 1 0 -2.753857 -1.386588 -0.182184 20 1 0 -1.651816 -1.555142 1.186301 21 1 0 -1.510752 2.323435 -0.504782 22 1 0 -2.709348 0.893552 1.351966 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3829986 1.3093387 1.2459328 Standard basis: 6-31G(d) (6D, 7F) There are 174 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 174 basis functions, 328 primitive gaussians, 174 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 519.3974372616 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -388.170357802 A.U. after 13 cycles Convg = 0.5309D-08 -V/T = 2.0099 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 0.001631801 0.000096706 0.000488650 2 6 -0.001153198 0.000247576 -0.001747343 3 6 -0.001642864 0.000660190 -0.001065498 4 6 -0.000124874 0.000332881 -0.000091341 5 6 0.000131726 -0.000103966 0.000397614 6 6 -0.000027263 0.000286424 0.000116465 7 6 0.001033574 -0.001135016 0.001993179 8 1 0.000135770 0.000200148 -0.000562693 9 6 -0.000462236 0.000394823 0.000416135 10 6 -0.000124180 0.000077758 0.000643172 11 1 -0.000068606 0.000092759 -0.000172671 12 1 0.000101528 -0.000148851 -0.000043577 13 6 -0.000003489 -0.000110125 0.000341823 14 1 0.000166985 0.000244271 0.000085643 15 1 0.000008788 -0.000230790 -0.000481085 16 1 -0.000151567 -0.000600383 -0.000443798 17 1 0.000483050 0.000199873 0.000240808 18 1 0.000145253 -0.000162313 0.000185651 19 1 0.000092372 -0.000076901 0.000081463 20 1 -0.000181613 -0.000099799 -0.000170768 21 1 -0.000097215 -0.000149479 -0.000084562 22 1 0.000106258 -0.000015785 -0.000127268 ------------------------------------------------------------------- Cartesian Forces: Max 0.001993179 RMS 0.000570282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000934620 RMS 0.000164422 Search for a saddle point. Step number 3 out of a maximum of 132 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 --- -0.01253 0.00129 0.00266 0.00387 0.00524 Eigenvalues --- 0.00693 0.00884 0.00987 0.01054 0.01119 Eigenvalues --- 0.01205 0.01338 0.01432 0.01690 0.02022 Eigenvalues --- 0.02479 0.02786 0.02845 0.03021 0.03199 Eigenvalues --- 0.03641 0.03722 0.04114 0.04452 0.04816 Eigenvalues --- 0.05448 0.05795 0.06372 0.07142 0.07826 Eigenvalues --- 0.07961 0.10222 0.10470 0.11072 0.11125 Eigenvalues --- 0.11546 0.11940 0.14680 0.19450 0.21698 Eigenvalues --- 0.23750 0.25061 0.28438 0.29802 0.30345 Eigenvalues --- 0.31924 0.32258 0.34529 0.34804 0.34901 Eigenvalues --- 0.37012 0.37551 0.39440 0.39813 0.39955 Eigenvalues --- 0.40016 0.40497 0.40660 0.47301 0.56103 Eigenvectors required to have negative eigenvalues: R6 R1 R24 R9 R21 1 0.46367 0.31734 0.27421 0.25424 0.22860 D67 D70 D50 D23 D101 1 0.14312 -0.14095 -0.13522 -0.12413 -0.12372 RFO step: Lambda0=1.270907575D-05 Lambda=-9.00349277D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.695 Iteration 1 RMS(Cart)= 0.02460239 RMS(Int)= 0.00059358 Iteration 2 RMS(Cart)= 0.00047553 RMS(Int)= 0.00030638 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00030638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.87544 0.00060 0.00000 0.19253 0.19237 5.06781 R2 5.04635 0.00076 0.00000 0.14339 0.14386 5.19021 R3 2.60908 0.00044 0.00000 -0.00645 -0.00623 2.60285 R4 2.84675 0.00013 0.00000 -0.00275 -0.00290 2.84385 R5 2.04982 -0.00017 0.00000 -0.00055 -0.00055 2.04926 R6 3.80004 -0.00053 0.00000 -0.08117 -0.08079 3.71925 R7 2.67215 0.00053 0.00000 0.00653 0.00650 2.67866 R8 2.87792 -0.00007 0.00000 0.00272 0.00278 2.88070 R9 4.52267 -0.00005 0.00000 -0.03978 -0.03966 4.48301 R10 2.05620 0.00003 0.00000 0.00104 0.00105 2.05725 R11 2.72121 0.00007 0.00000 -0.01274 -0.01251 2.70869 R12 2.67307 0.00093 0.00000 0.00535 0.00516 2.67823 R13 2.04344 0.00038 0.00000 -0.00022 -0.00092 2.04252 R14 2.56653 0.00032 0.00000 0.00699 0.00683 2.57337 R15 2.05263 -0.00014 0.00000 -0.00030 -0.00030 2.05233 R16 2.84867 0.00013 0.00000 -0.00231 -0.00265 2.84602 R17 2.05008 -0.00016 0.00000 -0.00048 -0.00048 2.04960 R18 2.88375 0.00002 0.00000 0.00160 0.00158 2.88533 R19 2.08523 -0.00008 0.00000 0.00004 0.00004 2.08528 R20 2.06974 -0.00011 0.00000 -0.00066 -0.00066 2.06907 R21 5.00549 0.00002 0.00000 0.00588 0.00542 5.01091 R22 4.97863 0.00020 0.00000 0.00947 0.00970 4.98832 R23 2.05295 0.00058 0.00000 0.00219 0.00174 2.05469 R24 4.64604 -0.00034 0.00000 -0.07972 -0.07970 4.56634 R25 2.66726 -0.00025 0.00000 0.00456 0.00485 2.67211 R26 2.04854 -0.00015 0.00000 -0.00084 -0.00084 2.04770 R27 2.05182 -0.00016 0.00000 0.00006 0.00006 2.05187 R28 2.06732 -0.00016 0.00000 0.00024 0.00027 2.06759 R29 2.08596 -0.00006 0.00000 0.00006 0.00006 2.08601 A1 1.61445 -0.00008 0.00000 -0.03207 -0.03165 1.58280 A2 1.43672 0.00000 0.00000 -0.03405 -0.03405 1.40266 A3 1.87741 0.00007 0.00000 0.02135 0.02115 1.89857 A4 1.99855 -0.00008 0.00000 -0.04719 -0.04667 1.95188 A5 1.47087 0.00003 0.00000 -0.02827 -0.02855 1.44232 A6 1.51583 0.00003 0.00000 0.02942 0.02919 1.54502 A7 1.88251 0.00006 0.00000 0.00518 0.00429 1.88680 A8 2.19610 -0.00005 0.00000 0.00422 0.00418 2.20028 A9 2.16535 -0.00001 0.00000 0.00245 0.00246 2.16781 A10 1.85475 -0.00003 0.00000 0.01306 0.01339 1.86814 A11 1.84931 0.00001 0.00000 -0.00139 -0.00199 1.84732 A12 2.31942 0.00011 0.00000 0.01683 0.01698 2.33641 A13 2.12995 -0.00007 0.00000 -0.01126 -0.01123 2.11872 A14 1.56695 0.00013 0.00000 0.02331 0.02324 1.59020 A15 2.11194 -0.00011 0.00000 -0.01148 -0.01172 2.10022 A16 1.42908 -0.00001 0.00000 -0.00435 -0.00446 1.42462 A17 1.78765 0.00010 0.00000 -0.01746 -0.01749 1.77016 A18 1.67270 -0.00027 0.00000 -0.03260 -0.03273 1.63997 A19 1.89178 -0.00007 0.00000 0.00116 0.00057 1.89235 A20 2.17954 0.00004 0.00000 0.00715 0.00607 2.18561 A21 2.19588 0.00006 0.00000 0.00463 0.00368 2.19955 A22 1.92354 -0.00009 0.00000 -0.00070 -0.00046 1.92308 A23 2.16774 0.00006 0.00000 0.00215 0.00203 2.16977 A24 2.19055 0.00003 0.00000 -0.00143 -0.00155 2.18899 A25 1.91005 0.00020 0.00000 -0.00343 -0.00375 1.90631 A26 2.20538 -0.00013 0.00000 -0.00024 -0.00018 2.20520 A27 2.16359 -0.00007 0.00000 0.00184 0.00190 2.16550 A28 1.78057 -0.00001 0.00000 -0.00327 -0.00347 1.77710 A29 1.91439 0.00001 0.00000 -0.00089 -0.00082 1.91357 A30 1.99740 0.00006 0.00000 0.00522 0.00528 2.00268 A31 1.90320 0.00004 0.00000 -0.00278 -0.00278 1.90042 A32 2.00248 -0.00001 0.00000 0.00053 0.00062 2.00310 A33 1.86393 -0.00008 0.00000 0.00072 0.00068 1.86462 A34 1.84384 0.00003 0.00000 0.01987 0.01955 1.86339 A35 1.81891 0.00003 0.00000 -0.01164 -0.01137 1.80754 A36 0.96317 -0.00006 0.00000 0.00324 0.00291 0.96608 A37 1.86889 -0.00004 0.00000 -0.00694 -0.00697 1.86192 A38 1.41936 0.00008 0.00000 0.02674 0.02685 1.44620 A39 1.39835 0.00006 0.00000 0.01274 0.01284 1.41119 A40 2.11015 -0.00007 0.00000 -0.00804 -0.00834 2.10181 A41 2.28630 0.00007 0.00000 0.02973 0.02962 2.31592 A42 2.37855 0.00000 0.00000 -0.01011 -0.01014 2.36841 A43 2.78116 -0.00003 0.00000 -0.00858 -0.00864 2.77252 A44 2.08356 0.00003 0.00000 -0.00403 -0.00412 2.07944 A45 1.69487 0.00001 0.00000 -0.01694 -0.01684 1.67803 A46 1.54001 0.00001 0.00000 0.00959 0.00971 1.54972 A47 0.92388 -0.00001 0.00000 0.00394 0.00379 0.92768 A48 1.20913 0.00002 0.00000 0.01364 0.01385 1.22299 A49 1.13542 -0.00003 0.00000 0.01166 0.01156 1.14698 A50 1.37321 0.00006 0.00000 0.01377 0.01375 1.38696 A51 1.89439 0.00006 0.00000 -0.00116 -0.00111 1.89327 A52 2.19453 -0.00001 0.00000 0.00125 0.00119 2.19572 A53 2.18925 -0.00003 0.00000 0.00107 0.00102 2.19027 A54 1.91270 -0.00008 0.00000 0.00277 0.00303 1.91574 A55 2.18817 0.00005 0.00000 -0.00040 -0.00057 2.18761 A56 2.17726 0.00003 0.00000 -0.00097 -0.00116 2.17611 A57 1.75038 -0.00001 0.00000 0.00534 0.00607 1.75645 A58 1.58511 0.00015 0.00000 0.03956 0.03958 1.62469 A59 2.02198 0.00008 0.00000 -0.00251 -0.00301 2.01897 A60 1.90256 -0.00008 0.00000 0.00238 0.00305 1.90561 A61 2.01080 -0.00002 0.00000 -0.00220 -0.00248 2.00832 A62 1.89427 0.00012 0.00000 0.00116 0.00126 1.89554 A63 2.68059 -0.00010 0.00000 -0.04340 -0.04371 2.63688 A64 1.87786 -0.00009 0.00000 -0.00331 -0.00392 1.87394 D1 0.60771 -0.00020 0.00000 -0.02433 -0.02443 0.58328 D2 -1.31775 -0.00008 0.00000 -0.01331 -0.01370 -1.33145 D3 2.48726 -0.00014 0.00000 -0.01511 -0.01462 2.47264 D4 0.56180 -0.00001 0.00000 -0.00409 -0.00389 0.55791 D5 -1.64257 -0.00014 0.00000 -0.02142 -0.02130 -1.66387 D6 2.71515 -0.00001 0.00000 -0.01040 -0.01057 2.70458 D7 1.18343 -0.00003 0.00000 -0.02187 -0.02195 1.16148 D8 -1.85432 -0.00006 0.00000 -0.03622 -0.03636 -1.89068 D9 1.34199 0.00004 0.00000 -0.02185 -0.02171 1.32028 D10 -1.69576 0.00001 0.00000 -0.03620 -0.03612 -1.73188 D11 -0.26052 0.00000 0.00000 0.02413 0.02422 -0.23631 D12 2.98491 -0.00003 0.00000 0.00978 0.00981 2.99472 D13 -3.11290 -0.00002 0.00000 -0.01878 -0.01881 -3.13170 D14 0.13254 -0.00005 0.00000 -0.03313 -0.03321 0.09933 D15 -1.13147 0.00006 0.00000 0.02292 0.02288 -1.10860 D16 -0.28696 -0.00011 0.00000 0.00052 0.00035 -0.28660 D17 1.04460 0.00008 0.00000 0.02260 0.02246 1.06706 D18 -3.11841 -0.00004 0.00000 0.01835 0.01758 -3.10083 D19 -1.54643 0.00004 0.00000 0.03543 0.03508 -1.51134 D20 -0.70191 -0.00012 0.00000 0.01304 0.01256 -0.68935 D21 0.62965 0.00006 0.00000 0.03512 0.03467 0.66432 D22 2.74983 -0.00006 0.00000 0.03086 0.02979 2.77961 D23 0.44212 -0.00003 0.00000 -0.02271 -0.02263 0.41950 D24 1.28664 -0.00019 0.00000 -0.04510 -0.04515 1.24149 D25 2.61820 -0.00001 0.00000 -0.02302 -0.02304 2.59516 D26 -1.54481 -0.00013 0.00000 -0.02728 -0.02792 -1.57273 D27 -2.98237 -0.00002 0.00000 0.01962 0.01975 -2.96262 D28 -2.13785 -0.00019 0.00000 -0.00277 -0.00278 -2.14063 D29 -0.80629 0.00000 0.00000 0.01930 0.01933 -0.78696 D30 1.31388 -0.00012 0.00000 0.01505 0.01445 1.32834 D31 1.06730 0.00002 0.00000 -0.00448 -0.00479 1.06252 D32 -0.89933 0.00005 0.00000 0.00020 0.00011 -0.89921 D33 2.21369 0.00003 0.00000 -0.00272 -0.00277 2.21092 D34 -1.42681 -0.00033 0.00000 -0.04211 -0.04226 -1.46907 D35 1.61173 -0.00015 0.00000 -0.03014 -0.03027 1.58146 D36 0.34431 -0.00008 0.00000 -0.00225 -0.00221 0.34209 D37 -2.90034 0.00009 0.00000 0.00972 0.00978 -2.89057 D38 -1.48972 -0.00034 0.00000 -0.04428 -0.04446 -1.53418 D39 1.54882 -0.00016 0.00000 -0.03231 -0.03247 1.51635 D40 2.86089 -0.00036 0.00000 -0.04020 -0.04013 2.82076 D41 -0.38376 -0.00018 0.00000 -0.02822 -0.02813 -0.41189 D42 -0.46858 0.00010 0.00000 0.01524 0.01497 -0.45361 D43 -2.65231 0.00002 0.00000 0.01580 0.01580 -2.63652 D44 1.52468 0.00005 0.00000 0.02068 0.02156 1.54624 D45 1.88721 0.00028 0.00000 0.04231 0.04244 1.92965 D46 -0.29653 0.00019 0.00000 0.04288 0.04327 -0.25326 D47 -2.40272 0.00023 0.00000 0.04776 0.04904 -2.35368 D48 -2.99307 0.00036 0.00000 0.05265 0.05223 -2.94084 D49 1.10638 0.00028 0.00000 0.05322 0.05306 1.15944 D50 -0.99981 0.00031 0.00000 0.05810 0.05882 -0.94099 D51 -1.81553 0.00030 0.00000 0.02954 0.02959 -1.78593 D52 1.27259 0.00024 0.00000 0.02990 0.02991 1.30250 D53 -0.06067 0.00002 0.00000 -0.01234 -0.01236 -0.07303 D54 3.02745 -0.00004 0.00000 -0.01199 -0.01205 3.01540 D55 2.89864 0.00016 0.00000 0.06091 0.06109 2.95973 D56 -0.29642 0.00010 0.00000 0.06126 0.06141 -0.23502 D57 0.13165 -0.00001 0.00000 0.00917 0.00917 0.14082 D58 2.06305 0.00002 0.00000 0.00181 0.00184 2.06489 D59 -0.30860 0.00000 0.00000 0.00552 0.00544 -0.30316 D60 -0.73079 0.00004 0.00000 0.00821 0.00826 -0.72253 D61 -1.75141 -0.00008 0.00000 -0.02440 -0.02420 -1.77561 D62 0.03824 0.00000 0.00000 0.01272 0.01309 0.05133 D63 -1.70415 0.00000 0.00000 0.03980 0.03971 -1.66444 D64 0.22724 0.00003 0.00000 0.03244 0.03239 0.25963 D65 -2.14440 0.00001 0.00000 0.03614 0.03598 -2.10842 D66 -2.56659 0.00005 0.00000 0.03883 0.03881 -2.52779 D67 2.69597 -0.00007 0.00000 0.00623 0.00635 2.70232 D68 -1.79756 0.00001 0.00000 0.04334 0.04364 -1.75393 D69 1.62187 -0.00013 0.00000 -0.03465 -0.03480 1.58708 D70 -2.72992 -0.00011 0.00000 -0.04201 -0.04212 -2.77204 D71 1.18162 -0.00013 0.00000 -0.03830 -0.03852 1.14310 D72 0.75943 -0.00008 0.00000 -0.03561 -0.03570 0.72373 D73 -0.26119 -0.00020 0.00000 -0.06822 -0.06816 -0.32935 D74 1.52846 -0.00013 0.00000 -0.03110 -0.03087 1.49759 D75 -0.13667 -0.00006 0.00000 -0.01403 -0.01398 -0.15065 D76 3.10022 0.00000 0.00000 0.00678 0.00675 3.10698 D77 3.05925 0.00000 0.00000 -0.01452 -0.01444 3.04482 D78 0.01296 0.00006 0.00000 0.00629 0.00630 0.01926 D79 0.26080 0.00010 0.00000 0.03214 0.03207 0.29287 D80 -1.75506 0.00006 0.00000 0.03730 0.03728 -1.71778 D81 2.43404 0.00011 0.00000 0.03349 0.03342 2.46746 D82 -2.97332 0.00004 0.00000 0.01181 0.01178 -2.96154 D83 1.29400 0.00000 0.00000 0.01697 0.01699 1.31099 D84 -0.80008 0.00005 0.00000 0.01316 0.01313 -0.78694 D85 1.65738 -0.00001 0.00000 -0.02380 -0.02399 1.63339 D86 -0.29119 -0.00004 0.00000 -0.03825 -0.03821 -0.32941 D87 1.37268 0.00003 0.00000 -0.00967 -0.00969 1.36299 D88 1.59082 -0.00003 0.00000 -0.02926 -0.02921 1.56161 D89 -2.77207 0.00010 0.00000 -0.01072 -0.01066 -2.78274 D90 2.09778 0.00003 0.00000 -0.01706 -0.01706 2.08072 D91 -2.60179 0.00001 0.00000 -0.02752 -0.02772 -2.62950 D92 1.73283 -0.00002 0.00000 -0.04198 -0.04194 1.69089 D93 -2.88648 0.00005 0.00000 -0.01339 -0.01342 -2.89990 D94 -2.66835 -0.00001 0.00000 -0.03298 -0.03294 -2.70128 D95 -0.74805 0.00012 0.00000 -0.01444 -0.01439 -0.76244 D96 -2.16139 0.00005 0.00000 -0.02079 -0.02079 -2.18218 D97 -0.51247 -0.00006 0.00000 -0.02828 -0.02845 -0.54092 D98 -2.46105 -0.00010 0.00000 -0.04273 -0.04267 -2.50372 D99 -0.79717 -0.00002 0.00000 -0.01414 -0.01415 -0.81132 D100 -0.57903 -0.00008 0.00000 -0.03374 -0.03367 -0.61271 D101 1.34126 0.00004 0.00000 -0.01520 -0.01512 1.32614 D102 -0.07207 -0.00003 0.00000 -0.02154 -0.02152 -0.09360 D103 0.54395 0.00007 0.00000 0.01635 0.01642 0.56037 D104 2.97972 0.00005 0.00000 0.04412 0.04320 3.02292 D105 -1.30054 0.00005 0.00000 -0.00009 0.00023 -1.30032 D106 1.13523 0.00003 0.00000 0.02767 0.02700 1.16223 D107 2.66684 -0.00001 0.00000 0.00277 0.00313 2.66998 D108 -1.18057 -0.00003 0.00000 0.03054 0.02991 -1.15066 D109 -2.27030 0.00005 0.00000 0.01333 0.01356 -2.25674 D110 0.16547 0.00003 0.00000 0.04110 0.04034 0.20581 D111 -0.05707 0.00007 0.00000 -0.01448 -0.01457 -0.07163 D112 2.98148 0.00010 0.00000 -0.00020 -0.00023 2.98124 D113 -3.09599 -0.00011 0.00000 -0.02642 -0.02652 -3.12252 D114 -0.05745 -0.00008 0.00000 -0.01214 -0.01219 -0.06964 Item Value Threshold Converged? Maximum Force 0.000935 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.152827 0.001800 NO RMS Displacement 0.024553 0.001200 NO Predicted change in Energy=-4.847101D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.764152 0.966999 -0.333015 2 6 0 0.938350 -1.112657 0.321598 3 6 0 -0.693748 0.418085 -1.254597 4 6 0 -1.508881 1.200840 -0.372879 5 6 0 -2.078538 0.403192 0.572456 6 6 0 -1.818462 -1.039291 0.226353 7 6 0 -0.679076 -0.918267 -0.782819 8 1 0 -0.259520 0.770498 -2.179529 9 6 0 0.822202 -0.192689 1.393711 10 6 0 1.277448 1.070829 0.951307 11 1 0 0.375165 -0.397620 2.359288 12 1 0 1.173285 1.995636 1.510639 13 6 0 1.935105 -0.493803 -0.651698 14 1 0 1.791532 -0.770211 -1.700549 15 1 0 2.952290 -0.811313 -0.363509 16 1 0 -0.487842 -1.741576 -1.466776 17 1 0 0.932887 -2.187614 0.493635 18 1 0 2.186216 1.773128 -0.922926 19 1 0 -2.701508 -1.463956 -0.281148 20 1 0 -1.604699 -1.685104 1.084286 21 1 0 -1.607583 2.281006 -0.427652 22 1 0 -2.718339 0.727032 1.386174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.331403 0.000000 3 C 2.681771 2.737025 0.000000 4 C 3.281618 3.438532 1.433379 0.000000 5 C 3.987985 3.385608 2.292594 1.361767 0.000000 6 C 4.144058 2.759432 2.362655 2.339467 1.506049 7 C 3.118640 1.968143 1.417260 2.312410 2.354043 8 H 2.746539 3.352134 1.080855 2.238321 3.319211 9 C 2.283360 1.417484 3.112023 3.239862 3.073081 10 C 1.377369 2.297637 3.029473 3.087717 3.442661 11 H 3.322645 2.231734 3.855919 3.683671 3.139224 12 H 2.192323 3.336241 3.690666 3.372441 3.740378 13 C 1.504901 1.524403 2.847085 3.848453 4.290977 14 H 2.211063 2.221321 2.790616 4.066998 4.639059 15 H 2.138924 2.148518 3.949563 4.893965 5.259304 16 H 3.700442 2.372307 2.179805 3.301052 3.359882 17 H 3.365403 1.088650 3.534392 4.265524 3.973307 18 H 1.084424 3.381385 3.200053 3.779392 4.722395 19 H 5.084718 3.706114 2.919038 2.920944 2.145454 20 H 4.515701 2.715969 3.274692 3.234375 2.201697 21 H 3.619968 4.308144 2.233699 1.086049 2.179037 22 H 4.806863 4.229558 3.341869 2.186676 1.084599 6 7 8 9 10 6 C 0.000000 7 C 1.526851 0.000000 8 H 3.390266 2.231312 0.000000 9 C 3.008748 2.741821 3.855632 0.000000 10 C 3.816127 3.285069 3.500658 1.414018 0.000000 11 H 3.126204 3.354896 4.729501 1.083595 2.225503 12 H 4.450924 4.145120 4.143819 2.219392 1.085805 13 C 3.893301 2.651660 2.957889 2.347960 2.334569 14 H 4.100904 2.639707 2.609601 3.293566 3.268953 15 H 4.812482 3.657058 4.014446 2.829804 2.841882 16 H 2.265047 1.087293 2.621195 3.506801 4.107675 17 H 2.993327 2.416402 4.161499 2.191373 3.308419 18 H 5.026727 3.933590 2.926763 3.330432 2.198143 19 H 1.103480 2.153992 3.815749 4.103390 4.876082 20 H 1.094905 2.220563 4.300230 2.865815 3.989940 21 H 3.390659 3.350167 2.677309 3.916681 3.418986 22 H 2.296707 3.401490 4.331503 3.658057 4.034058 11 12 13 14 15 11 H 0.000000 12 H 2.661743 0.000000 13 C 3.392447 3.384284 0.000000 14 H 4.315924 4.282975 1.094123 0.000000 15 H 3.771781 3.815266 1.103871 1.771080 0.000000 16 H 4.146054 5.058765 2.844637 2.488724 3.730562 17 H 2.644956 4.311806 2.277108 2.749682 2.589766 18 H 4.331856 2.645331 2.296867 2.688689 2.753026 19 H 4.192242 5.494843 4.751492 4.762708 5.691938 20 H 2.683860 4.631071 4.118622 4.486282 4.860635 21 H 4.344348 3.401711 4.505597 4.741748 5.509900 22 H 3.432427 4.095069 5.224739 5.666439 6.130573 16 17 18 19 20 16 H 0.000000 17 H 2.461835 0.000000 18 H 4.449663 4.389186 0.000000 19 H 2.526480 3.785868 5.897494 0.000000 20 H 2.785404 2.653437 5.509928 1.765306 0.000000 21 H 4.302879 5.222196 3.859552 3.904213 4.244525 22 H 4.382747 4.756389 5.520953 2.753302 2.673898 21 22 21 H 0.000000 22 H 2.634119 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] Deg. of freedom 60 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 1.810586 0.829888 -0.439133 2 6 0 0.885899 -1.127825 0.425594 3 6 0 -0.683984 0.323536 -1.283302 4 6 0 -1.446067 1.232025 -0.478036 5 6 0 -2.044541 0.563418 0.546270 6 6 0 -1.864331 -0.918037 0.343788 7 6 0 -0.732993 -0.958332 -0.680774 8 1 0 -0.243678 0.558945 -2.241926 9 6 0 0.831343 -0.101215 1.401481 10 6 0 1.346171 1.086250 0.831986 11 1 0 0.386439 -0.185368 2.385939 12 1 0 1.297374 2.066183 1.297090 13 6 0 1.901191 -0.662321 -0.611850 14 1 0 1.730213 -1.033361 -1.626838 15 1 0 2.904008 -1.003231 -0.300933 16 1 0 -0.593534 -1.854391 -1.280637 17 1 0 0.826622 -2.178611 0.703972 18 1 0 2.266598 1.550000 -1.109555 19 1 0 -2.774621 -1.343460 -0.112342 20 1 0 -1.673703 -1.486023 1.260232 21 1 0 -1.489057 2.305145 -0.639490 22 1 0 -2.656303 0.999855 1.328335 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3897884 1.3054068 1.2440179 Standard basis: 6-31G(d) (6D, 7F) There are 174 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 174 basis functions, 328 primitive gaussians, 174 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 519.3702467453 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -388.170852264 A.U. after 13 cycles Convg = 0.6557D-08 -V/T = 2.0099 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 0.000354186 -0.000007609 0.000205497 2 6 -0.000768934 -0.000187517 -0.001598963 3 6 -0.000871640 0.001127469 -0.000046561 4 6 0.000178981 0.000565299 -0.000327435 5 6 0.000323863 -0.000088971 0.000591819 6 6 -0.000253230 -0.000045894 0.000037242 7 6 0.000974703 -0.001846998 0.001409337 8 1 0.000113503 0.000241014 -0.000872669 9 6 -0.000730260 0.000934514 0.000387433 10 6 -0.000373341 0.000091231 0.000857461 11 1 0.000131213 0.000044250 -0.000038846 12 1 0.000038926 -0.000098013 0.000006378 13 6 0.000512855 -0.000324242 -0.000274227 14 1 0.000065105 0.000197646 0.000020437 15 1 -0.000034458 -0.000167438 -0.000253054 16 1 -0.000139934 -0.000524822 -0.000298516 17 1 0.000367577 0.000248011 0.000210136 18 1 0.000185081 -0.000089473 0.000179192 19 1 0.000003194 0.000001509 0.000023575 20 1 -0.000054592 -0.000034314 -0.000068821 21 1 -0.000046824 -0.000048128 -0.000047916 22 1 0.000024024 0.000012476 -0.000101500 ------------------------------------------------------------------- Cartesian Forces: Max 0.001846998 RMS 0.000512452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001243224 RMS 0.000186336 Search for a saddle point. Step number 4 out of a maximum of 132 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 --- -0.01251 0.00125 0.00268 0.00385 0.00534 Eigenvalues --- 0.00689 0.00883 0.00986 0.01054 0.01118 Eigenvalues --- 0.01205 0.01336 0.01432 0.01686 0.02020 Eigenvalues --- 0.02477 0.02783 0.02845 0.03015 0.03191 Eigenvalues --- 0.03637 0.03717 0.04106 0.04441 0.04803 Eigenvalues --- 0.05433 0.05783 0.06369 0.07113 0.07717 Eigenvalues --- 0.07905 0.10201 0.10454 0.11062 0.11120 Eigenvalues --- 0.11504 0.11908 0.14653 0.19402 0.21675 Eigenvalues --- 0.23709 0.25047 0.28415 0.29778 0.30313 Eigenvalues --- 0.31905 0.32226 0.34499 0.34801 0.34882 Eigenvalues --- 0.37011 0.37533 0.39412 0.39812 0.39954 Eigenvalues --- 0.40015 0.40495 0.40630 0.47276 0.56081 Eigenvectors required to have negative eigenvalues: R6 R24 R1 R9 R21 1 0.48329 0.29102 0.27351 0.26333 0.22957 D50 D67 D49 D70 D61 1 -0.14751 0.14017 -0.13353 -0.13127 0.12584 RFO step: Lambda0=4.875875813D-05 Lambda=-4.19145910D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.952 Iteration 1 RMS(Cart)= 0.02518313 RMS(Int)= 0.00065731 Iteration 2 RMS(Cart)= 0.00056827 RMS(Int)= 0.00031108 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00031108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.06781 -0.00003 0.00000 0.20155 0.20131 5.26912 R2 5.19021 0.00046 0.00000 0.16138 0.16172 5.35193 R3 2.60285 0.00070 0.00000 -0.00716 -0.00682 2.59603 R4 2.84385 0.00051 0.00000 -0.00077 -0.00100 2.84285 R5 2.04926 -0.00009 0.00000 -0.00042 -0.00042 2.04884 R6 3.71925 -0.00059 0.00000 -0.03805 -0.03763 3.68163 R7 2.67866 0.00093 0.00000 0.00390 0.00384 2.68250 R8 2.88070 0.00001 0.00000 0.00205 0.00190 2.88261 R9 4.48301 -0.00005 0.00000 -0.00871 -0.00865 4.47437 R10 2.05725 0.00002 0.00000 0.00029 0.00034 2.05760 R11 2.70869 -0.00013 0.00000 -0.01248 -0.01219 2.69651 R12 2.67823 0.00124 0.00000 0.00448 0.00454 2.68278 R13 2.04252 0.00062 0.00000 0.00115 0.00046 2.04298 R14 2.57337 0.00053 0.00000 0.00767 0.00739 2.58076 R15 2.05233 -0.00004 0.00000 -0.00029 -0.00029 2.05205 R16 2.84602 0.00041 0.00000 -0.00138 -0.00188 2.84414 R17 2.04960 -0.00008 0.00000 -0.00053 -0.00053 2.04907 R18 2.88533 0.00010 0.00000 0.00099 0.00102 2.88635 R19 2.08528 -0.00001 0.00000 0.00018 0.00018 2.08545 R20 2.06907 -0.00005 0.00000 -0.00082 -0.00082 2.06825 R21 5.01091 -0.00004 0.00000 0.03449 0.03416 5.04507 R22 4.98832 0.00026 0.00000 0.03000 0.03042 5.01875 R23 2.05469 0.00051 0.00000 0.00196 0.00156 2.05624 R24 4.56634 -0.00031 0.00000 -0.04488 -0.04498 4.52136 R25 2.67211 -0.00038 0.00000 0.00681 0.00724 2.67935 R26 2.04770 -0.00010 0.00000 -0.00101 -0.00101 2.04669 R27 2.05187 -0.00009 0.00000 -0.00018 -0.00018 2.05169 R28 2.06759 -0.00004 0.00000 0.00042 0.00041 2.06800 R29 2.08601 -0.00005 0.00000 -0.00009 -0.00009 2.08593 A1 1.58280 -0.00008 0.00000 -0.03240 -0.03199 1.55081 A2 1.40266 0.00011 0.00000 -0.03391 -0.03383 1.36883 A3 1.89857 0.00001 0.00000 0.02367 0.02345 1.92201 A4 1.95188 0.00001 0.00000 -0.04742 -0.04677 1.90511 A5 1.44232 0.00009 0.00000 -0.03112 -0.03136 1.41097 A6 1.54502 -0.00007 0.00000 0.03299 0.03268 1.57771 A7 1.88680 0.00014 0.00000 0.00665 0.00572 1.89252 A8 2.20028 -0.00007 0.00000 0.00206 0.00210 2.20238 A9 2.16781 -0.00007 0.00000 0.00099 0.00105 2.16887 A10 1.86814 -0.00016 0.00000 0.00268 0.00291 1.87106 A11 1.84732 0.00005 0.00000 0.00226 0.00183 1.84915 A12 2.33641 -0.00004 0.00000 0.00243 0.00248 2.33888 A13 2.11872 0.00001 0.00000 -0.00860 -0.00851 2.11021 A14 1.59020 0.00013 0.00000 0.02597 0.02601 1.61620 A15 2.10022 -0.00018 0.00000 -0.00942 -0.00940 2.09083 A16 1.42462 0.00002 0.00000 -0.00651 -0.00667 1.41794 A17 1.77016 -0.00011 0.00000 -0.03254 -0.03261 1.73755 A18 1.63997 -0.00018 0.00000 -0.02657 -0.02673 1.61323 A19 1.89235 0.00005 0.00000 0.00073 0.00005 1.89239 A20 2.18561 0.00004 0.00000 0.00437 0.00313 2.18874 A21 2.19955 -0.00008 0.00000 0.00305 0.00204 2.20159 A22 1.92308 -0.00018 0.00000 -0.00110 -0.00070 1.92238 A23 2.16977 0.00009 0.00000 0.00179 0.00159 2.17136 A24 2.18899 0.00009 0.00000 -0.00089 -0.00110 2.18790 A25 1.90631 0.00029 0.00000 -0.00401 -0.00444 1.90186 A26 2.20520 -0.00020 0.00000 -0.00072 -0.00067 2.20453 A27 2.16550 -0.00010 0.00000 0.00181 0.00184 2.16734 A28 1.77710 -0.00013 0.00000 -0.00457 -0.00464 1.77246 A29 1.91357 0.00007 0.00000 -0.00164 -0.00165 1.91192 A30 2.00268 0.00004 0.00000 0.00521 0.00524 2.00792 A31 1.90042 0.00009 0.00000 -0.00272 -0.00273 1.89769 A32 2.00310 0.00000 0.00000 0.00101 0.00105 2.00414 A33 1.86462 -0.00005 0.00000 0.00205 0.00204 1.86666 A34 1.86339 -0.00005 0.00000 0.01158 0.01135 1.87474 A35 1.80754 -0.00004 0.00000 -0.01730 -0.01711 1.79043 A36 0.96608 -0.00003 0.00000 -0.00334 -0.00364 0.96244 A37 1.86192 -0.00006 0.00000 -0.00619 -0.00634 1.85558 A38 1.44620 0.00001 0.00000 0.02039 0.02045 1.46665 A39 1.41119 0.00005 0.00000 0.00647 0.00646 1.41765 A40 2.10181 0.00002 0.00000 -0.00148 -0.00163 2.10018 A41 2.31592 -0.00002 0.00000 0.01779 0.01767 2.33360 A42 2.36841 -0.00005 0.00000 -0.02253 -0.02262 2.34578 A43 2.77252 -0.00006 0.00000 -0.02151 -0.02181 2.75072 A44 2.07944 0.00002 0.00000 0.00056 0.00078 2.08022 A45 1.67803 0.00000 0.00000 -0.01727 -0.01707 1.66095 A46 1.54972 0.00007 0.00000 0.01231 0.01237 1.56209 A47 0.92768 -0.00001 0.00000 -0.00259 -0.00271 0.92496 A48 1.22299 0.00006 0.00000 0.02042 0.02071 1.24370 A49 1.14698 -0.00004 0.00000 0.00487 0.00483 1.15181 A50 1.38696 0.00007 0.00000 0.00979 0.00975 1.39671 A51 1.89327 0.00011 0.00000 -0.00053 -0.00071 1.89256 A52 2.19572 -0.00001 0.00000 0.00176 0.00165 2.19737 A53 2.19027 -0.00009 0.00000 0.00122 0.00112 2.19140 A54 1.91574 -0.00012 0.00000 0.00226 0.00253 1.91826 A55 2.18761 0.00010 0.00000 0.00049 0.00031 2.18791 A56 2.17611 0.00002 0.00000 -0.00149 -0.00168 2.17442 A57 1.75645 -0.00014 0.00000 0.00543 0.00603 1.76248 A58 1.62469 -0.00002 0.00000 0.03772 0.03778 1.66247 A59 2.01897 0.00013 0.00000 -0.00230 -0.00296 2.01601 A60 1.90561 0.00005 0.00000 0.00161 0.00207 1.90768 A61 2.00832 -0.00001 0.00000 -0.00138 -0.00145 2.00687 A62 1.89554 0.00010 0.00000 -0.00109 -0.00102 1.89451 A63 2.63688 -0.00010 0.00000 -0.03970 -0.04002 2.59686 A64 1.87394 -0.00012 0.00000 -0.00184 -0.00214 1.87180 D1 0.58328 -0.00013 0.00000 -0.02234 -0.02225 0.56103 D2 -1.33145 -0.00013 0.00000 -0.01198 -0.01246 -1.34391 D3 2.47264 0.00001 0.00000 -0.00845 -0.00777 2.46487 D4 0.55791 0.00002 0.00000 0.00191 0.00201 0.55992 D5 -1.66387 -0.00003 0.00000 -0.01698 -0.01668 -1.68056 D6 2.70458 -0.00002 0.00000 -0.00662 -0.00690 2.69768 D7 1.16148 0.00008 0.00000 -0.02055 -0.02065 1.14083 D8 -1.89068 0.00002 0.00000 -0.03545 -0.03559 -1.92627 D9 1.32028 0.00014 0.00000 -0.02144 -0.02140 1.29888 D10 -1.73188 0.00008 0.00000 -0.03634 -0.03634 -1.76821 D11 -0.23631 -0.00001 0.00000 0.02614 0.02625 -0.21006 D12 2.99472 -0.00007 0.00000 0.01124 0.01131 3.00604 D13 -3.13170 0.00001 0.00000 -0.01551 -0.01550 3.13598 D14 0.09933 -0.00005 0.00000 -0.03041 -0.03044 0.06888 D15 -1.10860 0.00004 0.00000 0.01596 0.01596 -1.09264 D16 -0.28660 -0.00015 0.00000 -0.00051 -0.00070 -0.28730 D17 1.06706 0.00000 0.00000 0.01684 0.01679 1.08386 D18 -3.10083 -0.00003 0.00000 0.01407 0.01352 -3.08731 D19 -1.51134 -0.00006 0.00000 0.02815 0.02771 -1.48364 D20 -0.68935 -0.00025 0.00000 0.01168 0.01105 -0.67830 D21 0.66432 -0.00010 0.00000 0.02902 0.02854 0.69286 D22 2.77961 -0.00013 0.00000 0.02626 0.02527 2.80488 D23 0.41950 -0.00003 0.00000 -0.03121 -0.03121 0.38829 D24 1.24149 -0.00022 0.00000 -0.04768 -0.04786 1.19363 D25 2.59516 -0.00007 0.00000 -0.03033 -0.03037 2.56479 D26 -1.57273 -0.00010 0.00000 -0.03310 -0.03364 -1.60638 D27 -2.96262 -0.00005 0.00000 0.00965 0.00972 -2.95290 D28 -2.14063 -0.00024 0.00000 -0.00682 -0.00693 -2.14756 D29 -0.78696 -0.00009 0.00000 0.01052 0.01056 -0.77640 D30 1.32834 -0.00012 0.00000 0.00776 0.00729 1.33562 D31 1.06252 -0.00001 0.00000 0.00250 0.00219 1.06470 D32 -0.89921 0.00009 0.00000 0.01229 0.01227 -0.88695 D33 2.21092 0.00008 0.00000 -0.00108 -0.00149 2.20944 D34 -1.46907 -0.00025 0.00000 -0.04841 -0.04852 -1.51759 D35 1.58146 -0.00004 0.00000 -0.02001 -0.02012 1.56134 D36 0.34209 -0.00006 0.00000 -0.01284 -0.01282 0.32927 D37 -2.89057 0.00015 0.00000 0.01556 0.01558 -2.87499 D38 -1.53418 -0.00030 0.00000 -0.05604 -0.05604 -1.59023 D39 1.51635 -0.00008 0.00000 -0.02764 -0.02765 1.48870 D40 2.82076 -0.00029 0.00000 -0.03655 -0.03652 2.78424 D41 -0.41189 -0.00007 0.00000 -0.00815 -0.00813 -0.42002 D42 -0.45361 0.00014 0.00000 0.02654 0.02629 -0.42732 D43 -2.63652 0.00008 0.00000 0.02633 0.02652 -2.61000 D44 1.54624 0.00017 0.00000 0.03042 0.03099 1.57723 D45 1.92965 0.00017 0.00000 0.04118 0.04141 1.97107 D46 -0.25326 0.00011 0.00000 0.04097 0.04165 -0.21161 D47 -2.35368 0.00020 0.00000 0.04506 0.04611 -2.30757 D48 -2.94084 0.00028 0.00000 0.04963 0.04933 -2.89150 D49 1.15944 0.00022 0.00000 0.04942 0.04957 1.20901 D50 -0.94099 0.00031 0.00000 0.05351 0.05403 -0.88696 D51 -1.78593 0.00026 0.00000 0.03306 0.03307 -1.75286 D52 1.30250 0.00018 0.00000 0.02914 0.02911 1.33161 D53 -0.07303 0.00003 0.00000 -0.00744 -0.00743 -0.08047 D54 3.01540 -0.00004 0.00000 -0.01136 -0.01140 3.00401 D55 2.95973 0.00012 0.00000 0.07042 0.07059 3.03032 D56 -0.23502 0.00004 0.00000 0.06651 0.06662 -0.16839 D57 0.14082 -0.00004 0.00000 0.00275 0.00273 0.14355 D58 2.06489 -0.00013 0.00000 -0.01447 -0.01451 2.05038 D59 -0.30316 -0.00007 0.00000 0.00388 0.00392 -0.29924 D60 -0.72253 -0.00006 0.00000 0.00856 0.00878 -0.71374 D61 -1.77561 -0.00015 0.00000 -0.02313 -0.02307 -1.79868 D62 0.05133 -0.00004 0.00000 0.00603 0.00627 0.05760 D63 -1.66444 0.00013 0.00000 0.04683 0.04679 -1.61765 D64 0.25963 0.00004 0.00000 0.02961 0.02955 0.28918 D65 -2.10842 0.00010 0.00000 0.04796 0.04798 -2.06044 D66 -2.52779 0.00011 0.00000 0.05264 0.05284 -2.47494 D67 2.70232 0.00002 0.00000 0.02095 0.02099 2.72330 D68 -1.75393 0.00014 0.00000 0.05011 0.05033 -1.70360 D69 1.58708 0.00003 0.00000 -0.03192 -0.03204 1.55504 D70 -2.77204 -0.00005 0.00000 -0.04915 -0.04928 -2.82132 D71 1.14310 0.00000 0.00000 -0.03079 -0.03085 1.11224 D72 0.72373 0.00001 0.00000 -0.02612 -0.02599 0.69774 D73 -0.32935 -0.00008 0.00000 -0.05780 -0.05784 -0.38719 D74 1.49759 0.00004 0.00000 -0.02864 -0.02850 1.46909 D75 -0.15065 -0.00007 0.00000 -0.01876 -0.01877 -0.16942 D76 3.10698 -0.00001 0.00000 0.00841 0.00837 3.11535 D77 3.04482 0.00001 0.00000 -0.01489 -0.01486 3.02996 D78 0.01926 0.00007 0.00000 0.01228 0.01228 0.03154 D79 0.29287 0.00012 0.00000 0.03479 0.03477 0.32764 D80 -1.71778 0.00006 0.00000 0.04078 0.04079 -1.67700 D81 2.46746 0.00005 0.00000 0.03580 0.03579 2.50325 D82 -2.96154 0.00005 0.00000 0.00818 0.00815 -2.95338 D83 1.31099 -0.00001 0.00000 0.01417 0.01417 1.32516 D84 -0.78694 -0.00002 0.00000 0.00919 0.00917 -0.77778 D85 1.63339 -0.00010 0.00000 -0.03483 -0.03497 1.59841 D86 -0.32941 -0.00001 0.00000 -0.03800 -0.03804 -0.36745 D87 1.36299 -0.00008 0.00000 -0.02377 -0.02414 1.33885 D88 1.56161 -0.00011 0.00000 -0.06122 -0.06068 1.50093 D89 -2.78274 0.00001 0.00000 -0.02856 -0.02850 -2.81123 D90 2.08072 -0.00007 0.00000 -0.03033 -0.03029 2.05042 D91 -2.62950 -0.00006 0.00000 -0.03996 -0.04011 -2.66962 D92 1.69089 0.00003 0.00000 -0.04313 -0.04318 1.64770 D93 -2.89990 -0.00004 0.00000 -0.02890 -0.02928 -2.92918 D94 -2.70128 -0.00006 0.00000 -0.06635 -0.06582 -2.76711 D95 -0.76244 0.00006 0.00000 -0.03369 -0.03364 -0.79608 D96 -2.18218 -0.00002 0.00000 -0.03546 -0.03544 -2.21761 D97 -0.54092 -0.00005 0.00000 -0.03864 -0.03880 -0.57972 D98 -2.50372 0.00004 0.00000 -0.04182 -0.04187 -2.54559 D99 -0.81132 -0.00003 0.00000 -0.02758 -0.02797 -0.83929 D100 -0.61271 -0.00006 0.00000 -0.06504 -0.06451 -0.67721 D101 1.32614 0.00006 0.00000 -0.03238 -0.03232 1.29381 D102 -0.09360 -0.00002 0.00000 -0.03414 -0.03412 -0.12772 D103 0.56037 0.00004 0.00000 0.01977 0.01985 0.58022 D104 3.02292 -0.00009 0.00000 0.04357 0.04268 3.06560 D105 -1.30032 0.00012 0.00000 0.01159 0.01235 -1.28797 D106 1.16223 -0.00001 0.00000 0.03540 0.03519 1.19742 D107 2.66998 0.00005 0.00000 0.01430 0.01469 2.68466 D108 -1.15066 -0.00009 0.00000 0.03810 0.03752 -1.11314 D109 -2.25674 0.00008 0.00000 0.01686 0.01709 -2.23965 D110 0.20581 -0.00005 0.00000 0.04066 0.03993 0.24574 D111 -0.07163 0.00009 0.00000 -0.00861 -0.00868 -0.08031 D112 2.98124 0.00015 0.00000 0.00629 0.00624 2.98748 D113 -3.12252 -0.00013 0.00000 -0.03694 -0.03699 3.12368 D114 -0.06964 -0.00007 0.00000 -0.02204 -0.02207 -0.09171 Item Value Threshold Converged? Maximum Force 0.001243 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.143996 0.001800 NO RMS Displacement 0.025139 0.001200 NO Predicted change in Energy=-2.270123D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.814080 0.975633 -0.310682 2 6 0 0.912782 -1.091737 0.304134 3 6 0 -0.735653 0.402124 -1.282571 4 6 0 -1.515030 1.185014 -0.379363 5 6 0 -2.043898 0.389641 0.596730 6 6 0 -1.810914 -1.052023 0.232701 7 6 0 -0.687623 -0.930352 -0.795079 8 1 0 -0.287071 0.762836 -2.197683 9 6 0 0.780850 -0.170089 1.375669 10 6 0 1.278610 1.087252 0.949489 11 1 0 0.320600 -0.372995 2.334846 12 1 0 1.180032 2.011445 1.510658 13 6 0 1.940556 -0.485407 -0.646088 14 1 0 1.801602 -0.740477 -1.701177 15 1 0 2.943227 -0.841682 -0.352575 16 1 0 -0.499279 -1.758069 -1.475821 17 1 0 0.911578 -2.165202 0.486415 18 1 0 2.262415 1.775741 -0.888882 19 1 0 -2.707453 -1.455826 -0.268335 20 1 0 -1.591905 -1.713457 1.076744 21 1 0 -1.619017 2.264473 -0.435286 22 1 0 -2.658056 0.716301 1.428507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.337596 0.000000 3 C 2.788300 2.732506 0.000000 4 C 3.336394 3.397798 1.426930 0.000000 5 C 4.006342 3.319947 2.289855 1.365679 0.000000 6 C 4.188942 2.724922 2.359402 2.338056 1.505056 7 C 3.182128 1.948233 1.419665 2.309155 2.349254 8 H 2.832117 3.337390 1.081096 2.234369 3.321816 9 C 2.285612 1.419516 3.113430 3.191787 2.983160 10 C 1.373760 2.301804 3.083626 3.095130 3.413233 11 H 3.323868 2.234068 3.847361 3.628204 3.032081 12 H 2.189110 3.340188 3.749918 3.393895 3.722800 13 C 1.504371 1.525410 2.890487 3.847405 4.264526 14 H 2.208770 2.221409 2.813971 4.056447 4.620110 15 H 2.139945 2.148604 3.993257 4.897373 5.223863 16 H 3.765940 2.367732 2.181663 3.300865 3.360651 17 H 3.363736 1.088832 3.526166 4.226340 3.908226 18 H 1.084202 3.386329 3.321179 3.857157 4.761581 19 H 5.134009 3.683257 2.892861 2.899696 2.143453 20 H 4.555973 2.693867 3.282563 3.244579 2.204026 21 H 3.669167 4.268594 2.228580 1.085897 2.181875 22 H 4.805416 4.157415 3.338305 2.189656 1.084319 6 7 8 9 10 6 C 0.000000 7 C 1.527389 0.000000 8 H 3.394492 2.234866 0.000000 9 C 2.966719 2.728838 3.844431 0.000000 10 C 3.825630 3.313656 3.530056 1.417851 0.000000 11 H 3.069763 3.335206 4.712027 1.083061 2.229197 12 H 4.468083 4.178364 4.178900 2.221860 1.085708 13 C 3.894464 2.669738 2.987956 2.351987 2.336085 14 H 4.109406 2.655807 2.620882 3.291543 3.261923 15 H 4.794647 3.658790 4.051386 2.848462 2.861312 16 H 2.266701 1.088117 2.630795 3.505910 4.139912 17 H 2.952202 2.392599 4.149042 2.188227 3.305693 18 H 5.083917 4.004306 3.039542 3.333090 2.195791 19 H 1.103574 2.152509 3.808293 4.064987 4.882524 20 H 1.094472 2.221419 4.307725 2.846279 4.012483 21 H 3.388537 3.347216 2.671150 3.868593 3.420481 22 H 2.296643 3.396823 4.332780 3.551696 3.983014 11 12 13 14 15 11 H 0.000000 12 H 2.665233 0.000000 13 C 3.394534 3.385886 0.000000 14 H 4.314846 4.274963 1.094341 0.000000 15 H 3.784187 3.836773 1.103825 1.769824 0.000000 16 H 4.136643 5.093955 2.874182 2.525932 3.735277 17 H 2.641582 4.308773 2.272239 2.758178 2.565775 18 H 4.333606 2.642897 2.296810 2.683939 2.757179 19 H 4.137413 5.504482 4.763234 4.785012 5.684580 20 H 2.652798 4.663347 4.117589 4.492152 4.834290 21 H 4.288588 3.418390 4.502981 4.725764 5.519883 22 H 3.298546 4.051551 5.186065 5.639652 6.080619 16 17 18 19 20 16 H 0.000000 17 H 2.450846 0.000000 18 H 4.523192 4.387168 0.000000 19 H 2.534838 3.764339 5.960511 0.000000 20 H 2.776943 2.611511 5.558235 1.766369 0.000000 21 H 4.303182 5.184155 3.938290 3.879845 4.255690 22 H 4.383827 4.683255 5.541096 2.756782 2.676590 21 22 21 H 0.000000 22 H 2.636316 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] Deg. of freedom 60 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 1.879773 0.771494 -0.465404 2 6 0 0.840265 -1.094468 0.484313 3 6 0 -0.716536 0.232357 -1.327453 4 6 0 -1.426335 1.208535 -0.566274 5 6 0 -1.998607 0.626258 0.528502 6 6 0 -1.874244 -0.868850 0.408587 7 6 0 -0.758112 -1.001023 -0.625674 8 1 0 -0.254756 0.403067 -2.289942 9 6 0 0.788259 -0.001128 1.388154 10 6 0 1.369555 1.128746 0.759041 11 1 0 0.326718 -0.008492 2.367923 12 1 0 1.344590 2.137730 1.159151 13 6 0 1.896880 -0.730179 -0.553827 14 1 0 1.726749 -1.145472 -1.551909 15 1 0 2.875012 -1.105058 -0.205754 16 1 0 -0.638199 -1.941440 -1.159749 17 1 0 0.764337 -2.120009 0.842163 18 1 0 2.377062 1.430116 -1.168549 19 1 0 -2.803664 -1.283590 -0.018082 20 1 0 -1.692675 -1.395708 1.350564 21 1 0 -1.453302 2.268536 -0.800461 22 1 0 -2.577255 1.129871 1.294851 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3914995 1.3032264 1.2436086 Standard basis: 6-31G(d) (6D, 7F) There are 174 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 174 basis functions, 328 primitive gaussians, 174 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 519.2872816825 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -388.171125105 A.U. after 14 cycles Convg = 0.2002D-08 -V/T = 2.0099 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 -0.000330314 0.000141236 0.000141756 2 6 -0.000977907 -0.000072262 -0.001199218 3 6 -0.000026857 0.000427523 0.001004312 4 6 0.000233185 0.000769401 -0.000421333 5 6 0.000307502 -0.000142802 0.000503875 6 6 -0.000145898 -0.000187306 -0.000168004 7 6 0.000646339 -0.001588170 0.000431251 8 1 -0.000074044 0.000061558 -0.000977164 9 6 -0.000429142 0.000926233 0.000090218 10 6 -0.000147592 -0.000075856 0.000739342 11 1 0.000259177 0.000023067 0.000115218 12 1 -0.000027246 0.000050791 -0.000004483 13 6 0.000570258 -0.000291555 -0.000119275 14 1 0.000071641 0.000137768 0.000068892 15 1 0.000020868 -0.000106454 -0.000255654 16 1 -0.000173964 -0.000274659 -0.000139411 17 1 0.000115823 0.000210897 0.000088338 18 1 0.000217610 -0.000017253 0.000102896 19 1 -0.000016211 -0.000037776 0.000028021 20 1 0.000005470 -0.000022401 0.000035590 21 1 -0.000002649 0.000047906 -0.000011051 22 1 -0.000096050 0.000020113 -0.000054118 ------------------------------------------------------------------- Cartesian Forces: Max 0.001588170 RMS 0.000419520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000829162 RMS 0.000150367 Search for a saddle point. Step number 5 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01230 0.00081 0.00268 0.00384 0.00538 Eigenvalues --- 0.00686 0.00882 0.00984 0.01054 0.01116 Eigenvalues --- 0.01205 0.01334 0.01432 0.01680 0.02018 Eigenvalues --- 0.02472 0.02780 0.02844 0.03003 0.03180 Eigenvalues --- 0.03631 0.03710 0.04095 0.04427 0.04784 Eigenvalues --- 0.05413 0.05763 0.06365 0.07047 0.07516 Eigenvalues --- 0.07881 0.10165 0.10421 0.11036 0.11112 Eigenvalues --- 0.11437 0.11871 0.14613 0.19330 0.21636 Eigenvalues --- 0.23654 0.25024 0.28377 0.29734 0.30252 Eigenvalues --- 0.31880 0.32185 0.34458 0.34796 0.34864 Eigenvalues --- 0.37009 0.37503 0.39372 0.39811 0.39953 Eigenvalues --- 0.40014 0.40492 0.40591 0.47236 0.56043 Eigenvectors required to have negative eigenvalues: R6 R24 R9 R21 R1 1 0.49752 0.30468 0.26869 0.22516 0.22160 D50 D49 D67 D61 D41 1 -0.16194 -0.14521 0.13515 0.13137 0.12692 RFO step: Lambda0=5.274190076D-05 Lambda=-1.87188578D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02147500 RMS(Int)= 0.00061862 Iteration 2 RMS(Cart)= 0.00048760 RMS(Int)= 0.00027876 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00027876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.26912 -0.00018 0.00000 0.16942 0.16928 5.43840 R2 5.35193 0.00023 0.00000 0.15141 0.15157 5.50349 R3 2.59603 0.00046 0.00000 -0.00675 -0.00650 2.58953 R4 2.84285 0.00046 0.00000 0.00063 0.00038 2.84323 R5 2.04884 0.00002 0.00000 0.00004 0.00004 2.04888 R6 3.68163 -0.00050 0.00000 0.00502 0.00541 3.68704 R7 2.68250 0.00083 0.00000 -0.00007 -0.00007 2.68243 R8 2.88261 0.00002 0.00000 0.00094 0.00076 2.88336 R9 4.47437 -0.00004 0.00000 0.02085 0.02096 4.49532 R10 2.05760 0.00010 0.00000 -0.00017 -0.00012 2.05747 R11 2.69651 -0.00004 0.00000 -0.00828 -0.00813 2.68838 R12 2.68278 0.00069 0.00000 -0.00125 -0.00117 2.68161 R13 2.04298 0.00065 0.00000 0.00118 0.00059 2.04356 R14 2.58076 0.00054 0.00000 0.00628 0.00591 2.58667 R15 2.05205 0.00006 0.00000 -0.00008 -0.00008 2.05197 R16 2.84414 0.00041 0.00000 -0.00038 -0.00079 2.84336 R17 2.04907 0.00002 0.00000 -0.00012 -0.00012 2.04894 R18 2.88635 -0.00002 0.00000 -0.00084 -0.00067 2.88568 R19 2.08545 0.00002 0.00000 0.00026 0.00026 2.08572 R20 2.06825 0.00003 0.00000 -0.00036 -0.00036 2.06789 R21 5.04507 0.00000 0.00000 0.04973 0.04958 5.09465 R22 5.01875 0.00020 0.00000 0.03341 0.03384 5.05258 R23 2.05624 0.00022 0.00000 -0.00006 -0.00046 2.05578 R24 4.52136 -0.00036 0.00000 -0.01985 -0.02004 4.50131 R25 2.67935 -0.00037 0.00000 0.00845 0.00884 2.68819 R26 2.04669 -0.00001 0.00000 -0.00059 -0.00059 2.04610 R27 2.05169 0.00004 0.00000 0.00017 0.00017 2.05186 R28 2.06800 -0.00005 0.00000 -0.00008 -0.00013 2.06787 R29 2.08593 -0.00002 0.00000 -0.00003 -0.00003 2.08590 A1 1.55081 0.00000 0.00000 -0.02390 -0.02355 1.52726 A2 1.36883 0.00004 0.00000 -0.02975 -0.02973 1.33911 A3 1.92201 0.00005 0.00000 0.02219 0.02197 1.94398 A4 1.90511 0.00011 0.00000 -0.03619 -0.03562 1.86948 A5 1.41097 -0.00003 0.00000 -0.02875 -0.02895 1.38202 A6 1.57771 -0.00004 0.00000 0.03034 0.03004 1.60775 A7 1.89252 0.00016 0.00000 0.00452 0.00387 1.89638 A8 2.20238 -0.00007 0.00000 0.00143 0.00153 2.20391 A9 2.16887 -0.00011 0.00000 -0.00011 0.00000 2.16887 A10 1.87106 -0.00002 0.00000 0.00251 0.00277 1.87382 A11 1.84915 -0.00003 0.00000 0.00280 0.00253 1.85168 A12 2.33888 0.00003 0.00000 -0.00135 -0.00123 2.33765 A13 2.11021 0.00006 0.00000 -0.00309 -0.00303 2.10718 A14 1.61620 0.00013 0.00000 0.01965 0.01964 1.63584 A15 2.09083 -0.00017 0.00000 -0.00429 -0.00412 2.08670 A16 1.41794 -0.00003 0.00000 -0.01191 -0.01212 1.40583 A17 1.73755 -0.00017 0.00000 -0.03479 -0.03481 1.70274 A18 1.61323 0.00001 0.00000 -0.01237 -0.01251 1.60073 A19 1.89239 0.00017 0.00000 0.00136 0.00118 1.89357 A20 2.18874 0.00001 0.00000 0.00049 -0.00022 2.18853 A21 2.20159 -0.00017 0.00000 -0.00029 -0.00074 2.20085 A22 1.92238 -0.00028 0.00000 -0.00211 -0.00183 1.92055 A23 2.17136 0.00014 0.00000 0.00173 0.00158 2.17294 A24 2.18790 0.00014 0.00000 0.00010 -0.00005 2.18785 A25 1.90186 0.00022 0.00000 -0.00325 -0.00359 1.89827 A26 2.20453 -0.00013 0.00000 -0.00059 -0.00056 2.20397 A27 2.16734 -0.00009 0.00000 0.00064 0.00067 2.16801 A28 1.77246 -0.00011 0.00000 -0.00393 -0.00368 1.76878 A29 1.91192 0.00008 0.00000 -0.00040 -0.00050 1.91142 A30 2.00792 0.00000 0.00000 0.00230 0.00222 2.01014 A31 1.89769 0.00006 0.00000 -0.00169 -0.00172 1.89597 A32 2.00414 0.00003 0.00000 0.00155 0.00145 2.00560 A33 1.86666 -0.00004 0.00000 0.00172 0.00177 1.86842 A34 1.87474 -0.00015 0.00000 -0.00170 -0.00183 1.87290 A35 1.79043 -0.00005 0.00000 -0.02067 -0.02059 1.76985 A36 0.96244 -0.00003 0.00000 -0.00666 -0.00679 0.95565 A37 1.85558 0.00001 0.00000 -0.00313 -0.00356 1.85202 A38 1.46665 -0.00007 0.00000 0.00938 0.00931 1.47596 A39 1.41765 -0.00002 0.00000 -0.00028 -0.00050 1.41715 A40 2.10018 0.00003 0.00000 0.00516 0.00522 2.10540 A41 2.33360 -0.00009 0.00000 0.00248 0.00235 2.33594 A42 2.34578 -0.00005 0.00000 -0.02842 -0.02847 2.31732 A43 2.75072 -0.00007 0.00000 -0.02872 -0.02901 2.72171 A44 2.08022 -0.00003 0.00000 0.00565 0.00591 2.08613 A45 1.66095 -0.00004 0.00000 -0.01809 -0.01787 1.64308 A46 1.56209 0.00011 0.00000 0.00985 0.00990 1.57199 A47 0.92496 0.00000 0.00000 -0.00577 -0.00581 0.91915 A48 1.24370 0.00010 0.00000 0.01911 0.01943 1.26313 A49 1.15181 -0.00002 0.00000 0.00070 0.00074 1.15255 A50 1.39671 0.00010 0.00000 0.00665 0.00663 1.40334 A51 1.89256 0.00014 0.00000 0.00012 -0.00011 1.89246 A52 2.19737 0.00002 0.00000 0.00235 0.00215 2.19952 A53 2.19140 -0.00015 0.00000 -0.00032 -0.00052 2.19087 A54 1.91826 -0.00013 0.00000 0.00162 0.00182 1.92008 A55 2.18791 0.00006 0.00000 0.00023 0.00010 2.18802 A56 2.17442 0.00007 0.00000 -0.00112 -0.00124 2.17318 A57 1.76248 -0.00016 0.00000 0.00534 0.00574 1.76822 A58 1.66247 -0.00003 0.00000 0.03275 0.03294 1.69541 A59 2.01601 0.00012 0.00000 -0.00308 -0.00370 2.01231 A60 1.90768 0.00005 0.00000 0.00330 0.00363 1.91131 A61 2.00687 -0.00002 0.00000 -0.00051 -0.00045 2.00642 A62 1.89451 0.00014 0.00000 -0.00012 0.00002 1.89453 A63 2.59686 -0.00007 0.00000 -0.03071 -0.03120 2.56566 A64 1.87180 -0.00010 0.00000 -0.00416 -0.00441 1.86739 D1 0.56103 0.00002 0.00000 -0.01651 -0.01630 0.54473 D2 -1.34391 -0.00014 0.00000 -0.01192 -0.01221 -1.35612 D3 2.46487 0.00018 0.00000 -0.00380 -0.00323 2.46164 D4 0.55992 0.00003 0.00000 0.00080 0.00086 0.56078 D5 -1.68056 0.00008 0.00000 -0.01317 -0.01289 -1.69345 D6 2.69768 -0.00008 0.00000 -0.00857 -0.00880 2.68888 D7 1.14083 -0.00001 0.00000 -0.01900 -0.01905 1.12177 D8 -1.92627 -0.00003 0.00000 -0.02955 -0.02960 -1.95587 D9 1.29888 0.00003 0.00000 -0.02037 -0.02037 1.27851 D10 -1.76821 0.00001 0.00000 -0.03091 -0.03092 -1.79913 D11 -0.21006 -0.00003 0.00000 0.02119 0.02125 -0.18880 D12 3.00604 -0.00005 0.00000 0.01064 0.01070 3.01674 D13 3.13598 0.00004 0.00000 -0.00919 -0.00921 3.12677 D14 0.06888 0.00002 0.00000 -0.01974 -0.01976 0.04913 D15 -1.09264 0.00009 0.00000 0.00892 0.00886 -1.08378 D16 -0.28730 -0.00009 0.00000 0.00163 0.00142 -0.28588 D17 1.08386 0.00001 0.00000 0.01036 0.01029 1.09415 D18 -3.08731 -0.00001 0.00000 0.00531 0.00474 -3.08257 D19 -1.48364 -0.00004 0.00000 0.01866 0.01823 -1.46540 D20 -0.67830 -0.00022 0.00000 0.01136 0.01079 -0.66751 D21 0.69286 -0.00012 0.00000 0.02009 0.01966 0.71252 D22 2.80488 -0.00014 0.00000 0.01504 0.01411 2.81899 D23 0.38829 0.00006 0.00000 -0.02846 -0.02846 0.35983 D24 1.19363 -0.00011 0.00000 -0.03575 -0.03591 1.15772 D25 2.56479 -0.00002 0.00000 -0.02702 -0.02703 2.53776 D26 -1.60638 -0.00003 0.00000 -0.03207 -0.03259 -1.63896 D27 -2.95290 0.00000 0.00000 0.00141 0.00145 -2.95144 D28 -2.14756 -0.00017 0.00000 -0.00589 -0.00599 -2.15355 D29 -0.77640 -0.00008 0.00000 0.00285 0.00288 -0.77351 D30 1.33562 -0.00009 0.00000 -0.00221 -0.00267 1.33295 D31 1.06470 -0.00008 0.00000 0.00081 0.00065 1.06536 D32 -0.88695 -0.00001 0.00000 0.01374 0.01386 -0.87309 D33 2.20944 0.00001 0.00000 -0.00244 -0.00287 2.20657 D34 -1.51759 -0.00015 0.00000 -0.04198 -0.04201 -1.55960 D35 1.56134 0.00000 0.00000 -0.00580 -0.00584 1.55550 D36 0.32927 0.00005 0.00000 -0.01572 -0.01571 0.31356 D37 -2.87499 0.00021 0.00000 0.02046 0.02047 -2.85452 D38 -1.59023 -0.00014 0.00000 -0.04821 -0.04812 -1.63835 D39 1.48870 0.00001 0.00000 -0.01202 -0.01194 1.47676 D40 2.78424 -0.00019 0.00000 -0.02286 -0.02283 2.76141 D41 -0.42002 -0.00004 0.00000 0.01333 0.01335 -0.40667 D42 -0.42732 0.00003 0.00000 0.02625 0.02610 -0.40122 D43 -2.61000 0.00001 0.00000 0.02658 0.02689 -2.58311 D44 1.57723 0.00006 0.00000 0.03236 0.03282 1.61005 D45 1.97107 0.00011 0.00000 0.03509 0.03530 2.00637 D46 -0.21161 0.00010 0.00000 0.03542 0.03609 -0.17552 D47 -2.30757 0.00015 0.00000 0.04119 0.04203 -2.26555 D48 -2.89150 0.00016 0.00000 0.03277 0.03264 -2.85886 D49 1.20901 0.00014 0.00000 0.03310 0.03343 1.24243 D50 -0.88696 0.00019 0.00000 0.03888 0.03936 -0.84760 D51 -1.75286 0.00006 0.00000 0.02216 0.02220 -1.73066 D52 1.33161 0.00002 0.00000 0.01691 0.01692 1.34853 D53 -0.08047 0.00004 0.00000 -0.00309 -0.00311 -0.08357 D54 3.00401 0.00001 0.00000 -0.00834 -0.00838 2.99562 D55 3.03032 0.00003 0.00000 0.05006 0.05012 3.08044 D56 -0.16839 -0.00001 0.00000 0.04480 0.04484 -0.12355 D57 0.14355 -0.00003 0.00000 0.00273 0.00271 0.14626 D58 2.05038 -0.00014 0.00000 -0.02268 -0.02274 2.02764 D59 -0.29924 -0.00007 0.00000 0.00476 0.00482 -0.29442 D60 -0.71374 -0.00006 0.00000 0.00974 0.00993 -0.70382 D61 -1.79868 -0.00015 0.00000 -0.01156 -0.01158 -1.81027 D62 0.05760 -0.00003 0.00000 0.00762 0.00768 0.06528 D63 -1.61765 0.00013 0.00000 0.04374 0.04376 -1.57389 D64 0.28918 0.00002 0.00000 0.01833 0.01831 0.30749 D65 -2.06044 0.00009 0.00000 0.04577 0.04586 -2.01458 D66 -2.47494 0.00011 0.00000 0.05075 0.05097 -2.42397 D67 2.72330 0.00001 0.00000 0.02945 0.02946 2.75277 D68 -1.70360 0.00014 0.00000 0.04863 0.04873 -1.65487 D69 1.55504 0.00015 0.00000 -0.00992 -0.00996 1.54508 D70 -2.82132 0.00003 0.00000 -0.03532 -0.03541 -2.85672 D71 1.11224 0.00011 0.00000 -0.00788 -0.00785 1.10440 D72 0.69774 0.00012 0.00000 -0.00291 -0.00274 0.69500 D73 -0.38719 0.00003 0.00000 -0.02420 -0.02425 -0.41145 D74 1.46909 0.00015 0.00000 -0.00503 -0.00499 1.46410 D75 -0.16942 -0.00004 0.00000 -0.01378 -0.01380 -0.18322 D76 3.11535 0.00002 0.00000 0.01024 0.01024 3.12559 D77 3.02996 -0.00001 0.00000 -0.00853 -0.00853 3.02143 D78 0.03154 0.00005 0.00000 0.01550 0.01551 0.04705 D79 0.32764 0.00006 0.00000 0.02325 0.02331 0.35095 D80 -1.67700 0.00003 0.00000 0.02722 0.02723 -1.64977 D81 2.50325 0.00002 0.00000 0.02371 0.02377 2.52702 D82 -2.95338 0.00000 0.00000 -0.00026 -0.00024 -2.95362 D83 1.32516 -0.00004 0.00000 0.00371 0.00368 1.32884 D84 -0.77778 -0.00005 0.00000 0.00020 0.00022 -0.77755 D85 1.59841 -0.00016 0.00000 -0.03604 -0.03614 1.56227 D86 -0.36745 0.00003 0.00000 -0.02455 -0.02462 -0.39207 D87 1.33885 -0.00009 0.00000 -0.02624 -0.02676 1.31209 D88 1.50093 -0.00009 0.00000 -0.06374 -0.06299 1.43794 D89 -2.81123 0.00001 0.00000 -0.03534 -0.03536 -2.84659 D90 2.05042 -0.00009 0.00000 -0.03303 -0.03300 2.01742 D91 -2.66962 -0.00010 0.00000 -0.03901 -0.03910 -2.70872 D92 1.64770 0.00008 0.00000 -0.02751 -0.02758 1.62012 D93 -2.92918 -0.00004 0.00000 -0.02920 -0.02972 -2.95890 D94 -2.76711 -0.00003 0.00000 -0.06671 -0.06594 -2.83305 D95 -0.79608 0.00006 0.00000 -0.03830 -0.03831 -0.83439 D96 -2.21761 -0.00003 0.00000 -0.03600 -0.03596 -2.25357 D97 -0.57972 -0.00009 0.00000 -0.03701 -0.03713 -0.61686 D98 -2.54559 0.00009 0.00000 -0.02552 -0.02561 -2.57120 D99 -0.83929 -0.00003 0.00000 -0.02720 -0.02775 -0.86704 D100 -0.67721 -0.00002 0.00000 -0.06471 -0.06398 -0.74119 D101 1.29381 0.00007 0.00000 -0.03631 -0.03635 1.25747 D102 -0.12772 -0.00002 0.00000 -0.03400 -0.03399 -0.16171 D103 0.58022 0.00001 0.00000 0.01313 0.01314 0.59336 D104 3.06560 -0.00006 0.00000 0.04508 0.04425 3.10985 D105 -1.28797 0.00008 0.00000 0.01367 0.01443 -1.27354 D106 1.19742 0.00001 0.00000 0.04562 0.04554 1.24296 D107 2.68466 0.00003 0.00000 0.01641 0.01663 2.70130 D108 -1.11314 -0.00004 0.00000 0.04836 0.04775 -1.06539 D109 -2.23965 0.00008 0.00000 0.01634 0.01643 -2.22322 D110 0.24574 0.00000 0.00000 0.04829 0.04754 0.29328 D111 -0.08031 0.00002 0.00000 -0.00338 -0.00342 -0.08373 D112 2.98748 0.00003 0.00000 0.00713 0.00709 2.99457 D113 3.12368 -0.00014 0.00000 -0.03953 -0.03949 3.08419 D114 -0.09171 -0.00013 0.00000 -0.02902 -0.02899 -0.12070 Item Value Threshold Converged? Maximum Force 0.000829 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.117099 0.001800 NO RMS Displacement 0.021449 0.001200 NO Predicted change in Energy=-8.143644D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.852734 0.985101 -0.288469 2 6 0 0.896297 -1.073551 0.294257 3 6 0 -0.770706 0.383802 -1.307386 4 6 0 -1.514679 1.170968 -0.385027 5 6 0 -2.011401 0.378287 0.614249 6 6 0 -1.808003 -1.063408 0.234665 7 6 0 -0.704330 -0.945060 -0.814016 8 1 0 -0.315810 0.748819 -2.218031 9 6 0 0.747342 -0.150320 1.362141 10 6 0 1.279082 1.103193 0.950383 11 1 0 0.284189 -0.353383 2.319534 12 1 0 1.183330 2.026836 1.513116 13 6 0 1.944606 -0.475168 -0.639061 14 1 0 1.807870 -0.711115 -1.698806 15 1 0 2.936266 -0.862570 -0.347643 16 1 0 -0.513476 -1.777568 -1.487791 17 1 0 0.893472 -2.146089 0.481532 18 1 0 2.324382 1.779882 -0.855398 19 1 0 -2.719527 -1.448003 -0.254615 20 1 0 -1.582376 -1.736584 1.067357 21 1 0 -1.615393 2.250786 -0.439179 22 1 0 -2.603433 0.708285 1.460540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.343585 0.000000 3 C 2.877879 2.732770 0.000000 4 C 3.373920 3.363346 1.422629 0.000000 5 C 4.014307 3.265721 2.287365 1.368806 0.000000 6 C 4.227417 2.704975 2.355488 2.337198 1.504640 7 C 3.246583 1.951098 1.419047 2.306138 2.345127 8 H 2.912322 3.331940 1.081407 2.230560 3.321766 9 C 2.288140 1.419478 3.117071 3.148831 2.906791 10 C 1.370320 2.305481 3.133158 3.097260 3.386112 11 H 3.324688 2.234964 3.848479 3.588066 2.951791 12 H 2.186097 3.343711 3.804346 3.408036 3.705668 13 C 1.504573 1.525810 2.925304 3.839394 4.236646 14 H 2.206402 2.221401 2.828622 4.038265 4.596069 15 H 2.142763 2.148959 4.026933 4.893627 5.190797 16 H 3.830100 2.378822 2.184086 3.303386 3.363044 17 H 3.364140 1.088769 3.517110 4.189628 3.850763 18 H 1.084222 3.391638 3.425332 3.915407 4.787833 19 H 5.179451 3.676364 2.874325 2.885772 2.142826 20 H 4.587571 2.679760 3.285460 3.250824 2.205005 21 H 3.694939 4.230570 2.225513 1.085855 2.184670 22 H 4.795110 4.096739 3.335505 2.192163 1.084255 6 7 8 9 10 6 C 0.000000 7 C 1.527034 0.000000 8 H 3.395073 2.234151 0.000000 9 C 2.938489 2.733975 3.841402 0.000000 10 C 3.838816 3.352964 3.564843 1.422529 0.000000 11 H 3.037775 3.338620 4.707901 1.082750 2.232935 12 H 4.486882 4.220304 4.219265 2.225508 1.085795 13 C 3.897628 2.695973 3.016748 2.354523 2.336767 14 H 4.115454 2.673712 2.628882 3.287644 3.254156 15 H 4.784089 3.671274 4.083004 2.867412 2.880166 16 H 2.269952 1.087873 2.637224 3.515638 4.178127 17 H 2.920806 2.381992 4.138900 2.186302 3.305503 18 H 5.133141 4.074324 3.144912 3.336197 2.193491 19 H 1.103714 2.151023 3.802484 4.039438 4.893823 20 H 1.094280 2.221944 4.309894 2.833852 4.033108 21 H 3.387483 3.344244 2.666296 3.820023 3.409668 22 H 2.296601 3.393191 4.332060 3.460431 3.935752 11 12 13 14 15 11 H 0.000000 12 H 2.669121 0.000000 13 C 3.394864 3.386950 0.000000 14 H 4.312381 4.266481 1.094270 0.000000 15 H 3.795605 3.857963 1.103809 1.766878 0.000000 16 H 4.142499 5.134012 2.908395 2.563299 3.746717 17 H 2.638801 4.308304 2.269932 2.765709 2.551071 18 H 4.335135 2.640614 2.297015 2.680147 2.759487 19 H 4.104478 5.516490 4.779994 4.808952 5.686773 20 H 2.639177 4.691605 4.116143 4.494108 4.815003 21 H 4.242711 3.419715 4.488248 4.698749 5.515339 22 H 3.194272 4.010101 5.147188 5.608544 6.035345 16 17 18 19 20 16 H 0.000000 17 H 2.448172 0.000000 18 H 4.594432 4.387269 0.000000 19 H 2.548724 3.752731 6.018405 0.000000 20 H 2.770019 2.576957 5.596898 1.767484 0.000000 21 H 4.305977 5.145349 3.989588 3.864481 4.262611 22 H 4.386347 4.618902 5.549346 2.757683 2.678533 21 22 21 H 0.000000 22 H 2.639026 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] Deg. of freedom 60 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 1.935464 0.710771 -0.495972 2 6 0 0.805652 -1.057730 0.547251 3 6 0 -0.748528 0.133305 -1.359052 4 6 0 -1.402227 1.179191 -0.650058 5 6 0 -1.952148 0.690881 0.504398 6 6 0 -1.887133 -0.812036 0.473496 7 6 0 -0.795030 -1.044071 -0.568282 8 1 0 -0.277667 0.232175 -2.327533 9 6 0 0.759240 0.098860 1.368873 10 6 0 1.395810 1.167095 0.678046 11 1 0 0.295673 0.168433 2.344892 12 1 0 1.393930 2.201318 1.008698 13 6 0 1.888229 -0.793060 -0.494897 14 1 0 1.712828 -1.256068 -1.470747 15 1 0 2.845291 -1.191674 -0.116038 16 1 0 -0.692031 -2.024766 -1.027736 17 1 0 0.708423 -2.052003 0.980132 18 1 0 2.467867 1.304298 -1.230689 19 1 0 -2.837945 -1.214285 0.083195 20 1 0 -1.709727 -1.290248 1.441633 21 1 0 -1.405196 2.221132 -0.955724 22 1 0 -2.497419 1.262444 1.247098 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3902370 1.3004868 1.2416877 Standard basis: 6-31G(d) (6D, 7F) There are 174 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 174 basis functions, 328 primitive gaussians, 174 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 519.0275738568 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -388.171225190 A.U. after 13 cycles Convg = 0.9101D-08 -V/T = 2.0099 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 -0.000440386 -0.000020610 0.000322942 2 6 -0.000542751 -0.000247792 -0.000367622 3 6 0.000404996 0.000194011 0.000793355 4 6 -0.000155070 0.000653351 -0.000182626 5 6 0.000124551 -0.000014318 0.000256024 6 6 0.000063524 -0.000325787 -0.000224120 7 6 0.000120858 -0.000222905 0.000759955 8 1 -0.000064701 0.000032485 -0.001069481 9 6 -0.000301448 0.000582409 -0.000476129 10 6 0.000005852 -0.000205226 0.000514913 11 1 0.000230397 -0.000036238 0.000097746 12 1 -0.000061464 0.000042424 -0.000012651 13 6 0.000481139 -0.000410400 -0.000287745 14 1 -0.000090419 0.000073467 -0.000075578 15 1 0.000048015 0.000124238 -0.000037992 16 1 -0.000073613 -0.000344317 -0.000208330 17 1 0.000163765 0.000222173 0.000073512 18 1 0.000178047 -0.000027430 0.000080313 19 1 -0.000003273 -0.000014242 0.000066716 20 1 -0.000003740 -0.000061839 0.000022426 21 1 0.000025448 0.000016136 -0.000003223 22 1 -0.000109728 -0.000009591 -0.000042405 ------------------------------------------------------------------- Cartesian Forces: Max 0.001069481 RMS 0.000301619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000681761 RMS 0.000107701 Search for a saddle point. Step number 6 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01199 0.00077 0.00271 0.00382 0.00536 Eigenvalues --- 0.00682 0.00881 0.00982 0.01053 0.01114 Eigenvalues --- 0.01205 0.01334 0.01432 0.01677 0.02015 Eigenvalues --- 0.02467 0.02776 0.02843 0.02988 0.03167 Eigenvalues --- 0.03627 0.03704 0.04086 0.04411 0.04766 Eigenvalues --- 0.05398 0.05742 0.06360 0.06949 0.07377 Eigenvalues --- 0.07870 0.10118 0.10383 0.10994 0.11102 Eigenvalues --- 0.11364 0.11839 0.14575 0.19261 0.21599 Eigenvalues --- 0.23601 0.25005 0.28340 0.29698 0.30176 Eigenvalues --- 0.31857 0.32156 0.34423 0.34792 0.34853 Eigenvalues --- 0.37007 0.37472 0.39334 0.39810 0.39951 Eigenvalues --- 0.40013 0.40489 0.40561 0.47200 0.56010 Eigenvectors required to have negative eigenvalues: R6 R24 R9 R21 R1 1 0.50134 0.31243 0.26846 0.21896 0.18367 D50 D49 D61 D67 D40 1 -0.17295 -0.15228 0.13440 0.12995 0.12934 RFO step: Lambda0=1.853897658D-05 Lambda=-4.09513521D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00666433 RMS(Int)= 0.00007066 Iteration 2 RMS(Cart)= 0.00005376 RMS(Int)= 0.00003162 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.43840 -0.00020 0.00000 0.03495 0.03493 5.47334 R2 5.50349 0.00023 0.00000 0.05056 0.05058 5.55407 R3 2.58953 0.00018 0.00000 -0.00217 -0.00216 2.58737 R4 2.84323 0.00020 0.00000 0.00169 0.00166 2.84489 R5 2.04888 0.00001 0.00000 0.00016 0.00016 2.04904 R6 3.68704 -0.00029 0.00000 0.02371 0.02370 3.71074 R7 2.68243 0.00015 0.00000 -0.00293 -0.00291 2.67952 R8 2.88336 0.00001 0.00000 -0.00038 -0.00041 2.88295 R9 4.49532 0.00001 0.00000 0.01573 0.01573 4.51105 R10 2.05747 -0.00008 0.00000 -0.00075 -0.00073 2.05674 R11 2.68838 0.00024 0.00000 0.00107 0.00107 2.68945 R12 2.68161 0.00042 0.00000 -0.00200 -0.00196 2.67965 R13 2.04356 0.00068 0.00000 0.00216 0.00216 2.04572 R14 2.58667 0.00034 0.00000 0.00111 0.00107 2.58774 R15 2.05197 0.00002 0.00000 -0.00004 -0.00004 2.05193 R16 2.84336 0.00033 0.00000 0.00113 0.00110 2.84446 R17 2.04894 0.00002 0.00000 0.00008 0.00008 2.04903 R18 2.88568 -0.00011 0.00000 -0.00191 -0.00188 2.88379 R19 2.08572 -0.00002 0.00000 0.00005 0.00005 2.08576 R20 2.06789 0.00005 0.00000 0.00003 0.00003 2.06791 R21 5.09465 -0.00002 0.00000 0.02389 0.02388 5.11853 R22 5.05258 0.00015 0.00000 0.01614 0.01616 5.06874 R23 2.05578 0.00035 0.00000 0.00085 0.00085 2.05664 R24 4.50131 -0.00016 0.00000 0.01824 0.01822 4.51954 R25 2.68819 -0.00034 0.00000 0.00198 0.00203 2.69022 R26 2.04610 -0.00001 0.00000 0.00002 0.00002 2.04612 R27 2.05186 0.00003 0.00000 0.00004 0.00004 2.05190 R28 2.06787 0.00005 0.00000 0.00048 0.00047 2.06834 R29 2.08590 -0.00001 0.00000 -0.00005 -0.00005 2.08585 A1 1.52726 -0.00001 0.00000 -0.00207 -0.00206 1.52520 A2 1.33911 0.00007 0.00000 -0.00653 -0.00654 1.33257 A3 1.94398 0.00000 0.00000 0.00512 0.00513 1.94910 A4 1.86948 0.00013 0.00000 -0.00314 -0.00315 1.86634 A5 1.38202 -0.00001 0.00000 -0.01077 -0.01076 1.37126 A6 1.60775 -0.00008 0.00000 0.00877 0.00876 1.61651 A7 1.89638 0.00008 0.00000 0.00201 0.00198 1.89837 A8 2.20391 0.00001 0.00000 -0.00028 -0.00025 2.20366 A9 2.16887 -0.00010 0.00000 -0.00121 -0.00121 2.16766 A10 1.87382 -0.00009 0.00000 -0.00625 -0.00624 1.86758 A11 1.85168 -0.00005 0.00000 0.00250 0.00248 1.85416 A12 2.33765 0.00000 0.00000 -0.00830 -0.00833 2.32933 A13 2.10718 0.00003 0.00000 0.00065 0.00065 2.10783 A14 1.63584 0.00008 0.00000 0.00633 0.00635 1.64219 A15 2.08670 -0.00007 0.00000 0.00088 0.00089 2.08759 A16 1.40583 0.00002 0.00000 -0.00320 -0.00322 1.40261 A17 1.70274 -0.00006 0.00000 -0.01009 -0.01008 1.69267 A18 1.60073 -0.00004 0.00000 0.00068 0.00067 1.60140 A19 1.89357 0.00009 0.00000 0.00067 0.00068 1.89425 A20 2.18853 0.00010 0.00000 0.00153 0.00153 2.19005 A21 2.20085 -0.00019 0.00000 -0.00217 -0.00218 2.19867 A22 1.92055 -0.00023 0.00000 -0.00115 -0.00113 1.91942 A23 2.17294 0.00010 0.00000 0.00029 0.00028 2.17323 A24 2.18785 0.00013 0.00000 0.00076 0.00075 2.18860 A25 1.89827 0.00013 0.00000 -0.00035 -0.00037 1.89790 A26 2.20397 -0.00005 0.00000 -0.00010 -0.00010 2.20387 A27 2.16801 -0.00008 0.00000 -0.00058 -0.00058 2.16744 A28 1.76878 -0.00001 0.00000 -0.00007 -0.00002 1.76876 A29 1.91142 -0.00002 0.00000 -0.00110 -0.00112 1.91030 A30 2.01014 0.00002 0.00000 0.00081 0.00079 2.01093 A31 1.89597 0.00004 0.00000 -0.00063 -0.00063 1.89534 A32 2.00560 -0.00001 0.00000 0.00100 0.00098 2.00658 A33 1.86842 -0.00003 0.00000 -0.00017 -0.00016 1.86827 A34 1.87290 -0.00004 0.00000 -0.00219 -0.00222 1.87069 A35 1.76985 0.00001 0.00000 -0.00338 -0.00336 1.76649 A36 0.95565 0.00000 0.00000 -0.00398 -0.00396 0.95168 A37 1.85202 0.00002 0.00000 0.00109 0.00102 1.85305 A38 1.47596 -0.00003 0.00000 -0.00291 -0.00294 1.47301 A39 1.41715 -0.00002 0.00000 -0.00729 -0.00735 1.40980 A40 2.10540 0.00002 0.00000 0.00343 0.00342 2.10882 A41 2.33594 -0.00005 0.00000 -0.00480 -0.00483 2.33112 A42 2.31732 0.00000 0.00000 -0.00863 -0.00863 2.30869 A43 2.72171 0.00001 0.00000 -0.00872 -0.00880 2.71290 A44 2.08613 -0.00005 0.00000 0.00194 0.00197 2.08810 A45 1.64308 0.00001 0.00000 0.00101 0.00106 1.64414 A46 1.57199 0.00005 0.00000 0.00294 0.00295 1.57495 A47 0.91915 -0.00002 0.00000 -0.00449 -0.00446 0.91469 A48 1.26313 0.00005 0.00000 0.00816 0.00822 1.27135 A49 1.15255 -0.00001 0.00000 -0.00315 -0.00312 1.14943 A50 1.40334 0.00003 0.00000 -0.00458 -0.00458 1.39876 A51 1.89246 0.00020 0.00000 0.00114 0.00111 1.89356 A52 2.19952 -0.00007 0.00000 -0.00007 -0.00012 2.19941 A53 2.19087 -0.00013 0.00000 -0.00067 -0.00071 2.19016 A54 1.92008 -0.00013 0.00000 -0.00054 -0.00054 1.91954 A55 2.18802 0.00007 0.00000 0.00045 0.00045 2.18847 A56 2.17318 0.00006 0.00000 0.00014 0.00015 2.17333 A57 1.76822 -0.00011 0.00000 0.00030 0.00030 1.76852 A58 1.69541 -0.00007 0.00000 0.00425 0.00426 1.69967 A59 2.01231 0.00006 0.00000 -0.00101 -0.00108 2.01123 A60 1.91131 -0.00002 0.00000 -0.00316 -0.00317 1.90814 A61 2.00642 -0.00001 0.00000 0.00089 0.00092 2.00734 A62 1.89453 0.00011 0.00000 0.00043 0.00043 1.89496 A63 2.56566 0.00005 0.00000 -0.00012 -0.00013 2.56553 A64 1.86739 -0.00003 0.00000 0.00225 0.00229 1.86969 D1 0.54473 0.00008 0.00000 0.00535 0.00541 0.55015 D2 -1.35612 0.00000 0.00000 0.00535 0.00539 -1.35073 D3 2.46164 0.00016 0.00000 0.00885 0.00890 2.47054 D4 0.56078 0.00007 0.00000 0.00884 0.00888 0.56966 D5 -1.69345 0.00007 0.00000 0.00532 0.00535 -1.68810 D6 2.68888 -0.00001 0.00000 0.00532 0.00532 2.69421 D7 1.12177 0.00002 0.00000 -0.00298 -0.00299 1.11879 D8 -1.95587 0.00003 0.00000 -0.00392 -0.00393 -1.95979 D9 1.27851 0.00001 0.00000 -0.00716 -0.00716 1.27136 D10 -1.79913 0.00002 0.00000 -0.00810 -0.00809 -1.80722 D11 -0.18880 -0.00005 0.00000 0.00499 0.00500 -0.18381 D12 3.01674 -0.00004 0.00000 0.00405 0.00406 3.02080 D13 3.12677 0.00002 0.00000 0.00184 0.00185 3.12862 D14 0.04913 0.00003 0.00000 0.00090 0.00091 0.05004 D15 -1.08378 0.00003 0.00000 -0.00471 -0.00470 -1.08848 D16 -0.28588 -0.00008 0.00000 -0.00269 -0.00269 -0.28858 D17 1.09415 -0.00003 0.00000 -0.00398 -0.00396 1.09019 D18 -3.08257 -0.00004 0.00000 -0.00414 -0.00412 -3.08669 D19 -1.46540 -0.00011 0.00000 -0.00318 -0.00317 -1.46857 D20 -0.66751 -0.00021 0.00000 -0.00116 -0.00116 -0.66867 D21 0.71252 -0.00016 0.00000 -0.00244 -0.00243 0.71010 D22 2.81899 -0.00017 0.00000 -0.00260 -0.00258 2.81641 D23 0.35983 0.00003 0.00000 -0.00996 -0.00996 0.34987 D24 1.15772 -0.00008 0.00000 -0.00794 -0.00795 1.14977 D25 2.53776 -0.00003 0.00000 -0.00922 -0.00922 2.52854 D26 -1.63896 -0.00004 0.00000 -0.00938 -0.00938 -1.64834 D27 -2.95144 -0.00003 0.00000 -0.00678 -0.00678 -2.95822 D28 -2.15355 -0.00014 0.00000 -0.00476 -0.00477 -2.15832 D29 -0.77351 -0.00008 0.00000 -0.00604 -0.00604 -0.77955 D30 1.33295 -0.00009 0.00000 -0.00620 -0.00620 1.32675 D31 1.06536 -0.00003 0.00000 0.00973 0.00975 1.07511 D32 -0.87309 -0.00005 0.00000 0.01066 0.01074 -0.86235 D33 2.20657 -0.00003 0.00000 -0.00107 -0.00114 2.20542 D34 -1.55960 -0.00007 0.00000 -0.00954 -0.00954 -1.56914 D35 1.55550 0.00006 0.00000 0.00653 0.00653 1.56203 D36 0.31356 -0.00001 0.00000 -0.00856 -0.00858 0.30498 D37 -2.85452 0.00013 0.00000 0.00751 0.00749 -2.84703 D38 -1.63835 -0.00008 0.00000 -0.01550 -0.01545 -1.65379 D39 1.47676 0.00005 0.00000 0.00057 0.00062 1.47738 D40 2.76141 -0.00014 0.00000 -0.00315 -0.00315 2.75826 D41 -0.40667 -0.00001 0.00000 0.01292 0.01291 -0.39376 D42 -0.40122 0.00005 0.00000 0.01121 0.01121 -0.39001 D43 -2.58311 0.00006 0.00000 0.01175 0.01181 -2.57129 D44 1.61005 0.00002 0.00000 0.00797 0.00796 1.61801 D45 2.00637 0.00007 0.00000 0.00613 0.00612 2.01249 D46 -0.17552 0.00008 0.00000 0.00667 0.00673 -0.16879 D47 -2.26555 0.00004 0.00000 0.00289 0.00287 -2.26267 D48 -2.85886 0.00014 0.00000 0.00600 0.00599 -2.85288 D49 1.24243 0.00015 0.00000 0.00653 0.00659 1.24902 D50 -0.84760 0.00011 0.00000 0.00276 0.00274 -0.84486 D51 -1.73066 0.00007 0.00000 0.00575 0.00575 -1.72491 D52 1.34853 0.00006 0.00000 0.00424 0.00424 1.35277 D53 -0.08357 0.00003 0.00000 0.00310 0.00310 -0.08047 D54 2.99562 0.00002 0.00000 0.00158 0.00158 2.99720 D55 3.08044 -0.00006 0.00000 0.00190 0.00191 3.08235 D56 -0.12355 -0.00007 0.00000 0.00038 0.00039 -0.12316 D57 0.14626 -0.00007 0.00000 -0.00823 -0.00821 0.13805 D58 2.02764 -0.00007 0.00000 -0.01245 -0.01245 2.01520 D59 -0.29442 -0.00006 0.00000 -0.00265 -0.00263 -0.29705 D60 -0.70382 -0.00007 0.00000 -0.00067 -0.00064 -0.70445 D61 -1.81027 -0.00010 0.00000 -0.00390 -0.00388 -1.81414 D62 0.06528 -0.00007 0.00000 -0.01187 -0.01186 0.05342 D63 -1.57389 0.00000 0.00000 0.00216 0.00216 -1.57174 D64 0.30749 0.00000 0.00000 -0.00207 -0.00208 0.30541 D65 -2.01458 0.00001 0.00000 0.00774 0.00774 -2.00684 D66 -2.42397 0.00000 0.00000 0.00971 0.00973 -2.41423 D67 2.75277 -0.00003 0.00000 0.00648 0.00649 2.75926 D68 -1.65487 0.00000 0.00000 -0.00149 -0.00149 -1.65636 D69 1.54508 0.00009 0.00000 0.00342 0.00342 1.54850 D70 -2.85672 0.00010 0.00000 -0.00080 -0.00082 -2.85754 D71 1.10440 0.00010 0.00000 0.00900 0.00900 1.11340 D72 0.69500 0.00009 0.00000 0.01098 0.01099 0.70600 D73 -0.41145 0.00006 0.00000 0.00775 0.00775 -0.40369 D74 1.46410 0.00009 0.00000 -0.00022 -0.00023 1.46387 D75 -0.18322 -0.00001 0.00000 -0.00242 -0.00242 -0.18563 D76 3.12559 0.00004 0.00000 0.00421 0.00422 3.12981 D77 3.02143 0.00001 0.00000 -0.00086 -0.00086 3.02056 D78 0.04705 0.00005 0.00000 0.00576 0.00577 0.05282 D79 0.35095 0.00003 0.00000 0.00098 0.00099 0.35194 D80 -1.64977 -0.00001 0.00000 0.00214 0.00214 -1.64763 D81 2.52702 0.00003 0.00000 0.00263 0.00264 2.52966 D82 -2.95362 -0.00001 0.00000 -0.00543 -0.00542 -2.95905 D83 1.32884 -0.00005 0.00000 -0.00427 -0.00427 1.32457 D84 -0.77755 -0.00002 0.00000 -0.00378 -0.00377 -0.78132 D85 1.56227 -0.00001 0.00000 -0.00272 -0.00276 1.55952 D86 -0.39207 0.00002 0.00000 0.00064 0.00064 -0.39143 D87 1.31209 0.00000 0.00000 -0.00603 -0.00610 1.30600 D88 1.43794 0.00002 0.00000 -0.02356 -0.02343 1.41451 D89 -2.84659 0.00002 0.00000 -0.00851 -0.00851 -2.85510 D90 2.01742 -0.00002 0.00000 -0.00378 -0.00381 2.01361 D91 -2.70872 -0.00001 0.00000 -0.00422 -0.00426 -2.71298 D92 1.62012 0.00002 0.00000 -0.00086 -0.00086 1.61927 D93 -2.95890 0.00000 0.00000 -0.00754 -0.00760 -2.96650 D94 -2.83305 0.00002 0.00000 -0.02507 -0.02494 -2.85799 D95 -0.83439 0.00002 0.00000 -0.01001 -0.01001 -0.84440 D96 -2.25357 -0.00002 0.00000 -0.00529 -0.00531 -2.25888 D97 -0.61686 -0.00002 0.00000 -0.00424 -0.00428 -0.62113 D98 -2.57120 0.00001 0.00000 -0.00088 -0.00088 -2.57208 D99 -0.86704 -0.00001 0.00000 -0.00755 -0.00762 -0.87465 D100 -0.74119 0.00001 0.00000 -0.02508 -0.02495 -0.76614 D101 1.25747 0.00001 0.00000 -0.01003 -0.01003 1.24744 D102 -0.16171 -0.00003 0.00000 -0.00530 -0.00533 -0.16704 D103 0.59336 0.00006 0.00000 0.01016 0.01021 0.60356 D104 3.10985 -0.00008 0.00000 0.01239 0.01241 3.12227 D105 -1.27354 0.00006 0.00000 0.01297 0.01307 -1.26047 D106 1.24296 -0.00008 0.00000 0.01520 0.01528 1.25824 D107 2.70130 0.00008 0.00000 0.01345 0.01348 2.71478 D108 -1.06539 -0.00006 0.00000 0.01568 0.01569 -1.04970 D109 -2.22322 0.00008 0.00000 0.00460 0.00458 -2.21864 D110 0.29328 -0.00006 0.00000 0.00683 0.00679 0.30006 D111 -0.08373 0.00004 0.00000 0.00251 0.00252 -0.08121 D112 2.99457 0.00003 0.00000 0.00346 0.00346 2.99803 D113 3.08419 -0.00009 0.00000 -0.01347 -0.01345 3.07073 D114 -0.12070 -0.00010 0.00000 -0.01252 -0.01251 -0.13321 Item Value Threshold Converged? Maximum Force 0.000682 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.029781 0.001800 NO RMS Displacement 0.006689 0.001200 NO Predicted change in Energy=-1.146031D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.857400 0.988300 -0.278956 2 6 0 0.901599 -1.074620 0.292838 3 6 0 -0.777323 0.377107 -1.315109 4 6 0 -1.514617 1.170901 -0.392190 5 6 0 -2.005791 0.383050 0.614396 6 6 0 -1.808902 -1.061026 0.238134 7 6 0 -0.712892 -0.949287 -0.817832 8 1 0 -0.325153 0.735502 -2.231083 9 6 0 0.743243 -0.154475 1.359990 10 6 0 1.276834 1.101939 0.955822 11 1 0 0.285147 -0.363800 2.318476 12 1 0 1.177714 2.023322 1.521708 13 6 0 1.947110 -0.470560 -0.639607 14 1 0 1.807334 -0.698292 -1.701010 15 1 0 2.940063 -0.857560 -0.352174 16 1 0 -0.521989 -1.786785 -1.486118 17 1 0 0.901529 -2.147171 0.477791 18 1 0 2.333323 1.785074 -0.839639 19 1 0 -2.724966 -1.443304 -0.244494 20 1 0 -1.580936 -1.732979 1.071194 21 1 0 -1.613122 2.250669 -0.450777 22 1 0 -2.595169 0.717137 1.460992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.344385 0.000000 3 C 2.896366 2.740763 0.000000 4 C 3.378855 3.368936 1.423198 0.000000 5 C 4.011065 3.268198 2.287390 1.369370 0.000000 6 C 4.231889 2.711087 2.354770 2.337822 1.505222 7 C 3.263592 1.963639 1.418011 2.306325 2.344779 8 H 2.939089 3.339407 1.082550 2.232919 3.323479 9 C 2.287668 1.417941 3.122635 3.150347 2.898625 10 C 1.369178 2.306026 3.146755 3.100659 3.377720 11 H 3.323674 2.233492 3.857554 3.597522 2.951283 12 H 2.185322 3.344189 3.818341 3.411491 3.694375 13 C 1.505453 1.525593 2.932129 3.839162 4.233981 14 H 2.206657 2.222028 2.825925 4.030168 4.590242 15 H 2.141195 2.149067 4.033683 4.894939 5.189878 16 H 3.849653 2.387147 2.185604 3.306039 3.364819 17 H 3.364154 1.088382 3.522075 4.195740 3.856578 18 H 1.084305 3.392666 3.447400 3.922252 4.786209 19 H 5.187674 3.684648 2.872877 2.884585 2.142539 20 H 4.588073 2.683702 3.285223 3.252447 2.206070 21 H 3.696974 4.234894 2.226177 1.085833 2.185585 22 H 4.788143 4.099068 3.335704 2.192664 1.084300 6 7 8 9 10 6 C 0.000000 7 C 1.526037 0.000000 8 H 3.395005 2.232965 0.000000 9 C 2.931525 2.737693 3.850887 0.000000 10 C 3.836047 3.363389 3.585666 1.423603 0.000000 11 H 3.032983 3.342948 4.720108 1.082758 2.233530 12 H 4.481143 4.228977 4.242703 2.226593 1.085817 13 C 3.902141 2.708608 3.024990 2.355333 2.338251 14 H 4.119347 2.682264 2.623784 3.285992 3.252847 15 H 4.789836 3.683657 4.090205 2.872604 2.883890 16 H 2.270665 1.088326 2.637356 3.516473 4.188503 17 H 2.929776 2.391635 4.141564 2.184987 3.305462 18 H 5.140030 4.093487 3.178870 3.335951 2.192379 19 H 1.103739 2.149700 3.801689 4.032855 4.892179 20 H 1.094293 2.221732 4.309921 2.824338 4.027023 21 H 3.388252 3.344378 2.669098 3.823094 3.413202 22 H 2.296837 3.393077 4.334135 3.451797 3.923732 11 12 13 14 15 11 H 0.000000 12 H 2.670181 0.000000 13 C 3.394668 3.388613 0.000000 14 H 4.311056 4.264916 1.094521 0.000000 15 H 3.797993 3.862225 1.103785 1.768558 0.000000 16 H 4.141412 5.143241 2.923266 2.580067 3.759666 17 H 2.635994 4.308022 2.269987 2.768917 2.550991 18 H 4.334325 2.639725 2.297185 2.680621 2.754863 19 H 4.098161 5.510706 4.788595 4.818529 5.696248 20 H 2.629188 4.682191 4.119181 4.498451 4.819934 21 H 4.255307 3.425076 4.485086 4.686040 5.513828 22 H 3.193732 3.993051 5.143485 5.602118 6.033741 16 17 18 19 20 16 H 0.000000 17 H 2.452187 0.000000 18 H 4.618325 4.387278 0.000000 19 H 2.552003 3.764119 6.030167 0.000000 20 H 2.768412 2.585791 5.599054 1.767413 0.000000 21 H 4.308542 5.150408 3.992796 3.863183 4.264608 22 H 4.387842 4.625780 5.542872 2.755546 2.680238 21 22 21 H 0.000000 22 H 2.640265 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] Deg. of freedom 60 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 1.940430 0.709549 -0.498101 2 6 0 0.811285 -1.056179 0.552317 3 6 0 -0.759173 0.116281 -1.363612 4 6 0 -1.402285 1.174379 -0.661951 5 6 0 -1.943506 0.701626 0.503708 6 6 0 -1.887138 -0.802458 0.488025 7 6 0 -0.806617 -1.051382 -0.560450 8 1 0 -0.294308 0.199626 -2.337710 9 6 0 0.758987 0.104508 1.365107 10 6 0 1.397260 1.170997 0.670950 11 1 0 0.302712 0.175963 2.344428 12 1 0 1.394131 2.206638 0.997196 13 6 0 1.889047 -0.795025 -0.495377 14 1 0 1.708028 -1.257508 -1.470732 15 1 0 2.847892 -1.192640 -0.120065 16 1 0 -0.706455 -2.039234 -1.006060 17 1 0 0.716682 -2.047781 0.990895 18 1 0 2.476110 1.299715 -1.233266 19 1 0 -2.843725 -1.202205 0.109366 20 1 0 -1.705204 -1.272356 1.459402 21 1 0 -1.402662 2.212607 -0.979939 22 1 0 -2.482951 1.283397 1.242794 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3854031 1.2977896 1.2400482 Standard basis: 6-31G(d) (6D, 7F) There are 174 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 174 basis functions, 328 primitive gaussians, 174 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 518.6747689564 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -388.171235819 A.U. after 12 cycles Convg = 0.5131D-08 -V/T = 2.0099 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 -0.000164964 -0.000017214 -0.000120137 2 6 -0.000196190 0.000132907 0.000332250 3 6 0.000425407 -0.000232724 0.000380715 4 6 0.000016521 0.000018137 0.000116232 5 6 -0.000041337 -0.000015001 -0.000131709 6 6 0.000071284 -0.000091379 -0.000018175 7 6 -0.000164178 -0.000025942 -0.000175414 8 1 -0.000229762 0.000032368 -0.000279961 9 6 0.000261391 0.000197684 -0.000292253 10 6 0.000032579 -0.000132991 0.000216830 11 1 -0.000017781 0.000020703 -0.000011197 12 1 -0.000017440 -0.000005272 -0.000003468 13 6 0.000173153 0.000282622 0.000126525 14 1 0.000085214 0.000002136 0.000168855 15 1 -0.000034557 -0.000164704 -0.000186506 16 1 -0.000076316 0.000041384 -0.000032542 17 1 -0.000155128 0.000026355 -0.000098494 18 1 0.000040317 -0.000025968 0.000017735 19 1 0.000004861 -0.000033593 0.000013927 20 1 -0.000011124 -0.000000664 -0.000007241 21 1 0.000006525 -0.000011318 0.000003741 22 1 -0.000008473 0.000002473 -0.000019713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000425407 RMS 0.000143480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000218859 RMS 0.000043868 Search for a saddle point. Step number 7 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01187 -0.00006 0.00270 0.00437 0.00523 Eigenvalues --- 0.00654 0.00880 0.00982 0.01053 0.01112 Eigenvalues --- 0.01205 0.01351 0.01432 0.01713 0.02015 Eigenvalues --- 0.02466 0.02775 0.02843 0.02992 0.03170 Eigenvalues --- 0.03626 0.03704 0.04087 0.04411 0.04763 Eigenvalues --- 0.05400 0.05740 0.06360 0.06954 0.07386 Eigenvalues --- 0.07870 0.10104 0.10372 0.10976 0.11100 Eigenvalues --- 0.11346 0.11837 0.14570 0.19250 0.21593 Eigenvalues --- 0.23592 0.25004 0.28334 0.29691 0.30140 Eigenvalues --- 0.31860 0.32157 0.34427 0.34792 0.34854 Eigenvalues --- 0.37007 0.37465 0.39331 0.39810 0.39950 Eigenvalues --- 0.40013 0.40488 0.40560 0.47195 0.56008 Eigenvectors required to have negative eigenvalues: R6 R24 R9 R21 R1 1 0.50160 0.30343 0.27406 0.22012 0.17999 D50 D49 D61 D40 D67 1 -0.17307 -0.15690 0.13670 0.13282 0.12994 RFO step: Lambda0=3.760555182D-08 Lambda=-1.41926901D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.368 Iteration 1 RMS(Cart)= 0.02345166 RMS(Int)= 0.00103640 Iteration 2 RMS(Cart)= 0.00077767 RMS(Int)= 0.00049945 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00049944 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.47334 0.00000 0.00000 0.16132 0.16140 5.63474 R2 5.55407 0.00004 0.00000 0.20647 0.20660 5.76067 R3 2.58737 0.00002 0.00000 -0.00434 -0.00412 2.58325 R4 2.84489 -0.00007 0.00000 -0.00248 -0.00268 2.84221 R5 2.04904 -0.00001 0.00000 0.00003 0.00003 2.04907 R6 3.71074 0.00000 0.00000 0.00191 0.00281 3.71355 R7 2.67952 -0.00010 0.00000 -0.00117 -0.00114 2.67838 R8 2.88295 0.00004 0.00000 0.00296 0.00283 2.88578 R9 4.51105 0.00006 0.00000 0.02882 0.02899 4.54004 R10 2.05674 0.00007 0.00000 -0.00042 -0.00047 2.05628 R11 2.68945 0.00003 0.00000 -0.00494 -0.00486 2.68460 R12 2.67965 -0.00015 0.00000 -0.00260 -0.00291 2.67674 R13 2.04572 0.00014 0.00000 -0.00116 -0.00210 2.04362 R14 2.58774 -0.00008 0.00000 0.00429 0.00383 2.59157 R15 2.05193 -0.00001 0.00000 -0.00021 -0.00021 2.05172 R16 2.84446 -0.00004 0.00000 -0.00098 -0.00137 2.84309 R17 2.04903 -0.00001 0.00000 -0.00008 -0.00008 2.04895 R18 2.88379 -0.00007 0.00000 -0.00213 -0.00188 2.88191 R19 2.08576 0.00000 0.00000 0.00036 0.00036 2.08612 R20 2.06791 -0.00001 0.00000 -0.00013 -0.00013 2.06779 R21 5.11853 0.00007 0.00000 0.04644 0.04618 5.16470 R22 5.06874 0.00003 0.00000 0.01351 0.01384 5.08258 R23 2.05664 -0.00009 0.00000 -0.00297 -0.00369 2.05295 R24 4.51954 -0.00013 0.00000 -0.03897 -0.03919 4.48034 R25 2.69022 -0.00022 0.00000 0.00624 0.00662 2.69684 R26 2.04612 -0.00001 0.00000 -0.00041 -0.00041 2.04571 R27 2.05190 -0.00001 0.00000 0.00015 0.00015 2.05205 R28 2.06834 -0.00015 0.00000 -0.00022 -0.00003 2.06831 R29 2.08585 -0.00002 0.00000 -0.00032 -0.00032 2.08553 A1 1.52520 0.00002 0.00000 -0.01783 -0.01719 1.50801 A2 1.33257 -0.00003 0.00000 -0.03304 -0.03312 1.29945 A3 1.94910 0.00004 0.00000 0.02679 0.02630 1.97541 A4 1.86634 0.00003 0.00000 -0.03173 -0.03095 1.83539 A5 1.37126 0.00000 0.00000 -0.03172 -0.03191 1.33935 A6 1.61651 0.00000 0.00000 0.03587 0.03532 1.65183 A7 1.89837 0.00001 0.00000 0.00250 0.00194 1.90030 A8 2.20366 -0.00001 0.00000 0.00137 0.00149 2.20515 A9 2.16766 -0.00001 0.00000 -0.00042 -0.00020 2.16746 A10 1.86758 0.00008 0.00000 0.01056 0.01123 1.87881 A11 1.85416 -0.00005 0.00000 0.00006 -0.00019 1.85397 A12 2.32933 0.00006 0.00000 0.00462 0.00505 2.33437 A13 2.10783 0.00007 0.00000 -0.00065 -0.00061 2.10722 A14 1.64219 0.00000 0.00000 0.01869 0.01848 1.66067 A15 2.08759 -0.00001 0.00000 -0.00193 -0.00171 2.08588 A16 1.40261 -0.00006 0.00000 -0.01922 -0.01957 1.38304 A17 1.69267 0.00000 0.00000 -0.03291 -0.03283 1.65984 A18 1.60140 0.00006 0.00000 -0.00735 -0.00758 1.59382 A19 1.89425 -0.00002 0.00000 -0.00049 -0.00038 1.89387 A20 2.19005 -0.00006 0.00000 -0.00345 -0.00367 2.18639 A21 2.19867 0.00008 0.00000 0.00378 0.00386 2.20253 A22 1.91942 -0.00001 0.00000 -0.00125 -0.00107 1.91835 A23 2.17323 0.00001 0.00000 0.00100 0.00091 2.17413 A24 2.18860 0.00001 0.00000 0.00009 0.00000 2.18860 A25 1.89790 0.00001 0.00000 -0.00333 -0.00371 1.89419 A26 2.20387 -0.00001 0.00000 -0.00079 -0.00075 2.20312 A27 2.16744 0.00000 0.00000 0.00021 0.00026 2.16770 A28 1.76876 -0.00003 0.00000 -0.00336 -0.00301 1.76575 A29 1.91030 0.00001 0.00000 -0.00189 -0.00199 1.90831 A30 2.01093 0.00001 0.00000 0.00427 0.00412 2.01505 A31 1.89534 -0.00001 0.00000 -0.00237 -0.00243 1.89291 A32 2.00658 0.00003 0.00000 0.00251 0.00238 2.00896 A33 1.86827 -0.00001 0.00000 0.00025 0.00033 1.86859 A34 1.87069 -0.00007 0.00000 -0.00807 -0.00814 1.86254 A35 1.76649 0.00000 0.00000 -0.02097 -0.02092 1.74557 A36 0.95168 -0.00002 0.00000 -0.00365 -0.00378 0.94791 A37 1.85305 0.00006 0.00000 -0.00146 -0.00205 1.85100 A38 1.47301 -0.00004 0.00000 0.00374 0.00376 1.47678 A39 1.40980 -0.00004 0.00000 -0.00803 -0.00829 1.40150 A40 2.10882 -0.00003 0.00000 0.00440 0.00467 2.11349 A41 2.33112 -0.00003 0.00000 -0.00113 -0.00126 2.32986 A42 2.30869 0.00001 0.00000 -0.02728 -0.02726 2.28143 A43 2.71290 -0.00002 0.00000 -0.02704 -0.02742 2.68548 A44 2.08810 -0.00003 0.00000 0.00322 0.00341 2.09151 A45 1.64414 -0.00003 0.00000 -0.01949 -0.01925 1.62489 A46 1.57495 0.00002 0.00000 0.01481 0.01485 1.58980 A47 0.91469 0.00002 0.00000 -0.00301 -0.00309 0.91160 A48 1.27135 0.00004 0.00000 0.02507 0.02555 1.29690 A49 1.14943 0.00000 0.00000 0.00629 0.00636 1.15579 A50 1.39876 0.00005 0.00000 0.01201 0.01192 1.41068 A51 1.89356 0.00010 0.00000 0.00183 0.00162 1.89518 A52 2.19941 -0.00004 0.00000 0.00051 0.00029 2.19970 A53 2.19016 -0.00006 0.00000 -0.00198 -0.00219 2.18797 A54 1.91954 -0.00004 0.00000 0.00108 0.00127 1.92081 A55 2.18847 0.00003 0.00000 0.00056 0.00046 2.18893 A56 2.17333 0.00001 0.00000 -0.00133 -0.00144 2.17189 A57 1.76852 -0.00004 0.00000 0.00621 0.00658 1.77510 A58 1.69967 0.00002 0.00000 0.03705 0.03734 1.73701 A59 2.01123 0.00001 0.00000 -0.00939 -0.00987 2.00136 A60 1.90814 0.00006 0.00000 0.02377 0.02446 1.93260 A61 2.00734 0.00000 0.00000 -0.00470 -0.00479 2.00254 A62 1.89496 0.00000 0.00000 0.00514 0.00574 1.90070 A63 2.56553 -0.00007 0.00000 -0.04291 -0.04442 2.52111 A64 1.86969 -0.00003 0.00000 -0.01729 -0.01848 1.85120 D1 0.55015 -0.00001 0.00000 -0.01531 -0.01491 0.53524 D2 -1.35073 0.00000 0.00000 -0.01135 -0.01149 -1.36222 D3 2.47054 0.00000 0.00000 -0.00329 -0.00264 2.46790 D4 0.56966 0.00002 0.00000 0.00068 0.00078 0.57044 D5 -1.68810 -0.00002 0.00000 -0.01529 -0.01501 -1.70311 D6 2.69421 -0.00001 0.00000 -0.01132 -0.01159 2.68261 D7 1.11879 -0.00006 0.00000 -0.02612 -0.02619 1.09260 D8 -1.95979 -0.00003 0.00000 -0.03129 -0.03130 -1.99109 D9 1.27136 -0.00003 0.00000 -0.02769 -0.02766 1.24370 D10 -1.80722 0.00000 0.00000 -0.03286 -0.03277 -1.83999 D11 -0.18381 -0.00004 0.00000 0.01594 0.01589 -0.16792 D12 3.02080 -0.00001 0.00000 0.01077 0.01078 3.03158 D13 3.12862 0.00000 0.00000 -0.00563 -0.00578 3.12284 D14 0.05004 0.00003 0.00000 -0.01080 -0.01089 0.03915 D15 -1.08848 0.00003 0.00000 0.00864 0.00837 -1.08011 D16 -0.28858 0.00001 0.00000 0.00117 0.00092 -0.28766 D17 1.09019 0.00001 0.00000 0.00185 0.00146 1.09165 D18 -3.08669 0.00003 0.00000 -0.00914 -0.01109 -3.09777 D19 -1.46857 0.00001 0.00000 0.01953 0.01896 -1.44961 D20 -0.66867 -0.00001 0.00000 0.01206 0.01150 -0.65716 D21 0.71010 -0.00001 0.00000 0.01274 0.01204 0.72214 D22 2.81641 0.00001 0.00000 0.00175 -0.00050 2.81590 D23 0.34987 0.00004 0.00000 -0.02401 -0.02390 0.32597 D24 1.14977 0.00002 0.00000 -0.03147 -0.03135 1.11842 D25 2.52854 0.00002 0.00000 -0.03079 -0.03081 2.49773 D26 -1.64834 0.00004 0.00000 -0.04179 -0.04335 -1.69169 D27 -2.95822 0.00001 0.00000 -0.00278 -0.00261 -2.96083 D28 -2.15832 -0.00001 0.00000 -0.01024 -0.01006 -2.16838 D29 -0.77955 -0.00001 0.00000 -0.00956 -0.00952 -0.78907 D30 1.32675 0.00000 0.00000 -0.02056 -0.02207 1.30469 D31 1.07511 -0.00006 0.00000 -0.00185 -0.00192 1.07319 D32 -0.86235 -0.00010 0.00000 0.01097 0.01117 -0.85118 D33 2.20542 -0.00006 0.00000 -0.00805 -0.00849 2.19693 D34 -1.56914 -0.00001 0.00000 -0.04440 -0.04430 -1.61344 D35 1.56203 -0.00004 0.00000 -0.00755 -0.00750 1.55453 D36 0.30498 0.00002 0.00000 -0.01679 -0.01673 0.28826 D37 -2.84703 0.00000 0.00000 0.02006 0.02008 -2.82696 D38 -1.65379 0.00004 0.00000 -0.04901 -0.04897 -1.70277 D39 1.47738 0.00002 0.00000 -0.01216 -0.01217 1.46521 D40 2.75826 0.00002 0.00000 -0.02068 -0.02053 2.73773 D41 -0.39376 -0.00001 0.00000 0.01617 0.01627 -0.37748 D42 -0.39001 -0.00002 0.00000 0.02410 0.02389 -0.36612 D43 -2.57129 -0.00001 0.00000 0.03404 0.03421 -2.53708 D44 1.61801 0.00002 0.00000 0.05557 0.05683 1.67484 D45 2.01249 0.00002 0.00000 0.03888 0.03924 2.05174 D46 -0.16879 0.00003 0.00000 0.04882 0.04956 -0.11923 D47 -2.26267 0.00007 0.00000 0.07035 0.07218 -2.19049 D48 -2.85288 -0.00005 0.00000 0.02734 0.02713 -2.82575 D49 1.24902 -0.00004 0.00000 0.03729 0.03745 1.28648 D50 -0.84486 0.00000 0.00000 0.05882 0.06007 -0.78479 D51 -1.72491 -0.00006 0.00000 0.01731 0.01735 -1.70756 D52 1.35277 -0.00003 0.00000 0.01465 0.01471 1.36748 D53 -0.08047 -0.00001 0.00000 -0.00194 -0.00200 -0.08248 D54 2.99720 0.00003 0.00000 -0.00460 -0.00464 2.99256 D55 3.08235 -0.00007 0.00000 0.00586 0.00580 3.08815 D56 -0.12316 -0.00004 0.00000 0.00320 0.00316 -0.12000 D57 0.13805 0.00002 0.00000 0.00497 0.00505 0.14310 D58 2.01520 0.00002 0.00000 -0.02240 -0.02235 1.99285 D59 -0.29705 0.00001 0.00000 0.00529 0.00537 -0.29169 D60 -0.70445 0.00004 0.00000 0.00970 0.01001 -0.69444 D61 -1.81414 0.00000 0.00000 -0.01375 -0.01375 -1.82789 D62 0.05342 0.00002 0.00000 0.01028 0.01047 0.06389 D63 -1.57174 0.00000 0.00000 0.04233 0.04235 -1.52938 D64 0.30541 0.00000 0.00000 0.01496 0.01495 0.32037 D65 -2.00684 -0.00001 0.00000 0.04265 0.04267 -1.96417 D66 -2.41423 0.00002 0.00000 0.04706 0.04731 -2.36692 D67 2.75926 -0.00002 0.00000 0.02361 0.02355 2.78281 D68 -1.65636 0.00000 0.00000 0.04764 0.04777 -1.60859 D69 1.54850 0.00007 0.00000 0.03437 0.03434 1.58283 D70 -2.85754 0.00006 0.00000 0.00700 0.00694 -2.85060 D71 1.11340 0.00005 0.00000 0.03469 0.03466 1.14805 D72 0.70600 0.00008 0.00000 0.03910 0.03930 0.74529 D73 -0.40369 0.00005 0.00000 0.01565 0.01554 -0.38815 D74 1.46387 0.00006 0.00000 0.03968 0.03976 1.50363 D75 -0.18563 0.00002 0.00000 -0.01191 -0.01191 -0.19754 D76 3.12981 0.00001 0.00000 0.01222 0.01224 -3.14114 D77 3.02056 -0.00001 0.00000 -0.00926 -0.00928 3.01128 D78 0.05282 -0.00002 0.00000 0.01487 0.01487 0.06769 D79 0.35194 -0.00003 0.00000 0.01949 0.01956 0.37149 D80 -1.64763 -0.00002 0.00000 0.02450 0.02448 -1.62315 D81 2.52966 -0.00001 0.00000 0.02266 0.02273 2.55239 D82 -2.95905 -0.00002 0.00000 -0.00413 -0.00410 -2.96315 D83 1.32457 -0.00001 0.00000 0.00087 0.00082 1.32539 D84 -0.78132 0.00000 0.00000 -0.00097 -0.00093 -0.78225 D85 1.55952 -0.00004 0.00000 -0.03823 -0.03831 1.52120 D86 -0.39143 0.00002 0.00000 -0.02072 -0.02081 -0.41223 D87 1.30600 0.00001 0.00000 -0.02796 -0.02837 1.27763 D88 1.41451 0.00004 0.00000 -0.06678 -0.06629 1.34822 D89 -2.85510 0.00003 0.00000 -0.02984 -0.02991 -2.88501 D90 2.01361 -0.00001 0.00000 -0.03261 -0.03261 1.98100 D91 -2.71298 -0.00004 0.00000 -0.04281 -0.04285 -2.75583 D92 1.61927 0.00001 0.00000 -0.02530 -0.02534 1.59392 D93 -2.96650 0.00001 0.00000 -0.03255 -0.03291 -2.99940 D94 -2.85799 0.00004 0.00000 -0.07136 -0.07083 -2.92881 D95 -0.84440 0.00003 0.00000 -0.03442 -0.03445 -0.87885 D96 -2.25888 -0.00001 0.00000 -0.03719 -0.03715 -2.29603 D97 -0.62113 -0.00005 0.00000 -0.04257 -0.04265 -0.66379 D98 -2.57208 0.00001 0.00000 -0.02506 -0.02514 -2.59722 D99 -0.87465 0.00001 0.00000 -0.03231 -0.03271 -0.90736 D100 -0.76614 0.00003 0.00000 -0.07112 -0.07063 -0.83677 D101 1.24744 0.00002 0.00000 -0.03418 -0.03425 1.21319 D102 -0.16704 -0.00002 0.00000 -0.03695 -0.03695 -0.20399 D103 0.60356 0.00001 0.00000 0.01248 0.01262 0.61618 D104 3.12227 0.00007 0.00000 0.08663 0.08457 -3.07635 D105 -1.26047 -0.00003 0.00000 0.01572 0.01649 -1.24397 D106 1.25824 0.00003 0.00000 0.08988 0.08845 1.34668 D107 2.71478 -0.00002 0.00000 0.01505 0.01558 2.73036 D108 -1.04970 0.00004 0.00000 0.08920 0.08753 -0.96217 D109 -2.21864 0.00002 0.00000 0.01812 0.01844 -2.20021 D110 0.30006 0.00009 0.00000 0.09227 0.09039 0.39045 D111 -0.08121 0.00000 0.00000 0.00022 0.00024 -0.08098 D112 2.99803 -0.00003 0.00000 0.00542 0.00537 3.00340 D113 3.07073 0.00002 0.00000 -0.03640 -0.03628 3.03446 D114 -0.13321 -0.00001 0.00000 -0.03121 -0.03115 -0.16435 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.126663 0.001800 NO RMS Displacement 0.023544 0.001200 NO Predicted change in Energy=-5.995014D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.897440 0.999757 -0.252391 2 6 0 0.883363 -1.051041 0.287962 3 6 0 -0.804348 0.355985 -1.337231 4 6 0 -1.511019 1.153860 -0.397978 5 6 0 -1.974470 0.368905 0.626615 6 6 0 -1.804870 -1.074467 0.237480 7 6 0 -0.726652 -0.966410 -0.835607 8 1 0 -0.375724 0.713939 -2.263331 9 6 0 0.714542 -0.128774 1.350867 10 6 0 1.285558 1.120600 0.964032 11 1 0 0.254512 -0.337721 2.308264 12 1 0 1.192062 2.040914 1.532763 13 6 0 1.950210 -0.455617 -0.628179 14 1 0 1.803606 -0.657885 -1.693792 15 1 0 2.929824 -0.891351 -0.366541 16 1 0 -0.536081 -1.807014 -1.496873 17 1 0 0.875076 -2.122921 0.475156 18 1 0 2.400350 1.789029 -0.800010 19 1 0 -2.733917 -1.437055 -0.235868 20 1 0 -1.574887 -1.759225 1.059393 21 1 0 -1.607103 2.233773 -0.455877 22 1 0 -2.547033 0.705861 1.483498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.350767 0.000000 3 C 2.981774 2.733010 0.000000 4 C 3.415045 3.326435 1.420628 0.000000 5 C 4.020238 3.209072 2.286054 1.371399 0.000000 6 C 4.271941 2.688809 2.350947 2.335722 1.504497 7 C 3.330437 1.965125 1.416472 2.302672 2.340558 8 H 3.048417 3.348066 1.081439 2.227547 3.320666 9 C 2.289818 1.417337 3.125362 3.107528 2.828959 10 C 1.366999 2.309731 3.201274 3.110791 3.362541 11 H 3.323404 2.232913 3.859022 3.558885 2.880213 12 H 2.183653 3.347389 3.880915 3.438207 3.693731 13 C 1.504033 1.527091 2.957878 3.824070 4.202078 14 H 2.198686 2.220082 2.820725 3.993531 4.551093 15 H 2.157576 2.154501 4.054889 4.889270 5.160107 16 H 3.917745 2.402488 2.185411 3.305276 3.363449 17 H 3.365364 1.088135 3.500027 4.146457 3.788410 18 H 1.084323 3.398666 3.551382 3.982948 4.815711 19 H 5.233335 3.675339 2.855036 2.869600 2.140591 20 H 4.624912 2.672007 3.288108 3.257926 2.208145 21 H 3.721025 4.188761 2.224250 1.085724 2.187346 22 H 4.780484 4.035298 3.334049 2.194079 1.084259 6 7 8 9 10 6 C 0.000000 7 C 1.525040 0.000000 8 H 3.390414 2.232738 0.000000 9 C 2.912284 2.749425 3.867980 0.000000 10 C 3.859656 3.412228 3.652547 1.427108 0.000000 11 H 3.011975 3.352888 4.733146 1.082541 2.235334 12 H 4.512755 4.281897 4.316149 2.229049 1.085898 13 C 3.902943 2.733043 3.074338 2.355913 2.336955 14 H 4.113933 2.689586 2.637376 3.276578 3.239662 15 H 4.776578 3.687203 4.135386 2.904908 2.919243 16 H 2.270337 1.086372 2.639769 3.534143 4.236195 17 H 2.887534 2.370896 4.136615 2.183864 3.305742 18 H 5.192290 4.167956 3.317185 3.338592 2.191211 19 H 1.103928 2.147163 3.781330 4.015121 4.912997 20 H 1.094225 2.222405 4.312195 2.825740 4.060127 21 H 3.385899 3.340743 2.663283 3.773061 3.409221 22 H 2.296288 3.389474 4.330517 3.369285 3.889809 11 12 13 14 15 11 H 0.000000 12 H 2.671761 0.000000 13 C 3.392932 3.387791 0.000000 14 H 4.303330 4.250666 1.094503 0.000000 15 H 3.823399 3.901968 1.103613 1.756265 0.000000 16 H 4.154868 5.193431 2.960160 2.614079 3.758801 17 H 2.632931 4.307730 2.270058 2.777199 2.539135 18 H 4.334635 2.639174 2.295776 2.672516 2.766347 19 H 4.075764 5.535128 4.801893 4.829261 5.691470 20 H 2.631929 4.724526 4.119903 4.495241 4.804051 21 H 4.209355 3.439071 4.462845 4.639726 5.509818 22 H 3.101283 3.970595 5.102294 5.557251 5.997474 16 17 18 19 20 16 H 0.000000 17 H 2.445415 0.000000 18 H 4.694654 4.388151 0.000000 19 H 2.560759 3.741763 6.089875 0.000000 20 H 2.759691 2.544783 5.643581 1.767724 0.000000 21 H 4.307984 5.099885 4.046716 3.846180 4.270963 22 H 4.386466 4.552977 5.555562 2.753768 2.683577 21 22 21 H 0.000000 22 H 2.641810 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] Deg. of freedom 60 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 -1.997342 0.630882 0.535407 2 6 0 -0.770833 -1.003976 -0.626066 3 6 0 0.790400 -0.003922 1.381865 4 6 0 1.373763 1.130298 0.756233 5 6 0 1.894557 0.775595 -0.461837 6 6 0 1.902709 -0.725710 -0.559460 7 6 0 0.850416 -1.095122 0.480713 8 1 0 0.350302 -0.014866 2.369642 9 6 0 -0.739353 0.223483 -1.334020 10 6 0 -1.438461 1.206486 -0.571399 11 1 0 -0.286042 0.388205 -2.303180 12 1 0 -1.467390 2.264806 -0.812846 13 6 0 -1.872185 -0.863670 0.422430 14 1 0 -1.672882 -1.378160 1.367690 15 1 0 -2.802504 -1.304643 0.024924 16 1 0 0.776468 -2.119620 0.834464 17 1 0 -0.645131 -1.950411 -1.148079 18 1 0 -2.571485 1.137919 1.302890 19 1 0 2.880372 -1.108884 -0.218857 20 1 0 1.729250 -1.132856 -1.560196 21 1 0 1.347077 2.138023 1.159440 22 1 0 2.399933 1.434417 -1.159093 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3872258 1.2940657 1.2363813 Standard basis: 6-31G(d) (6D, 7F) There are 174 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 174 basis functions, 328 primitive gaussians, 174 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 518.4619030928 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -388.171054202 A.U. after 16 cycles Convg = 0.4704D-08 -V/T = 2.0099 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 0.000376974 -0.000160975 0.001249458 2 6 0.001112339 -0.000887109 0.000162005 3 6 -0.001564889 0.000873756 0.000883710 4 6 0.000082942 0.000232687 -0.000744844 5 6 -0.000176031 -0.000033638 0.000304875 6 6 -0.000114695 -0.000391172 0.000169854 7 6 -0.000518215 0.001836684 0.001026241 8 1 0.001114220 0.000188935 -0.000726740 9 6 -0.000666553 -0.000415465 -0.000124338 10 6 -0.000006625 0.000206858 -0.000656427 11 1 0.000011666 -0.000005558 -0.000013094 12 1 -0.000017287 -0.000003358 -0.000000164 13 6 -0.000533696 -0.001976848 -0.002516283 14 1 -0.000578472 -0.000000407 -0.000267384 15 1 0.000244084 0.001352382 0.001542734 16 1 0.000492082 -0.000936329 -0.000753257 17 1 0.000583221 0.000034906 0.000280636 18 1 -0.000103859 0.000007583 -0.000001685 19 1 0.000034418 -0.000049987 0.000048602 20 1 0.000131543 0.000095363 0.000121225 21 1 0.000017367 0.000018929 -0.000017824 22 1 0.000079465 0.000012763 0.000032701 ------------------------------------------------------------------- Cartesian Forces: Max 0.002516283 RMS 0.000714440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001289246 RMS 0.000213350 Search for a saddle point. Step number 8 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01206 0.00038 0.00277 0.00469 0.00537 Eigenvalues --- 0.00661 0.00879 0.00981 0.01052 0.01112 Eigenvalues --- 0.01205 0.01355 0.01432 0.01761 0.02011 Eigenvalues --- 0.02460 0.02770 0.02841 0.02969 0.03161 Eigenvalues --- 0.03618 0.03695 0.04080 0.04387 0.04746 Eigenvalues --- 0.05384 0.05720 0.06357 0.06919 0.07364 Eigenvalues --- 0.07865 0.10037 0.10324 0.10921 0.11089 Eigenvalues --- 0.11253 0.11800 0.14523 0.19177 0.21559 Eigenvalues --- 0.23523 0.24986 0.28290 0.29647 0.30030 Eigenvalues --- 0.31838 0.32132 0.34417 0.34791 0.34851 Eigenvalues --- 0.37004 0.37429 0.39293 0.39808 0.39948 Eigenvalues --- 0.40012 0.40482 0.40536 0.47152 0.55975 Eigenvectors required to have negative eigenvalues: R6 R24 R9 R21 R1 1 0.49908 0.29876 0.27762 0.22945 0.21175 D50 D49 D67 D61 D41 1 -0.16370 -0.14425 0.13386 0.13160 0.12920 RFO step: Lambda0=1.817807117D-05 Lambda=-3.10813971D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01436272 RMS(Int)= 0.00046611 Iteration 2 RMS(Cart)= 0.00035564 RMS(Int)= 0.00028807 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00028807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.63474 -0.00019 0.00000 -0.09688 -0.09674 5.53799 R2 5.76067 0.00009 0.00000 -0.11734 -0.11726 5.64342 R3 2.58325 -0.00040 0.00000 0.00202 0.00210 2.58536 R4 2.84221 0.00020 0.00000 0.00313 0.00301 2.84522 R5 2.04907 -0.00004 0.00000 -0.00005 -0.00005 2.04902 R6 3.71355 0.00004 0.00000 -0.00966 -0.00915 3.70439 R7 2.67838 -0.00019 0.00000 0.00144 0.00144 2.67982 R8 2.88578 -0.00016 0.00000 -0.00114 -0.00118 2.88460 R9 4.54004 0.00018 0.00000 -0.02172 -0.02161 4.51843 R10 2.05628 -0.00044 0.00000 0.00005 0.00002 2.05630 R11 2.68460 -0.00035 0.00000 0.00208 0.00210 2.68669 R12 2.67674 0.00060 0.00000 0.00385 0.00365 2.68039 R13 2.04362 0.00087 0.00000 0.00395 0.00349 2.04711 R14 2.59157 0.00045 0.00000 -0.00156 -0.00176 2.58980 R15 2.05172 0.00001 0.00000 0.00010 0.00010 2.05183 R16 2.84309 0.00025 0.00000 0.00127 0.00112 2.84421 R17 2.04895 -0.00002 0.00000 0.00002 0.00002 2.04897 R18 2.88191 0.00026 0.00000 0.00145 0.00156 2.88347 R19 2.08612 -0.00003 0.00000 -0.00024 -0.00024 2.08589 R20 2.06779 0.00006 0.00000 0.00003 0.00003 2.06781 R21 5.16470 -0.00020 0.00000 -0.02904 -0.02911 5.13560 R22 5.08258 -0.00003 0.00000 -0.00261 -0.00262 5.07996 R23 2.05295 0.00129 0.00000 0.00529 0.00488 2.05783 R24 4.48034 0.00055 0.00000 0.02552 0.02540 4.50575 R25 2.69684 0.00037 0.00000 -0.00529 -0.00516 2.69168 R26 2.04571 -0.00001 0.00000 0.00021 0.00021 2.04592 R27 2.05205 0.00001 0.00000 -0.00013 -0.00013 2.05192 R28 2.06831 0.00025 0.00000 -0.00052 -0.00042 2.06789 R29 2.08553 0.00005 0.00000 0.00014 0.00014 2.08567 A1 1.50801 -0.00017 0.00000 0.00881 0.00915 1.51716 A2 1.29945 0.00018 0.00000 0.02079 0.02072 1.32017 A3 1.97541 -0.00012 0.00000 -0.01501 -0.01527 1.96013 A4 1.83539 0.00004 0.00000 0.01771 0.01808 1.85347 A5 1.33935 0.00002 0.00000 0.01836 0.01823 1.35758 A6 1.65183 -0.00019 0.00000 -0.01979 -0.02003 1.63180 A7 1.90030 0.00000 0.00000 -0.00027 -0.00045 1.89986 A8 2.20515 0.00007 0.00000 -0.00099 -0.00097 2.20418 A9 2.16746 -0.00006 0.00000 -0.00056 -0.00048 2.16698 A10 1.87881 -0.00052 0.00000 -0.01044 -0.01007 1.86874 A11 1.85397 0.00005 0.00000 0.00020 0.00013 1.85410 A12 2.33437 -0.00021 0.00000 -0.00574 -0.00548 2.32889 A13 2.10722 -0.00014 0.00000 -0.00169 -0.00168 2.10554 A14 1.66067 -0.00002 0.00000 -0.00813 -0.00825 1.65242 A15 2.08588 0.00015 0.00000 -0.00004 0.00004 2.08592 A16 1.38304 0.00020 0.00000 0.01562 0.01543 1.39847 A17 1.65984 0.00001 0.00000 0.01859 0.01864 1.67848 A18 1.59382 -0.00021 0.00000 0.00233 0.00223 1.59604 A19 1.89387 0.00021 0.00000 0.00021 0.00030 1.89417 A20 2.18639 0.00030 0.00000 0.00444 0.00429 2.19068 A21 2.20253 -0.00051 0.00000 -0.00450 -0.00446 2.19807 A22 1.91835 -0.00006 0.00000 0.00052 0.00057 1.91892 A23 2.17413 0.00000 0.00000 -0.00049 -0.00052 2.17362 A24 2.18860 0.00006 0.00000 0.00003 0.00000 2.18860 A25 1.89419 0.00004 0.00000 0.00242 0.00228 1.89647 A26 2.20312 -0.00004 0.00000 0.00021 0.00023 2.20335 A27 2.16770 0.00000 0.00000 -0.00012 -0.00009 2.16761 A28 1.76575 -0.00001 0.00000 0.00130 0.00145 1.76720 A29 1.90831 -0.00005 0.00000 0.00043 0.00040 1.90871 A30 2.01505 0.00004 0.00000 -0.00149 -0.00158 2.01347 A31 1.89291 0.00005 0.00000 0.00142 0.00139 1.89429 A32 2.00896 -0.00005 0.00000 -0.00131 -0.00136 2.00760 A33 1.86859 0.00002 0.00000 -0.00008 -0.00005 1.86854 A34 1.86254 0.00024 0.00000 0.00782 0.00780 1.87034 A35 1.74557 0.00003 0.00000 0.01342 0.01342 1.75899 A36 0.94791 0.00001 0.00000 0.00192 0.00189 0.94979 A37 1.85100 -0.00018 0.00000 0.00089 0.00065 1.85165 A38 1.47678 0.00013 0.00000 -0.00093 -0.00092 1.47586 A39 1.40150 0.00014 0.00000 0.00550 0.00538 1.40688 A40 2.11349 0.00015 0.00000 -0.00466 -0.00449 2.10900 A41 2.32986 0.00004 0.00000 0.00296 0.00288 2.33273 A42 2.28143 -0.00005 0.00000 0.01655 0.01657 2.29800 A43 2.68548 0.00001 0.00000 0.01681 0.01670 2.70218 A44 2.09151 0.00012 0.00000 -0.00266 -0.00266 2.08885 A45 1.62489 0.00009 0.00000 0.01296 0.01302 1.63791 A46 1.58980 -0.00015 0.00000 -0.00701 -0.00701 1.58279 A47 0.91160 -0.00009 0.00000 0.00176 0.00172 0.91332 A48 1.29690 -0.00016 0.00000 -0.01354 -0.01332 1.28357 A49 1.15579 -0.00006 0.00000 -0.00429 -0.00426 1.15153 A50 1.41068 -0.00021 0.00000 -0.00661 -0.00665 1.40403 A51 1.89518 -0.00001 0.00000 -0.00028 -0.00037 1.89481 A52 2.19970 0.00001 0.00000 -0.00046 -0.00052 2.19918 A53 2.18797 0.00000 0.00000 0.00126 0.00120 2.18918 A54 1.92081 0.00001 0.00000 -0.00105 -0.00099 1.91982 A55 2.18893 -0.00001 0.00000 -0.00015 -0.00018 2.18874 A56 2.17189 0.00000 0.00000 0.00107 0.00104 2.17293 A57 1.77510 0.00008 0.00000 -0.00493 -0.00483 1.77027 A58 1.73701 -0.00015 0.00000 -0.02444 -0.02429 1.71272 A59 2.00136 0.00005 0.00000 0.00658 0.00643 2.00779 A60 1.93260 -0.00052 0.00000 -0.02444 -0.02394 1.90866 A61 2.00254 -0.00003 0.00000 0.00378 0.00374 2.00628 A62 1.90070 0.00014 0.00000 -0.00355 -0.00325 1.89745 A63 2.52111 0.00058 0.00000 0.03363 0.03248 2.55359 A64 1.85120 0.00025 0.00000 0.01946 0.01860 1.86981 D1 0.53524 0.00018 0.00000 0.01056 0.01072 0.54596 D2 -1.36222 -0.00002 0.00000 0.00910 0.00907 -1.35315 D3 2.46790 0.00020 0.00000 0.00386 0.00408 2.47197 D4 0.57044 0.00001 0.00000 0.00240 0.00243 0.57287 D5 -1.70311 0.00021 0.00000 0.01117 0.01125 -1.69187 D6 2.68261 0.00001 0.00000 0.00971 0.00960 2.69221 D7 1.09260 0.00024 0.00000 0.01616 0.01611 1.10871 D8 -1.99109 0.00019 0.00000 0.01856 0.01857 -1.97253 D9 1.24370 0.00015 0.00000 0.01562 0.01556 1.25925 D10 -1.83999 0.00009 0.00000 0.01802 0.01801 -1.82198 D11 -0.16792 0.00011 0.00000 -0.00951 -0.00956 -0.17748 D12 3.03158 0.00006 0.00000 -0.00711 -0.00711 3.02447 D13 3.12284 -0.00003 0.00000 0.00368 0.00357 3.12641 D14 0.03915 -0.00009 0.00000 0.00607 0.00603 0.04518 D15 -1.08011 -0.00012 0.00000 -0.00397 -0.00413 -1.08424 D16 -0.28766 -0.00007 0.00000 -0.00197 -0.00207 -0.28972 D17 1.09165 -0.00007 0.00000 0.00099 0.00075 1.09240 D18 -3.09777 -0.00011 0.00000 0.01271 0.01149 -3.08629 D19 -1.44961 -0.00029 0.00000 -0.01044 -0.01069 -1.46030 D20 -0.65716 -0.00025 0.00000 -0.00844 -0.00862 -0.66579 D21 0.72214 -0.00025 0.00000 -0.00548 -0.00580 0.71634 D22 2.81590 -0.00028 0.00000 0.00624 0.00493 2.82084 D23 0.32597 -0.00024 0.00000 0.01407 0.01416 0.34014 D24 1.11842 -0.00019 0.00000 0.01608 0.01623 1.13465 D25 2.49773 -0.00019 0.00000 0.01903 0.01905 2.51678 D26 -1.69169 -0.00022 0.00000 0.03075 0.02978 -1.66191 D27 -2.96083 -0.00009 0.00000 0.00119 0.00132 -2.95951 D28 -2.16838 -0.00004 0.00000 0.00319 0.00339 -2.16499 D29 -0.78907 -0.00004 0.00000 0.00615 0.00620 -0.78287 D30 1.30469 -0.00007 0.00000 0.01787 0.01694 1.32163 D31 1.07319 0.00005 0.00000 0.00405 0.00405 1.07724 D32 -0.85118 0.00016 0.00000 -0.00442 -0.00436 -0.85554 D33 2.19693 0.00003 0.00000 0.00572 0.00556 2.20249 D34 -1.61344 0.00001 0.00000 0.02529 0.02539 -1.58805 D35 1.55453 0.00013 0.00000 0.00429 0.00434 1.55887 D36 0.28826 -0.00025 0.00000 0.00982 0.00989 0.29814 D37 -2.82696 -0.00013 0.00000 -0.01119 -0.01117 -2.83812 D38 -1.70277 -0.00012 0.00000 0.02665 0.02667 -1.67610 D39 1.46521 0.00000 0.00000 0.00564 0.00561 1.47082 D40 2.73773 -0.00011 0.00000 0.00803 0.00814 2.74587 D41 -0.37748 0.00001 0.00000 -0.01298 -0.01291 -0.39040 D42 -0.36612 0.00029 0.00000 -0.01372 -0.01385 -0.37996 D43 -2.53708 0.00019 0.00000 -0.02056 -0.02054 -2.55762 D44 1.67484 -0.00020 0.00000 -0.04526 -0.04444 1.63040 D45 2.05174 0.00006 0.00000 -0.02458 -0.02442 2.02732 D46 -0.11923 -0.00004 0.00000 -0.03141 -0.03111 -0.15034 D47 -2.19049 -0.00043 0.00000 -0.05611 -0.05501 -2.24551 D48 -2.82575 0.00029 0.00000 -0.01117 -0.01130 -2.83705 D49 1.28648 0.00019 0.00000 -0.01801 -0.01800 1.26848 D50 -0.78479 -0.00021 0.00000 -0.04271 -0.04190 -0.82669 D51 -1.70756 0.00024 0.00000 -0.00694 -0.00691 -1.71447 D52 1.36748 0.00012 0.00000 -0.00604 -0.00600 1.36147 D53 -0.08248 0.00004 0.00000 0.00188 0.00185 -0.08063 D54 2.99256 -0.00007 0.00000 0.00277 0.00276 2.99532 D55 3.08815 0.00018 0.00000 -0.00308 -0.00313 3.08502 D56 -0.12000 0.00007 0.00000 -0.00219 -0.00222 -0.12222 D57 0.14310 -0.00014 0.00000 -0.00602 -0.00598 0.13712 D58 1.99285 -0.00008 0.00000 0.01228 0.01230 2.00515 D59 -0.29169 -0.00005 0.00000 -0.00491 -0.00488 -0.29656 D60 -0.69444 -0.00010 0.00000 -0.00740 -0.00728 -0.70173 D61 -1.82789 0.00007 0.00000 0.00335 0.00336 -1.82453 D62 0.06389 -0.00006 0.00000 -0.01050 -0.01041 0.05348 D63 -1.52938 -0.00009 0.00000 -0.02645 -0.02645 -1.55584 D64 0.32037 -0.00004 0.00000 -0.00816 -0.00817 0.31219 D65 -1.96417 0.00000 0.00000 -0.02534 -0.02535 -1.98952 D66 -2.36692 -0.00006 0.00000 -0.02783 -0.02776 -2.39468 D67 2.78281 0.00012 0.00000 -0.01708 -0.01711 2.76570 D68 -1.60859 -0.00001 0.00000 -0.03094 -0.03088 -1.63947 D69 1.58283 -0.00022 0.00000 -0.02124 -0.02126 1.56157 D70 -2.85060 -0.00016 0.00000 -0.00295 -0.00298 -2.85358 D71 1.14805 -0.00013 0.00000 -0.02013 -0.02016 1.12789 D72 0.74529 -0.00018 0.00000 -0.02262 -0.02256 0.72273 D73 -0.38815 -0.00001 0.00000 -0.01187 -0.01192 -0.40007 D74 1.50363 -0.00014 0.00000 -0.02573 -0.02569 1.47794 D75 -0.19754 -0.00004 0.00000 0.00523 0.00525 -0.19229 D76 -3.14114 -0.00008 0.00000 -0.00830 -0.00829 3.13376 D77 3.01128 0.00008 0.00000 0.00436 0.00436 3.01564 D78 0.06769 0.00004 0.00000 -0.00918 -0.00918 0.05851 D79 0.37149 0.00003 0.00000 -0.00942 -0.00942 0.36208 D80 -1.62315 -0.00001 0.00000 -0.01179 -0.01182 -1.63497 D81 2.55239 -0.00002 0.00000 -0.01098 -0.01097 2.54142 D82 -2.96315 0.00006 0.00000 0.00381 0.00382 -2.95933 D83 1.32539 0.00002 0.00000 0.00144 0.00142 1.32681 D84 -0.78225 0.00001 0.00000 0.00225 0.00227 -0.77999 D85 1.52120 0.00028 0.00000 0.02457 0.02456 1.54577 D86 -0.41223 0.00007 0.00000 0.01082 0.01080 -0.40143 D87 1.27763 0.00007 0.00000 0.01683 0.01671 1.29434 D88 1.34822 0.00003 0.00000 0.03725 0.03730 1.38551 D89 -2.88501 -0.00010 0.00000 0.02057 0.02050 -2.86451 D90 1.98100 0.00009 0.00000 0.02069 0.02067 2.00167 D91 -2.75583 0.00025 0.00000 0.02617 0.02620 -2.72963 D92 1.59392 0.00003 0.00000 0.01242 0.01244 1.60636 D93 -2.99940 0.00003 0.00000 0.01844 0.01835 -2.98105 D94 -2.92881 -0.00001 0.00000 0.03885 0.03894 -2.88988 D95 -0.87885 -0.00014 0.00000 0.02217 0.02214 -0.85671 D96 -2.29603 0.00005 0.00000 0.02229 0.02231 -2.27372 D97 -0.66379 0.00027 0.00000 0.02625 0.02626 -0.63752 D98 -2.59722 0.00006 0.00000 0.01250 0.01250 -2.58472 D99 -0.90736 0.00006 0.00000 0.01852 0.01841 -0.88895 D100 -0.83677 0.00002 0.00000 0.03893 0.03900 -0.79777 D101 1.21319 -0.00011 0.00000 0.02225 0.02220 1.23539 D102 -0.20399 0.00008 0.00000 0.02237 0.02238 -0.18162 D103 0.61618 0.00002 0.00000 -0.00433 -0.00430 0.61188 D104 -3.07635 -0.00054 0.00000 -0.06512 -0.06630 3.14054 D105 -1.24397 0.00015 0.00000 -0.00731 -0.00705 -1.25103 D106 1.34668 -0.00042 0.00000 -0.06810 -0.06905 1.27763 D107 2.73036 0.00019 0.00000 -0.00829 -0.00806 2.72230 D108 -0.96217 -0.00038 0.00000 -0.06909 -0.07006 -1.03223 D109 -2.20021 0.00002 0.00000 -0.01082 -0.01067 -2.21087 D110 0.39045 -0.00054 0.00000 -0.07161 -0.07266 0.31779 D111 -0.08098 0.00010 0.00000 -0.00001 -0.00001 -0.08098 D112 3.00340 0.00016 0.00000 -0.00243 -0.00248 3.00092 D113 3.03446 -0.00002 0.00000 0.02079 0.02087 3.05532 D114 -0.16435 0.00004 0.00000 0.01837 0.01839 -0.14596 Item Value Threshold Converged? Maximum Force 0.001289 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.077755 0.001800 NO RMS Displacement 0.014519 0.001200 NO Predicted change in Energy=-1.587436D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.872082 0.992185 -0.267581 2 6 0 0.893814 -1.067628 0.287405 3 6 0 -0.789065 0.368899 -1.324990 4 6 0 -1.513007 1.165255 -0.395980 5 6 0 -1.990341 0.379948 0.620692 6 6 0 -1.805805 -1.064625 0.240628 7 6 0 -0.717522 -0.955911 -0.823367 8 1 0 -0.347005 0.724017 -2.248018 9 6 0 0.729045 -0.147325 1.353658 10 6 0 1.277075 1.106782 0.959026 11 1 0 0.269592 -0.358134 2.311052 12 1 0 1.179193 2.026873 1.527248 13 6 0 1.948974 -0.465447 -0.636778 14 1 0 1.808817 -0.681847 -1.700251 15 1 0 2.938150 -0.863377 -0.351633 16 1 0 -0.529649 -1.795940 -1.490358 17 1 0 0.894392 -2.139466 0.475093 18 1 0 2.359204 1.787011 -0.821352 19 1 0 -2.727981 -1.437885 -0.237544 20 1 0 -1.577121 -1.741770 1.069204 21 1 0 -1.611397 2.244899 -0.456027 22 1 0 -2.571008 0.716628 1.472225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.346880 0.000000 3 C 2.930580 2.737793 0.000000 4 C 3.391941 3.353441 1.421737 0.000000 5 C 4.010258 3.244211 2.286671 1.370465 0.000000 6 C 4.244478 2.700026 2.353702 2.337384 1.505089 7 C 3.287860 1.960281 1.418402 2.305385 2.343052 8 H 2.986367 3.343350 1.083284 2.232554 3.323918 9 C 2.287670 1.418098 3.121907 3.132235 2.865365 10 C 1.368112 2.307817 3.167039 3.102260 3.364337 11 H 3.322752 2.233424 3.856181 3.581395 2.917084 12 H 2.184510 3.345831 3.841637 3.418937 3.685125 13 C 1.505626 1.526466 2.943913 3.834382 4.220678 14 H 2.204298 2.221899 2.827344 4.018386 4.576875 15 H 2.141652 2.151603 4.044509 4.891841 5.175064 16 H 3.877774 2.391051 2.186588 3.306558 3.365210 17 H 3.363730 1.088147 3.516564 4.180373 3.832797 18 H 1.084296 3.394948 3.489454 3.944812 4.793522 19 H 5.202569 3.678323 2.864682 2.877082 2.141308 20 H 4.599837 2.677909 3.287570 3.256020 2.207623 21 H 3.706673 4.219195 2.225017 1.085779 2.186541 22 H 4.779530 4.073372 3.334765 2.193359 1.084268 6 7 8 9 10 6 C 0.000000 7 C 1.525865 0.000000 8 H 3.394215 2.233622 0.000000 9 C 2.916460 2.736021 3.858651 0.000000 10 C 3.838652 3.377876 3.615145 1.424378 0.000000 11 H 3.015469 3.340107 4.726135 1.082654 2.233601 12 H 4.485862 4.244988 4.275435 2.227084 1.085829 13 C 3.902207 2.717640 3.046709 2.356112 2.338791 14 H 4.120561 2.688201 2.631362 3.282984 3.248646 15 H 4.785016 3.687144 4.111974 2.881127 2.891110 16 H 2.271499 1.088954 2.637724 3.520039 4.205892 17 H 2.915703 2.384339 4.141972 2.183539 3.304355 18 H 5.158190 4.121877 3.238657 3.336126 2.191680 19 H 1.103803 2.148822 3.792740 4.018520 4.893627 20 H 1.094239 2.222231 4.312453 2.818080 4.033958 21 H 3.387634 3.343521 2.668895 3.804650 3.411885 22 H 2.296787 3.391540 4.334335 3.413331 3.901710 11 12 13 14 15 11 H 0.000000 12 H 2.670203 0.000000 13 C 3.394340 3.389282 0.000000 14 H 4.308661 4.260322 1.094279 0.000000 15 H 3.803467 3.870099 1.103687 1.768366 0.000000 16 H 4.142075 5.161393 2.939792 2.598785 3.767227 17 H 2.633299 4.306568 2.269524 2.773616 2.547317 18 H 4.333598 2.639295 2.296938 2.677807 2.753247 19 H 4.080031 5.512264 4.793634 4.826349 5.696325 20 H 2.620493 4.691454 4.119796 4.500877 4.814356 21 H 4.239177 3.430497 4.478268 4.670310 5.510957 22 H 3.150834 3.972880 5.125957 5.585983 6.014457 16 17 18 19 20 16 H 0.000000 17 H 2.451306 0.000000 18 H 4.650868 4.386760 0.000000 19 H 2.555466 3.757880 6.051466 0.000000 20 H 2.766132 2.572841 5.614369 1.767602 0.000000 21 H 4.309106 5.135038 4.013576 3.854529 4.268610 22 H 4.388285 4.600060 5.541950 2.754974 2.682156 21 22 21 H 0.000000 22 H 2.640951 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] Deg. of freedom 60 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 -1.961080 0.683937 0.509720 2 6 0 -0.796088 -1.039328 -0.577018 3 6 0 0.771610 0.071595 1.373284 4 6 0 1.392207 1.158334 0.698604 5 6 0 1.922270 0.729255 -0.490135 6 6 0 1.890312 -0.775264 -0.516490 7 6 0 0.820567 -1.068776 0.531251 8 1 0 0.317188 0.117619 2.355571 9 6 0 -0.747111 0.146425 -1.353287 10 6 0 -1.407810 1.185138 -0.636763 11 1 0 -0.290452 0.249621 -2.329480 12 1 0 -1.414267 2.229460 -0.934038 13 6 0 -1.884898 -0.819235 0.469953 14 1 0 -1.700349 -1.299310 1.435830 15 1 0 -2.835869 -1.223614 0.082322 16 1 0 0.731762 -2.072228 0.944796 17 1 0 -0.694617 -2.015024 -1.047959 18 1 0 -2.512128 1.246098 1.255386 19 1 0 2.855354 -1.168216 -0.152259 20 1 0 1.711476 -1.223163 -1.498713 21 1 0 1.384427 2.185881 1.049321 22 1 0 2.447614 1.340398 -1.215500 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3855241 1.2978757 1.2402272 Standard basis: 6-31G(d) (6D, 7F) There are 174 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 174 basis functions, 328 primitive gaussians, 174 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 518.6971404797 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -388.171224232 A.U. after 13 cycles Convg = 0.9899D-08 -V/T = 2.0099 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 -0.000308815 -0.000056363 -0.000151021 2 6 -0.000009926 -0.000016846 -0.000081111 3 6 0.000155657 0.000121183 -0.000087680 4 6 0.000132781 0.000058308 -0.000285503 5 6 0.000035744 -0.000147895 0.000116716 6 6 -0.000162226 -0.000164862 -0.000168036 7 6 0.000129091 -0.000091524 -0.000065226 8 1 -0.000068667 0.000009947 0.000292941 9 6 -0.000004375 0.000067072 0.000238318 10 6 0.000137390 0.000078618 -0.000051736 11 1 0.000023435 -0.000019554 0.000009011 12 1 -0.000008589 -0.000001113 0.000005548 13 6 -0.000004431 0.000411917 0.000163833 14 1 0.000147338 -0.000200256 0.000005372 15 1 -0.000101460 -0.000266248 -0.000109248 16 1 -0.000077401 0.000343460 0.000200260 17 1 -0.000052214 -0.000136024 -0.000086887 18 1 -0.000021465 0.000015190 -0.000014081 19 1 0.000012032 -0.000095897 0.000008365 20 1 0.000046609 0.000081882 0.000049528 21 1 -0.000002392 0.000007931 0.000007191 22 1 0.000001884 0.000001075 0.000003447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000411917 RMS 0.000133266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000333309 RMS 0.000050074 Search for a saddle point. Step number 9 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01197 0.00008 0.00278 0.00515 0.00545 Eigenvalues --- 0.00661 0.00881 0.00981 0.01053 0.01112 Eigenvalues --- 0.01205 0.01359 0.01433 0.01845 0.02032 Eigenvalues --- 0.02463 0.02773 0.02843 0.03002 0.03207 Eigenvalues --- 0.03636 0.03705 0.04084 0.04420 0.04756 Eigenvalues --- 0.05399 0.05734 0.06359 0.06944 0.07391 Eigenvalues --- 0.07873 0.10080 0.10353 0.10953 0.11096 Eigenvalues --- 0.11315 0.11825 0.14552 0.19221 0.21578 Eigenvalues --- 0.23566 0.24996 0.28323 0.29711 0.30095 Eigenvalues --- 0.31877 0.32155 0.34466 0.34797 0.34868 Eigenvalues --- 0.37006 0.37455 0.39323 0.39809 0.39950 Eigenvalues --- 0.40013 0.40487 0.40552 0.47181 0.55998 Eigenvectors required to have negative eigenvalues: R6 R24 R9 R21 R1 1 0.49896 0.29512 0.27811 0.22853 0.21423 D50 D49 D67 D61 D41 1 -0.15981 -0.14520 0.13432 0.13260 0.12898 RFO step: Lambda0=4.570954864D-07 Lambda=-1.51244079D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.554 Iteration 1 RMS(Cart)= 0.02428542 RMS(Int)= 0.00070177 Iteration 2 RMS(Cart)= 0.00063658 RMS(Int)= 0.00029047 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00029047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.53799 -0.00005 0.00000 -0.16901 -0.16925 5.36874 R2 5.64342 -0.00011 0.00000 -0.20377 -0.20376 5.43966 R3 2.58536 -0.00002 0.00000 0.00569 0.00594 2.59130 R4 2.84522 0.00001 0.00000 -0.00251 -0.00264 2.84259 R5 2.04902 0.00001 0.00000 0.00007 0.00007 2.04910 R6 3.70439 0.00002 0.00000 0.02245 0.02262 3.72701 R7 2.67982 0.00019 0.00000 -0.00181 -0.00173 2.67809 R8 2.88460 0.00001 0.00000 -0.00254 -0.00271 2.88189 R9 4.51843 -0.00009 0.00000 -0.00662 -0.00660 4.51184 R10 2.05630 0.00012 0.00000 0.00082 0.00099 2.05729 R11 2.68669 -0.00019 0.00000 0.00771 0.00789 2.69458 R12 2.68039 0.00006 0.00000 -0.00426 -0.00408 2.67631 R13 2.04711 -0.00023 0.00000 -0.00427 -0.00474 2.04237 R14 2.58980 0.00017 0.00000 -0.00552 -0.00585 2.58395 R15 2.05183 0.00000 0.00000 0.00021 0.00021 2.05204 R16 2.84421 -0.00004 0.00000 0.00098 0.00054 2.84475 R17 2.04897 0.00000 0.00000 0.00019 0.00019 2.04916 R18 2.88347 -0.00004 0.00000 -0.00029 -0.00012 2.88334 R19 2.08589 0.00002 0.00000 -0.00029 -0.00029 2.08559 R20 2.06781 0.00000 0.00000 0.00043 0.00043 2.06824 R21 5.13560 -0.00001 0.00000 -0.04094 -0.04137 5.09422 R22 5.07996 -0.00002 0.00000 -0.03576 -0.03502 5.04495 R23 2.05783 -0.00033 0.00000 -0.00481 -0.00507 2.05276 R24 4.50575 -0.00001 0.00000 0.02542 0.02523 4.53098 R25 2.69168 0.00007 0.00000 -0.00484 -0.00433 2.68735 R26 2.04592 0.00000 0.00000 0.00057 0.00057 2.04649 R27 2.05192 0.00001 0.00000 -0.00003 -0.00003 2.05189 R28 2.06789 -0.00001 0.00000 0.00028 0.00040 2.06829 R29 2.08567 -0.00002 0.00000 0.00036 0.00036 2.08603 A1 1.51716 0.00007 0.00000 0.02262 0.02286 1.54002 A2 1.32017 -0.00001 0.00000 0.03132 0.03135 1.35152 A3 1.96013 -0.00001 0.00000 -0.02533 -0.02544 1.93470 A4 1.85347 0.00002 0.00000 0.03274 0.03317 1.88664 A5 1.35758 0.00001 0.00000 0.03747 0.03751 1.39509 A6 1.63180 0.00001 0.00000 -0.03657 -0.03695 1.59485 A7 1.89986 0.00004 0.00000 -0.00378 -0.00453 1.89532 A8 2.20418 -0.00004 0.00000 -0.00186 -0.00165 2.20253 A9 2.16698 -0.00001 0.00000 0.00148 0.00166 2.16864 A10 1.86874 0.00007 0.00000 0.00240 0.00257 1.87131 A11 1.85410 0.00001 0.00000 -0.00050 -0.00090 1.85319 A12 2.32889 0.00000 0.00000 0.00493 0.00486 2.33375 A13 2.10554 0.00004 0.00000 0.00956 0.00961 2.11515 A14 1.65242 -0.00002 0.00000 -0.03012 -0.03001 1.62241 A15 2.08592 -0.00004 0.00000 0.00581 0.00589 2.09181 A16 1.39847 -0.00001 0.00000 0.00496 0.00483 1.40330 A17 1.67848 0.00000 0.00000 0.03771 0.03777 1.71625 A18 1.59604 0.00002 0.00000 0.01818 0.01804 1.61408 A19 1.89417 0.00001 0.00000 -0.00027 -0.00053 1.89363 A20 2.19068 -0.00008 0.00000 -0.00515 -0.00521 2.18546 A21 2.19807 0.00007 0.00000 0.00613 0.00600 2.20407 A22 1.91892 -0.00003 0.00000 0.00106 0.00134 1.92026 A23 2.17362 0.00002 0.00000 -0.00073 -0.00087 2.17274 A24 2.18860 0.00001 0.00000 0.00006 -0.00009 2.18851 A25 1.89647 0.00002 0.00000 0.00474 0.00432 1.90079 A26 2.20335 -0.00001 0.00000 0.00088 0.00088 2.20423 A27 2.16761 -0.00001 0.00000 -0.00063 -0.00061 2.16699 A28 1.76720 -0.00005 0.00000 0.00322 0.00342 1.77063 A29 1.90871 0.00004 0.00000 0.00605 0.00590 1.91461 A30 2.01347 0.00000 0.00000 -0.00798 -0.00800 2.00547 A31 1.89429 0.00002 0.00000 0.00343 0.00340 1.89769 A32 2.00760 0.00001 0.00000 -0.00229 -0.00241 2.00519 A33 1.86854 -0.00001 0.00000 -0.00126 -0.00121 1.86734 A34 1.87034 -0.00004 0.00000 -0.00474 -0.00490 1.86544 A35 1.75899 0.00001 0.00000 0.01565 0.01586 1.77485 A36 0.94979 0.00001 0.00000 0.00554 0.00528 0.95507 A37 1.85165 0.00004 0.00000 0.00610 0.00564 1.85729 A38 1.47586 -0.00003 0.00000 -0.00971 -0.00975 1.46611 A39 1.40688 -0.00002 0.00000 0.00772 0.00754 1.41442 A40 2.10900 -0.00003 0.00000 0.00015 -0.00003 2.10897 A41 2.33273 -0.00001 0.00000 -0.00762 -0.00767 2.32506 A42 2.29800 0.00003 0.00000 0.02588 0.02580 2.32380 A43 2.70218 0.00002 0.00000 0.02569 0.02484 2.72703 A44 2.08885 -0.00003 0.00000 -0.00240 -0.00190 2.08695 A45 1.63791 0.00000 0.00000 0.01024 0.01063 1.64854 A46 1.58279 0.00002 0.00000 -0.01982 -0.01971 1.56308 A47 0.91332 0.00002 0.00000 0.00468 0.00467 0.91799 A48 1.28357 0.00000 0.00000 -0.03266 -0.03220 1.25137 A49 1.15153 0.00000 0.00000 -0.00423 -0.00419 1.14734 A50 1.40403 0.00002 0.00000 -0.00882 -0.00881 1.39522 A51 1.89481 -0.00008 0.00000 -0.00240 -0.00255 1.89226 A52 2.19918 0.00003 0.00000 0.00065 0.00035 2.19954 A53 2.18918 0.00004 0.00000 0.00195 0.00166 2.19084 A54 1.91982 0.00002 0.00000 -0.00118 -0.00095 1.91887 A55 2.18874 -0.00001 0.00000 -0.00031 -0.00045 2.18829 A56 2.17293 -0.00001 0.00000 0.00091 0.00078 2.17370 A57 1.77027 -0.00001 0.00000 -0.00489 -0.00433 1.76594 A58 1.71272 0.00002 0.00000 -0.03138 -0.03128 1.68145 A59 2.00779 0.00002 0.00000 0.00942 0.00871 2.01650 A60 1.90866 0.00011 0.00000 0.01092 0.01080 1.91946 A61 2.00628 0.00001 0.00000 0.00105 0.00105 2.00732 A62 1.89745 -0.00008 0.00000 -0.00596 -0.00612 1.89133 A63 2.55359 -0.00012 0.00000 0.02317 0.02311 2.57670 A64 1.86981 -0.00005 0.00000 -0.00998 -0.00964 1.86017 D1 0.54596 -0.00001 0.00000 0.00613 0.00658 0.55253 D2 -1.35315 -0.00003 0.00000 0.00177 0.00145 -1.35170 D3 2.47197 0.00001 0.00000 -0.00922 -0.00842 2.46355 D4 0.57287 0.00000 0.00000 -0.01357 -0.01355 0.55932 D5 -1.69187 0.00000 0.00000 0.00379 0.00422 -1.68764 D6 2.69221 -0.00001 0.00000 -0.00056 -0.00090 2.69131 D7 1.10871 0.00000 0.00000 0.02237 0.02228 1.13099 D8 -1.97253 0.00000 0.00000 0.03267 0.03253 -1.94000 D9 1.25925 0.00002 0.00000 0.02963 0.02988 1.28914 D10 -1.82198 0.00002 0.00000 0.03993 0.04013 -1.78185 D11 -0.17748 -0.00001 0.00000 -0.02009 -0.01999 -0.19747 D12 3.02447 -0.00001 0.00000 -0.00979 -0.00974 3.01473 D13 3.12641 0.00002 0.00000 0.00738 0.00741 3.13382 D14 0.04518 0.00002 0.00000 0.01768 0.01766 0.06283 D15 -1.08424 -0.00002 0.00000 -0.00993 -0.00989 -1.09413 D16 -0.28972 -0.00001 0.00000 0.00584 0.00571 -0.28402 D17 1.09240 0.00000 0.00000 -0.00673 -0.00670 1.08570 D18 -3.08629 0.00003 0.00000 -0.00506 -0.00502 -3.09131 D19 -1.46030 0.00002 0.00000 -0.01855 -0.01891 -1.47921 D20 -0.66579 0.00003 0.00000 -0.00277 -0.00332 -0.66911 D21 0.71634 0.00004 0.00000 -0.01534 -0.01572 0.70061 D22 2.82084 0.00007 0.00000 -0.01367 -0.01405 2.80679 D23 0.34014 0.00004 0.00000 0.02814 0.02808 0.36822 D24 1.13465 0.00005 0.00000 0.04391 0.04367 1.17833 D25 2.51678 0.00006 0.00000 0.03134 0.03127 2.54805 D26 -1.66191 0.00009 0.00000 0.03302 0.03294 -1.62897 D27 -2.95951 0.00000 0.00000 0.00103 0.00097 -2.95854 D28 -2.16499 0.00001 0.00000 0.01680 0.01657 -2.14843 D29 -0.78287 0.00002 0.00000 0.00423 0.00416 -0.77871 D30 1.32163 0.00005 0.00000 0.00590 0.00584 1.32747 D31 1.07724 0.00000 0.00000 -0.01245 -0.01259 1.06465 D32 -0.85554 -0.00003 0.00000 -0.02390 -0.02357 -0.87911 D33 2.20249 0.00002 0.00000 0.00667 0.00603 2.20853 D34 -1.58805 0.00002 0.00000 0.04799 0.04789 -1.54016 D35 1.55887 0.00000 0.00000 0.00844 0.00838 1.56725 D36 0.29814 0.00003 0.00000 0.01687 0.01678 0.31493 D37 -2.83812 0.00001 0.00000 -0.02268 -0.02272 -2.86085 D38 -1.67610 0.00005 0.00000 0.06070 0.06081 -1.61529 D39 1.47082 0.00003 0.00000 0.02115 0.02131 1.49212 D40 2.74587 0.00002 0.00000 0.03697 0.03692 2.78279 D41 -0.39040 0.00001 0.00000 -0.00258 -0.00258 -0.39298 D42 -0.37996 -0.00003 0.00000 -0.02718 -0.02727 -0.40723 D43 -2.55762 -0.00006 0.00000 -0.03601 -0.03561 -2.59323 D44 1.63040 0.00005 0.00000 -0.01949 -0.01950 1.61090 D45 2.02732 -0.00004 0.00000 -0.03763 -0.03733 1.98998 D46 -0.15034 -0.00007 0.00000 -0.04646 -0.04567 -0.19601 D47 -2.24551 0.00004 0.00000 -0.02994 -0.02956 -2.27507 D48 -2.83705 -0.00006 0.00000 -0.04882 -0.04891 -2.88596 D49 1.26848 -0.00009 0.00000 -0.05766 -0.05725 1.21123 D50 -0.82669 0.00002 0.00000 -0.04114 -0.04114 -0.86783 D51 -1.71447 -0.00001 0.00000 -0.03205 -0.03209 -1.74656 D52 1.36147 -0.00002 0.00000 -0.02566 -0.02574 1.33574 D53 -0.08063 0.00001 0.00000 0.00015 0.00012 -0.08050 D54 2.99532 0.00000 0.00000 0.00654 0.00648 3.00180 D55 3.08502 0.00000 0.00000 -0.03065 -0.03041 3.05461 D56 -0.12222 0.00000 0.00000 -0.02426 -0.02406 -0.14628 D57 0.13712 0.00002 0.00000 0.00839 0.00846 0.14558 D58 2.00515 0.00002 0.00000 0.02654 0.02660 2.03174 D59 -0.29656 0.00000 0.00000 0.00153 0.00173 -0.29484 D60 -0.70173 0.00000 0.00000 -0.00476 -0.00419 -0.70592 D61 -1.82453 -0.00001 0.00000 0.03060 0.03072 -1.79381 D62 0.05348 -0.00002 0.00000 0.00901 0.00911 0.06260 D63 -1.55584 0.00001 0.00000 -0.03764 -0.03765 -1.59348 D64 0.31219 0.00002 0.00000 -0.01949 -0.01951 0.29268 D65 -1.98952 0.00000 0.00000 -0.04450 -0.04438 -2.03390 D66 -2.39468 -0.00001 0.00000 -0.05079 -0.05030 -2.44498 D67 2.76570 -0.00001 0.00000 -0.01543 -0.01539 2.75031 D68 -1.63947 -0.00002 0.00000 -0.03702 -0.03700 -1.67647 D69 1.56157 0.00002 0.00000 -0.00687 -0.00689 1.55468 D70 -2.85358 0.00002 0.00000 0.01128 0.01124 -2.84234 D71 1.12789 0.00000 0.00000 -0.01373 -0.01363 1.11427 D72 0.72273 0.00000 0.00000 -0.02003 -0.01954 0.70319 D73 -0.40007 0.00000 0.00000 0.01534 0.01536 -0.38471 D74 1.47794 -0.00002 0.00000 -0.00626 -0.00624 1.47170 D75 -0.19229 -0.00003 0.00000 0.01994 0.01992 -0.17238 D76 3.13376 -0.00001 0.00000 -0.00894 -0.00893 3.12483 D77 3.01564 -0.00002 0.00000 0.01352 0.01353 3.02917 D78 0.05851 0.00000 0.00000 -0.01536 -0.01532 0.04318 D79 0.36208 0.00002 0.00000 -0.03031 -0.03021 0.33187 D80 -1.63497 0.00001 0.00000 -0.03799 -0.03796 -1.67293 D81 2.54142 -0.00001 0.00000 -0.03543 -0.03533 2.50609 D82 -2.95933 0.00001 0.00000 -0.00198 -0.00193 -2.96126 D83 1.32681 0.00000 0.00000 -0.00966 -0.00969 1.31712 D84 -0.77999 -0.00002 0.00000 -0.00710 -0.00706 -0.78704 D85 1.54577 -0.00005 0.00000 0.03217 0.03197 1.57774 D86 -0.40143 -0.00002 0.00000 0.02935 0.02924 -0.37219 D87 1.29434 -0.00001 0.00000 0.03188 0.03141 1.32575 D88 1.38551 0.00004 0.00000 0.08169 0.08270 1.46822 D89 -2.86451 0.00001 0.00000 0.02419 0.02435 -2.84016 D90 2.00167 -0.00001 0.00000 0.02850 0.02846 2.03013 D91 -2.72963 -0.00001 0.00000 0.04172 0.04149 -2.68813 D92 1.60636 0.00001 0.00000 0.03890 0.03876 1.64512 D93 -2.98105 0.00002 0.00000 0.04143 0.04093 -2.94012 D94 -2.88988 0.00008 0.00000 0.09124 0.09222 -2.79765 D95 -0.85671 0.00004 0.00000 0.03374 0.03387 -0.82285 D96 -2.27372 0.00002 0.00000 0.03805 0.03798 -2.23574 D97 -0.63752 -0.00001 0.00000 0.04110 0.04085 -0.59668 D98 -2.58472 0.00002 0.00000 0.03828 0.03811 -2.54661 D99 -0.88895 0.00003 0.00000 0.04082 0.04029 -0.84867 D100 -0.79777 0.00008 0.00000 0.09062 0.09158 -0.70620 D101 1.23539 0.00005 0.00000 0.03313 0.03322 1.26861 D102 -0.18162 0.00003 0.00000 0.03743 0.03734 -0.14428 D103 0.61188 -0.00001 0.00000 -0.02778 -0.02751 0.58437 D104 3.14054 0.00008 0.00000 -0.02819 -0.02844 3.11210 D105 -1.25103 -0.00004 0.00000 -0.03161 -0.03063 -1.28165 D106 1.27763 0.00004 0.00000 -0.03203 -0.03156 1.24607 D107 2.72230 -0.00004 0.00000 -0.02515 -0.02470 2.69760 D108 -1.03223 0.00004 0.00000 -0.02557 -0.02563 -1.05786 D109 -2.21087 -0.00002 0.00000 -0.01981 -0.01959 -2.23046 D110 0.31779 0.00006 0.00000 -0.02023 -0.02052 0.29726 D111 -0.08098 -0.00001 0.00000 0.00203 0.00203 -0.07895 D112 3.00092 -0.00001 0.00000 -0.00821 -0.00816 2.99276 D113 3.05532 0.00000 0.00000 0.04129 0.04129 3.09661 D114 -0.14596 0.00001 0.00000 0.03105 0.03110 -0.11487 Item Value Threshold Converged? Maximum Force 0.000333 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.124388 0.001800 NO RMS Displacement 0.024476 0.001200 NO Predicted change in Energy=-7.500930D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.836668 0.982836 -0.297156 2 6 0 0.911965 -1.080894 0.306198 3 6 0 -0.755710 0.390662 -1.297295 4 6 0 -1.514992 1.177882 -0.382421 5 6 0 -2.031440 0.382750 0.602840 6 6 0 -1.814048 -1.059407 0.229902 7 6 0 -0.706216 -0.939044 -0.812348 8 1 0 -0.303855 0.756405 -2.208412 9 6 0 0.767244 -0.158385 1.372237 10 6 0 1.282174 1.098699 0.951624 11 1 0 0.311310 -0.361956 2.333215 12 1 0 1.183402 2.023279 1.512324 13 6 0 1.944203 -0.477716 -0.640574 14 1 0 1.803448 -0.725549 -1.697305 15 1 0 2.940614 -0.859313 -0.357554 16 1 0 -0.509566 -1.769744 -1.484105 17 1 0 0.902646 -2.154784 0.484749 18 1 0 2.298273 1.779931 -0.869294 19 1 0 -2.719469 -1.457617 -0.259671 20 1 0 -1.586274 -1.723331 1.069649 21 1 0 -1.613108 2.258055 -0.434954 22 1 0 -2.636832 0.710386 1.440702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.340533 0.000000 3 C 2.841016 2.741862 0.000000 4 C 3.358413 3.386205 1.425910 0.000000 5 C 4.016510 3.300588 2.288682 1.367367 0.000000 6 C 4.216192 2.727164 2.356929 2.338768 1.505376 7 C 3.228824 1.972251 1.416243 2.306585 2.346511 8 H 2.878543 3.343224 1.080774 2.231308 3.320738 9 C 2.287559 1.417182 3.122058 3.173805 2.952529 10 C 1.371255 2.303097 3.116396 3.100014 3.407972 11 H 3.324761 2.233037 3.858182 3.616789 3.006204 12 H 2.187119 3.341303 3.784118 3.403834 3.722057 13 C 1.504232 1.525030 2.911167 3.843655 4.253495 14 H 2.209096 2.221494 2.820500 4.045246 4.607099 15 H 2.148455 2.145946 4.013522 4.899307 5.214057 16 H 3.806620 2.387561 2.182393 3.303496 3.362242 17 H 3.365774 1.088672 3.522090 4.207567 3.880964 18 H 1.084335 3.389388 3.382316 3.891080 4.781811 19 H 5.168713 3.694514 2.889489 2.900290 2.145753 20 H 4.572530 2.690126 3.280432 3.245093 2.202648 21 H 3.680506 4.251339 2.228435 1.085892 2.183756 22 H 4.806930 4.133973 3.337285 2.191085 1.084369 6 7 8 9 10 6 C 0.000000 7 C 1.525799 0.000000 8 H 3.394588 2.232809 0.000000 9 C 2.963078 2.748258 3.847744 0.000000 10 C 3.842511 3.349282 3.552250 1.422086 0.000000 11 H 3.070424 3.356033 4.717577 1.082957 2.232685 12 H 4.486899 4.213088 4.202473 2.225414 1.085812 13 C 3.901351 2.695747 3.005817 2.353425 2.336335 14 H 4.112403 2.669670 2.626432 3.288994 3.258287 15 H 4.794992 3.675944 4.069742 2.864788 2.880656 16 H 2.268055 1.086274 2.635974 3.519291 4.167861 17 H 2.940276 2.397690 4.145332 2.188967 3.308650 18 H 5.116762 4.052533 3.100309 3.335503 2.193691 19 H 1.103649 2.151175 3.812436 4.063039 4.900523 20 H 1.094464 2.220703 4.305737 2.842474 4.025639 21 H 3.389390 3.344596 2.667255 3.843332 3.413117 22 H 2.296775 3.394721 4.331389 3.513855 3.968449 11 12 13 14 15 11 H 0.000000 12 H 2.669036 0.000000 13 C 3.394578 3.386556 0.000000 14 H 4.313208 4.271092 1.094493 0.000000 15 H 3.794843 3.859218 1.103880 1.762377 0.000000 16 H 4.150618 5.121693 2.898596 2.546728 3.741890 17 H 2.642108 4.311721 2.272388 2.759622 2.557544 18 H 4.334947 2.640882 2.296660 2.684750 2.764071 19 H 4.136320 5.521684 4.780703 4.802029 5.692458 20 H 2.655327 4.680187 4.115906 4.487963 4.824536 21 H 4.269731 3.415769 4.492348 4.708320 5.519090 22 H 3.261600 4.040174 5.170026 5.623618 6.066760 16 17 18 19 20 16 H 0.000000 17 H 2.453362 0.000000 18 H 4.567509 4.388985 0.000000 19 H 2.545650 3.762966 6.002590 0.000000 20 H 2.771844 2.592871 5.578714 1.766869 0.000000 21 H 4.306006 5.162172 3.964361 3.880848 4.256288 22 H 4.385294 4.653057 5.552951 2.756507 2.676626 21 22 21 H 0.000000 22 H 2.638442 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] Deg. of freedom 60 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 1.911995 0.735421 -0.489318 2 6 0 0.829180 -1.073616 0.527045 3 6 0 -0.738304 0.173984 -1.344931 4 6 0 -1.412664 1.194301 -0.611847 5 6 0 -1.975936 0.665663 0.516409 6 6 0 -1.886447 -0.835533 0.448879 7 6 0 -0.791316 -1.026963 -0.596160 8 1 0 -0.273912 0.304750 -2.312047 9 6 0 0.781146 0.057174 1.379930 10 6 0 1.391611 1.152334 0.708899 11 1 0 0.327125 0.095107 2.362387 12 1 0 1.380463 2.177381 1.066869 13 6 0 1.891021 -0.768262 -0.524130 14 1 0 1.711123 -1.214998 -1.506972 15 1 0 2.857008 -1.167233 -0.168824 16 1 0 -0.676801 -1.991663 -1.082196 17 1 0 0.733432 -2.083096 0.923262 18 1 0 2.428202 1.355544 -1.213720 19 1 0 -2.830595 -1.247030 0.052276 20 1 0 -1.699872 -1.329712 1.407435 21 1 0 -1.421171 2.244977 -0.886016 22 1 0 -2.536723 1.208952 1.268880 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3868048 1.2966257 1.2382653 Standard basis: 6-31G(d) (6D, 7F) There are 174 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 174 basis functions, 328 primitive gaussians, 174 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 518.5974078765 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -388.171173771 A.U. after 16 cycles Convg = 0.7701D-08 -V/T = 2.0099 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 0.000808028 0.000142039 0.000551321 2 6 0.000152143 -0.000101312 0.000515856 3 6 -0.000617091 -0.000202388 0.001018023 4 6 -0.000379169 0.000002365 0.000621469 5 6 -0.000202041 0.000350747 -0.000330836 6 6 0.000455113 0.000255840 0.000458830 7 6 -0.000520942 0.000671536 0.000044933 8 1 0.000366856 -0.000021380 -0.001283625 9 6 0.000116523 -0.000207057 -0.000957287 10 6 -0.000345014 -0.000247850 0.000151901 11 1 -0.000080415 0.000062675 -0.000055453 12 1 0.000006327 -0.000009944 -0.000020853 13 6 -0.000048244 -0.001419482 -0.000688221 14 1 -0.000509541 0.000513295 -0.000023335 15 1 0.000277011 0.000927532 0.000501806 16 1 0.000298498 -0.001008938 -0.000696682 17 1 0.000183340 0.000374004 0.000247576 18 1 0.000078791 -0.000071893 0.000059271 19 1 -0.000015337 0.000188821 0.000016555 20 1 -0.000076492 -0.000174006 -0.000101280 21 1 0.000022217 -0.000025826 -0.000015242 22 1 0.000029440 0.000001221 -0.000014726 ------------------------------------------------------------------- Cartesian Forces: Max 0.001419482 RMS 0.000458078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001063920 RMS 0.000167444 Search for a saddle point. Step number 10 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01128 0.00082 0.00267 0.00505 0.00545 Eigenvalues --- 0.00644 0.00881 0.00984 0.01060 0.01111 Eigenvalues --- 0.01205 0.01361 0.01432 0.01805 0.02040 Eigenvalues --- 0.02478 0.02778 0.02845 0.03017 0.03211 Eigenvalues --- 0.03651 0.03712 0.04102 0.04434 0.04777 Eigenvalues --- 0.05421 0.05760 0.06364 0.07010 0.07479 Eigenvalues --- 0.07887 0.10143 0.10404 0.11011 0.11108 Eigenvalues --- 0.11401 0.11862 0.14602 0.19301 0.21623 Eigenvalues --- 0.23631 0.25021 0.28365 0.29769 0.30222 Eigenvalues --- 0.31912 0.32175 0.34497 0.34801 0.34886 Eigenvalues --- 0.37009 0.37500 0.39372 0.39811 0.39952 Eigenvalues --- 0.40014 0.40492 0.40591 0.47227 0.56056 Eigenvectors required to have negative eigenvalues: R6 R24 R9 R21 R1 1 0.50367 0.29746 0.27787 0.22397 0.18660 D50 D49 D61 D40 D67 1 -0.17034 -0.15431 0.13817 0.13634 0.12970 RFO step: Lambda0=8.780493946D-06 Lambda=-1.30135134D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01396923 RMS(Int)= 0.00019952 Iteration 2 RMS(Cart)= 0.00018838 RMS(Int)= 0.00009049 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00009049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.36874 0.00011 0.00000 0.09191 0.09182 5.46056 R2 5.43966 0.00035 0.00000 0.11776 0.11777 5.55743 R3 2.59130 -0.00006 0.00000 -0.00325 -0.00317 2.58812 R4 2.84259 -0.00006 0.00000 0.00217 0.00214 2.84473 R5 2.04910 -0.00005 0.00000 -0.00007 -0.00007 2.04902 R6 3.72701 -0.00001 0.00000 -0.01658 -0.01654 3.71048 R7 2.67809 -0.00072 0.00000 0.00112 0.00114 2.67923 R8 2.88189 -0.00011 0.00000 0.00164 0.00159 2.88348 R9 4.51184 0.00029 0.00000 0.00193 0.00193 4.51377 R10 2.05729 -0.00039 0.00000 -0.00083 -0.00077 2.05652 R11 2.69458 0.00047 0.00000 -0.00439 -0.00433 2.69025 R12 2.67631 -0.00015 0.00000 0.00296 0.00301 2.67932 R13 2.04237 0.00101 0.00000 0.00402 0.00390 2.04626 R14 2.58395 -0.00037 0.00000 0.00337 0.00327 2.58722 R15 2.05204 -0.00002 0.00000 -0.00014 -0.00014 2.05189 R16 2.84475 0.00016 0.00000 0.00010 -0.00003 2.84472 R17 2.04916 -0.00003 0.00000 -0.00012 -0.00012 2.04904 R18 2.88334 0.00011 0.00000 0.00030 0.00034 2.88369 R19 2.08559 -0.00006 0.00000 0.00015 0.00015 2.08574 R20 2.06824 0.00001 0.00000 -0.00026 -0.00026 2.06798 R21 5.09422 0.00002 0.00000 0.02143 0.02128 5.11550 R22 5.04495 0.00002 0.00000 0.01870 0.01892 5.06387 R23 2.05276 0.00106 0.00000 0.00412 0.00407 2.05682 R24 4.53098 0.00009 0.00000 -0.01374 -0.01379 4.51719 R25 2.68735 -0.00024 0.00000 0.00125 0.00141 2.68876 R26 2.04649 -0.00003 0.00000 -0.00032 -0.00032 2.04617 R27 2.05189 -0.00002 0.00000 -0.00001 -0.00001 2.05187 R28 2.06829 0.00006 0.00000 -0.00032 -0.00025 2.06804 R29 2.08603 0.00006 0.00000 -0.00025 -0.00025 2.08578 A1 1.54002 -0.00020 0.00000 -0.01294 -0.01287 1.52714 A2 1.35152 0.00004 0.00000 -0.01698 -0.01697 1.33455 A3 1.93470 0.00004 0.00000 0.01483 0.01480 1.94950 A4 1.88664 0.00003 0.00000 -0.01830 -0.01819 1.86845 A5 1.39509 -0.00007 0.00000 -0.02138 -0.02135 1.37374 A6 1.59485 -0.00006 0.00000 0.02168 0.02156 1.61641 A7 1.89532 -0.00012 0.00000 0.00297 0.00274 1.89806 A8 2.20253 0.00013 0.00000 0.00090 0.00097 2.20350 A9 2.16864 0.00000 0.00000 -0.00135 -0.00129 2.16735 A10 1.87131 -0.00024 0.00000 -0.00237 -0.00233 1.86899 A11 1.85319 -0.00007 0.00000 0.00047 0.00034 1.85354 A12 2.33375 0.00000 0.00000 -0.00313 -0.00317 2.33059 A13 2.11515 -0.00009 0.00000 -0.00650 -0.00649 2.10866 A14 1.62241 0.00004 0.00000 0.01752 0.01756 1.63997 A15 2.09181 0.00015 0.00000 -0.00347 -0.00346 2.08835 A16 1.40330 0.00004 0.00000 -0.00083 -0.00086 1.40244 A17 1.71625 0.00003 0.00000 -0.02076 -0.02074 1.69552 A18 1.61408 -0.00007 0.00000 -0.01055 -0.01059 1.60349 A19 1.89363 0.00005 0.00000 0.00063 0.00055 1.89418 A20 2.18546 0.00034 0.00000 0.00432 0.00434 2.18980 A21 2.20407 -0.00039 0.00000 -0.00487 -0.00489 2.19918 A22 1.92026 0.00000 0.00000 -0.00096 -0.00088 1.91938 A23 2.17274 -0.00002 0.00000 0.00051 0.00047 2.17321 A24 2.18851 0.00002 0.00000 0.00024 0.00020 2.18871 A25 1.90079 -0.00002 0.00000 -0.00203 -0.00216 1.89863 A26 2.20423 0.00000 0.00000 -0.00056 -0.00056 2.20367 A27 2.16699 0.00003 0.00000 0.00033 0.00033 2.16733 A28 1.77063 0.00013 0.00000 -0.00188 -0.00182 1.76881 A29 1.91461 -0.00012 0.00000 -0.00384 -0.00389 1.91072 A30 2.00547 0.00003 0.00000 0.00504 0.00503 2.01051 A31 1.89769 -0.00003 0.00000 -0.00192 -0.00192 1.89577 A32 2.00519 -0.00003 0.00000 0.00146 0.00142 2.00661 A33 1.86734 0.00002 0.00000 0.00050 0.00052 1.86786 A34 1.86544 0.00011 0.00000 0.00372 0.00367 1.86911 A35 1.77485 -0.00001 0.00000 -0.00854 -0.00846 1.76639 A36 0.95507 -0.00003 0.00000 -0.00251 -0.00260 0.95248 A37 1.85729 -0.00012 0.00000 -0.00323 -0.00337 1.85392 A38 1.46611 0.00010 0.00000 0.00574 0.00572 1.47183 A39 1.41442 0.00007 0.00000 -0.00444 -0.00449 1.40993 A40 2.10897 0.00011 0.00000 -0.00057 -0.00064 2.10833 A41 2.32506 0.00001 0.00000 0.00494 0.00492 2.32998 A42 2.32380 -0.00009 0.00000 -0.01400 -0.01402 2.30978 A43 2.72703 -0.00006 0.00000 -0.01280 -0.01307 2.71396 A44 2.08695 0.00008 0.00000 0.00046 0.00061 2.08756 A45 1.64854 0.00000 0.00000 -0.00561 -0.00549 1.64305 A46 1.56308 -0.00007 0.00000 0.01190 0.01194 1.57502 A47 0.91799 -0.00006 0.00000 -0.00244 -0.00244 0.91554 A48 1.25137 -0.00003 0.00000 0.01874 0.01888 1.27025 A49 1.14734 -0.00002 0.00000 0.00276 0.00278 1.15012 A50 1.39522 -0.00007 0.00000 0.00562 0.00563 1.40084 A51 1.89226 0.00030 0.00000 0.00202 0.00199 1.89424 A52 2.19954 -0.00013 0.00000 -0.00033 -0.00042 2.19912 A53 2.19084 -0.00017 0.00000 -0.00101 -0.00109 2.18975 A54 1.91887 -0.00011 0.00000 0.00018 0.00025 1.91911 A55 2.18829 0.00005 0.00000 0.00039 0.00035 2.18864 A56 2.17370 0.00006 0.00000 -0.00019 -0.00023 2.17348 A57 1.76594 0.00006 0.00000 0.00181 0.00199 1.76793 A58 1.68145 -0.00005 0.00000 0.01654 0.01655 1.69800 A59 2.01650 -0.00007 0.00000 -0.00527 -0.00548 2.01101 A60 1.91946 -0.00035 0.00000 -0.00945 -0.00951 1.90995 A61 2.00732 -0.00004 0.00000 -0.00057 -0.00058 2.00674 A62 1.89133 0.00022 0.00000 0.00469 0.00463 1.89596 A63 2.57670 0.00039 0.00000 -0.01002 -0.01002 2.56668 A64 1.86017 0.00017 0.00000 0.00826 0.00839 1.86855 D1 0.55253 0.00010 0.00000 -0.00293 -0.00278 0.54975 D2 -1.35170 0.00006 0.00000 0.00023 0.00013 -1.35157 D3 2.46355 0.00003 0.00000 0.00522 0.00547 2.46902 D4 0.55932 -0.00002 0.00000 0.00838 0.00838 0.56770 D5 -1.68764 0.00004 0.00000 -0.00184 -0.00169 -1.68934 D6 2.69131 -0.00001 0.00000 0.00132 0.00121 2.69253 D7 1.13099 0.00003 0.00000 -0.01224 -0.01227 1.11873 D8 -1.94000 0.00004 0.00000 -0.01799 -0.01803 -1.95803 D9 1.28914 -0.00006 0.00000 -0.01753 -0.01743 1.27170 D10 -1.78185 -0.00005 0.00000 -0.02328 -0.02320 -1.80505 D11 -0.19747 0.00004 0.00000 0.01071 0.01074 -0.18673 D12 3.01473 0.00005 0.00000 0.00496 0.00497 3.01970 D13 3.13382 -0.00004 0.00000 -0.00329 -0.00327 3.13055 D14 0.06283 -0.00003 0.00000 -0.00904 -0.00904 0.05379 D15 -1.09413 0.00005 0.00000 0.00588 0.00590 -1.08822 D16 -0.28402 0.00003 0.00000 -0.00367 -0.00370 -0.28772 D17 1.08570 0.00000 0.00000 0.00345 0.00346 1.08916 D18 -3.09131 -0.00009 0.00000 0.00330 0.00334 -3.08797 D19 -1.47921 -0.00014 0.00000 0.01093 0.01083 -1.46838 D20 -0.66911 -0.00016 0.00000 0.00137 0.00123 -0.66788 D21 0.70061 -0.00019 0.00000 0.00849 0.00839 0.70901 D22 2.80679 -0.00028 0.00000 0.00834 0.00828 2.81506 D23 0.36822 -0.00012 0.00000 -0.01511 -0.01513 0.35308 D24 1.17833 -0.00015 0.00000 -0.02467 -0.02474 1.15359 D25 2.54805 -0.00017 0.00000 -0.01755 -0.01757 2.53047 D26 -1.62897 -0.00027 0.00000 -0.01770 -0.01769 -1.64666 D27 -2.95854 -0.00002 0.00000 -0.00117 -0.00119 -2.95972 D28 -2.14843 -0.00004 0.00000 -0.01072 -0.01079 -2.15922 D29 -0.77871 -0.00007 0.00000 -0.00360 -0.00363 -0.78233 D30 1.32747 -0.00017 0.00000 -0.00375 -0.00375 1.32372 D31 1.06465 -0.00005 0.00000 0.00784 0.00780 1.07244 D32 -0.87911 0.00005 0.00000 0.01360 0.01370 -0.86541 D33 2.20853 -0.00009 0.00000 -0.00338 -0.00358 2.20495 D34 -1.54016 -0.00004 0.00000 -0.02660 -0.02663 -1.56679 D35 1.56725 -0.00001 0.00000 -0.00546 -0.00547 1.56178 D36 0.31493 -0.00010 0.00000 -0.00899 -0.00902 0.30590 D37 -2.86085 -0.00008 0.00000 0.01216 0.01214 -2.84871 D38 -1.61529 -0.00009 0.00000 -0.03435 -0.03432 -1.64960 D39 1.49212 -0.00006 0.00000 -0.01321 -0.01316 1.47897 D40 2.78279 -0.00005 0.00000 -0.02218 -0.02219 2.76060 D41 -0.39298 -0.00002 0.00000 -0.00103 -0.00103 -0.39401 D42 -0.40723 0.00014 0.00000 0.01491 0.01488 -0.39235 D43 -2.59323 0.00020 0.00000 0.02050 0.02062 -2.57261 D44 1.61090 -0.00015 0.00000 0.00695 0.00691 1.61781 D45 1.98998 0.00013 0.00000 0.02010 0.02019 2.01017 D46 -0.19601 0.00019 0.00000 0.02569 0.02592 -0.17009 D47 -2.27507 -0.00016 0.00000 0.01214 0.01221 -2.26286 D48 -2.88596 0.00019 0.00000 0.02933 0.02930 -2.85666 D49 1.21123 0.00025 0.00000 0.03491 0.03504 1.24626 D50 -0.86783 -0.00009 0.00000 0.02137 0.02133 -0.84650 D51 -1.74656 0.00005 0.00000 0.01875 0.01873 -1.72783 D52 1.33574 0.00005 0.00000 0.01508 0.01505 1.35079 D53 -0.08050 -0.00001 0.00000 0.00032 0.00031 -0.08019 D54 3.00180 0.00000 0.00000 -0.00335 -0.00337 2.99843 D55 3.05461 -0.00002 0.00000 0.01341 0.01349 3.06810 D56 -0.14628 -0.00001 0.00000 0.00974 0.00981 -0.13647 D57 0.14558 -0.00004 0.00000 -0.00567 -0.00566 0.13992 D58 2.03174 -0.00006 0.00000 -0.01508 -0.01505 2.01669 D59 -0.29484 0.00002 0.00000 -0.00169 -0.00162 -0.29646 D60 -0.70592 0.00001 0.00000 0.00139 0.00157 -0.70435 D61 -1.79381 0.00005 0.00000 -0.01922 -0.01917 -1.81299 D62 0.06260 0.00007 0.00000 -0.00623 -0.00619 0.05641 D63 -1.59348 -0.00006 0.00000 0.01991 0.01989 -1.57359 D64 0.29268 -0.00008 0.00000 0.01050 0.01050 0.30318 D65 -2.03390 0.00000 0.00000 0.02389 0.02393 -2.00997 D66 -2.44498 0.00000 0.00000 0.02697 0.02712 -2.41786 D67 2.75031 0.00004 0.00000 0.00636 0.00638 2.75669 D68 -1.67647 0.00006 0.00000 0.01935 0.01936 -1.65711 D69 1.55468 -0.00005 0.00000 0.00660 0.00658 1.56126 D70 -2.84234 -0.00007 0.00000 -0.00281 -0.00281 -2.84515 D71 1.11427 0.00001 0.00000 0.01058 0.01061 1.12488 D72 0.70319 0.00001 0.00000 0.01366 0.01381 0.71699 D73 -0.38471 0.00005 0.00000 -0.00695 -0.00694 -0.39165 D74 1.47170 0.00006 0.00000 0.00604 0.00605 1.47775 D75 -0.17238 0.00007 0.00000 -0.01135 -0.01136 -0.18373 D76 3.12483 0.00000 0.00000 0.00425 0.00426 3.12909 D77 3.02917 0.00006 0.00000 -0.00765 -0.00765 3.02152 D78 0.04318 0.00000 0.00000 0.00796 0.00797 0.05115 D79 0.33187 -0.00008 0.00000 0.01688 0.01692 0.34879 D80 -1.67293 -0.00006 0.00000 0.02146 0.02147 -1.65146 D81 2.50609 -0.00001 0.00000 0.02022 0.02025 2.52634 D82 -2.96126 -0.00002 0.00000 0.00159 0.00161 -2.95966 D83 1.31712 0.00000 0.00000 0.00617 0.00616 1.32328 D84 -0.78704 0.00005 0.00000 0.00493 0.00495 -0.78210 D85 1.57774 0.00017 0.00000 -0.01641 -0.01648 1.56126 D86 -0.37219 0.00009 0.00000 -0.01598 -0.01602 -0.38821 D87 1.32575 0.00007 0.00000 -0.01678 -0.01693 1.30882 D88 1.46822 -0.00008 0.00000 -0.04759 -0.04726 1.42096 D89 -2.84016 -0.00003 0.00000 -0.01144 -0.01139 -2.85155 D90 2.03013 0.00005 0.00000 -0.01475 -0.01477 2.01536 D91 -2.68813 0.00008 0.00000 -0.02237 -0.02244 -2.71057 D92 1.64512 0.00000 0.00000 -0.02194 -0.02198 1.62314 D93 -2.94012 -0.00002 0.00000 -0.02273 -0.02289 -2.96301 D94 -2.79765 -0.00017 0.00000 -0.05354 -0.05322 -2.85088 D95 -0.82285 -0.00012 0.00000 -0.01740 -0.01735 -0.84020 D96 -2.23574 -0.00004 0.00000 -0.02070 -0.02073 -2.25647 D97 -0.59668 0.00006 0.00000 -0.02216 -0.02224 -0.61892 D98 -2.54661 -0.00002 0.00000 -0.02173 -0.02178 -2.56839 D99 -0.84867 -0.00004 0.00000 -0.02252 -0.02269 -0.87136 D100 -0.70620 -0.00019 0.00000 -0.05333 -0.05303 -0.75922 D101 1.26861 -0.00014 0.00000 -0.01719 -0.01716 1.25145 D102 -0.14428 -0.00006 0.00000 -0.02050 -0.02053 -0.16481 D103 0.58437 -0.00001 0.00000 0.01601 0.01610 0.60047 D104 3.11210 -0.00029 0.00000 0.01058 0.01054 3.12264 D105 -1.28165 0.00008 0.00000 0.01749 0.01780 -1.26385 D106 1.24607 -0.00020 0.00000 0.01207 0.01225 1.25832 D107 2.69760 0.00010 0.00000 0.01350 0.01365 2.71125 D108 -1.05786 -0.00018 0.00000 0.00807 0.00809 -1.04977 D109 -2.23046 0.00005 0.00000 0.01095 0.01103 -2.21943 D110 0.29726 -0.00022 0.00000 0.00552 0.00547 0.30274 D111 -0.07895 0.00004 0.00000 -0.00109 -0.00108 -0.08003 D112 2.99276 0.00002 0.00000 0.00463 0.00466 2.99741 D113 3.09661 0.00001 0.00000 -0.02211 -0.02211 3.07450 D114 -0.11487 0.00000 0.00000 -0.01639 -0.01638 -0.13124 Item Value Threshold Converged? Maximum Force 0.001064 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.070392 0.001800 NO RMS Displacement 0.013982 0.001200 NO Predicted change in Energy=-6.458182D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.855794 0.987736 -0.280576 2 6 0 0.901543 -1.074496 0.294581 3 6 0 -0.773685 0.378988 -1.312602 4 6 0 -1.513793 1.171611 -0.390282 5 6 0 -2.008225 0.382236 0.613140 6 6 0 -1.808644 -1.061640 0.236970 7 6 0 -0.711612 -0.948211 -0.817674 8 1 0 -0.329120 0.736574 -2.232944 9 6 0 0.745315 -0.153443 1.361057 10 6 0 1.278300 1.102071 0.956019 11 1 0 0.286558 -0.361405 2.319559 12 1 0 1.179779 2.023807 1.521411 13 6 0 1.947089 -0.471493 -0.638965 14 1 0 1.806608 -0.700840 -1.699759 15 1 0 2.940376 -0.858455 -0.352786 16 1 0 -0.521297 -1.784540 -1.487751 17 1 0 0.899229 -2.146965 0.479302 18 1 0 2.332300 1.783790 -0.841771 19 1 0 -2.723590 -1.445906 -0.246176 20 1 0 -1.580469 -1.732938 1.070545 21 1 0 -1.612437 2.251409 -0.447729 22 1 0 -2.599582 0.715255 1.458781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.343971 0.000000 3 C 2.889604 2.738985 0.000000 4 C 3.376383 3.368661 1.423617 0.000000 5 C 4.011982 3.269601 2.287483 1.369099 0.000000 6 C 4.230355 2.710830 2.355360 2.338331 1.505362 7 C 3.260052 1.963499 1.417838 2.306470 2.344893 8 H 2.940863 3.344082 1.082837 2.233408 3.323423 9 C 2.287010 1.417786 3.120784 3.150639 2.903155 10 C 1.369576 2.305838 3.143267 3.100507 3.381859 11 H 3.323159 2.233214 3.855501 3.596476 2.954809 12 H 2.185770 3.343951 3.814850 3.411178 3.699065 13 C 1.505367 1.525872 2.929115 3.839185 4.235696 14 H 2.206307 2.221746 2.823798 4.030617 4.590807 15 H 2.142418 2.150023 4.030727 4.895120 5.192396 16 H 3.846212 2.388585 2.185230 3.305800 3.364464 17 H 3.364340 1.088264 3.519943 4.194258 3.855912 18 H 1.084297 3.392368 3.441263 3.920591 4.787617 19 H 5.185996 3.684012 2.875697 2.887174 2.142960 20 H 4.586447 2.682545 3.284893 3.251902 2.205936 21 H 3.695056 4.234709 2.226538 1.085816 2.185384 22 H 4.790613 4.100786 3.335796 2.192312 1.084303 6 7 8 9 10 6 C 0.000000 7 C 1.525981 0.000000 8 H 3.394560 2.233336 0.000000 9 C 2.934468 2.738825 3.855306 0.000000 10 C 3.837695 3.362945 3.589829 1.422830 0.000000 11 H 3.036014 3.344087 4.723336 1.082789 2.232612 12 H 4.483352 4.228661 4.246048 2.225959 1.085804 13 C 3.901418 2.707007 3.030070 2.354890 2.338238 14 H 4.117177 2.679683 2.629027 3.285512 3.253115 15 H 4.789811 3.682553 4.094962 2.872733 2.884290 16 H 2.270354 1.088425 2.635955 3.518592 4.188446 17 H 2.927326 2.390391 4.144867 2.185249 3.305630 18 H 5.138830 4.090209 3.180437 3.335243 2.192648 19 H 1.103728 2.149968 3.800520 4.035710 4.894138 20 H 1.094328 2.221729 4.310151 2.826388 4.027772 21 H 3.388747 3.344535 2.669948 3.822829 3.412894 22 H 2.296903 3.393199 4.334084 3.457241 3.929422 11 12 13 14 15 11 H 0.000000 12 H 2.669105 0.000000 13 C 3.394458 3.388585 0.000000 14 H 4.310533 4.265273 1.094358 0.000000 15 H 3.798847 3.862609 1.103747 1.767656 0.000000 16 H 4.144099 5.143172 2.921892 2.576528 3.758850 17 H 2.636312 4.308137 2.270624 2.768198 2.553216 18 H 4.333697 2.640178 2.296916 2.680650 2.755054 19 H 4.101236 5.513580 4.787379 4.815675 5.695347 20 H 2.631906 4.683522 4.117927 4.495787 4.819609 21 H 4.253336 3.424294 4.485643 4.687561 5.514379 22 H 3.198427 3.999975 5.145981 5.603233 6.037340 16 17 18 19 20 16 H 0.000000 17 H 2.453272 0.000000 18 H 4.614464 4.387455 0.000000 19 H 2.550740 3.760668 6.028905 0.000000 20 H 2.769366 2.582613 5.597686 1.767164 0.000000 21 H 4.308262 5.149132 3.991852 3.865932 4.263942 22 H 4.387516 4.625296 5.545968 2.755518 2.680106 21 22 21 H 0.000000 22 H 2.639887 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] Deg. of freedom 60 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 1.938217 0.709519 -0.499008 2 6 0 0.811081 -1.056303 0.552486 3 6 0 -0.755772 0.119636 -1.361717 4 6 0 -1.401979 1.175791 -0.659123 5 6 0 -1.946536 0.699663 0.503284 6 6 0 -1.887200 -0.804428 0.485902 7 6 0 -0.805459 -1.050087 -0.562004 8 1 0 -0.298676 0.203076 -2.339795 9 6 0 0.760783 0.103947 1.365756 10 6 0 1.398148 1.170335 0.672193 11 1 0 0.303983 0.175569 2.344855 12 1 0 1.395460 2.205762 0.999079 13 6 0 1.888691 -0.795029 -0.495741 14 1 0 1.706897 -1.257762 -1.470651 15 1 0 2.847928 -1.193203 -0.122137 16 1 0 -0.705643 -2.036648 -1.010783 17 1 0 0.714434 -2.048196 0.989665 18 1 0 2.474280 1.299761 -1.233822 19 1 0 -2.842802 -1.206056 0.106778 20 1 0 -1.704883 -1.274683 1.457074 21 1 0 -1.402661 2.214704 -0.974807 22 1 0 -2.488155 1.279404 1.242381 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3858658 1.2979642 1.2400267 Standard basis: 6-31G(d) (6D, 7F) There are 174 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 174 basis functions, 328 primitive gaussians, 174 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 518.6934488272 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -388.171241064 A.U. after 13 cycles Convg = 0.5344D-08 -V/T = 2.0099 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 0.000035534 0.000000157 -0.000008861 2 6 0.000016886 0.000072955 0.000014179 3 6 -0.000057114 -0.000052162 -0.000079812 4 6 0.000007244 -0.000092643 0.000026609 5 6 0.000014845 0.000005458 -0.000040290 6 6 0.000015547 0.000062681 -0.000008479 7 6 -0.000003152 -0.000051322 -0.000077040 8 1 -0.000025911 -0.000012185 0.000063150 9 6 0.000047716 -0.000085202 0.000077296 10 6 0.000036268 0.000022134 -0.000064095 11 1 -0.000023233 0.000000963 -0.000004719 12 1 0.000003608 0.000000602 -0.000003212 13 6 -0.000041236 0.000111806 0.000038968 14 1 0.000035758 0.000011646 0.000046637 15 1 -0.000025418 -0.000054539 -0.000012886 16 1 -0.000001896 0.000075822 0.000057699 17 1 -0.000032797 -0.000023500 -0.000011509 18 1 -0.000001112 -0.000000890 -0.000005684 19 1 -0.000000354 0.000003634 -0.000011427 20 1 -0.000003231 0.000009875 -0.000003704 21 1 -0.000006640 -0.000003240 0.000001980 22 1 0.000008687 -0.000002050 0.000005199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111806 RMS 0.000039841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000087513 RMS 0.000016300 Search for a saddle point. Step number 11 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01170 0.00081 0.00293 0.00507 0.00518 Eigenvalues --- 0.00587 0.00878 0.00986 0.01059 0.01118 Eigenvalues --- 0.01206 0.01362 0.01432 0.01876 0.02048 Eigenvalues --- 0.02473 0.02776 0.02844 0.03014 0.03239 Eigenvalues --- 0.03656 0.03710 0.04094 0.04438 0.04767 Eigenvalues --- 0.05413 0.05743 0.06362 0.06984 0.07452 Eigenvalues --- 0.07888 0.10114 0.10378 0.10982 0.11102 Eigenvalues --- 0.11358 0.11843 0.14580 0.19258 0.21600 Eigenvalues --- 0.23598 0.25007 0.28343 0.29769 0.30152 Eigenvalues --- 0.31899 0.32172 0.34495 0.34801 0.34886 Eigenvalues --- 0.37008 0.37479 0.39349 0.39810 0.39951 Eigenvalues --- 0.40013 0.40490 0.40572 0.47195 0.56036 Eigenvectors required to have negative eigenvalues: R6 R24 R9 R21 R1 1 0.50437 0.29264 0.28606 0.22472 0.18069 D50 D49 D40 D61 D41 1 -0.16911 -0.15281 0.13689 0.13641 0.12630 RFO step: Lambda0=8.126891252D-08 Lambda=-1.90125648D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00229550 RMS(Int)= 0.00000625 Iteration 2 RMS(Cart)= 0.00000516 RMS(Int)= 0.00000282 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.46056 0.00005 0.00000 0.01796 0.01796 5.47852 R2 5.55743 0.00001 0.00000 0.01690 0.01690 5.57433 R3 2.58812 -0.00003 0.00000 -0.00067 -0.00067 2.58745 R4 2.84473 -0.00005 0.00000 -0.00031 -0.00032 2.84441 R5 2.04902 0.00000 0.00000 0.00000 0.00000 2.04903 R6 3.71048 0.00003 0.00000 -0.00268 -0.00267 3.70780 R7 2.67923 -0.00002 0.00000 0.00032 0.00032 2.67955 R8 2.88348 0.00000 0.00000 0.00025 0.00025 2.88373 R9 4.51377 -0.00002 0.00000 -0.00039 -0.00039 4.51338 R10 2.05652 0.00002 0.00000 0.00011 0.00011 2.05663 R11 2.69025 -0.00003 0.00000 -0.00106 -0.00106 2.68919 R12 2.67932 -0.00007 0.00000 0.00012 0.00012 2.67945 R13 2.04626 -0.00005 0.00000 -0.00023 -0.00024 2.04603 R14 2.58722 -0.00006 0.00000 0.00058 0.00058 2.58780 R15 2.05189 0.00000 0.00000 -0.00001 -0.00001 2.05189 R16 2.84472 -0.00005 0.00000 -0.00028 -0.00029 2.84443 R17 2.04904 0.00000 0.00000 -0.00001 -0.00001 2.04902 R18 2.88369 -0.00003 0.00000 -0.00013 -0.00013 2.88356 R19 2.08574 0.00000 0.00000 0.00003 0.00003 2.08578 R20 2.06798 -0.00001 0.00000 -0.00005 -0.00005 2.06793 R21 5.11550 0.00000 0.00000 0.00343 0.00343 5.11893 R22 5.06387 -0.00002 0.00000 0.00338 0.00338 5.06725 R23 2.05682 -0.00009 0.00000 -0.00032 -0.00033 2.05650 R24 4.51719 0.00000 0.00000 -0.00507 -0.00507 4.51211 R25 2.68876 0.00005 0.00000 0.00094 0.00094 2.68970 R26 2.04617 0.00001 0.00000 -0.00006 -0.00006 2.04612 R27 2.05187 0.00000 0.00000 0.00002 0.00002 2.05190 R28 2.06804 -0.00004 0.00000 -0.00012 -0.00012 2.06792 R29 2.08578 -0.00001 0.00000 -0.00001 -0.00001 2.08577 A1 1.52714 0.00001 0.00000 -0.00225 -0.00225 1.52490 A2 1.33455 -0.00001 0.00000 -0.00322 -0.00322 1.33133 A3 1.94950 0.00001 0.00000 0.00219 0.00219 1.95169 A4 1.86845 0.00000 0.00000 -0.00356 -0.00356 1.86489 A5 1.37374 -0.00001 0.00000 -0.00310 -0.00310 1.37064 A6 1.61641 0.00001 0.00000 0.00307 0.00307 1.61948 A7 1.89806 0.00000 0.00000 0.00023 0.00023 1.89829 A8 2.20350 0.00000 0.00000 0.00021 0.00021 2.20371 A9 2.16735 0.00001 0.00000 0.00008 0.00008 2.16743 A10 1.86899 0.00003 0.00000 0.00097 0.00097 1.86996 A11 1.85354 0.00001 0.00000 -0.00009 -0.00009 1.85345 A12 2.33059 0.00001 0.00000 0.00075 0.00075 2.33134 A13 2.10866 -0.00001 0.00000 -0.00045 -0.00045 2.10821 A14 1.63997 -0.00001 0.00000 0.00230 0.00230 1.64227 A15 2.08835 0.00000 0.00000 -0.00064 -0.00063 2.08771 A16 1.40244 -0.00001 0.00000 -0.00147 -0.00148 1.40097 A17 1.69552 0.00001 0.00000 -0.00326 -0.00326 1.69225 A18 1.60349 0.00000 0.00000 -0.00206 -0.00206 1.60143 A19 1.89418 -0.00001 0.00000 -0.00010 -0.00010 1.89408 A20 2.18980 -0.00001 0.00000 -0.00009 -0.00009 2.18971 A21 2.19918 0.00002 0.00000 0.00015 0.00014 2.19932 A22 1.91938 0.00002 0.00000 -0.00005 -0.00005 1.91933 A23 2.17321 0.00000 0.00000 0.00018 0.00018 2.17339 A24 2.18871 -0.00002 0.00000 -0.00016 -0.00016 2.18855 A25 1.89863 -0.00002 0.00000 -0.00050 -0.00050 1.89813 A26 2.20367 0.00001 0.00000 -0.00001 -0.00001 2.20366 A27 2.16733 0.00001 0.00000 0.00010 0.00010 2.16743 A28 1.76881 0.00000 0.00000 -0.00045 -0.00044 1.76836 A29 1.91072 0.00000 0.00000 -0.00002 -0.00002 1.91070 A30 2.01051 -0.00001 0.00000 0.00021 0.00021 2.01072 A31 1.89577 0.00000 0.00000 -0.00020 -0.00020 1.89557 A32 2.00661 0.00000 0.00000 0.00014 0.00014 2.00675 A33 1.86786 0.00000 0.00000 0.00025 0.00025 1.86811 A34 1.86911 0.00000 0.00000 0.00057 0.00056 1.86968 A35 1.76639 0.00000 0.00000 -0.00174 -0.00174 1.76465 A36 0.95248 0.00000 0.00000 -0.00048 -0.00048 0.95200 A37 1.85392 0.00000 0.00000 -0.00048 -0.00048 1.85344 A38 1.47183 0.00000 0.00000 0.00147 0.00147 1.47330 A39 1.40993 0.00000 0.00000 0.00028 0.00028 1.41020 A40 2.10833 -0.00001 0.00000 -0.00009 -0.00009 2.10824 A41 2.32998 0.00001 0.00000 0.00133 0.00133 2.33132 A42 2.30978 0.00000 0.00000 -0.00233 -0.00233 2.30745 A43 2.71396 -0.00001 0.00000 -0.00240 -0.00240 2.71155 A44 2.08756 0.00000 0.00000 0.00034 0.00034 2.08791 A45 1.64305 0.00000 0.00000 -0.00164 -0.00164 1.64141 A46 1.57502 0.00000 0.00000 0.00113 0.00113 1.57615 A47 0.91554 0.00000 0.00000 -0.00016 -0.00016 0.91538 A48 1.27025 0.00000 0.00000 0.00199 0.00199 1.27224 A49 1.15012 0.00000 0.00000 0.00042 0.00042 1.15054 A50 1.40084 0.00000 0.00000 0.00072 0.00072 1.40156 A51 1.89424 -0.00004 0.00000 -0.00016 -0.00016 1.89408 A52 2.19912 0.00001 0.00000 0.00015 0.00015 2.19927 A53 2.18975 0.00002 0.00000 0.00005 0.00005 2.18979 A54 1.91911 0.00002 0.00000 0.00031 0.00031 1.91942 A55 2.18864 -0.00001 0.00000 -0.00005 -0.00006 2.18858 A56 2.17348 -0.00001 0.00000 -0.00019 -0.00019 2.17329 A57 1.76793 0.00001 0.00000 0.00072 0.00072 1.76866 A58 1.69800 0.00002 0.00000 0.00362 0.00362 1.70162 A59 2.01101 -0.00001 0.00000 -0.00029 -0.00029 2.01072 A60 1.90995 0.00002 0.00000 0.00104 0.00104 1.91100 A61 2.00674 0.00001 0.00000 0.00000 0.00000 2.00674 A62 1.89596 -0.00003 0.00000 -0.00059 -0.00059 1.89537 A63 2.56668 -0.00003 0.00000 -0.00455 -0.00455 2.56213 A64 1.86855 0.00000 0.00000 -0.00077 -0.00078 1.86778 D1 0.54975 -0.00001 0.00000 -0.00167 -0.00167 0.54808 D2 -1.35157 0.00000 0.00000 -0.00103 -0.00103 -1.35261 D3 2.46902 -0.00002 0.00000 -0.00039 -0.00038 2.46864 D4 0.56770 0.00000 0.00000 0.00026 0.00026 0.56796 D5 -1.68934 -0.00002 0.00000 -0.00141 -0.00141 -1.69075 D6 2.69253 0.00000 0.00000 -0.00077 -0.00077 2.69176 D7 1.11873 -0.00001 0.00000 -0.00220 -0.00220 1.11653 D8 -1.95803 -0.00001 0.00000 -0.00326 -0.00326 -1.96129 D9 1.27170 -0.00001 0.00000 -0.00233 -0.00233 1.26938 D10 -1.80505 -0.00001 0.00000 -0.00339 -0.00339 -1.80844 D11 -0.18673 0.00000 0.00000 0.00209 0.00209 -0.18464 D12 3.01970 0.00000 0.00000 0.00103 0.00103 3.02072 D13 3.13055 0.00001 0.00000 -0.00111 -0.00111 3.12943 D14 0.05379 0.00001 0.00000 -0.00217 -0.00217 0.05162 D15 -1.08822 0.00000 0.00000 0.00134 0.00134 -1.08689 D16 -0.28772 0.00001 0.00000 -0.00009 -0.00009 -0.28782 D17 1.08916 0.00001 0.00000 0.00168 0.00168 1.09085 D18 -3.08797 0.00001 0.00000 0.00126 0.00126 -3.08671 D19 -1.46838 0.00001 0.00000 0.00235 0.00234 -1.46604 D20 -0.66788 0.00002 0.00000 0.00092 0.00091 -0.66696 D21 0.70901 0.00002 0.00000 0.00269 0.00269 0.71170 D22 2.81506 0.00003 0.00000 0.00228 0.00226 2.81733 D23 0.35308 0.00001 0.00000 -0.00239 -0.00239 0.35069 D24 1.15359 0.00002 0.00000 -0.00383 -0.00383 1.14976 D25 2.53047 0.00002 0.00000 -0.00205 -0.00205 2.52842 D26 -1.64666 0.00002 0.00000 -0.00247 -0.00248 -1.64913 D27 -2.95972 0.00000 0.00000 0.00074 0.00074 -2.95898 D28 -2.15922 0.00001 0.00000 -0.00069 -0.00069 -2.15991 D29 -0.78233 0.00001 0.00000 0.00108 0.00108 -0.78125 D30 1.32372 0.00002 0.00000 0.00066 0.00066 1.32438 D31 1.07244 0.00001 0.00000 0.00017 0.00017 1.07262 D32 -0.86541 0.00001 0.00000 0.00122 0.00122 -0.86419 D33 2.20495 0.00000 0.00000 -0.00028 -0.00029 2.20466 D34 -1.56679 0.00001 0.00000 -0.00431 -0.00431 -1.57110 D35 1.56178 -0.00001 0.00000 -0.00121 -0.00121 1.56057 D36 0.30590 0.00001 0.00000 -0.00096 -0.00096 0.30494 D37 -2.84871 -0.00001 0.00000 0.00214 0.00214 -2.84657 D38 -1.64960 0.00001 0.00000 -0.00494 -0.00494 -1.65454 D39 1.47897 -0.00001 0.00000 -0.00184 -0.00184 1.47713 D40 2.76060 0.00002 0.00000 -0.00266 -0.00266 2.75794 D41 -0.39401 0.00000 0.00000 0.00044 0.00044 -0.39357 D42 -0.39235 -0.00002 0.00000 0.00194 0.00194 -0.39041 D43 -2.57261 -0.00002 0.00000 0.00179 0.00180 -2.57082 D44 1.61781 -0.00001 0.00000 0.00322 0.00323 1.62103 D45 2.01017 -0.00001 0.00000 0.00392 0.00392 2.01409 D46 -0.17009 -0.00001 0.00000 0.00377 0.00378 -0.16632 D47 -2.26286 0.00001 0.00000 0.00519 0.00520 -2.25765 D48 -2.85666 -0.00002 0.00000 0.00353 0.00353 -2.85313 D49 1.24626 -0.00002 0.00000 0.00338 0.00339 1.24965 D50 -0.84650 -0.00001 0.00000 0.00481 0.00481 -0.84169 D51 -1.72783 0.00000 0.00000 0.00279 0.00279 -1.72504 D52 1.35079 0.00000 0.00000 0.00229 0.00229 1.35308 D53 -0.08019 0.00000 0.00000 -0.00054 -0.00054 -0.08073 D54 2.99843 0.00000 0.00000 -0.00104 -0.00104 2.99739 D55 3.06810 0.00001 0.00000 0.00496 0.00496 3.07305 D56 -0.13647 0.00001 0.00000 0.00445 0.00445 -0.13201 D57 0.13992 0.00001 0.00000 0.00026 0.00026 0.14018 D58 2.01669 0.00001 0.00000 -0.00166 -0.00166 2.01503 D59 -0.29646 0.00001 0.00000 0.00040 0.00040 -0.29606 D60 -0.70435 0.00002 0.00000 0.00093 0.00094 -0.70341 D61 -1.81299 0.00001 0.00000 -0.00182 -0.00182 -1.81481 D62 0.05641 0.00001 0.00000 0.00049 0.00049 0.05690 D63 -1.57359 0.00000 0.00000 0.00443 0.00443 -1.56916 D64 0.30318 0.00000 0.00000 0.00250 0.00250 0.30569 D65 -2.00997 0.00000 0.00000 0.00456 0.00456 -2.00541 D66 -2.41786 0.00001 0.00000 0.00510 0.00510 -2.41275 D67 2.75669 0.00000 0.00000 0.00235 0.00235 2.75903 D68 -1.65711 0.00000 0.00000 0.00466 0.00466 -1.65245 D69 1.56126 0.00000 0.00000 -0.00111 -0.00111 1.56015 D70 -2.84515 0.00000 0.00000 -0.00303 -0.00303 -2.84818 D71 1.12488 -0.00001 0.00000 -0.00097 -0.00097 1.12391 D72 0.71699 0.00000 0.00000 -0.00044 -0.00043 0.71656 D73 -0.39165 -0.00001 0.00000 -0.00319 -0.00319 -0.39484 D74 1.47775 -0.00001 0.00000 -0.00088 -0.00088 1.47687 D75 -0.18373 0.00000 0.00000 -0.00171 -0.00171 -0.18544 D76 3.12909 0.00000 0.00000 0.00084 0.00084 3.12993 D77 3.02152 0.00000 0.00000 -0.00122 -0.00122 3.02030 D78 0.05115 0.00000 0.00000 0.00133 0.00133 0.05249 D79 0.34879 0.00000 0.00000 0.00304 0.00304 0.35182 D80 -1.65146 0.00001 0.00000 0.00348 0.00348 -1.64798 D81 2.52634 0.00000 0.00000 0.00302 0.00302 2.52936 D82 -2.95966 0.00000 0.00000 0.00054 0.00054 -2.95911 D83 1.32328 0.00001 0.00000 0.00099 0.00099 1.32427 D84 -0.78210 0.00000 0.00000 0.00052 0.00052 -0.78158 D85 1.56126 0.00000 0.00000 -0.00353 -0.00353 1.55773 D86 -0.38821 -0.00001 0.00000 -0.00331 -0.00331 -0.39152 D87 1.30882 0.00000 0.00000 -0.00264 -0.00264 1.30618 D88 1.42096 -0.00001 0.00000 -0.00572 -0.00571 1.41525 D89 -2.85155 0.00000 0.00000 -0.00296 -0.00296 -2.85451 D90 2.01536 0.00000 0.00000 -0.00285 -0.00285 2.01251 D91 -2.71057 0.00000 0.00000 -0.00383 -0.00383 -2.71440 D92 1.62314 -0.00001 0.00000 -0.00361 -0.00361 1.61953 D93 -2.96301 0.00000 0.00000 -0.00294 -0.00294 -2.96596 D94 -2.85088 -0.00001 0.00000 -0.00602 -0.00601 -2.85689 D95 -0.84020 0.00000 0.00000 -0.00326 -0.00326 -0.84346 D96 -2.25647 0.00000 0.00000 -0.00315 -0.00315 -2.25962 D97 -0.61892 0.00000 0.00000 -0.00356 -0.00356 -0.62248 D98 -2.56839 0.00000 0.00000 -0.00334 -0.00334 -2.57173 D99 -0.87136 0.00000 0.00000 -0.00267 -0.00267 -0.87403 D100 -0.75922 -0.00001 0.00000 -0.00575 -0.00574 -0.76496 D101 1.25145 0.00000 0.00000 -0.00299 -0.00299 1.24847 D102 -0.16481 0.00001 0.00000 -0.00288 -0.00288 -0.16769 D103 0.60047 0.00000 0.00000 0.00180 0.00180 0.60227 D104 3.12264 0.00003 0.00000 0.00435 0.00434 3.12698 D105 -1.26385 -0.00001 0.00000 0.00150 0.00151 -1.26234 D106 1.25832 0.00002 0.00000 0.00405 0.00405 1.26237 D107 2.71125 -0.00001 0.00000 0.00151 0.00151 2.71276 D108 -1.04977 0.00001 0.00000 0.00406 0.00405 -1.04572 D109 -2.21943 -0.00001 0.00000 0.00151 0.00151 -2.21792 D110 0.30274 0.00002 0.00000 0.00405 0.00405 0.30678 D111 -0.08003 -0.00001 0.00000 -0.00075 -0.00075 -0.08078 D112 2.99741 -0.00001 0.00000 0.00030 0.00030 2.99772 D113 3.07450 0.00001 0.00000 -0.00383 -0.00383 3.07067 D114 -0.13124 0.00001 0.00000 -0.00278 -0.00278 -0.13402 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.012216 0.001800 NO RMS Displacement 0.002295 0.001200 NO Predicted change in Energy=-9.107533D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.859901 0.988679 -0.278202 2 6 0 0.899119 -1.072337 0.293150 3 6 0 -0.777421 0.377139 -1.315204 4 6 0 -1.514118 1.169937 -0.391168 5 6 0 -2.004775 0.380951 0.614830 6 6 0 -1.808003 -1.062792 0.237277 7 6 0 -0.712641 -0.949532 -0.819022 8 1 0 -0.332685 0.735146 -2.235152 9 6 0 0.742033 -0.151311 1.359753 10 6 0 1.278791 1.103652 0.956245 11 1 0 0.282905 -0.359343 2.318029 12 1 0 1.180894 2.025289 1.521931 13 6 0 1.947300 -0.470215 -0.638220 14 1 0 1.807590 -0.697511 -1.699491 15 1 0 2.938873 -0.861445 -0.351922 16 1 0 -0.522318 -1.786079 -1.488544 17 1 0 0.896596 -2.144804 0.478214 18 1 0 2.338764 1.784130 -0.838247 19 1 0 -2.724199 -1.445195 -0.245016 20 1 0 -1.579382 -1.735216 1.069788 21 1 0 -1.613013 2.249707 -0.448656 22 1 0 -2.593772 0.714294 1.461979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.344639 0.000000 3 C 2.899107 2.738352 0.000000 4 C 3.380772 3.364490 1.423058 0.000000 5 C 4.012799 3.263146 2.287235 1.369407 0.000000 6 C 4.234120 2.707716 2.354930 2.338031 1.505210 7 C 3.266056 1.962085 1.417903 2.305986 2.344296 8 H 2.949807 3.343149 1.082711 2.232735 3.323212 9 C 2.287380 1.417958 3.121442 3.146687 2.895370 10 C 1.369222 2.306246 3.148859 3.101654 3.379447 11 H 3.323326 2.233431 3.855785 3.592734 2.946591 12 H 2.185427 3.344336 3.821091 3.413893 3.697995 13 C 1.505199 1.526002 2.932647 3.838300 4.232435 14 H 2.205909 2.221809 2.825744 4.028996 4.588386 15 H 2.143030 2.149695 4.033961 4.894607 5.188237 16 H 3.852165 2.388377 2.185093 3.305439 3.364205 17 H 3.364348 1.088320 3.518363 4.189854 3.849163 18 H 1.084298 3.392940 3.452206 3.927062 4.790268 19 H 5.190261 3.681994 2.873351 2.885233 2.142828 20 H 4.589701 2.680587 3.285327 3.252470 2.205925 21 H 3.698699 4.230491 2.226125 1.085812 2.185573 22 H 4.789438 4.093714 3.335499 2.192582 1.084296 6 7 8 9 10 6 C 0.000000 7 C 1.525914 0.000000 8 H 3.394415 2.233368 0.000000 9 C 2.931456 2.738667 3.855408 0.000000 10 C 3.839100 3.366443 3.594116 1.423327 0.000000 11 H 3.032534 3.343729 4.723168 1.082759 2.233069 12 H 4.485542 4.232623 4.251008 2.226318 1.085818 13 C 3.901274 2.708822 3.033384 2.355051 2.338008 14 H 4.117890 2.681474 2.630630 3.285228 3.252192 15 H 4.787539 3.682322 4.098627 2.874061 2.885963 16 H 2.270372 1.088252 2.636277 3.519068 4.191841 17 H 2.922954 2.387706 4.143381 2.185180 3.305609 18 H 5.143675 4.096871 3.191919 3.335669 2.192441 19 H 1.103745 2.149774 3.799193 4.032887 4.895260 20 H 1.094302 2.221743 4.310403 2.825208 4.030039 21 H 3.388388 3.344095 2.669214 3.818570 3.413169 22 H 2.296815 3.392629 4.333789 3.447799 3.924807 11 12 13 14 15 11 H 0.000000 12 H 2.669574 0.000000 13 C 3.394394 3.388388 0.000000 14 H 4.310393 4.264265 1.094294 0.000000 15 H 3.799330 3.864590 1.103741 1.767093 0.000000 16 H 4.144147 5.146884 2.924647 2.580300 3.758550 17 H 2.636172 4.308114 2.270385 2.768929 2.550888 18 H 4.333949 2.639936 2.296809 2.680006 2.756032 19 H 4.097676 5.515080 4.788329 4.817846 5.694082 20 H 2.630446 4.686679 4.117645 4.496367 4.816572 21 H 4.249258 3.426295 4.484389 4.685211 5.514371 22 H 3.187599 3.996299 5.141520 5.600006 6.031861 16 17 18 19 20 16 H 0.000000 17 H 2.451559 0.000000 18 H 4.621154 4.387419 0.000000 19 H 2.551635 3.758015 6.034406 0.000000 20 H 2.768580 2.578409 5.601631 1.767322 0.000000 21 H 4.307963 5.144799 3.998135 3.863742 4.264553 22 H 4.387296 4.617889 5.546666 2.755763 2.680093 21 22 21 H 0.000000 22 H 2.640058 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] Deg. of freedom 60 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 -1.944021 0.702954 0.501906 2 6 0 -0.806793 -1.052089 -0.558221 3 6 0 0.759416 0.109385 1.364417 4 6 0 1.399926 1.172149 0.667729 5 6 0 1.941562 0.706130 -0.500487 6 6 0 1.888184 -0.798112 -0.492470 7 6 0 0.808731 -1.053927 0.555268 8 1 0 0.301985 0.185364 2.342808 9 6 0 -0.758113 0.114133 -1.363307 10 6 0 -1.401400 1.173687 -0.663745 11 1 0 -0.301141 0.193616 -2.341686 12 1 0 -1.401514 2.211345 -0.983535 13 6 0 -1.887469 -0.801132 0.489558 14 1 0 -1.705600 -1.268651 1.462096 15 1 0 -2.843790 -1.202554 0.111995 16 1 0 0.711006 -2.043950 0.996398 17 1 0 -0.707896 -2.040521 -1.002813 18 1 0 -2.483587 1.286284 1.239670 19 1 0 2.845699 -1.198313 -0.116629 20 1 0 1.706477 -1.263186 -1.466218 21 1 0 1.398708 2.208765 0.990863 22 1 0 2.479515 1.292727 -1.236835 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3861769 1.2977392 1.2399088 Standard basis: 6-31G(d) (6D, 7F) There are 174 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 174 basis functions, 328 primitive gaussians, 174 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 518.6965922483 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB3LYP) = -388.171241806 A.U. after 15 cycles Convg = 0.7615D-08 -V/T = 2.0099 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 0.000011577 -0.000003162 -0.000010103 2 6 -0.000003144 -0.000000603 -0.000005514 3 6 0.000002692 0.000015831 0.000026302 4 6 -0.000030745 0.000024144 0.000021395 5 6 -0.000010636 0.000015460 -0.000004178 6 6 -0.000001824 -0.000007297 0.000005387 7 6 0.000020046 0.000021344 0.000023708 8 1 0.000011365 0.000001772 -0.000044513 9 6 -0.000007622 0.000001899 -0.000030352 10 6 -0.000015955 -0.000010794 0.000038849 11 1 -0.000001923 0.000000832 -0.000002055 12 1 -0.000000699 -0.000001800 0.000000529 13 6 0.000005040 -0.000069892 -0.000003758 14 1 -0.000018875 0.000003802 -0.000012788 15 1 0.000014666 0.000031870 0.000010512 16 1 0.000008202 -0.000032191 -0.000020486 17 1 0.000018675 0.000013254 0.000008769 18 1 0.000000598 -0.000002278 0.000002185 19 1 -0.000001035 0.000003742 0.000002691 20 1 -0.000001035 -0.000005857 -0.000002909 21 1 0.000001258 -0.000000110 -0.000001399 22 1 -0.000000626 0.000000036 -0.000002271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069892 RMS 0.000017010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036837 RMS 0.000007314 Search for a saddle point. Step number 12 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01155 0.00086 0.00288 0.00453 0.00518 Eigenvalues --- 0.00586 0.00878 0.00985 0.01060 0.01116 Eigenvalues --- 0.01206 0.01364 0.01433 0.01927 0.02059 Eigenvalues --- 0.02472 0.02777 0.02844 0.03017 0.03262 Eigenvalues --- 0.03662 0.03716 0.04093 0.04444 0.04765 Eigenvalues --- 0.05413 0.05741 0.06362 0.06973 0.07444 Eigenvalues --- 0.07894 0.10110 0.10373 0.10977 0.11101 Eigenvalues --- 0.11351 0.11847 0.14577 0.19249 0.21596 Eigenvalues --- 0.23591 0.25005 0.28341 0.29781 0.30146 Eigenvalues --- 0.31908 0.32171 0.34499 0.34802 0.34890 Eigenvalues --- 0.37008 0.37477 0.39347 0.39810 0.39951 Eigenvalues --- 0.40013 0.40490 0.40570 0.47191 0.56036 Eigenvectors required to have negative eigenvalues: R6 R24 R9 R21 R1 1 0.50400 0.29130 0.28790 0.22431 0.17351 D50 D49 D40 D61 D41 1 -0.17021 -0.15376 0.13790 0.13680 0.12630 RFO step: Lambda0=3.447970291D-09 Lambda=-1.77198999D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043621 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.47852 -0.00001 0.00000 -0.00315 -0.00315 5.47537 R2 5.57433 0.00001 0.00000 -0.00228 -0.00228 5.57205 R3 2.58745 0.00002 0.00000 0.00016 0.00016 2.58761 R4 2.84441 0.00001 0.00000 0.00008 0.00008 2.84450 R5 2.04903 0.00000 0.00000 0.00000 0.00000 2.04902 R6 3.70780 -0.00001 0.00000 0.00044 0.00044 3.70824 R7 2.67955 -0.00002 0.00000 -0.00010 -0.00010 2.67945 R8 2.88373 -0.00001 0.00000 -0.00012 -0.00012 2.88360 R9 4.51338 0.00000 0.00000 -0.00008 -0.00008 4.51330 R10 2.05663 -0.00002 0.00000 -0.00004 -0.00004 2.05659 R11 2.68919 0.00004 0.00000 0.00026 0.00026 2.68945 R12 2.67945 0.00002 0.00000 0.00001 0.00001 2.67946 R13 2.04603 0.00003 0.00000 0.00011 0.00011 2.04614 R14 2.58780 0.00000 0.00000 -0.00013 -0.00013 2.58768 R15 2.05189 0.00000 0.00000 0.00000 0.00000 2.05189 R16 2.84443 0.00002 0.00000 0.00007 0.00007 2.84450 R17 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R18 2.88356 0.00002 0.00000 0.00005 0.00005 2.88361 R19 2.08578 0.00000 0.00000 -0.00001 -0.00001 2.08577 R20 2.06793 0.00000 0.00000 0.00001 0.00001 2.06794 R21 5.11893 -0.00001 0.00000 -0.00078 -0.00078 5.11816 R22 5.06725 0.00000 0.00000 -0.00090 -0.00090 5.06635 R23 2.05650 0.00004 0.00000 0.00011 0.00011 2.05661 R24 4.51211 0.00001 0.00000 0.00116 0.00116 4.51328 R25 2.68970 -0.00002 0.00000 -0.00020 -0.00020 2.68950 R26 2.04612 0.00000 0.00000 0.00001 0.00001 2.04613 R27 2.05190 0.00000 0.00000 -0.00001 -0.00001 2.05189 R28 2.06792 0.00001 0.00000 0.00003 0.00003 2.06794 R29 2.08577 0.00000 0.00000 0.00000 0.00000 2.08577 A1 1.52490 -0.00001 0.00000 0.00038 0.00038 1.52528 A2 1.33133 0.00001 0.00000 0.00064 0.00064 1.33197 A3 1.95169 0.00000 0.00000 -0.00040 -0.00040 1.95129 A4 1.86489 0.00000 0.00000 0.00061 0.00061 1.86550 A5 1.37064 0.00000 0.00000 0.00058 0.00058 1.37122 A6 1.61948 -0.00001 0.00000 -0.00052 -0.00052 1.61895 A7 1.89829 0.00000 0.00000 -0.00004 -0.00004 1.89825 A8 2.20371 0.00000 0.00000 -0.00003 -0.00003 2.20368 A9 2.16743 0.00000 0.00000 -0.00004 -0.00004 2.16739 A10 1.86996 -0.00001 0.00000 -0.00026 -0.00026 1.86970 A11 1.85345 0.00000 0.00000 0.00007 0.00007 1.85352 A12 2.33134 0.00000 0.00000 -0.00018 -0.00018 2.33116 A13 2.10821 0.00000 0.00000 0.00001 0.00001 2.10822 A14 1.64227 0.00000 0.00000 -0.00046 -0.00046 1.64181 A15 2.08771 0.00000 0.00000 0.00007 0.00007 2.08779 A16 1.40097 0.00000 0.00000 0.00042 0.00042 1.40138 A17 1.69225 0.00001 0.00000 0.00074 0.00074 1.69299 A18 1.60143 -0.00001 0.00000 0.00022 0.00022 1.60166 A19 1.89408 0.00000 0.00000 0.00003 0.00003 1.89412 A20 2.18971 0.00001 0.00000 0.00011 0.00011 2.18982 A21 2.19932 -0.00001 0.00000 -0.00013 -0.00013 2.19919 A22 1.91933 -0.00001 0.00000 0.00000 0.00000 1.91933 A23 2.17339 0.00000 0.00000 -0.00004 -0.00004 2.17335 A24 2.18855 0.00000 0.00000 0.00004 0.00004 2.18859 A25 1.89813 0.00000 0.00000 0.00010 0.00010 1.89822 A26 2.20366 0.00000 0.00000 0.00001 0.00001 2.20367 A27 2.16743 0.00000 0.00000 -0.00002 -0.00002 2.16740 A28 1.76836 0.00001 0.00000 0.00011 0.00011 1.76847 A29 1.91070 -0.00001 0.00000 -0.00006 -0.00006 1.91064 A30 2.01072 0.00000 0.00000 0.00000 0.00000 2.01073 A31 1.89557 0.00000 0.00000 0.00003 0.00003 1.89560 A32 2.00675 0.00000 0.00000 -0.00002 -0.00002 2.00673 A33 1.86811 0.00000 0.00000 -0.00006 -0.00006 1.86805 A34 1.86968 0.00001 0.00000 0.00005 0.00005 1.86972 A35 1.76465 0.00000 0.00000 0.00035 0.00035 1.76500 A36 0.95200 0.00000 0.00000 0.00011 0.00011 0.95212 A37 1.85344 -0.00001 0.00000 0.00005 0.00005 1.85349 A38 1.47330 0.00001 0.00000 -0.00012 -0.00012 1.47318 A39 1.41020 0.00001 0.00000 0.00006 0.00006 1.41026 A40 2.10824 0.00001 0.00000 0.00002 0.00002 2.10826 A41 2.33132 0.00000 0.00000 -0.00013 -0.00013 2.33118 A42 2.30745 0.00000 0.00000 0.00047 0.00047 2.30793 A43 2.71155 0.00000 0.00000 0.00050 0.00050 2.71205 A44 2.08791 0.00000 0.00000 -0.00009 -0.00009 2.08782 A45 1.64141 0.00001 0.00000 0.00031 0.00031 1.64172 A46 1.57615 0.00000 0.00000 -0.00028 -0.00028 1.57586 A47 0.91538 0.00000 0.00000 0.00000 0.00000 0.91538 A48 1.27224 0.00000 0.00000 -0.00043 -0.00043 1.27181 A49 1.15054 0.00000 0.00000 -0.00007 -0.00007 1.15047 A50 1.40156 0.00000 0.00000 -0.00017 -0.00017 1.40139 A51 1.89408 0.00001 0.00000 0.00003 0.00003 1.89411 A52 2.19927 -0.00001 0.00000 -0.00003 -0.00003 2.19923 A53 2.18979 -0.00001 0.00000 0.00000 0.00000 2.18979 A54 1.91942 -0.00001 0.00000 -0.00008 -0.00008 1.91934 A55 2.18858 0.00000 0.00000 0.00001 0.00001 2.18860 A56 2.17329 0.00000 0.00000 0.00005 0.00005 2.17334 A57 1.76866 0.00000 0.00000 -0.00015 -0.00015 1.76850 A58 1.70162 -0.00001 0.00000 -0.00071 -0.00071 1.70091 A59 2.01072 0.00000 0.00000 -0.00001 -0.00001 2.01071 A60 1.91100 -0.00001 0.00000 -0.00037 -0.00037 1.91063 A61 2.00674 0.00000 0.00000 -0.00003 -0.00003 2.00671 A62 1.89537 0.00001 0.00000 0.00027 0.00027 1.89564 A63 2.56213 0.00002 0.00000 0.00108 0.00108 2.56321 A64 1.86778 0.00000 0.00000 0.00027 0.00027 1.86804 D1 0.54808 0.00000 0.00000 0.00028 0.00028 0.54836 D2 -1.35261 0.00000 0.00000 0.00016 0.00016 -1.35244 D3 2.46864 0.00000 0.00000 0.00005 0.00005 2.46870 D4 0.56796 0.00000 0.00000 -0.00007 -0.00007 0.56789 D5 -1.69075 0.00000 0.00000 0.00023 0.00023 -1.69051 D6 2.69176 0.00000 0.00000 0.00011 0.00011 2.69187 D7 1.11653 0.00000 0.00000 0.00045 0.00045 1.11698 D8 -1.96129 0.00001 0.00000 0.00066 0.00066 -1.96063 D9 1.26938 0.00000 0.00000 0.00043 0.00043 1.26981 D10 -1.80844 0.00000 0.00000 0.00064 0.00064 -1.80780 D11 -0.18464 0.00000 0.00000 -0.00038 -0.00038 -0.18502 D12 3.02072 0.00000 0.00000 -0.00017 -0.00017 3.02056 D13 3.12943 0.00000 0.00000 0.00024 0.00024 3.12967 D14 0.05162 0.00000 0.00000 0.00044 0.00044 0.05206 D15 -1.08689 0.00000 0.00000 -0.00026 -0.00026 -1.08715 D16 -0.28782 0.00000 0.00000 0.00001 0.00001 -0.28780 D17 1.09085 0.00000 0.00000 -0.00041 -0.00041 1.09043 D18 -3.08671 -0.00001 0.00000 -0.00035 -0.00035 -3.08706 D19 -1.46604 0.00000 0.00000 -0.00042 -0.00042 -1.46646 D20 -0.66696 -0.00001 0.00000 -0.00014 -0.00014 -0.66711 D21 0.71170 -0.00001 0.00000 -0.00057 -0.00057 0.71112 D22 2.81733 -0.00001 0.00000 -0.00051 -0.00051 2.81682 D23 0.35069 0.00000 0.00000 0.00041 0.00041 0.35109 D24 1.14976 0.00000 0.00000 0.00068 0.00068 1.15044 D25 2.52842 0.00000 0.00000 0.00025 0.00025 2.52867 D26 -1.64913 -0.00001 0.00000 0.00032 0.00032 -1.64882 D27 -2.95898 0.00000 0.00000 -0.00019 -0.00019 -2.95917 D28 -2.15991 0.00000 0.00000 0.00009 0.00009 -2.15983 D29 -0.78125 0.00000 0.00000 -0.00034 -0.00034 -0.78159 D30 1.32438 -0.00001 0.00000 -0.00028 -0.00028 1.32410 D31 1.07262 0.00000 0.00000 -0.00005 -0.00005 1.07257 D32 -0.86419 0.00001 0.00000 -0.00026 -0.00026 -0.86445 D33 2.20466 0.00000 0.00000 0.00006 0.00006 2.20473 D34 -1.57110 0.00000 0.00000 0.00079 0.00079 -1.57031 D35 1.56057 0.00000 0.00000 0.00009 0.00009 1.56066 D36 0.30494 0.00000 0.00000 0.00014 0.00014 0.30509 D37 -2.84657 0.00000 0.00000 -0.00056 -0.00056 -2.84713 D38 -1.65454 -0.00001 0.00000 0.00090 0.00090 -1.65364 D39 1.47713 0.00000 0.00000 0.00020 0.00020 1.47733 D40 2.75794 -0.00001 0.00000 0.00037 0.00037 2.75831 D41 -0.39357 0.00000 0.00000 -0.00033 -0.00033 -0.39390 D42 -0.39041 0.00000 0.00000 -0.00032 -0.00032 -0.39072 D43 -2.57082 0.00001 0.00000 -0.00018 -0.00018 -2.57100 D44 1.62103 -0.00001 0.00000 -0.00070 -0.00070 1.62033 D45 2.01409 0.00000 0.00000 -0.00073 -0.00073 2.01337 D46 -0.16632 0.00001 0.00000 -0.00059 -0.00059 -0.16691 D47 -2.25765 -0.00001 0.00000 -0.00111 -0.00111 -2.25876 D48 -2.85313 0.00001 0.00000 -0.00051 -0.00051 -2.85364 D49 1.24965 0.00001 0.00000 -0.00037 -0.00037 1.24927 D50 -0.84169 0.00000 0.00000 -0.00090 -0.00090 -0.84258 D51 -1.72504 0.00001 0.00000 -0.00040 -0.00040 -1.72543 D52 1.35308 0.00001 0.00000 -0.00028 -0.00028 1.35281 D53 -0.08073 0.00000 0.00000 0.00010 0.00010 -0.08063 D54 2.99739 0.00000 0.00000 0.00022 0.00022 2.99761 D55 3.07305 0.00000 0.00000 -0.00131 -0.00131 3.07174 D56 -0.13201 0.00000 0.00000 -0.00119 -0.00119 -0.13321 D57 0.14018 0.00000 0.00000 -0.00004 -0.00004 0.14015 D58 2.01503 0.00000 0.00000 0.00039 0.00039 2.01542 D59 -0.29606 0.00000 0.00000 -0.00007 -0.00007 -0.29614 D60 -0.70341 0.00000 0.00000 -0.00018 -0.00018 -0.70359 D61 -1.81481 0.00000 0.00000 0.00033 0.00033 -1.81447 D62 0.05690 0.00000 0.00000 -0.00005 -0.00005 0.05685 D63 -1.56916 0.00000 0.00000 -0.00090 -0.00090 -1.57006 D64 0.30569 0.00000 0.00000 -0.00047 -0.00047 0.30522 D65 -2.00541 0.00000 0.00000 -0.00094 -0.00094 -2.00634 D66 -2.41275 -0.00001 0.00000 -0.00104 -0.00104 -2.41379 D67 2.75903 0.00000 0.00000 -0.00053 -0.00053 2.75851 D68 -1.65245 0.00000 0.00000 -0.00091 -0.00091 -1.65336 D69 1.56015 0.00000 0.00000 0.00053 0.00053 1.56068 D70 -2.84818 0.00000 0.00000 0.00096 0.00096 -2.84723 D71 1.12391 0.00000 0.00000 0.00049 0.00049 1.12440 D72 0.71656 0.00000 0.00000 0.00039 0.00039 0.71695 D73 -0.39484 0.00000 0.00000 0.00090 0.00090 -0.39394 D74 1.47687 0.00000 0.00000 0.00051 0.00051 1.47738 D75 -0.18544 0.00000 0.00000 0.00031 0.00031 -0.18513 D76 3.12993 0.00000 0.00000 -0.00020 -0.00020 3.12972 D77 3.02030 0.00000 0.00000 0.00019 0.00019 3.02050 D78 0.05249 0.00000 0.00000 -0.00032 -0.00032 0.05217 D79 0.35182 0.00000 0.00000 -0.00055 -0.00055 0.35127 D80 -1.64798 0.00000 0.00000 -0.00061 -0.00061 -1.64859 D81 2.52936 0.00000 0.00000 -0.00049 -0.00049 2.52887 D82 -2.95911 0.00000 0.00000 -0.00005 -0.00005 -2.95916 D83 1.32427 0.00000 0.00000 -0.00011 -0.00011 1.32416 D84 -0.78158 0.00000 0.00000 0.00001 0.00001 -0.78156 D85 1.55773 0.00001 0.00000 0.00082 0.00082 1.55855 D86 -0.39152 0.00000 0.00000 0.00061 0.00061 -0.39091 D87 1.30618 0.00000 0.00000 0.00069 0.00069 1.30686 D88 1.41525 0.00000 0.00000 0.00129 0.00129 1.41653 D89 -2.85451 0.00000 0.00000 0.00062 0.00062 -2.85389 D90 2.01251 0.00000 0.00000 0.00064 0.00064 2.01316 D91 -2.71440 0.00000 0.00000 0.00081 0.00081 -2.71359 D92 1.61953 0.00000 0.00000 0.00061 0.00061 1.62014 D93 -2.96596 0.00000 0.00000 0.00068 0.00068 -2.96528 D94 -2.85689 0.00000 0.00000 0.00128 0.00128 -2.85561 D95 -0.84346 0.00000 0.00000 0.00062 0.00062 -0.84284 D96 -2.25962 0.00000 0.00000 0.00064 0.00064 -2.25898 D97 -0.62248 0.00000 0.00000 0.00074 0.00074 -0.62174 D98 -2.57173 0.00000 0.00000 0.00054 0.00054 -2.57119 D99 -0.87403 0.00000 0.00000 0.00061 0.00061 -0.87342 D100 -0.76496 0.00000 0.00000 0.00121 0.00121 -0.76375 D101 1.24847 0.00000 0.00000 0.00055 0.00055 1.24901 D102 -0.16769 0.00000 0.00000 0.00057 0.00057 -0.16713 D103 0.60227 0.00000 0.00000 -0.00032 -0.00032 0.60196 D104 3.12698 -0.00001 0.00000 -0.00086 -0.00086 3.12612 D105 -1.26234 0.00000 0.00000 -0.00036 -0.00036 -1.26270 D106 1.26237 -0.00001 0.00000 -0.00090 -0.00090 1.26147 D107 2.71276 0.00000 0.00000 -0.00026 -0.00026 2.71250 D108 -1.04572 -0.00001 0.00000 -0.00080 -0.00080 -1.04652 D109 -2.21792 0.00000 0.00000 -0.00026 -0.00026 -2.21818 D110 0.30678 -0.00001 0.00000 -0.00080 -0.00080 0.30599 D111 -0.08078 0.00001 0.00000 0.00016 0.00016 -0.08062 D112 2.99772 0.00000 0.00000 -0.00004 -0.00004 2.99767 D113 3.07067 0.00000 0.00000 0.00086 0.00086 3.07153 D114 -0.13402 0.00000 0.00000 0.00066 0.00066 -0.13337 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002259 0.001800 NO RMS Displacement 0.000436 0.001200 YES Predicted change in Energy=-8.686901D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.859236 0.988415 -0.278608 2 6 0 0.899634 -1.072776 0.293422 3 6 0 -0.776769 0.377582 -1.314711 4 6 0 -1.514218 1.170323 -0.391014 5 6 0 -2.005512 0.381244 0.614508 6 6 0 -1.808068 -1.062520 0.237247 7 6 0 -0.712363 -0.949190 -0.818730 8 1 0 -0.332323 0.735375 -2.234953 9 6 0 0.742670 -0.151770 1.359990 10 6 0 1.278763 1.103283 0.956243 11 1 0 0.283460 -0.359771 2.318240 12 1 0 1.180758 2.024939 1.521872 13 6 0 1.947310 -0.470553 -0.638344 14 1 0 1.807342 -0.698153 -1.699530 15 1 0 2.939284 -0.860820 -0.352116 16 1 0 -0.522019 -1.785720 -1.488365 17 1 0 0.897230 -2.145221 0.478499 18 1 0 2.337724 1.783950 -0.838850 19 1 0 -2.724004 -1.445299 -0.245235 20 1 0 -1.579540 -1.734740 1.069954 21 1 0 -1.613191 2.250083 -0.448547 22 1 0 -2.594967 0.714482 1.461380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.344475 0.000000 3 C 2.897439 2.738605 0.000000 4 C 3.380224 3.365506 1.423196 0.000000 5 C 4.012803 3.264529 2.287293 1.369339 0.000000 6 C 4.233386 2.708304 2.355004 2.338086 1.505245 7 C 3.264838 1.962318 1.417910 2.306133 2.344453 8 H 2.948601 3.343622 1.082771 2.232973 3.323312 9 C 2.287301 1.417906 3.121368 3.147617 2.896957 10 C 1.369306 2.306144 3.147871 3.101667 3.380028 11 H 3.323295 2.233368 3.855659 3.593451 2.948084 12 H 2.185506 3.344242 3.819935 3.413560 3.698291 13 C 1.505242 1.525937 2.932135 3.838727 4.233202 14 H 2.205953 2.221741 2.825407 4.029415 4.588870 15 H 2.142797 2.149840 4.033520 4.894970 5.189229 16 H 3.850937 2.388337 2.185161 3.305576 3.364306 17 H 3.364275 1.088301 3.518865 4.190939 3.850641 18 H 1.084296 3.392790 3.450273 3.926137 4.789941 19 H 5.189428 3.682347 2.873742 2.885535 2.142812 20 H 4.589050 2.680952 3.285266 3.252397 2.205963 21 H 3.698437 4.231572 2.226231 1.085812 2.185535 22 H 4.789835 4.095199 3.335570 2.192527 1.084296 6 7 8 9 10 6 C 0.000000 7 C 1.525942 0.000000 8 H 3.394410 2.233356 0.000000 9 C 2.931942 2.738581 3.855678 0.000000 10 C 3.838774 3.365674 3.593701 1.423224 0.000000 11 H 3.032965 3.343599 4.723357 1.082765 2.232978 12 H 4.485057 4.231757 4.250426 2.226249 1.085813 13 C 3.901275 2.708412 3.033175 2.355020 2.338081 14 H 4.117652 2.680997 2.630560 3.285229 3.252337 15 H 4.788046 3.682399 4.098332 2.873877 2.885625 16 H 2.270391 1.088313 2.636152 3.518858 4.191093 17 H 2.923881 2.388322 4.143966 2.185123 3.305538 18 H 5.142759 4.095546 3.190261 3.335582 2.192502 19 H 1.103742 2.149818 3.799270 4.033335 4.894993 20 H 1.094306 2.221758 4.310386 2.825346 4.029542 21 H 3.388456 3.344230 2.669497 3.819659 3.413501 22 H 2.296835 3.392772 4.333922 3.449710 3.925827 11 12 13 14 15 11 H 0.000000 12 H 2.669491 0.000000 13 C 3.394416 3.388453 0.000000 14 H 4.310359 4.264419 1.094308 0.000000 15 H 3.799375 3.864174 1.103742 1.767280 0.000000 16 H 4.143955 5.146075 2.924002 2.579402 3.758606 17 H 2.636132 4.308044 2.270357 2.768776 2.551390 18 H 4.333908 2.640010 2.296826 2.680096 2.755647 19 H 4.098123 5.514742 4.788093 4.817291 5.694371 20 H 2.630500 4.686007 4.117660 4.496168 4.817239 21 H 4.250145 3.426280 4.484981 4.685841 5.514712 22 H 3.189604 3.997131 5.142512 5.600645 6.033099 16 17 18 19 20 16 H 0.000000 17 H 2.451951 0.000000 18 H 4.619799 4.387347 0.000000 19 H 2.551469 3.758592 6.033367 0.000000 20 H 2.768744 2.579284 5.600864 1.767285 0.000000 21 H 4.308084 5.145904 3.997418 3.864077 4.264481 22 H 4.387382 4.619459 5.546734 2.755692 2.680112 21 22 21 H 0.000000 22 H 2.640034 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] Deg. of freedom 60 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 -1.942929 0.704373 0.501286 2 6 0 -0.807773 -1.052916 -0.556976 3 6 0 0.758841 0.111515 1.363904 4 6 0 1.400620 1.172863 0.665945 5 6 0 1.942647 0.704701 -0.501154 6 6 0 1.887848 -0.799514 -0.491201 7 6 0 0.807943 -1.053128 0.556646 8 1 0 0.301789 0.188917 2.342426 9 6 0 -0.758655 0.112050 -1.363759 10 6 0 -1.400739 1.173048 -0.665493 11 1 0 -0.301590 0.189890 -2.342233 12 1 0 -1.400238 2.210246 -0.986756 13 6 0 -1.887796 -0.799824 0.490870 14 1 0 -1.705849 -1.266243 1.463936 15 1 0 -2.844813 -1.200455 0.114228 16 1 0 0.709718 -2.042463 0.999356 17 1 0 -0.709499 -2.042041 -1.000115 18 1 0 -2.481816 1.289129 1.238415 19 1 0 2.844954 -1.200067 -0.114703 20 1 0 1.705954 -1.265684 -1.464395 21 1 0 1.400005 2.209943 0.987587 22 1 0 2.481342 1.289816 -1.238139 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3861176 1.2977178 1.2398818 Standard basis: 6-31G(d) (6D, 7F) There are 174 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 174 basis functions, 328 primitive gaussians, 174 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 518.6911802760 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 174 RedAO= T NBF= 174 NBsUse= 174 1.00D-06 NBFU= 174 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. SCF Done: E(RB3LYP) = -388.171241900 A.U. after 8 cycles Convg = 0.5377D-08 -V/T = 2.0099 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 0.000000986 0.000002419 -0.000003342 2 6 -0.000003821 0.000000739 0.000002286 3 6 -0.000000564 -0.000005021 -0.000008528 4 6 -0.000003981 -0.000007800 0.000005697 5 6 0.000000556 0.000005044 -0.000007558 6 6 -0.000000533 0.000002773 -0.000000759 7 6 0.000002098 -0.000002475 0.000000134 8 1 0.000000873 0.000002453 0.000004730 9 6 0.000007797 0.000000290 0.000003288 10 6 -0.000000841 -0.000001855 0.000003401 11 1 -0.000001860 0.000000333 -0.000000766 12 1 0.000000324 -0.000000606 0.000000459 13 6 0.000004589 0.000002826 0.000000470 14 1 0.000002217 0.000000311 0.000001024 15 1 -0.000001512 -0.000002597 0.000002274 16 1 -0.000001446 0.000004940 0.000002067 17 1 -0.000003285 -0.000003187 -0.000001374 18 1 -0.000000467 0.000000412 0.000000853 19 1 0.000000113 0.000000866 -0.000001512 20 1 -0.000000878 0.000000098 -0.000001031 21 1 -0.000000591 -0.000000249 -0.000000946 22 1 0.000000227 0.000000287 -0.000000867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008528 RMS 0.000002966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008495 RMS 0.000001209 Search for a saddle point. Step number 13 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01148 0.00061 0.00287 0.00464 0.00514 Eigenvalues --- 0.00589 0.00878 0.00983 0.01060 0.01116 Eigenvalues --- 0.01206 0.01364 0.01432 0.01939 0.02071 Eigenvalues --- 0.02472 0.02777 0.02844 0.03019 0.03274 Eigenvalues --- 0.03666 0.03725 0.04093 0.04456 0.04766 Eigenvalues --- 0.05417 0.05742 0.06362 0.06977 0.07453 Eigenvalues --- 0.07894 0.10113 0.10375 0.10978 0.11101 Eigenvalues --- 0.11356 0.11849 0.14581 0.19252 0.21598 Eigenvalues --- 0.23593 0.25005 0.28346 0.29804 0.30150 Eigenvalues --- 0.31915 0.32173 0.34508 0.34803 0.34895 Eigenvalues --- 0.37008 0.37479 0.39349 0.39810 0.39951 Eigenvalues --- 0.40013 0.40491 0.40572 0.47193 0.56042 Eigenvectors required to have negative eigenvalues: R6 R24 R9 R21 D50 1 0.50429 0.29037 0.28955 0.22473 -0.17174 R1 D49 D40 D61 D41 1 0.16745 -0.15535 0.13929 0.13700 0.12649 RFO step: Lambda0=2.711434376D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012940 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.47537 0.00000 0.00000 -0.00076 -0.00076 5.47460 R2 5.57205 0.00000 0.00000 -0.00099 -0.00099 5.57106 R3 2.58761 0.00000 0.00000 0.00003 0.00003 2.58765 R4 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R5 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R6 3.70824 0.00000 0.00000 0.00003 0.00003 3.70827 R7 2.67945 0.00000 0.00000 0.00000 0.00000 2.67946 R8 2.88360 0.00000 0.00000 0.00003 0.00003 2.88363 R9 4.51330 0.00000 0.00000 -0.00008 -0.00008 4.51322 R10 2.05659 0.00000 0.00000 0.00001 0.00001 2.05660 R11 2.68945 0.00000 0.00000 0.00004 0.00004 2.68949 R12 2.67946 0.00000 0.00000 -0.00002 -0.00002 2.67945 R13 2.04614 0.00000 0.00000 -0.00002 -0.00002 2.04612 R14 2.58768 -0.00001 0.00000 -0.00005 -0.00005 2.58762 R15 2.05189 0.00000 0.00000 0.00000 0.00000 2.05189 R16 2.84450 0.00000 0.00000 -0.00001 -0.00001 2.84450 R17 2.04902 0.00000 0.00000 0.00000 0.00000 2.04902 R18 2.88361 0.00000 0.00000 0.00001 0.00001 2.88362 R19 2.08577 0.00000 0.00000 0.00000 0.00000 2.08577 R20 2.06794 0.00000 0.00000 0.00000 0.00000 2.06794 R21 5.11816 0.00000 0.00000 -0.00015 -0.00015 5.11800 R22 5.06635 0.00000 0.00000 -0.00001 -0.00001 5.06634 R23 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R24 4.51328 0.00000 0.00000 -0.00001 -0.00001 4.51327 R25 2.68950 0.00000 0.00000 -0.00004 -0.00004 2.68946 R26 2.04613 0.00000 0.00000 0.00000 0.00000 2.04613 R27 2.05189 0.00000 0.00000 0.00000 0.00000 2.05189 R28 2.06794 0.00000 0.00000 0.00000 0.00000 2.06794 R29 2.08577 0.00000 0.00000 0.00000 0.00000 2.08577 A1 1.52528 0.00000 0.00000 0.00014 0.00014 1.52542 A2 1.33197 0.00000 0.00000 0.00013 0.00013 1.33210 A3 1.95129 0.00000 0.00000 -0.00012 -0.00012 1.95117 A4 1.86550 0.00000 0.00000 0.00020 0.00020 1.86570 A5 1.37122 0.00000 0.00000 0.00014 0.00014 1.37136 A6 1.61895 0.00000 0.00000 -0.00017 -0.00017 1.61879 A7 1.89825 0.00000 0.00000 -0.00003 -0.00003 1.89822 A8 2.20368 0.00000 0.00000 -0.00001 -0.00001 2.20368 A9 2.16739 0.00000 0.00000 0.00002 0.00002 2.16741 A10 1.86970 0.00000 0.00000 0.00004 0.00004 1.86975 A11 1.85352 0.00000 0.00000 -0.00004 -0.00004 1.85348 A12 2.33116 0.00000 0.00000 0.00006 0.00006 2.33121 A13 2.10822 0.00000 0.00000 0.00005 0.00005 2.10827 A14 1.64181 0.00000 0.00000 -0.00008 -0.00008 1.64173 A15 2.08779 0.00000 0.00000 0.00004 0.00004 2.08783 A16 1.40138 0.00000 0.00000 -0.00003 -0.00003 1.40135 A17 1.69299 0.00000 0.00000 0.00019 0.00019 1.69318 A18 1.60166 0.00000 0.00000 0.00008 0.00008 1.60174 A19 1.89412 0.00000 0.00000 0.00000 0.00000 1.89412 A20 2.18982 0.00000 0.00000 -0.00005 -0.00005 2.18977 A21 2.19919 0.00000 0.00000 0.00005 0.00005 2.19924 A22 1.91933 0.00000 0.00000 0.00002 0.00002 1.91935 A23 2.17335 0.00000 0.00000 -0.00001 -0.00001 2.17334 A24 2.18859 0.00000 0.00000 0.00000 0.00000 2.18859 A25 1.89822 0.00000 0.00000 0.00001 0.00001 1.89824 A26 2.20367 0.00000 0.00000 0.00001 0.00001 2.20368 A27 2.16740 0.00000 0.00000 0.00000 0.00000 2.16740 A28 1.76847 0.00000 0.00000 0.00004 0.00004 1.76851 A29 1.91064 0.00000 0.00000 0.00001 0.00001 1.91065 A30 2.01073 0.00000 0.00000 -0.00002 -0.00002 2.01071 A31 1.89560 0.00000 0.00000 0.00000 0.00000 1.89560 A32 2.00673 0.00000 0.00000 -0.00001 -0.00001 2.00672 A33 1.86805 0.00000 0.00000 -0.00001 -0.00001 1.86804 A34 1.86972 0.00000 0.00000 0.00000 0.00000 1.86972 A35 1.76500 0.00000 0.00000 0.00012 0.00012 1.76512 A36 0.95212 0.00000 0.00000 0.00002 0.00002 0.95213 A37 1.85349 0.00000 0.00000 0.00001 0.00001 1.85350 A38 1.47318 0.00000 0.00000 -0.00006 -0.00006 1.47312 A39 1.41026 0.00000 0.00000 -0.00002 -0.00002 1.41024 A40 2.10826 0.00000 0.00000 -0.00003 -0.00003 2.10823 A41 2.33118 0.00000 0.00000 0.00000 0.00000 2.33118 A42 2.30793 0.00000 0.00000 0.00015 0.00015 2.30807 A43 2.71205 0.00000 0.00000 0.00015 0.00015 2.71220 A44 2.08782 0.00000 0.00000 -0.00002 -0.00002 2.08780 A45 1.64172 0.00000 0.00000 0.00011 0.00011 1.64183 A46 1.57586 0.00000 0.00000 -0.00005 -0.00005 1.57582 A47 0.91538 0.00000 0.00000 0.00004 0.00004 0.91542 A48 1.27181 0.00000 0.00000 -0.00009 -0.00009 1.27173 A49 1.15047 0.00000 0.00000 -0.00001 -0.00001 1.15046 A50 1.40139 0.00000 0.00000 -0.00006 -0.00006 1.40133 A51 1.89411 0.00000 0.00000 0.00001 0.00001 1.89412 A52 2.19923 0.00000 0.00000 -0.00001 -0.00001 2.19923 A53 2.18979 0.00000 0.00000 0.00000 0.00000 2.18979 A54 1.91934 0.00000 0.00000 0.00000 0.00000 1.91934 A55 2.18860 0.00000 0.00000 -0.00001 -0.00001 2.18859 A56 2.17334 0.00000 0.00000 0.00001 0.00001 2.17335 A57 1.76850 0.00000 0.00000 -0.00002 -0.00002 1.76848 A58 1.70091 0.00000 0.00000 -0.00015 -0.00015 1.70076 A59 2.01071 0.00000 0.00000 0.00002 0.00002 2.01073 A60 1.91063 0.00000 0.00000 0.00002 0.00002 1.91064 A61 2.00671 0.00000 0.00000 0.00003 0.00003 2.00674 A62 1.89564 0.00000 0.00000 -0.00006 -0.00006 1.89557 A63 2.56321 0.00000 0.00000 0.00009 0.00009 2.56330 A64 1.86804 0.00000 0.00000 0.00001 0.00001 1.86805 D1 0.54836 0.00000 0.00000 0.00012 0.00012 0.54849 D2 -1.35244 0.00000 0.00000 0.00010 0.00010 -1.35234 D3 2.46870 0.00000 0.00000 0.00003 0.00003 2.46873 D4 0.56789 0.00000 0.00000 0.00001 0.00001 0.56790 D5 -1.69051 0.00000 0.00000 0.00010 0.00010 -1.69041 D6 2.69187 0.00000 0.00000 0.00007 0.00007 2.69194 D7 1.11698 0.00000 0.00000 0.00010 0.00010 1.11708 D8 -1.96063 0.00000 0.00000 0.00012 0.00012 -1.96051 D9 1.26981 0.00000 0.00000 0.00011 0.00011 1.26993 D10 -1.80780 0.00000 0.00000 0.00013 0.00013 -1.80767 D11 -0.18502 0.00000 0.00000 -0.00010 -0.00010 -0.18511 D12 3.02056 0.00000 0.00000 -0.00008 -0.00008 3.02048 D13 3.12967 0.00000 0.00000 0.00005 0.00005 3.12972 D14 0.05206 0.00000 0.00000 0.00007 0.00007 0.05213 D15 -1.08715 0.00000 0.00000 -0.00004 -0.00004 -1.08719 D16 -0.28780 0.00000 0.00000 0.00000 0.00000 -0.28780 D17 1.09043 0.00000 0.00000 0.00000 0.00000 1.09043 D18 -3.08706 0.00000 0.00000 0.00004 0.00004 -3.08703 D19 -1.46646 0.00000 0.00000 -0.00009 -0.00009 -1.46654 D20 -0.66711 0.00000 0.00000 -0.00005 -0.00005 -0.66716 D21 0.71112 0.00000 0.00000 -0.00005 -0.00005 0.71108 D22 2.81682 0.00000 0.00000 -0.00001 -0.00001 2.81680 D23 0.35109 0.00000 0.00000 0.00017 0.00017 0.35127 D24 1.15044 0.00000 0.00000 0.00021 0.00021 1.15065 D25 2.52867 0.00000 0.00000 0.00021 0.00021 2.52889 D26 -1.64882 0.00000 0.00000 0.00025 0.00025 -1.64857 D27 -2.95917 0.00000 0.00000 0.00003 0.00003 -2.95915 D28 -2.15983 0.00000 0.00000 0.00006 0.00006 -2.15976 D29 -0.78159 0.00000 0.00000 0.00007 0.00007 -0.78153 D30 1.32410 0.00000 0.00000 0.00010 0.00010 1.32420 D31 1.07257 0.00000 0.00000 0.00001 0.00001 1.07258 D32 -0.86445 0.00000 0.00000 -0.00005 -0.00005 -0.86450 D33 2.20473 0.00000 0.00000 0.00001 0.00001 2.20473 D34 -1.57031 0.00000 0.00000 0.00025 0.00025 -1.57006 D35 1.56066 0.00000 0.00000 -0.00004 -0.00004 1.56063 D36 0.30509 0.00000 0.00000 0.00014 0.00014 0.30523 D37 -2.84713 0.00000 0.00000 -0.00014 -0.00014 -2.84727 D38 -1.65364 0.00000 0.00000 0.00027 0.00027 -1.65337 D39 1.47733 0.00000 0.00000 -0.00001 -0.00001 1.47731 D40 2.75831 0.00000 0.00000 0.00022 0.00022 2.75853 D41 -0.39390 0.00000 0.00000 -0.00007 -0.00007 -0.39397 D42 -0.39072 0.00000 0.00000 -0.00019 -0.00019 -0.39091 D43 -2.57100 0.00000 0.00000 -0.00022 -0.00022 -2.57122 D44 1.62033 0.00000 0.00000 -0.00020 -0.00020 1.62013 D45 2.01337 0.00000 0.00000 -0.00018 -0.00018 2.01318 D46 -0.16691 0.00000 0.00000 -0.00021 -0.00021 -0.16712 D47 -2.25876 0.00000 0.00000 -0.00019 -0.00019 -2.25896 D48 -2.85364 0.00000 0.00000 -0.00027 -0.00027 -2.85390 D49 1.24927 0.00000 0.00000 -0.00030 -0.00030 1.24898 D50 -0.84258 0.00000 0.00000 -0.00028 -0.00028 -0.84286 D51 -1.72543 0.00000 0.00000 -0.00015 -0.00015 -1.72558 D52 1.35281 0.00000 0.00000 -0.00009 -0.00009 1.35272 D53 -0.08063 0.00000 0.00000 0.00000 0.00000 -0.08063 D54 2.99761 0.00000 0.00000 0.00007 0.00007 2.99768 D55 3.07174 0.00000 0.00000 -0.00011 -0.00011 3.07163 D56 -0.13321 0.00000 0.00000 -0.00004 -0.00004 -0.13325 D57 0.14015 0.00000 0.00000 -0.00003 -0.00003 0.14012 D58 2.01542 0.00000 0.00000 0.00011 0.00011 2.01554 D59 -0.29614 0.00000 0.00000 -0.00002 -0.00002 -0.29616 D60 -0.70359 0.00000 0.00000 -0.00004 -0.00004 -0.70363 D61 -1.81447 0.00000 0.00000 0.00006 0.00006 -1.81441 D62 0.05685 0.00000 0.00000 -0.00007 -0.00007 0.05677 D63 -1.57006 0.00000 0.00000 -0.00025 -0.00025 -1.57031 D64 0.30522 0.00000 0.00000 -0.00011 -0.00011 0.30510 D65 -2.00634 0.00000 0.00000 -0.00025 -0.00025 -2.00659 D66 -2.41379 0.00000 0.00000 -0.00027 -0.00027 -2.41406 D67 2.75851 0.00000 0.00000 -0.00016 -0.00016 2.75835 D68 -1.65336 0.00000 0.00000 -0.00030 -0.00030 -1.65366 D69 1.56068 0.00000 0.00000 -0.00014 -0.00014 1.56054 D70 -2.84723 0.00000 0.00000 0.00000 0.00000 -2.84723 D71 1.12440 0.00000 0.00000 -0.00014 -0.00014 1.12426 D72 0.71695 0.00000 0.00000 -0.00016 -0.00016 0.71679 D73 -0.39394 0.00000 0.00000 -0.00005 -0.00005 -0.39399 D74 1.47738 0.00000 0.00000 -0.00019 -0.00019 1.47719 D75 -0.18513 0.00000 0.00000 0.00011 0.00011 -0.18502 D76 3.12972 0.00000 0.00000 -0.00006 -0.00006 3.12967 D77 3.02050 0.00000 0.00000 0.00004 0.00004 3.02054 D78 0.05217 0.00000 0.00000 -0.00012 -0.00012 0.05205 D79 0.35127 0.00000 0.00000 -0.00016 -0.00016 0.35111 D80 -1.64859 0.00000 0.00000 -0.00018 -0.00018 -1.64877 D81 2.52887 0.00000 0.00000 -0.00016 -0.00016 2.52870 D82 -2.95916 0.00000 0.00000 0.00000 0.00000 -2.95916 D83 1.32416 0.00000 0.00000 -0.00002 -0.00002 1.32414 D84 -0.78156 0.00000 0.00000 0.00000 0.00000 -0.78157 D85 1.55855 0.00000 0.00000 0.00021 0.00021 1.55876 D86 -0.39091 0.00000 0.00000 0.00016 0.00016 -0.39074 D87 1.30686 0.00000 0.00000 0.00014 0.00014 1.30701 D88 1.41653 0.00000 0.00000 0.00027 0.00027 1.41680 D89 -2.85389 0.00000 0.00000 0.00022 0.00022 -2.85367 D90 2.01316 0.00000 0.00000 0.00022 0.00022 2.01338 D91 -2.71359 0.00000 0.00000 0.00023 0.00023 -2.71336 D92 1.62014 0.00000 0.00000 0.00019 0.00019 1.62033 D93 -2.96528 0.00000 0.00000 0.00017 0.00017 -2.96511 D94 -2.85561 0.00000 0.00000 0.00030 0.00030 -2.85531 D95 -0.84284 0.00000 0.00000 0.00024 0.00024 -0.84260 D96 -2.25898 0.00000 0.00000 0.00025 0.00025 -2.25874 D97 -0.62174 0.00000 0.00000 0.00022 0.00022 -0.62152 D98 -2.57119 0.00000 0.00000 0.00017 0.00017 -2.57102 D99 -0.87342 0.00000 0.00000 0.00015 0.00015 -0.87327 D100 -0.76375 0.00000 0.00000 0.00028 0.00028 -0.76347 D101 1.24901 0.00000 0.00000 0.00022 0.00022 1.24924 D102 -0.16713 0.00000 0.00000 0.00023 0.00023 -0.16690 D103 0.60196 0.00000 0.00000 -0.00006 -0.00006 0.60190 D104 3.12612 0.00000 0.00000 -0.00023 -0.00023 3.12590 D105 -1.26270 0.00000 0.00000 -0.00004 -0.00004 -1.26274 D106 1.26147 0.00000 0.00000 -0.00021 -0.00021 1.26126 D107 2.71250 0.00000 0.00000 -0.00008 -0.00008 2.71242 D108 -1.04652 0.00000 0.00000 -0.00025 -0.00025 -1.04677 D109 -2.21818 0.00000 0.00000 -0.00011 -0.00011 -2.21829 D110 0.30599 0.00000 0.00000 -0.00028 -0.00028 0.30571 D111 -0.08062 0.00000 0.00000 -0.00003 -0.00003 -0.08065 D112 2.99767 0.00000 0.00000 -0.00005 -0.00005 2.99762 D113 3.07153 0.00000 0.00000 0.00025 0.00025 3.07178 D114 -0.13337 0.00000 0.00000 0.00023 0.00023 -0.13313 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000706 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-3.252293D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.8974 -DE/DX = 0.0 ! ! R2 R(1,8) 2.9486 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3693 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5052 -DE/DX = 0.0 ! ! R5 R(1,18) 1.0843 -DE/DX = 0.0 ! ! R6 R(2,7) 1.9623 -DE/DX = 0.0 ! ! R7 R(2,9) 1.4179 -DE/DX = 0.0 ! ! R8 R(2,13) 1.5259 -DE/DX = 0.0 ! ! R9 R(2,16) 2.3883 -DE/DX = 0.0 ! ! R10 R(2,17) 1.0883 -DE/DX = 0.0 ! ! R11 R(3,4) 1.4232 -DE/DX = 0.0 ! ! R12 R(3,7) 1.4179 -DE/DX = 0.0 ! ! R13 R(3,8) 1.0828 -DE/DX = 0.0 ! ! R14 R(4,5) 1.3693 -DE/DX = 0.0 ! ! R15 R(4,21) 1.0858 -DE/DX = 0.0 ! ! R16 R(5,6) 1.5052 -DE/DX = 0.0 ! ! R17 R(5,22) 1.0843 -DE/DX = 0.0 ! ! R18 R(6,7) 1.5259 -DE/DX = 0.0 ! ! R19 R(6,19) 1.1037 -DE/DX = 0.0 ! ! R20 R(6,20) 1.0943 -DE/DX = 0.0 ! ! R21 R(7,13) 2.7084 -DE/DX = 0.0 ! ! R22 R(7,14) 2.681 -DE/DX = 0.0 ! ! R23 R(7,16) 1.0883 -DE/DX = 0.0 ! ! R24 R(7,17) 2.3883 -DE/DX = 0.0 ! ! R25 R(9,10) 1.4232 -DE/DX = 0.0 ! ! R26 R(9,11) 1.0828 -DE/DX = 0.0 ! ! R27 R(10,12) 1.0858 -DE/DX = 0.0 ! ! R28 R(13,14) 1.0943 -DE/DX = 0.0 ! ! R29 R(13,15) 1.1037 -DE/DX = 0.0 ! ! A1 A(3,1,10) 87.392 -DE/DX = 0.0 ! ! A2 A(3,1,13) 76.3161 -DE/DX = 0.0 ! ! A3 A(3,1,18) 111.8009 -DE/DX = 0.0 ! ! A4 A(8,1,10) 106.8852 -DE/DX = 0.0 ! ! A5 A(8,1,13) 78.5651 -DE/DX = 0.0 ! ! A6 A(8,1,18) 92.7593 -DE/DX = 0.0 ! ! A7 A(10,1,13) 108.7618 -DE/DX = 0.0 ! ! A8 A(10,1,18) 126.2618 -DE/DX = 0.0 ! ! A9 A(13,1,18) 124.1824 -DE/DX = 0.0 ! ! A10 A(7,2,9) 107.126 -DE/DX = 0.0 ! ! A11 A(9,2,13) 106.1987 -DE/DX = 0.0 ! ! A12 A(9,2,16) 133.5655 -DE/DX = 0.0 ! ! A13 A(9,2,17) 120.792 -DE/DX = 0.0 ! ! A14 A(13,2,16) 94.0686 -DE/DX = 0.0 ! ! A15 A(13,2,17) 119.6215 -DE/DX = 0.0 ! ! A16 A(16,2,17) 80.2933 -DE/DX = 0.0 ! ! A17 A(1,3,4) 97.0013 -DE/DX = 0.0 ! ! A18 A(1,3,7) 91.7683 -DE/DX = 0.0 ! ! A19 A(4,3,7) 108.5251 -DE/DX = 0.0 ! ! A20 A(4,3,8) 125.4673 -DE/DX = 0.0 ! ! A21 A(7,3,8) 126.0045 -DE/DX = 0.0 ! ! A22 A(3,4,5) 109.9695 -DE/DX = 0.0 ! ! A23 A(3,4,21) 124.524 -DE/DX = 0.0 ! ! A24 A(5,4,21) 125.3972 -DE/DX = 0.0 ! ! A25 A(4,5,6) 108.7602 -DE/DX = 0.0 ! ! A26 A(4,5,22) 126.2612 -DE/DX = 0.0 ! ! A27 A(6,5,22) 124.183 -DE/DX = 0.0 ! ! A28 A(5,6,7) 101.3261 -DE/DX = 0.0 ! ! A29 A(5,6,19) 109.4718 -DE/DX = 0.0 ! ! A30 A(5,6,20) 115.2061 -DE/DX = 0.0 ! ! A31 A(7,6,19) 108.61 -DE/DX = 0.0 ! ! A32 A(7,6,20) 114.9771 -DE/DX = 0.0 ! ! A33 A(19,6,20) 107.0315 -DE/DX = 0.0 ! ! A34 A(2,7,3) 107.1272 -DE/DX = 0.0 ! ! A35 A(2,7,6) 101.1269 -DE/DX = 0.0 ! ! A36 A(2,7,14) 54.5523 -DE/DX = 0.0 ! ! A37 A(3,7,6) 106.1972 -DE/DX = 0.0 ! ! A38 A(3,7,13) 84.4071 -DE/DX = 0.0 ! ! A39 A(3,7,14) 80.802 -DE/DX = 0.0 ! ! A40 A(3,7,16) 120.7943 -DE/DX = 0.0 ! ! A41 A(3,7,17) 133.5669 -DE/DX = 0.0 ! ! A42 A(6,7,13) 132.2344 -DE/DX = 0.0 ! ! A43 A(6,7,14) 155.3893 -DE/DX = 0.0 ! ! A44 A(6,7,16) 119.6233 -DE/DX = 0.0 ! ! A45 A(6,7,17) 94.0635 -DE/DX = 0.0 ! ! A46 A(13,7,16) 90.2903 -DE/DX = 0.0 ! ! A47 A(13,7,17) 52.4473 -DE/DX = 0.0 ! ! A48 A(14,7,16) 72.8695 -DE/DX = 0.0 ! ! A49 A(14,7,17) 65.9169 -DE/DX = 0.0 ! ! A50 A(16,7,17) 80.2938 -DE/DX = 0.0 ! ! A51 A(2,9,10) 108.5245 -DE/DX = 0.0 ! ! A52 A(2,9,11) 126.0067 -DE/DX = 0.0 ! ! A53 A(10,9,11) 125.4657 -DE/DX = 0.0 ! ! A54 A(1,10,9) 109.9703 -DE/DX = 0.0 ! ! A55 A(1,10,12) 125.3973 -DE/DX = 0.0 ! ! A56 A(9,10,12) 124.5233 -DE/DX = 0.0 ! ! A57 A(1,13,2) 101.3278 -DE/DX = 0.0 ! ! A58 A(1,13,7) 97.455 -DE/DX = 0.0 ! ! A59 A(1,13,14) 115.2053 -DE/DX = 0.0 ! ! A60 A(1,13,15) 109.4708 -DE/DX = 0.0 ! ! A61 A(2,13,14) 114.9759 -DE/DX = 0.0 ! ! A62 A(2,13,15) 108.6121 -DE/DX = 0.0 ! ! A63 A(7,13,15) 146.8612 -DE/DX = 0.0 ! ! A64 A(14,13,15) 107.031 -DE/DX = 0.0 ! ! D1 D(10,1,3,4) 31.4188 -DE/DX = 0.0 ! ! D2 D(10,1,3,7) -77.4893 -DE/DX = 0.0 ! ! D3 D(13,1,3,4) 141.4459 -DE/DX = 0.0 ! ! D4 D(13,1,3,7) 32.5378 -DE/DX = 0.0 ! ! D5 D(18,1,3,4) -96.8593 -DE/DX = 0.0 ! ! D6 D(18,1,3,7) 154.2327 -DE/DX = 0.0 ! ! D7 D(3,1,10,9) 63.9982 -DE/DX = 0.0 ! ! D8 D(3,1,10,12) -112.3359 -DE/DX = 0.0 ! ! D9 D(8,1,10,9) 72.7549 -DE/DX = 0.0 ! ! D10 D(8,1,10,12) -103.5792 -DE/DX = 0.0 ! ! D11 D(13,1,10,9) -10.6008 -DE/DX = 0.0 ! ! D12 D(13,1,10,12) 173.0651 -DE/DX = 0.0 ! ! D13 D(18,1,10,9) 179.3169 -DE/DX = 0.0 ! ! D14 D(18,1,10,12) 2.9829 -DE/DX = 0.0 ! ! D15 D(3,1,13,2) -62.289 -DE/DX = 0.0 ! ! D16 D(3,1,13,7) -16.4898 -DE/DX = 0.0 ! ! D17 D(3,1,13,14) 62.4771 -DE/DX = 0.0 ! ! D18 D(3,1,13,15) -176.8756 -DE/DX = 0.0 ! ! D19 D(8,1,13,2) -84.0218 -DE/DX = 0.0 ! ! D20 D(8,1,13,7) -38.2225 -DE/DX = 0.0 ! ! D21 D(8,1,13,14) 40.7444 -DE/DX = 0.0 ! ! D22 D(8,1,13,15) 161.3916 -DE/DX = 0.0 ! ! D23 D(10,1,13,2) 20.1162 -DE/DX = 0.0 ! ! D24 D(10,1,13,7) 65.9155 -DE/DX = 0.0 ! ! D25 D(10,1,13,14) 144.8824 -DE/DX = 0.0 ! ! D26 D(10,1,13,15) -94.4703 -DE/DX = 0.0 ! ! D27 D(18,1,13,2) -169.5481 -DE/DX = 0.0 ! ! D28 D(18,1,13,7) -123.7489 -DE/DX = 0.0 ! ! D29 D(18,1,13,14) -44.782 -DE/DX = 0.0 ! ! D30 D(18,1,13,15) 75.8653 -DE/DX = 0.0 ! ! D31 D(9,2,7,3) 61.4536 -DE/DX = 0.0 ! ! D32 D(9,2,7,6) -49.5293 -DE/DX = 0.0 ! ! D33 D(9,2,7,14) 126.3215 -DE/DX = 0.0 ! ! D34 D(7,2,9,10) -89.9719 -DE/DX = 0.0 ! ! D35 D(7,2,9,11) 89.4194 -DE/DX = 0.0 ! ! D36 D(13,2,9,10) 17.4802 -DE/DX = 0.0 ! ! D37 D(13,2,9,11) -163.1285 -DE/DX = 0.0 ! ! D38 D(16,2,9,10) -94.7467 -DE/DX = 0.0 ! ! D39 D(16,2,9,11) 84.6446 -DE/DX = 0.0 ! ! D40 D(17,2,9,10) 158.0396 -DE/DX = 0.0 ! ! D41 D(17,2,9,11) -22.5691 -DE/DX = 0.0 ! ! D42 D(9,2,13,1) -22.3869 -DE/DX = 0.0 ! ! D43 D(9,2,13,14) -147.3074 -DE/DX = 0.0 ! ! D44 D(9,2,13,15) 92.838 -DE/DX = 0.0 ! ! D45 D(16,2,13,1) 115.3575 -DE/DX = 0.0 ! ! D46 D(16,2,13,14) -9.5631 -DE/DX = 0.0 ! ! D47 D(16,2,13,15) -129.4177 -DE/DX = 0.0 ! ! D48 D(17,2,13,1) -163.5014 -DE/DX = 0.0 ! ! D49 D(17,2,13,14) 71.5781 -DE/DX = 0.0 ! ! D50 D(17,2,13,15) -48.2765 -DE/DX = 0.0 ! ! D51 D(1,3,4,5) -98.86 -DE/DX = 0.0 ! ! D52 D(1,3,4,21) 77.5101 -DE/DX = 0.0 ! ! D53 D(7,3,4,5) -4.6197 -DE/DX = 0.0 ! ! D54 D(7,3,4,21) 171.7504 -DE/DX = 0.0 ! ! D55 D(8,3,4,5) 175.9978 -DE/DX = 0.0 ! ! D56 D(8,3,4,21) -7.6322 -DE/DX = 0.0 ! ! D57 D(1,3,7,2) 8.0299 -DE/DX = 0.0 ! ! D58 D(1,3,7,6) 115.4752 -DE/DX = 0.0 ! ! D59 D(1,3,7,13) -16.9673 -DE/DX = 0.0 ! ! D60 D(1,3,7,14) -40.3125 -DE/DX = 0.0 ! ! D61 D(1,3,7,16) -103.9616 -DE/DX = 0.0 ! ! D62 D(1,3,7,17) 3.257 -DE/DX = 0.0 ! ! D63 D(4,3,7,2) -89.9578 -DE/DX = 0.0 ! ! D64 D(4,3,7,6) 17.4876 -DE/DX = 0.0 ! ! D65 D(4,3,7,13) -114.955 -DE/DX = 0.0 ! ! D66 D(4,3,7,14) -138.3002 -DE/DX = 0.0 ! ! D67 D(4,3,7,16) 158.0508 -DE/DX = 0.0 ! ! D68 D(4,3,7,17) -94.7306 -DE/DX = 0.0 ! ! D69 D(8,3,7,2) 89.4206 -DE/DX = 0.0 ! ! D70 D(8,3,7,6) -163.1341 -DE/DX = 0.0 ! ! D71 D(8,3,7,13) 64.4234 -DE/DX = 0.0 ! ! D72 D(8,3,7,14) 41.0782 -DE/DX = 0.0 ! ! D73 D(8,3,7,16) -22.5709 -DE/DX = 0.0 ! ! D74 D(8,3,7,17) 84.6477 -DE/DX = 0.0 ! ! D75 D(3,4,5,6) -10.6073 -DE/DX = 0.0 ! ! D76 D(3,4,5,22) 179.32 -DE/DX = 0.0 ! ! D77 D(21,4,5,6) 173.0616 -DE/DX = 0.0 ! ! D78 D(21,4,5,22) 2.9889 -DE/DX = 0.0 ! ! D79 D(4,5,6,7) 20.1265 -DE/DX = 0.0 ! ! D80 D(4,5,6,19) -94.4574 -DE/DX = 0.0 ! ! D81 D(4,5,6,20) 144.8934 -DE/DX = 0.0 ! ! D82 D(22,5,6,7) -169.5473 -DE/DX = 0.0 ! ! D83 D(22,5,6,19) 75.8689 -DE/DX = 0.0 ! ! D84 D(22,5,6,20) -44.7804 -DE/DX = 0.0 ! ! D85 D(5,6,7,2) 89.2981 -DE/DX = 0.0 ! ! D86 D(5,6,7,3) -22.3973 -DE/DX = 0.0 ! ! D87 D(5,6,7,13) 74.8777 -DE/DX = 0.0 ! ! D88 D(5,6,7,14) 81.1613 -DE/DX = 0.0 ! ! D89 D(5,6,7,16) -163.5158 -DE/DX = 0.0 ! ! D90 D(5,6,7,17) 115.3454 -DE/DX = 0.0 ! ! D91 D(19,6,7,2) -155.4774 -DE/DX = 0.0 ! ! D92 D(19,6,7,3) 92.8272 -DE/DX = 0.0 ! ! D93 D(19,6,7,13) -169.8978 -DE/DX = 0.0 ! ! D94 D(19,6,7,14) -163.6142 -DE/DX = 0.0 ! ! D95 D(19,6,7,16) -48.2913 -DE/DX = 0.0 ! ! D96 D(19,6,7,17) -129.4301 -DE/DX = 0.0 ! ! D97 D(20,6,7,2) -35.6228 -DE/DX = 0.0 ! ! D98 D(20,6,7,3) -147.3182 -DE/DX = 0.0 ! ! D99 D(20,6,7,13) -50.0433 -DE/DX = 0.0 ! ! D100 D(20,6,7,14) -43.7596 -DE/DX = 0.0 ! ! D101 D(20,6,7,16) 71.5633 -DE/DX = 0.0 ! ! D102 D(20,6,7,17) -9.5756 -DE/DX = 0.0 ! ! D103 D(3,7,13,1) 34.4895 -DE/DX = 0.0 ! ! D104 D(3,7,13,15) 179.1136 -DE/DX = 0.0 ! ! D105 D(6,7,13,1) -72.3474 -DE/DX = 0.0 ! ! D106 D(6,7,13,15) 72.2768 -DE/DX = 0.0 ! ! D107 D(16,7,13,1) 155.4146 -DE/DX = 0.0 ! ! D108 D(16,7,13,15) -59.9613 -DE/DX = 0.0 ! ! D109 D(17,7,13,1) -127.0924 -DE/DX = 0.0 ! ! D110 D(17,7,13,15) 17.5317 -DE/DX = 0.0 ! ! D111 D(2,9,10,1) -4.619 -DE/DX = 0.0 ! ! D112 D(2,9,10,12) 171.754 -DE/DX = 0.0 ! ! D113 D(11,9,10,1) 175.9856 -DE/DX = 0.0 ! ! D114 D(11,9,10,12) -7.6414 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.859236 0.988415 -0.278608 2 6 0 0.899634 -1.072776 0.293422 3 6 0 -0.776769 0.377582 -1.314711 4 6 0 -1.514218 1.170323 -0.391014 5 6 0 -2.005512 0.381244 0.614508 6 6 0 -1.808068 -1.062520 0.237247 7 6 0 -0.712363 -0.949190 -0.818730 8 1 0 -0.332323 0.735375 -2.234953 9 6 0 0.742670 -0.151770 1.359990 10 6 0 1.278763 1.103283 0.956243 11 1 0 0.283460 -0.359771 2.318240 12 1 0 1.180758 2.024939 1.521872 13 6 0 1.947310 -0.470553 -0.638344 14 1 0 1.807342 -0.698153 -1.699530 15 1 0 2.939284 -0.860820 -0.352116 16 1 0 -0.522019 -1.785720 -1.488365 17 1 0 0.897230 -2.145221 0.478499 18 1 0 2.337724 1.783950 -0.838850 19 1 0 -2.724004 -1.445299 -0.245235 20 1 0 -1.579540 -1.734740 1.069954 21 1 0 -1.613191 2.250083 -0.448547 22 1 0 -2.594967 0.714482 1.461380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.344475 0.000000 3 C 2.897439 2.738605 0.000000 4 C 3.380224 3.365506 1.423196 0.000000 5 C 4.012803 3.264529 2.287293 1.369339 0.000000 6 C 4.233386 2.708304 2.355004 2.338086 1.505245 7 C 3.264838 1.962318 1.417910 2.306133 2.344453 8 H 2.948601 3.343622 1.082771 2.232973 3.323312 9 C 2.287301 1.417906 3.121368 3.147617 2.896957 10 C 1.369306 2.306144 3.147871 3.101667 3.380028 11 H 3.323295 2.233368 3.855659 3.593451 2.948084 12 H 2.185506 3.344242 3.819935 3.413560 3.698291 13 C 1.505242 1.525937 2.932135 3.838727 4.233202 14 H 2.205953 2.221741 2.825407 4.029415 4.588870 15 H 2.142797 2.149840 4.033520 4.894970 5.189229 16 H 3.850937 2.388337 2.185161 3.305576 3.364306 17 H 3.364275 1.088301 3.518865 4.190939 3.850641 18 H 1.084296 3.392790 3.450273 3.926137 4.789941 19 H 5.189428 3.682347 2.873742 2.885535 2.142812 20 H 4.589050 2.680952 3.285266 3.252397 2.205963 21 H 3.698437 4.231572 2.226231 1.085812 2.185535 22 H 4.789835 4.095199 3.335570 2.192527 1.084296 6 7 8 9 10 6 C 0.000000 7 C 1.525942 0.000000 8 H 3.394410 2.233356 0.000000 9 C 2.931942 2.738581 3.855678 0.000000 10 C 3.838774 3.365674 3.593701 1.423224 0.000000 11 H 3.032965 3.343599 4.723357 1.082765 2.232978 12 H 4.485057 4.231757 4.250426 2.226249 1.085813 13 C 3.901275 2.708412 3.033175 2.355020 2.338081 14 H 4.117652 2.680997 2.630560 3.285229 3.252337 15 H 4.788046 3.682399 4.098332 2.873877 2.885625 16 H 2.270391 1.088313 2.636152 3.518858 4.191093 17 H 2.923881 2.388322 4.143966 2.185123 3.305538 18 H 5.142759 4.095546 3.190261 3.335582 2.192502 19 H 1.103742 2.149818 3.799270 4.033335 4.894993 20 H 1.094306 2.221758 4.310386 2.825346 4.029542 21 H 3.388456 3.344230 2.669497 3.819659 3.413501 22 H 2.296835 3.392772 4.333922 3.449710 3.925827 11 12 13 14 15 11 H 0.000000 12 H 2.669491 0.000000 13 C 3.394416 3.388453 0.000000 14 H 4.310359 4.264419 1.094308 0.000000 15 H 3.799375 3.864174 1.103742 1.767280 0.000000 16 H 4.143955 5.146075 2.924002 2.579402 3.758606 17 H 2.636132 4.308044 2.270357 2.768776 2.551390 18 H 4.333908 2.640010 2.296826 2.680096 2.755647 19 H 4.098123 5.514742 4.788093 4.817291 5.694371 20 H 2.630500 4.686007 4.117660 4.496168 4.817239 21 H 4.250145 3.426280 4.484981 4.685841 5.514712 22 H 3.189604 3.997131 5.142512 5.600645 6.033099 16 17 18 19 20 16 H 0.000000 17 H 2.451951 0.000000 18 H 4.619799 4.387347 0.000000 19 H 2.551469 3.758592 6.033367 0.000000 20 H 2.768744 2.579284 5.600864 1.767285 0.000000 21 H 4.308084 5.145904 3.997418 3.864077 4.264481 22 H 4.387382 4.619459 5.546734 2.755692 2.680112 21 22 21 H 0.000000 22 H 2.640034 0.000000 Stoichiometry C10H12 Framework group C1[X(C10H12)] Deg. of freedom 60 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 -1.942929 0.704373 0.501286 2 6 0 -0.807773 -1.052916 -0.556976 3 6 0 0.758841 0.111515 1.363904 4 6 0 1.400620 1.172863 0.665945 5 6 0 1.942647 0.704701 -0.501154 6 6 0 1.887848 -0.799514 -0.491201 7 6 0 0.807943 -1.053128 0.556646 8 1 0 0.301789 0.188917 2.342426 9 6 0 -0.758655 0.112050 -1.363759 10 6 0 -1.400739 1.173048 -0.665493 11 1 0 -0.301590 0.189890 -2.342233 12 1 0 -1.400238 2.210246 -0.986756 13 6 0 -1.887796 -0.799824 0.490870 14 1 0 -1.705849 -1.266243 1.463936 15 1 0 -2.844813 -1.200455 0.114228 16 1 0 0.709718 -2.042463 0.999356 17 1 0 -0.709499 -2.042041 -1.000115 18 1 0 -2.481816 1.289129 1.238415 19 1 0 2.844954 -1.200067 -0.114703 20 1 0 1.705954 -1.265684 -1.464395 21 1 0 1.400005 2.209943 0.987587 22 1 0 2.481342 1.289816 -1.238139 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3861176 1.2977178 1.2398818 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18897 -10.18896 -10.18107 -10.18107 -10.17651 Alpha occ. eigenvalues -- -10.17651 -10.17330 -10.17328 -10.17152 -10.17151 Alpha occ. eigenvalues -- -0.85673 -0.82967 -0.70913 -0.69760 -0.68339 Alpha occ. eigenvalues -- -0.67487 -0.55236 -0.54264 -0.52423 -0.50876 Alpha occ. eigenvalues -- -0.50711 -0.49236 -0.44326 -0.41434 -0.38416 Alpha occ. eigenvalues -- -0.37175 -0.36505 -0.36121 -0.35582 -0.35147 Alpha occ. eigenvalues -- -0.34874 -0.33355 -0.30783 -0.25357 -0.25078 Alpha occ. eigenvalues -- -0.16822 Alpha virt. eigenvalues -- -0.02977 0.04303 0.05054 0.10052 0.12817 Alpha virt. eigenvalues -- 0.13826 0.14804 0.14973 0.15946 0.16444 Alpha virt. eigenvalues -- 0.17326 0.17762 0.18195 0.19673 0.19842 Alpha virt. eigenvalues -- 0.21690 0.22958 0.23885 0.24160 0.24711 Alpha virt. eigenvalues -- 0.30824 0.33746 0.37078 0.37422 0.41722 Alpha virt. eigenvalues -- 0.43232 0.49662 0.51855 0.53867 0.56218 Alpha virt. eigenvalues -- 0.56336 0.57995 0.58248 0.59378 0.59507 Alpha virt. eigenvalues -- 0.60158 0.62447 0.62948 0.63770 0.66307 Alpha virt. eigenvalues -- 0.67870 0.70189 0.71999 0.72049 0.73681 Alpha virt. eigenvalues -- 0.78577 0.79422 0.80779 0.83611 0.83778 Alpha virt. eigenvalues -- 0.84910 0.85569 0.85718 0.85775 0.86819 Alpha virt. eigenvalues -- 0.87268 0.88426 0.90484 0.92821 0.93271 Alpha virt. eigenvalues -- 0.93362 0.96542 0.97436 0.98798 1.00450 Alpha virt. eigenvalues -- 1.08328 1.13359 1.16964 1.17931 1.21328 Alpha virt. eigenvalues -- 1.26751 1.28332 1.33686 1.36752 1.39297 Alpha virt. eigenvalues -- 1.42929 1.43034 1.47630 1.47796 1.52602 Alpha virt. eigenvalues -- 1.52738 1.55700 1.59798 1.63397 1.66462 Alpha virt. eigenvalues -- 1.71015 1.71172 1.82810 1.84373 1.89276 Alpha virt. eigenvalues -- 1.89753 1.96270 1.96681 1.99465 2.03458 Alpha virt. eigenvalues -- 2.05003 2.05925 2.08648 2.10625 2.12353 Alpha virt. eigenvalues -- 2.13415 2.16347 2.17116 2.22198 2.26836 Alpha virt. eigenvalues -- 2.27627 2.30984 2.32020 2.37698 2.40276 Alpha virt. eigenvalues -- 2.42366 2.43786 2.46769 2.49418 2.50821 Alpha virt. eigenvalues -- 2.54354 2.63253 2.65133 2.66961 2.67656 Alpha virt. eigenvalues -- 2.68341 2.70231 2.72971 2.73095 2.94033 Alpha virt. eigenvalues -- 2.95404 2.97987 2.98911 4.08388 4.17732 Alpha virt. eigenvalues -- 4.20256 4.35095 4.37013 4.41684 4.49794 Alpha virt. eigenvalues -- 4.61985 4.63958 4.66403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.018370 -0.076560 0.040622 -0.004814 -0.001792 0.000125 2 C -0.076560 5.090346 -0.034994 -0.009280 -0.008609 -0.022838 3 C 0.040622 -0.034994 4.980467 0.492185 -0.047129 -0.073713 4 C -0.004814 -0.009280 0.492185 4.802497 0.596817 -0.055896 5 C -0.001792 -0.008609 -0.047129 0.596817 5.018418 0.376127 6 C 0.000125 -0.022838 -0.073713 -0.055896 0.376127 5.079507 7 C -0.008600 0.133275 0.515080 -0.036899 -0.076556 0.373891 8 H 0.001296 -0.000628 0.363820 -0.043344 0.006071 0.006518 9 C -0.047123 0.515085 -0.042639 0.009275 0.040657 -0.007902 10 C 0.596877 -0.036894 0.009271 -0.005119 -0.004818 -0.000348 11 H 0.006069 -0.050881 -0.000055 -0.000242 0.001293 0.000283 12 H -0.055344 0.006477 0.000216 0.000418 -0.000127 -0.000017 13 C 0.376122 0.373898 -0.007900 -0.000348 0.000125 0.002465 14 H -0.030632 -0.036663 -0.001403 0.000397 0.000015 0.000296 15 H -0.034534 -0.028313 0.001554 -0.000052 -0.000045 -0.000078 16 H 0.000089 -0.021725 -0.042588 0.006792 0.004628 -0.042393 17 H 0.004628 0.360891 0.002554 0.000074 0.000090 -0.002771 18 H 0.363536 0.004654 -0.001940 0.000094 0.000012 -0.000002 19 H -0.000045 0.003740 0.000091 -0.003452 -0.034534 0.345406 20 H 0.000015 -0.003291 0.005516 0.004086 -0.030634 0.360365 21 H -0.000127 -0.000038 -0.051935 0.365138 -0.055344 0.007794 22 H 0.000012 0.000206 0.006851 -0.041496 0.363537 -0.048853 7 8 9 10 11 12 1 C -0.008600 0.001296 -0.047123 0.596877 0.006069 -0.055344 2 C 0.133275 -0.000628 0.515085 -0.036894 -0.050881 0.006477 3 C 0.515080 0.363820 -0.042639 0.009271 -0.000055 0.000216 4 C -0.036899 -0.043344 0.009275 -0.005119 -0.000242 0.000418 5 C -0.076556 0.006071 0.040657 -0.004818 0.001293 -0.000127 6 C 0.373891 0.006518 -0.007902 -0.000348 0.000283 -0.000017 7 C 5.090351 -0.050883 -0.034997 -0.009274 -0.000627 -0.000038 8 H -0.050883 0.596444 -0.000056 -0.000241 -0.000004 -0.000016 9 C -0.034997 -0.000056 4.980476 0.492145 0.363820 -0.051935 10 C -0.009274 -0.000241 0.492145 4.802469 -0.043340 0.365136 11 H -0.000627 -0.000004 0.363820 -0.043340 0.596434 -0.003037 12 H -0.000038 -0.000016 -0.051935 0.365136 -0.003037 0.614689 13 C -0.022833 0.000284 -0.073717 -0.055894 0.006518 0.007794 14 H -0.003292 0.001165 0.005515 0.004085 -0.000144 -0.000135 15 H 0.003739 0.000026 0.000093 -0.003453 -0.000199 -0.000192 16 H 0.360885 -0.003363 0.002555 0.000074 -0.000051 0.000004 17 H -0.021724 -0.000051 -0.042587 0.006791 -0.003363 -0.000133 18 H 0.000206 0.000064 0.006850 -0.041494 -0.000150 -0.004141 19 H -0.028314 -0.000199 0.001555 -0.000052 0.000026 -0.000001 20 H -0.036661 -0.000144 -0.001404 0.000397 0.001165 0.000003 21 H 0.006477 -0.003037 0.000216 0.000418 -0.000016 0.000104 22 H 0.004654 -0.000150 -0.001943 0.000095 0.000064 0.000020 13 14 15 16 17 18 1 C 0.376122 -0.030632 -0.034534 0.000089 0.004628 0.363536 2 C 0.373898 -0.036663 -0.028313 -0.021725 0.360891 0.004654 3 C -0.007900 -0.001403 0.001554 -0.042588 0.002554 -0.001940 4 C -0.000348 0.000397 -0.000052 0.006792 0.000074 0.000094 5 C 0.000125 0.000015 -0.000045 0.004628 0.000090 0.000012 6 C 0.002465 0.000296 -0.000078 -0.042393 -0.002771 -0.000002 7 C -0.022833 -0.003292 0.003739 0.360885 -0.021724 0.000206 8 H 0.000284 0.001165 0.000026 -0.003363 -0.000051 0.000064 9 C -0.073717 0.005515 0.000093 0.002555 -0.042587 0.006850 10 C -0.055894 0.004085 -0.003453 0.000074 0.006791 -0.041494 11 H 0.006518 -0.000144 -0.000199 -0.000051 -0.003363 -0.000150 12 H 0.007794 -0.000135 -0.000192 0.000004 -0.000133 -0.004141 13 C 5.079509 0.360364 0.345407 -0.002769 -0.042396 -0.048855 14 H 0.360364 0.595827 -0.037241 0.002560 0.000208 -0.000868 15 H 0.345407 -0.037241 0.598655 -0.000105 -0.000932 0.000730 16 H -0.002769 0.002560 -0.000105 0.608385 -0.002431 0.000004 17 H -0.042396 0.000208 -0.000932 -0.002431 0.608378 -0.000137 18 H -0.048855 -0.000868 0.000730 0.000004 -0.000137 0.598669 19 H -0.000078 -0.000009 0.000000 -0.000930 -0.000105 0.000000 20 H 0.000296 -0.000006 -0.000009 0.000207 0.002561 0.000000 21 H -0.000017 0.000003 -0.000001 -0.000133 0.000004 0.000020 22 H -0.000002 0.000000 0.000000 -0.000137 0.000004 0.000000 19 20 21 22 1 C -0.000045 0.000015 -0.000127 0.000012 2 C 0.003740 -0.003291 -0.000038 0.000206 3 C 0.000091 0.005516 -0.051935 0.006851 4 C -0.003452 0.004086 0.365138 -0.041496 5 C -0.034534 -0.030634 -0.055344 0.363537 6 C 0.345406 0.360365 0.007794 -0.048853 7 C -0.028314 -0.036661 0.006477 0.004654 8 H -0.000199 -0.000144 -0.003037 -0.000150 9 C 0.001555 -0.001404 0.000216 -0.001943 10 C -0.000052 0.000397 0.000418 0.000095 11 H 0.000026 0.001165 -0.000016 0.000064 12 H -0.000001 0.000003 0.000104 0.000020 13 C -0.000078 0.000296 -0.000017 -0.000002 14 H -0.000009 -0.000006 0.000003 0.000000 15 H 0.000000 -0.000009 -0.000001 0.000000 16 H -0.000930 0.000207 -0.000133 -0.000137 17 H -0.000105 0.002561 0.000004 0.000004 18 H 0.000000 0.000000 0.000020 0.000000 19 H 0.598652 -0.037240 -0.000192 0.000729 20 H -0.037240 0.595832 -0.000135 -0.000868 21 H -0.000192 -0.000135 0.614685 -0.004141 22 H 0.000729 -0.000868 -0.004141 0.598672 Mulliken atomic charges: 1 1 C -0.148189 2 C -0.157858 3 C -0.113931 4 C -0.076830 5 C -0.148200 6 C -0.297966 7 C -0.157860 8 H 0.126428 9 C -0.113938 10 C -0.076829 11 H 0.126435 12 H 0.120256 13 C -0.297974 14 H 0.139956 15 H 0.154947 16 H 0.130443 17 H 0.130448 18 H 0.122750 19 H 0.154951 20 H 0.139952 21 H 0.120259 22 H 0.122749 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025439 2 C -0.027409 3 C 0.012497 4 C 0.043428 5 C -0.025451 6 C -0.003063 7 C -0.027417 9 C 0.012497 10 C 0.043426 13 C -0.003070 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1189.7170 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4142 Z= -0.0002 Tot= 0.4142 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.9492 YY= -56.4450 ZZ= -58.4987 XY= 0.0004 XZ= -3.0627 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3182 YY= 2.1860 ZZ= 0.1323 XY= 0.0004 XZ= -3.0627 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0017 YYY= 2.5838 ZZZ= 0.0004 XYY= -0.0002 XXY= -1.3062 XXZ= 0.0000 XZZ= -0.0002 YZZ= 1.2792 YYZ= -0.0005 XYZ= -0.5968 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -895.7977 YYYY= -384.5120 ZZZZ= -339.0835 XXXY= 0.0006 XXXZ= -22.4663 YYYX= -0.0001 YYYZ= 0.0009 ZZZX= -12.6228 ZZZY= -0.0002 XXYY= -207.2667 XXZZ= -210.3681 YYZZ= -120.7062 XXYZ= 0.0029 YYXZ= -0.0529 ZZXY= 0.0029 N-N= 5.186911802760D+02 E-N=-1.935798042329D+03 KE= 3.843576920331D+02 1|1|UNPC-JAKE-PC|FTS|RB3LYP|6-31G(d)|C10H12|JAKE|11-Mar-2014|0||# opt= (calcfc,ts,noeigen) b3lyp/6-31g(d) geom=connectivity||Title Card Requi red||0,1|C,1.8592357877,0.988415356,-0.2786076503|C,0.8996344255,-1.07 27758659,0.2934218109|C,-0.7767693586,0.3775817985,-1.3147113057|C,-1. 5142180938,1.1703231196,-0.3910137733|C,-2.0055124204,0.3812438983,0.6 145075124|C,-1.8080678796,-1.0625198337,0.2372466587|C,-0.7123633479,- 0.9491901471,-0.8187297719|H,-0.3323226218,0.7353745341,-2.2349533191| C,0.7426703899,-0.1517700687,1.3599903767|C,1.2787633096,1.1032827948, 0.9562430531|H,0.2834601621,-0.3597709215,2.3182396216|H,1.1807577935, 2.0249385818,1.5218716906|C,1.9473103129,-0.4705526308,-0.6383440392|H ,1.8073420517,-0.6981533579,-1.6995301567|H,2.9392838742,-0.8608197612 ,-0.3521158648|H,-0.5220191522,-1.7857201247,-1.4883646987|H,0.8972299 714,-2.1452210117,0.4784994045|H,2.3377240336,1.7839500742,-0.83884993 81|H,-2.7240036365,-1.4452987851,-0.2452351767|H,-1.5795402689,-1.7347 403437,1.0699537519|H,-1.6131911308,2.2500834475,-0.4485473427|H,-2.59 49672016,0.7144822471,1.4613801569||Version=IA32W-G09RevB.01|State=1-A |HF=-388.1712419|RMSD=5.377e-009|RMSF=2.966e-006|Dipole=0.0155009,-0.1 572621,-0.0398722|Quadrupole=-1.7079689,1.6079798,0.0999891,0.2480111, -2.2695391,0.1638934|PG=C01 [X(C10H12)]||@ THE WORLD IS MADE UP OF THE WILLS, THE WON'TS, AND THE CANT'S: THE WILLS DO EVERYTHING, THE WON'TS DO NOTHING, THE CAN'TS CAN'T DO ANYTHING. -- FROM WALT DISNEY'S "BLACK HOLE" Job cpu time: 0 days 0 hours 52 minutes 11.0 seconds. File lengths (MBytes): RWF= 85 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 11 22:09:51 2014.