Entering Link 1 = C:\G09W\l1.exe PID= 1508. 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 12-Dec-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\lkr09\Lab stuff\Computational lab\Module 3\Chair\lkr_ch air_ts1_opt.chk --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 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=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.88919 -2.55154 1.22724 H 0.97398 -2.01335 2.1507 H 0.72578 -3.61147 1.28386 C 0.98656 -1.90532 0.00175 C 0.88605 -2.5417 -1.22801 H 1.15057 -0.84232 0.00589 H 0.96841 -1.99654 -2.14766 H 0.72248 -3.60114 -1.29309 C -1.33567 -2.39696 1.22605 H -1.4114 -2.93118 2.1526 H -1.19892 -1.33295 1.27652 C -1.41118 -3.05322 0.00437 C -1.32073 -2.42241 -1.22904 H -1.54874 -4.11993 0.01468 H -1.38518 -2.97533 -2.14548 H -1.18323 -1.35967 -1.30027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0722 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3888 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.2302 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.5086 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.4182 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.6531 calculate D2E/DX2 analytically ! ! R8 R(2,9) 2.5173 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.3933 calculate D2E/DX2 analytically ! ! R10 R(3,12) 2.5525 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3883 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0756 calculate D2E/DX2 analytically ! ! R13 R(4,9) 2.6708 calculate D2E/DX2 analytically ! ! R14 R(4,11) 2.594 calculate D2E/DX2 analytically ! ! R15 R(4,12) 2.6584 calculate D2E/DX2 analytically ! ! R16 R(4,13) 2.6657 calculate D2E/DX2 analytically ! ! R17 R(4,16) 2.5886 calculate D2E/DX2 analytically ! ! R18 R(5,7) 1.0723 calculate D2E/DX2 analytically ! ! R19 R(5,8) 1.074 calculate D2E/DX2 analytically ! ! R20 R(5,12) 2.6566 calculate D2E/DX2 analytically ! ! R21 R(5,13) 2.21 calculate D2E/DX2 analytically ! ! R22 R(5,15) 2.4876 calculate D2E/DX2 analytically ! ! R23 R(5,16) 2.3842 calculate D2E/DX2 analytically ! ! R24 R(7,13) 2.5031 calculate D2E/DX2 analytically ! ! R25 R(8,12) 2.5566 calculate D2E/DX2 analytically ! ! R26 R(8,13) 2.3597 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.0722 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.0739 calculate D2E/DX2 analytically ! ! R29 R(9,12) 1.3888 calculate D2E/DX2 analytically ! ! R30 R(12,13) 1.3883 calculate D2E/DX2 analytically ! ! R31 R(12,14) 1.0756 calculate D2E/DX2 analytically ! ! R32 R(13,15) 1.0723 calculate D2E/DX2 analytically ! ! R33 R(13,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.5179 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.3904 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 80.2575 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 78.3334 calculate D2E/DX2 analytically ! ! A5 A(2,1,12) 124.0877 calculate D2E/DX2 analytically ! ! A6 A(3,1,4) 121.0917 calculate D2E/DX2 analytically ! ! A7 A(3,1,10) 72.04 calculate D2E/DX2 analytically ! ! A8 A(3,1,11) 111.4005 calculate D2E/DX2 analytically ! ! A9 A(4,1,10) 117.3997 calculate D2E/DX2 analytically ! ! A10 A(10,1,11) 43.6844 calculate D2E/DX2 analytically ! ! A11 A(10,1,12) 49.1748 calculate D2E/DX2 analytically ! ! A12 A(11,1,12) 49.9073 calculate D2E/DX2 analytically ! ! A13 A(1,4,5) 124.2808 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 117.8494 calculate D2E/DX2 analytically ! ! A15 A(1,4,13) 104.8606 calculate D2E/DX2 analytically ! ! A16 A(1,4,16) 118.8898 calculate D2E/DX2 analytically ! ! A17 A(5,4,6) 117.8698 calculate D2E/DX2 analytically ! ! A18 A(5,4,9) 104.994 calculate D2E/DX2 analytically ! ! A19 A(5,4,11) 118.3885 calculate D2E/DX2 analytically ! ! A20 A(6,4,9) 108.2243 calculate D2E/DX2 analytically ! ! A21 A(6,4,11) 84.7505 calculate D2E/DX2 analytically ! ! A22 A(6,4,12) 124.3526 calculate D2E/DX2 analytically ! ! A23 A(6,4,13) 108.9939 calculate D2E/DX2 analytically ! ! A24 A(6,4,16) 85.4932 calculate D2E/DX2 analytically ! ! A25 A(9,4,13) 54.7856 calculate D2E/DX2 analytically ! ! A26 A(9,4,16) 62.6493 calculate D2E/DX2 analytically ! ! A27 A(11,4,12) 48.3088 calculate D2E/DX2 analytically ! ! A28 A(11,4,13) 62.643 calculate D2E/DX2 analytically ! ! A29 A(11,4,16) 59.6337 calculate D2E/DX2 analytically ! ! A30 A(12,4,16) 48.3549 calculate D2E/DX2 analytically ! ! A31 A(4,5,7) 121.4067 calculate D2E/DX2 analytically ! ! A32 A(4,5,8) 121.1235 calculate D2E/DX2 analytically ! ! A33 A(4,5,15) 118.2096 calculate D2E/DX2 analytically ! ! A34 A(7,5,8) 117.4698 calculate D2E/DX2 analytically ! ! A35 A(7,5,12) 124.2067 calculate D2E/DX2 analytically ! ! A36 A(7,5,15) 80.9344 calculate D2E/DX2 analytically ! ! A37 A(7,5,16) 77.7959 calculate D2E/DX2 analytically ! ! A38 A(8,5,15) 70.5271 calculate D2E/DX2 analytically ! ! A39 A(8,5,16) 110.7963 calculate D2E/DX2 analytically ! ! A40 A(12,5,15) 49.3096 calculate D2E/DX2 analytically ! ! A41 A(12,5,16) 50.1346 calculate D2E/DX2 analytically ! ! A42 A(15,5,16) 44.178 calculate D2E/DX2 analytically ! ! A43 A(2,9,3) 43.7938 calculate D2E/DX2 analytically ! ! A44 A(2,9,4) 48.8951 calculate D2E/DX2 analytically ! ! A45 A(2,9,10) 79.8231 calculate D2E/DX2 analytically ! ! A46 A(2,9,11) 73.4364 calculate D2E/DX2 analytically ! ! A47 A(2,9,12) 116.4236 calculate D2E/DX2 analytically ! ! A48 A(3,9,4) 49.8771 calculate D2E/DX2 analytically ! ! A49 A(3,9,10) 77.7091 calculate D2E/DX2 analytically ! ! A50 A(3,9,11) 113.0757 calculate D2E/DX2 analytically ! ! A51 A(4,9,10) 123.3156 calculate D2E/DX2 analytically ! ! A52 A(10,9,11) 117.5179 calculate D2E/DX2 analytically ! ! A53 A(10,9,12) 121.3904 calculate D2E/DX2 analytically ! ! A54 A(11,9,12) 121.0917 calculate D2E/DX2 analytically ! ! A55 A(1,12,5) 55.0856 calculate D2E/DX2 analytically ! ! A56 A(1,12,8) 63.3087 calculate D2E/DX2 analytically ! ! A57 A(1,12,13) 105.4909 calculate D2E/DX2 analytically ! ! A58 A(1,12,14) 107.0978 calculate D2E/DX2 analytically ! ! A59 A(3,12,4) 48.6856 calculate D2E/DX2 analytically ! ! A60 A(3,12,5) 63.3015 calculate D2E/DX2 analytically ! ! A61 A(3,12,8) 60.5814 calculate D2E/DX2 analytically ! ! A62 A(3,12,13) 119.3513 calculate D2E/DX2 analytically ! ! A63 A(3,12,14) 83.4174 calculate D2E/DX2 analytically ! ! A64 A(4,12,8) 48.6457 calculate D2E/DX2 analytically ! ! A65 A(4,12,14) 122.9293 calculate D2E/DX2 analytically ! ! A66 A(5,12,9) 105.6677 calculate D2E/DX2 analytically ! ! A67 A(5,12,14) 107.8176 calculate D2E/DX2 analytically ! ! A68 A(8,12,9) 120.1528 calculate D2E/DX2 analytically ! ! A69 A(8,12,14) 84.2061 calculate D2E/DX2 analytically ! ! A70 A(9,12,13) 124.2808 calculate D2E/DX2 analytically ! ! A71 A(9,12,14) 117.8494 calculate D2E/DX2 analytically ! ! A72 A(13,12,14) 117.8698 calculate D2E/DX2 analytically ! ! A73 A(4,13,7) 49.0702 calculate D2E/DX2 analytically ! ! A74 A(4,13,8) 50.2057 calculate D2E/DX2 analytically ! ! A75 A(4,13,15) 123.1398 calculate D2E/DX2 analytically ! ! A76 A(7,13,8) 44.2057 calculate D2E/DX2 analytically ! ! A77 A(7,13,12) 117.577 calculate D2E/DX2 analytically ! ! A78 A(7,13,15) 80.1567 calculate D2E/DX2 analytically ! ! A79 A(7,13,16) 71.9535 calculate D2E/DX2 analytically ! ! A80 A(8,13,15) 76.7778 calculate D2E/DX2 analytically ! ! A81 A(8,13,16) 112.4357 calculate D2E/DX2 analytically ! ! A82 A(12,13,15) 121.4067 calculate D2E/DX2 analytically ! ! A83 A(12,13,16) 121.1235 calculate D2E/DX2 analytically ! ! A84 A(15,13,16) 117.4698 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 179.9999 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,13) -121.4015 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,16) -100.9549 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) -0.0001 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,13) 58.5986 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,16) 79.0452 calculate D2E/DX2 analytically ! ! D9 D(10,1,4,5) -84.664 calculate D2E/DX2 analytically ! ! D10 D(10,1,4,6) 95.336 calculate D2E/DX2 analytically ! ! D11 D(10,1,4,13) -26.0654 calculate D2E/DX2 analytically ! ! D12 D(10,1,4,16) -5.6188 calculate D2E/DX2 analytically ! ! D13 D(2,1,12,5) 144.8518 calculate D2E/DX2 analytically ! ! D14 D(2,1,12,8) 170.8063 calculate D2E/DX2 analytically ! ! D15 D(2,1,12,13) 118.6181 calculate D2E/DX2 analytically ! ! D16 D(2,1,12,14) -115.0282 calculate D2E/DX2 analytically ! ! D17 D(10,1,12,5) 176.1267 calculate D2E/DX2 analytically ! ! D18 D(10,1,12,8) -157.9188 calculate D2E/DX2 analytically ! ! D19 D(10,1,12,13) 149.8929 calculate D2E/DX2 analytically ! ! D20 D(10,1,12,14) -83.7534 calculate D2E/DX2 analytically ! ! D21 D(11,1,12,5) 117.5866 calculate D2E/DX2 analytically ! ! D22 D(11,1,12,8) 143.5411 calculate D2E/DX2 analytically ! ! D23 D(11,1,12,13) 91.3528 calculate D2E/DX2 analytically ! ! D24 D(11,1,12,14) -142.2935 calculate D2E/DX2 analytically ! ! D25 D(1,3,9,12) 113.4835 calculate D2E/DX2 analytically ! ! D26 D(1,4,5,7) 180.0 calculate D2E/DX2 analytically ! ! D27 D(1,4,5,8) 0.0001 calculate D2E/DX2 analytically ! ! D28 D(1,4,5,15) 83.2223 calculate D2E/DX2 analytically ! ! D29 D(6,4,5,7) -0.0001 calculate D2E/DX2 analytically ! ! D30 D(6,4,5,8) -180.0 calculate D2E/DX2 analytically ! ! D31 D(6,4,5,15) -96.7778 calculate D2E/DX2 analytically ! ! D32 D(9,4,5,7) 120.5222 calculate D2E/DX2 analytically ! ! D33 D(9,4,5,8) -59.4777 calculate D2E/DX2 analytically ! ! D34 D(9,4,5,15) 23.7445 calculate D2E/DX2 analytically ! ! D35 D(11,4,5,7) 99.6796 calculate D2E/DX2 analytically ! ! D36 D(11,4,5,8) -80.3203 calculate D2E/DX2 analytically ! ! D37 D(11,4,5,15) 2.9019 calculate D2E/DX2 analytically ! ! D38 D(5,4,9,2) 150.2228 calculate D2E/DX2 analytically ! ! D39 D(5,4,9,3) 91.3862 calculate D2E/DX2 analytically ! ! D40 D(5,4,9,10) 118.8802 calculate D2E/DX2 analytically ! ! D41 D(6,4,9,2) -83.073 calculate D2E/DX2 analytically ! ! D42 D(6,4,9,3) -141.9096 calculate D2E/DX2 analytically ! ! D43 D(6,4,9,10) -114.4156 calculate D2E/DX2 analytically ! ! D44 D(13,4,9,2) 176.1481 calculate D2E/DX2 analytically ! ! D45 D(13,4,9,3) 117.3116 calculate D2E/DX2 analytically ! ! D46 D(13,4,9,10) 144.8056 calculate D2E/DX2 analytically ! ! D47 D(16,4,9,2) -157.7982 calculate D2E/DX2 analytically ! ! D48 D(16,4,9,3) 143.3652 calculate D2E/DX2 analytically ! ! D49 D(16,4,9,10) 170.8592 calculate D2E/DX2 analytically ! ! D50 D(9,4,11,1) 58.1957 calculate D2E/DX2 analytically ! ! D51 D(6,4,12,3) -137.7632 calculate D2E/DX2 analytically ! ! D52 D(6,4,12,8) 137.8339 calculate D2E/DX2 analytically ! ! D53 D(6,4,12,14) -179.0771 calculate D2E/DX2 analytically ! ! D54 D(11,4,12,3) -96.9807 calculate D2E/DX2 analytically ! ! D55 D(11,4,12,8) 178.6164 calculate D2E/DX2 analytically ! ! D56 D(11,4,12,14) -138.2946 calculate D2E/DX2 analytically ! ! D57 D(16,4,12,3) 179.5583 calculate D2E/DX2 analytically ! ! D58 D(16,4,12,8) 95.1554 calculate D2E/DX2 analytically ! ! D59 D(16,4,12,14) 138.2444 calculate D2E/DX2 analytically ! ! D60 D(1,4,13,7) -150.4297 calculate D2E/DX2 analytically ! ! D61 D(1,4,13,8) -91.2637 calculate D2E/DX2 analytically ! ! D62 D(1,4,13,15) -117.1886 calculate D2E/DX2 analytically ! ! D63 D(6,4,13,7) 82.5227 calculate D2E/DX2 analytically ! ! D64 D(6,4,13,8) 141.6888 calculate D2E/DX2 analytically ! ! D65 D(6,4,13,15) 115.7639 calculate D2E/DX2 analytically ! ! D66 D(9,4,13,7) -178.1608 calculate D2E/DX2 analytically ! ! D67 D(9,4,13,8) -118.9947 calculate D2E/DX2 analytically ! ! D68 D(9,4,13,15) -144.9196 calculate D2E/DX2 analytically ! ! D69 D(11,4,13,7) 155.842 calculate D2E/DX2 analytically ! ! D70 D(11,4,13,8) -144.9919 calculate D2E/DX2 analytically ! ! D71 D(11,4,13,15) -170.9168 calculate D2E/DX2 analytically ! ! D72 D(7,5,12,1) -144.8281 calculate D2E/DX2 analytically ! ! D73 D(7,5,12,3) -170.829 calculate D2E/DX2 analytically ! ! D74 D(7,5,12,9) -116.7331 calculate D2E/DX2 analytically ! ! D75 D(7,5,12,14) 116.4137 calculate D2E/DX2 analytically ! ! D76 D(15,5,12,1) -178.1325 calculate D2E/DX2 analytically ! ! D77 D(15,5,12,3) 155.8665 calculate D2E/DX2 analytically ! ! D78 D(15,5,12,9) -150.0376 calculate D2E/DX2 analytically ! ! D79 D(15,5,12,14) 83.1092 calculate D2E/DX2 analytically ! ! D80 D(16,5,12,1) -119.0781 calculate D2E/DX2 analytically ! ! D81 D(16,5,12,3) -145.079 calculate D2E/DX2 analytically ! ! D82 D(16,5,12,9) -90.9832 calculate D2E/DX2 analytically ! ! D83 D(16,5,12,14) 142.1637 calculate D2E/DX2 analytically ! ! D84 D(13,5,16,4) 112.5851 calculate D2E/DX2 analytically ! ! D85 D(5,8,12,13) 60.1635 calculate D2E/DX2 analytically ! ! D86 D(2,9,12,5) -26.3717 calculate D2E/DX2 analytically ! ! D87 D(2,9,12,8) -5.9384 calculate D2E/DX2 analytically ! ! D88 D(2,9,12,13) -85.8667 calculate D2E/DX2 analytically ! ! D89 D(2,9,12,14) 94.1333 calculate D2E/DX2 analytically ! ! D90 D(10,9,12,5) -120.5051 calculate D2E/DX2 analytically ! ! D91 D(10,9,12,8) -100.0717 calculate D2E/DX2 analytically ! ! D92 D(10,9,12,13) 179.9999 calculate D2E/DX2 analytically ! ! D93 D(10,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D94 D(11,9,12,5) 59.495 calculate D2E/DX2 analytically ! ! D95 D(11,9,12,8) 79.9283 calculate D2E/DX2 analytically ! ! D96 D(11,9,12,13) -0.0001 calculate D2E/DX2 analytically ! ! D97 D(11,9,12,14) 180.0 calculate D2E/DX2 analytically ! ! D98 D(1,12,13,7) 24.1195 calculate D2E/DX2 analytically ! ! D99 D(1,12,13,15) 119.4506 calculate D2E/DX2 analytically ! ! D100 D(1,12,13,16) -60.5494 calculate D2E/DX2 analytically ! ! D101 D(3,12,13,7) 3.2145 calculate D2E/DX2 analytically ! ! D102 D(3,12,13,15) 98.5456 calculate D2E/DX2 analytically ! ! D103 D(3,12,13,16) -81.4544 calculate D2E/DX2 analytically ! ! D104 D(9,12,13,7) 84.6689 calculate D2E/DX2 analytically ! ! D105 D(9,12,13,15) 180.0 calculate D2E/DX2 analytically ! ! D106 D(9,12,13,16) 0.0001 calculate D2E/DX2 analytically ! ! D107 D(14,12,13,7) -95.3311 calculate D2E/DX2 analytically ! ! D108 D(14,12,13,15) -0.0001 calculate D2E/DX2 analytically ! ! D109 D(14,12,13,16) -180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.889194 -2.551541 1.227237 2 1 0 0.973979 -2.013346 2.150699 3 1 0 0.725778 -3.611473 1.283857 4 6 0 0.986565 -1.905319 0.001754 5 6 0 0.886051 -2.541699 -1.228015 6 1 0 1.150570 -0.842318 0.005888 7 1 0 0.968411 -1.996535 -2.147655 8 1 0 0.722480 -3.601137 -1.293090 9 6 0 -1.335673 -2.396957 1.226052 10 1 0 -1.411404 -2.931181 2.152602 11 1 0 -1.198916 -1.332947 1.276515 12 6 0 -1.411183 -3.053223 0.004370 13 6 0 -1.320727 -2.422414 -1.229045 14 1 0 -1.548738 -4.119927 0.014676 15 1 0 -1.385183 -2.975326 -2.145482 16 1 0 -1.183230 -1.359672 -1.300269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072205 0.000000 3 H 1.073949 1.834947 0.000000 4 C 1.388846 2.151696 2.150061 0.000000 5 C 2.455274 3.420906 2.734887 1.388313 0.000000 6 H 2.116945 2.450042 3.079265 1.075586 2.116691 7 H 3.421141 4.298391 3.800286 2.151420 1.072252 8 H 2.735232 3.800528 2.576970 2.149920 1.073964 9 C 2.230231 2.517265 2.393317 2.670843 3.313526 10 H 2.508620 2.555871 2.405215 3.380650 4.105918 11 H 2.418182 2.438978 2.982647 2.594023 3.475750 12 C 2.653078 3.372992 2.552515 2.658361 2.656636 13 C 3.306621 4.105567 3.452060 2.665679 2.210000 14 H 3.142237 3.919743 2.653821 3.366365 3.156467 15 H 4.089942 4.994820 4.076912 3.373533 2.487626 16 H 3.479048 4.121895 3.923343 2.588629 2.384184 6 7 8 9 10 6 H 0.000000 7 H 2.450132 0.000000 8 H 3.079234 1.834532 0.000000 9 C 3.176020 4.105002 3.468734 0.000000 10 H 3.941502 5.002928 4.107931 1.072205 0.000000 11 H 2.715749 4.106410 3.929290 1.073949 1.834947 12 C 3.383885 3.377909 2.556585 1.388846 2.151696 13 C 3.182620 2.503073 2.359700 2.455274 3.420906 14 H 4.246064 3.939608 2.671671 2.116945 2.450042 15 H 3.950716 2.549008 2.358061 3.421141 4.298391 16 H 2.724026 2.398587 2.942099 2.735232 3.800528 11 12 13 14 15 11 H 0.000000 12 C 2.150061 0.000000 13 C 2.734887 1.388313 0.000000 14 H 3.079265 1.075586 2.116691 0.000000 15 H 3.800286 2.151420 1.072252 2.450132 0.000000 16 H 2.576970 2.149920 1.073964 3.079234 1.834532 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002726 1.629558 -0.284402 2 1 0 0.475004 2.446435 0.224803 3 1 0 0.307816 1.431809 -1.294938 4 6 0 -0.967732 0.854012 0.336592 5 6 0 -1.616959 -0.215601 -0.264944 6 1 0 -1.233581 1.098170 1.349803 7 1 0 -2.360435 -0.783939 0.258468 8 1 0 -1.392151 -0.504805 -1.274509 9 6 0 1.623064 0.207040 0.285579 10 1 0 2.364689 0.786250 -0.228360 11 1 0 1.407773 0.468477 1.304729 12 6 0 0.963475 -0.842824 -0.340218 13 6 0 -0.004975 -1.630761 0.266967 14 1 0 1.219841 -1.059470 -1.362091 15 1 0 -0.485584 -2.431059 -0.260539 16 1 0 -0.300959 -1.460416 1.285189 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4078481 4.0092957 2.4451457 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3625300926 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.578598989 A.U. after 13 cycles Convg = 0.4243D-08 -V/T = 2.0019 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.11D-02 1.14D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.78D-03 1.84D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.36D-05 7.85D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.40D-07 6.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.01D-09 4.84D-06. 1 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.33D-12 3.16D-07. Inverted reduced A of dimension 226 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17174 -11.17091 -11.17064 -11.17023 -11.15601 Alpha occ. eigenvalues -- -11.15528 -1.09612 -1.02877 -0.95076 -0.87286 Alpha occ. eigenvalues -- -0.76255 -0.75355 -0.65489 -0.63920 -0.61456 Alpha occ. eigenvalues -- -0.58149 -0.54059 -0.51888 -0.50352 -0.49921 Alpha occ. eigenvalues -- -0.47916 -0.29789 -0.27746 Alpha virt. eigenvalues -- 0.13239 0.18835 0.26951 0.27779 0.28316 Alpha virt. eigenvalues -- 0.29528 0.33190 0.34470 0.37087 0.37193 Alpha virt. eigenvalues -- 0.38611 0.39075 0.42214 0.52872 0.55704 Alpha virt. eigenvalues -- 0.57684 0.60592 0.88995 0.89437 0.91333 Alpha virt. eigenvalues -- 0.93888 0.97025 1.00675 1.03668 1.05408 Alpha virt. eigenvalues -- 1.05897 1.08651 1.11494 1.16018 1.17779 Alpha virt. eigenvalues -- 1.22398 1.29194 1.31115 1.32062 1.34652 Alpha virt. eigenvalues -- 1.35933 1.37188 1.41700 1.42267 1.42916 Alpha virt. eigenvalues -- 1.48744 1.55495 1.61466 1.64072 1.72143 Alpha virt. eigenvalues -- 1.77498 1.82413 2.13691 2.15995 2.26934 Alpha virt. eigenvalues -- 2.73089 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343086 0.391764 0.399905 0.456608 -0.093297 -0.038432 2 H 0.391764 0.455280 -0.020664 -0.046509 0.002353 -0.001306 3 H 0.399905 -0.020664 0.457365 -0.050457 0.001684 0.001838 4 C 0.456608 -0.046509 -0.050457 5.319060 0.450871 0.404626 5 C -0.093297 0.002353 0.001684 0.450871 5.352121 -0.038723 6 H -0.038432 -0.001306 0.001838 0.404626 -0.038723 0.454414 7 H 0.002353 -0.000045 0.000007 -0.046536 0.392050 -0.001305 8 H 0.001733 0.000007 0.001368 -0.050313 0.400209 0.001837 9 C 0.048310 -0.004586 -0.014053 -0.047859 -0.014359 0.000299 10 H -0.005059 -0.000468 -0.000575 0.000805 0.000072 -0.000006 11 H -0.012638 -0.000532 0.000961 -0.004239 0.000409 0.000514 12 C -0.050125 0.000820 -0.005177 -0.080137 -0.050335 0.000554 13 C -0.014666 0.000071 0.000429 -0.049293 0.050616 0.000345 14 H 0.000267 -0.000006 0.000580 0.000608 0.000321 0.000004 15 H 0.000080 0.000000 -0.000002 0.000897 -0.005957 -0.000007 16 H 0.000432 -0.000001 0.000016 -0.004546 -0.014110 0.000521 7 8 9 10 11 12 1 C 0.002353 0.001733 0.048310 -0.005059 -0.012638 -0.050125 2 H -0.000045 0.000007 -0.004586 -0.000468 -0.000532 0.000820 3 H 0.000007 0.001368 -0.014053 -0.000575 0.000961 -0.005177 4 C -0.046536 -0.050313 -0.047859 0.000805 -0.004239 -0.080137 5 C 0.392050 0.400209 -0.014359 0.000072 0.000409 -0.050335 6 H -0.001305 0.001837 0.000299 -0.000006 0.000514 0.000554 7 H 0.455531 -0.020606 0.000071 0.000000 -0.000001 0.000914 8 H -0.020606 0.457134 0.000432 -0.000002 0.000016 -0.005323 9 C 0.000071 0.000432 5.340976 0.391858 0.399092 0.456757 10 H 0.000000 -0.000002 0.391858 0.455689 -0.020576 -0.046781 11 H -0.000001 0.000016 0.399092 -0.020576 0.455588 -0.050327 12 C 0.000914 -0.005323 0.456757 -0.046781 -0.050327 5.325194 13 C -0.005301 -0.015524 -0.093230 0.002356 0.001631 0.451354 14 H -0.000007 0.000587 -0.038567 -0.001291 0.001839 0.404409 15 H -0.000488 -0.000769 0.002357 -0.000045 0.000007 -0.046810 16 H -0.000679 0.001082 0.001673 0.000007 0.001379 -0.050240 13 14 15 16 1 C -0.014666 0.000267 0.000080 0.000432 2 H 0.000071 -0.000006 0.000000 -0.000001 3 H 0.000429 0.000580 -0.000002 0.000016 4 C -0.049293 0.000608 0.000897 -0.004546 5 C 0.050616 0.000321 -0.005957 -0.014110 6 H 0.000345 0.000004 -0.000007 0.000521 7 H -0.005301 -0.000007 -0.000488 -0.000679 8 H -0.015524 0.000587 -0.000769 0.001082 9 C -0.093230 -0.038567 0.002357 0.001673 10 H 0.002356 -0.001291 -0.000045 0.000007 11 H 0.001631 0.001839 0.000007 0.001379 12 C 0.451354 0.404409 -0.046810 -0.050240 13 C 5.351982 -0.038795 0.392266 0.399552 14 H -0.038795 0.454593 -0.001294 0.001840 15 H 0.392266 -0.001294 0.456108 -0.020504 16 H 0.399552 0.001840 -0.020504 0.455593 Mulliken atomic charges: 1 1 C -0.430322 2 H 0.223821 3 H 0.226776 4 C -0.253584 5 C -0.433926 6 H 0.214830 7 H 0.224040 8 H 0.228131 9 C -0.429172 10 H 0.224016 11 H 0.226876 12 C -0.254747 13 C -0.433793 14 H 0.214910 15 H 0.224162 16 H 0.227982 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020275 4 C -0.038755 5 C 0.018245 9 C 0.021720 12 C -0.039837 13 C 0.018351 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.833371 2 H 0.518136 3 H 0.335288 4 C -0.512185 5 C -0.832486 6 H 0.471142 7 H 0.516929 8 H 0.334272 9 C -0.834139 10 H 0.515673 11 H 0.341109 12 C -0.505136 13 C -0.834243 14 H 0.466697 15 H 0.512577 16 H 0.339737 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.020053 2 H 0.000000 3 H 0.000000 4 C -0.041043 5 C 0.018715 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.022643 10 H 0.000000 11 H 0.000000 12 C -0.038439 13 C 0.018071 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 574.8423 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0165 Y= 0.0050 Z= 0.0100 Tot= 0.0200 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.4611 YY= -40.0518 ZZ= -36.6738 XY= 5.7044 XZ= -2.1709 YZ= 1.9195 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0656 YY= -0.6562 ZZ= 2.7218 XY= 5.7044 XZ= -2.1709 YZ= 1.9195 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1050 YYY= 0.3048 ZZZ= 0.0814 XYY= -0.1060 XXY= 0.0793 XXZ= 0.2161 XZZ= 0.0954 YZZ= -0.1011 YYZ= 0.0378 XYZ= -0.0978 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -362.6854 YYYY= -349.3300 ZZZZ= -90.8241 XXXY= 24.8719 XXXZ= -12.5899 YYYX= 23.9167 YYYZ= 11.6152 ZZZX= -4.5041 ZZZY= 3.9871 XXYY= -120.9793 XXZZ= -73.5941 YYZZ= -72.7189 XXYZ= 2.1220 YYXZ= -3.0043 ZZXY= 2.7634 N-N= 2.303625300926D+02 E-N=-9.988917003136D+02 KE= 2.311419909605D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 72.691 6.198 74.047 0.321 -0.258 47.991 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 -0.034782994 0.012055080 -0.019750853 2 1 0.008146848 -0.001501732 -0.000177370 3 1 0.017833800 0.000775258 0.001104627 4 6 0.059917213 -0.013119885 0.002302421 5 6 -0.036526442 0.009177801 0.017821357 6 1 -0.000888195 0.000432347 0.000018663 7 1 0.008470545 -0.001575453 0.000200823 8 1 0.019444631 0.000565354 -0.001006563 9 6 0.035316350 -0.011665312 -0.020127962 10 1 -0.008389817 0.001370948 -0.000259757 11 1 -0.016484441 -0.001052743 0.000828868 12 6 -0.062279278 0.013026188 0.001711391 13 6 0.036471662 -0.008603278 0.018022995 14 1 0.000896847 -0.000459242 0.000036347 15 1 -0.009061812 0.001495602 0.000187195 16 1 -0.018084919 -0.000920933 -0.000912183 ------------------------------------------------------------------- Cartesian Forces: Max 0.062279278 RMS 0.018495955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012884380 RMS 0.003042157 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02353 0.00251 0.00572 0.00630 0.00757 Eigenvalues --- 0.00797 0.00921 0.00960 0.01093 0.01194 Eigenvalues --- 0.01207 0.01243 0.01254 0.01263 0.01270 Eigenvalues --- 0.01537 0.01570 0.01912 0.01981 0.02235 Eigenvalues --- 0.03168 0.03456 0.03656 0.04509 0.05835 Eigenvalues --- 0.06415 0.06457 0.07746 0.19093 0.23813 Eigenvalues --- 0.24058 0.26763 0.26987 0.28977 0.29198 Eigenvalues --- 0.29653 0.31892 0.32263 0.32338 0.33961 Eigenvalues --- 0.39039 0.39107 Eigenvectors required to have negative eigenvalues: R21 R4 R24 R8 R5 1 0.29894 -0.29557 0.19346 -0.19101 -0.18930 R22 R6 D100 D105 D33 1 0.18912 -0.12953 0.12588 -0.12535 0.12499 RFO step: Lambda0=4.024476108D-05 Lambda=-2.74826020D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.624 Iteration 1 RMS(Cart)= 0.01316552 RMS(Int)= 0.00056619 Iteration 2 RMS(Cart)= 0.00031691 RMS(Int)= 0.00047996 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00047996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02617 -0.00132 0.00000 -0.00009 -0.00001 2.02617 R2 2.02947 -0.00236 0.00000 -0.00515 -0.00484 2.02463 R3 2.62454 -0.01254 0.00000 -0.01711 -0.01668 2.60786 R4 4.21453 -0.00097 0.00000 -0.05896 -0.05862 4.15591 R5 4.74061 0.00238 0.00000 0.00345 0.00323 4.74384 R6 4.56970 0.00014 0.00000 0.00057 0.00022 4.56992 R7 5.01359 -0.00158 0.00000 0.02199 0.02182 5.03541 R8 4.75694 0.00241 0.00000 0.00224 0.00205 4.75899 R9 4.52271 0.00044 0.00000 0.00825 0.00780 4.53052 R10 4.82355 0.00345 0.00000 0.07749 0.07773 4.90128 R11 2.62353 -0.01091 0.00000 -0.01802 -0.01774 2.60579 R12 2.03256 0.00029 0.00000 -0.00007 -0.00007 2.03249 R13 5.04716 -0.00198 0.00000 0.01597 0.01588 5.06304 R14 4.90199 0.00274 0.00000 0.06593 0.06612 4.96811 R15 5.02357 0.00790 0.00000 0.11114 0.11090 5.13447 R16 5.03740 -0.00139 0.00000 0.02531 0.02522 5.06262 R17 4.89180 0.00343 0.00000 0.07427 0.07448 4.96628 R18 2.02626 -0.00114 0.00000 -0.00005 0.00002 2.02628 R19 2.02950 -0.00280 0.00000 -0.00591 -0.00566 2.02383 R20 5.02031 -0.00137 0.00000 0.02676 0.02669 5.04701 R21 4.17629 -0.00106 0.00000 -0.03889 -0.03857 4.13773 R22 4.70093 0.00235 0.00000 0.01870 0.01852 4.71946 R23 4.50545 0.00070 0.00000 0.01896 0.01859 4.52405 R24 4.73012 0.00219 0.00000 0.01447 0.01435 4.74447 R25 4.83125 0.00386 0.00000 0.08024 0.08048 4.91172 R26 4.45919 0.00106 0.00000 0.02447 0.02406 4.48324 R27 2.02617 -0.00133 0.00000 -0.00013 -0.00005 2.02613 R28 2.02947 -0.00217 0.00000 -0.00491 -0.00462 2.02485 R29 2.62454 -0.01288 0.00000 -0.01769 -0.01717 2.60737 R30 2.62353 -0.01124 0.00000 -0.01855 -0.01826 2.60527 R31 2.03256 0.00034 0.00000 0.00004 0.00004 2.03260 R32 2.02626 -0.00124 0.00000 -0.00027 -0.00017 2.02610 R33 2.02950 -0.00260 0.00000 -0.00541 -0.00521 2.02428 A1 2.05107 -0.00238 0.00000 -0.00225 -0.00386 2.04721 A2 2.11866 -0.00161 0.00000 -0.00305 -0.00487 2.11379 A3 1.40076 0.00226 0.00000 0.02520 0.02536 1.42612 A4 1.36717 0.00134 0.00000 0.03140 0.03139 1.39856 A5 2.16574 -0.00065 0.00000 0.02391 0.02360 2.18934 A6 2.11345 0.00400 0.00000 0.00530 0.00306 2.11651 A7 1.25734 0.00043 0.00000 0.03370 0.03365 1.29099 A8 1.94430 0.00041 0.00000 0.03305 0.03278 1.97708 A9 2.04901 0.00208 0.00000 0.03385 0.03393 2.08294 A10 0.76244 -0.00153 0.00000 -0.00203 -0.00228 0.76016 A11 0.85826 -0.00329 0.00000 -0.00697 -0.00728 0.85098 A12 0.87105 -0.00191 0.00000 -0.00586 -0.00622 0.86482 A13 2.16911 -0.00292 0.00000 -0.01317 -0.01489 2.15422 A14 2.05686 0.00148 0.00000 0.00631 0.00613 2.06299 A15 1.83016 -0.00469 0.00000 -0.03848 -0.03873 1.79143 A16 2.07502 -0.00464 0.00000 -0.04969 -0.04980 2.02522 A17 2.05722 0.00145 0.00000 0.00686 0.00670 2.06392 A18 1.83249 -0.00506 0.00000 -0.03573 -0.03598 1.79651 A19 2.06627 -0.00484 0.00000 -0.04546 -0.04562 2.02065 A20 1.88887 0.00075 0.00000 0.00628 0.00627 1.89514 A21 1.47918 0.00117 0.00000 0.00981 0.00991 1.48908 A22 2.17036 -0.00101 0.00000 -0.00472 -0.00472 2.16565 A23 1.90230 0.00056 0.00000 0.00549 0.00544 1.90774 A24 1.49214 0.00113 0.00000 0.00970 0.00976 1.50190 A25 0.95619 -0.00518 0.00000 -0.01490 -0.01513 0.94106 A26 1.09344 -0.00477 0.00000 -0.02221 -0.02226 1.07118 A27 0.84315 -0.00298 0.00000 -0.01932 -0.01937 0.82378 A28 1.09333 -0.00470 0.00000 -0.02219 -0.02229 1.07103 A29 1.04080 -0.00432 0.00000 -0.02876 -0.02865 1.01216 A30 0.84395 -0.00289 0.00000 -0.02042 -0.02040 0.82355 A31 2.11895 -0.00154 0.00000 -0.00363 -0.00511 2.11384 A32 2.11400 0.00369 0.00000 0.00621 0.00418 2.11818 A33 2.06315 0.00206 0.00000 0.02945 0.02951 2.09266 A34 2.05023 -0.00215 0.00000 -0.00258 -0.00393 2.04630 A35 2.16782 -0.00040 0.00000 0.01980 0.01954 2.18735 A36 1.41257 0.00211 0.00000 0.02242 0.02258 1.43516 A37 1.35779 0.00144 0.00000 0.02959 0.02960 1.38740 A38 1.23093 0.00093 0.00000 0.03360 0.03359 1.26452 A39 1.93376 0.00065 0.00000 0.03015 0.02989 1.96365 A40 0.86061 -0.00294 0.00000 -0.00904 -0.00929 0.85132 A41 0.87501 -0.00182 0.00000 -0.00830 -0.00862 0.86640 A42 0.77105 -0.00160 0.00000 -0.00501 -0.00523 0.76583 A43 0.76435 -0.00159 0.00000 -0.00242 -0.00269 0.76166 A44 0.85338 -0.00319 0.00000 -0.00613 -0.00645 0.84693 A45 1.39318 0.00224 0.00000 0.02572 0.02586 1.41904 A46 1.28171 0.00029 0.00000 0.03036 0.03029 1.31199 A47 2.03198 0.00226 0.00000 0.03636 0.03645 2.06843 A48 0.87052 -0.00184 0.00000 -0.00576 -0.00614 0.86438 A49 1.35628 0.00134 0.00000 0.03195 0.03198 1.38826 A50 1.97354 0.00017 0.00000 0.02891 0.02860 2.00214 A51 2.15226 -0.00055 0.00000 0.02509 0.02479 2.17705 A52 2.05107 -0.00246 0.00000 -0.00271 -0.00420 2.04687 A53 2.11866 -0.00151 0.00000 -0.00280 -0.00471 2.11395 A54 2.11345 0.00397 0.00000 0.00551 0.00331 2.11676 A55 0.96143 -0.00516 0.00000 -0.01568 -0.01588 0.94554 A56 1.10495 -0.00485 0.00000 -0.02366 -0.02370 1.08125 A57 1.84116 -0.00501 0.00000 -0.03678 -0.03702 1.80415 A58 1.86921 0.00074 0.00000 0.00784 0.00780 1.87701 A59 0.84972 -0.00305 0.00000 -0.02073 -0.02073 0.82900 A60 1.10482 -0.00479 0.00000 -0.02416 -0.02422 1.08060 A61 1.05735 -0.00447 0.00000 -0.03137 -0.03120 1.02614 A62 2.08307 -0.00491 0.00000 -0.04781 -0.04794 2.03513 A63 1.45591 0.00123 0.00000 0.01164 0.01176 1.46766 A64 0.84903 -0.00291 0.00000 -0.02101 -0.02098 0.82804 A65 2.14552 -0.00092 0.00000 -0.00284 -0.00282 2.14270 A66 1.84425 -0.00472 0.00000 -0.04093 -0.04115 1.80310 A67 1.88177 0.00056 0.00000 0.00716 0.00711 1.88888 A68 2.09706 -0.00479 0.00000 -0.05293 -0.05303 2.04403 A69 1.46967 0.00117 0.00000 0.01128 0.01137 1.48105 A70 2.16911 -0.00277 0.00000 -0.01280 -0.01460 2.15451 A71 2.05686 0.00141 0.00000 0.00619 0.00598 2.06284 A72 2.05722 0.00136 0.00000 0.00661 0.00647 2.06368 A73 0.85644 -0.00286 0.00000 -0.00848 -0.00872 0.84771 A74 0.87626 -0.00179 0.00000 -0.00831 -0.00865 0.86761 A75 2.14920 -0.00023 0.00000 0.02219 0.02193 2.17112 A76 0.77153 -0.00163 0.00000 -0.00513 -0.00533 0.76620 A77 2.05211 0.00216 0.00000 0.03041 0.03050 2.08261 A78 1.39900 0.00218 0.00000 0.02433 0.02447 1.42346 A79 1.25583 0.00076 0.00000 0.03122 0.03117 1.28699 A80 1.34003 0.00154 0.00000 0.03152 0.03157 1.37159 A81 1.96237 0.00039 0.00000 0.02719 0.02691 1.98928 A82 2.11895 -0.00142 0.00000 -0.00300 -0.00460 2.11435 A83 2.11400 0.00359 0.00000 0.00522 0.00334 2.11734 A84 2.05023 -0.00217 0.00000 -0.00222 -0.00363 2.04661 D1 3.14159 0.00092 0.00000 0.00383 0.00347 -3.13812 D2 0.00000 -0.00395 0.00000 -0.06668 -0.06672 -0.06672 D3 -2.11886 -0.00194 0.00000 -0.04774 -0.04772 -2.16657 D4 -1.76199 -0.00342 0.00000 -0.05154 -0.05144 -1.81343 D5 0.00000 0.00787 0.00000 0.12104 0.12081 0.12081 D6 3.14159 0.00300 0.00000 0.05053 0.05062 -3.09098 D7 1.02274 0.00501 0.00000 0.06948 0.06962 1.09236 D8 1.37960 0.00353 0.00000 0.06567 0.06590 1.44550 D9 -1.47767 0.00431 0.00000 0.05737 0.05696 -1.42070 D10 1.66393 -0.00055 0.00000 -0.01314 -0.01323 1.65070 D11 -0.45493 0.00145 0.00000 0.00581 0.00578 -0.44915 D12 -0.09807 -0.00002 0.00000 0.00200 0.00206 -0.09601 D13 2.52814 0.00113 0.00000 0.00939 0.00952 2.53766 D14 2.98113 0.00164 0.00000 0.01221 0.01232 2.99345 D15 2.07028 0.00126 0.00000 0.01936 0.01947 2.08975 D16 -2.00762 0.00036 0.00000 0.01015 0.01013 -1.99749 D17 3.07399 0.00081 0.00000 0.00029 0.00052 3.07451 D18 -2.75620 0.00132 0.00000 0.00311 0.00331 -2.75289 D19 2.61613 0.00094 0.00000 0.01026 0.01047 2.62659 D20 -1.46177 0.00004 0.00000 0.00106 0.00113 -1.46064 D21 2.05227 0.00049 0.00000 -0.00298 -0.00278 2.04950 D22 2.50526 0.00100 0.00000 -0.00016 0.00002 2.50528 D23 1.59441 0.00062 0.00000 0.00699 0.00717 1.60158 D24 -2.48349 -0.00028 0.00000 -0.00221 -0.00216 -2.48565 D25 1.98066 0.00015 0.00000 0.02066 0.02046 2.00112 D26 3.14159 -0.00073 0.00000 -0.01043 -0.01009 3.13151 D27 0.00000 -0.00801 0.00000 -0.11907 -0.11886 -0.11886 D28 1.45250 -0.00398 0.00000 -0.05784 -0.05742 1.39508 D29 0.00000 0.00413 0.00000 0.06009 0.06014 0.06014 D30 -3.14159 -0.00314 0.00000 -0.04855 -0.04863 3.09296 D31 -1.68909 0.00088 0.00000 0.01267 0.01280 -1.67629 D32 2.10351 0.00209 0.00000 0.04490 0.04481 2.14832 D33 -1.03808 -0.00518 0.00000 -0.06374 -0.06396 -1.10204 D34 0.41442 -0.00116 0.00000 -0.00251 -0.00252 0.41190 D35 1.73974 0.00354 0.00000 0.04864 0.04844 1.78818 D36 -1.40185 -0.00374 0.00000 -0.06000 -0.06033 -1.46219 D37 0.05065 0.00029 0.00000 0.00123 0.00111 0.05175 D38 2.62188 0.00083 0.00000 0.00980 0.00996 2.63184 D39 1.59499 0.00067 0.00000 0.00745 0.00761 1.60260 D40 2.07485 0.00119 0.00000 0.01823 0.01836 2.09321 D41 -1.44990 -0.00008 0.00000 -0.00012 -0.00006 -1.44996 D42 -2.47679 -0.00025 0.00000 -0.00246 -0.00241 -2.47920 D43 -1.99693 0.00027 0.00000 0.00831 0.00834 -1.98859 D44 3.07436 0.00076 0.00000 0.00019 0.00040 3.07476 D45 2.04747 0.00059 0.00000 -0.00215 -0.00195 2.04552 D46 2.52733 0.00111 0.00000 0.00862 0.00880 2.53613 D47 -2.75410 0.00130 0.00000 0.00266 0.00285 -2.75125 D48 2.50220 0.00114 0.00000 0.00031 0.00050 2.50270 D49 2.98206 0.00166 0.00000 0.01109 0.01125 2.99331 D50 1.01571 0.00008 0.00000 -0.02846 -0.02798 0.98773 D51 -2.40442 -0.00117 0.00000 -0.00743 -0.00735 -2.41177 D52 2.40566 0.00102 0.00000 0.00797 0.00788 2.41353 D53 -3.12549 0.00004 0.00000 -0.00002 -0.00004 -3.12552 D54 -1.69263 -0.00229 0.00000 -0.01316 -0.01300 -1.70563 D55 3.11744 -0.00010 0.00000 0.00225 0.00222 3.11967 D56 -2.41370 -0.00109 0.00000 -0.00575 -0.00569 -2.41939 D57 3.13388 -0.00023 0.00000 0.00005 0.00004 3.13393 D58 1.66077 0.00196 0.00000 0.01546 0.01527 1.67605 D59 2.41282 0.00098 0.00000 0.00747 0.00736 2.42017 D60 -2.62549 -0.00057 0.00000 -0.01188 -0.01193 -2.63743 D61 -1.59285 -0.00064 0.00000 -0.01096 -0.01097 -1.60382 D62 -2.04533 -0.00096 0.00000 -0.02131 -0.02133 -2.06665 D63 1.44029 0.00028 0.00000 0.00152 0.00147 1.44177 D64 2.47294 0.00021 0.00000 0.00244 0.00244 2.47537 D65 2.02046 -0.00011 0.00000 -0.00791 -0.00792 2.01254 D66 -3.10949 -0.00036 0.00000 0.00226 0.00215 -3.10734 D67 -2.07685 -0.00043 0.00000 0.00319 0.00311 -2.07374 D68 -2.52932 -0.00075 0.00000 -0.00716 -0.00725 -2.53657 D69 2.71996 -0.00105 0.00000 -0.00128 -0.00141 2.71854 D70 -2.53059 -0.00112 0.00000 -0.00036 -0.00045 -2.53103 D71 -2.98306 -0.00144 0.00000 -0.01071 -0.01081 -2.99387 D72 -2.52773 -0.00079 0.00000 -0.00783 -0.00793 -2.53565 D73 -2.98153 -0.00141 0.00000 -0.01158 -0.01165 -2.99318 D74 -2.03738 -0.00106 0.00000 -0.02277 -0.02280 -2.06017 D75 2.03180 -0.00021 0.00000 -0.00942 -0.00941 2.02239 D76 -3.10900 -0.00040 0.00000 0.00239 0.00223 -3.10677 D77 2.72038 -0.00103 0.00000 -0.00136 -0.00149 2.71889 D78 -2.61865 -0.00068 0.00000 -0.01256 -0.01264 -2.63129 D79 1.45053 0.00017 0.00000 0.00080 0.00075 1.45128 D80 -2.07830 -0.00037 0.00000 0.00370 0.00357 -2.07474 D81 -2.53211 -0.00099 0.00000 -0.00004 -0.00016 -2.53226 D82 -1.58796 -0.00064 0.00000 -0.01124 -0.01130 -1.59926 D83 2.48122 0.00021 0.00000 0.00211 0.00209 2.48331 D84 1.96498 0.00019 0.00000 0.01848 0.01832 1.98330 D85 1.05005 -0.00031 0.00000 -0.02905 -0.02853 1.02152 D86 -0.46027 0.00151 0.00000 0.00587 0.00584 -0.45443 D87 -0.10364 0.00002 0.00000 0.00197 0.00205 -0.10159 D88 -1.49866 0.00441 0.00000 0.05940 0.05903 -1.43963 D89 1.64294 -0.00054 0.00000 -0.01276 -0.01283 1.63011 D90 -2.10321 -0.00202 0.00000 -0.04936 -0.04936 -2.15257 D91 -1.74658 -0.00352 0.00000 -0.05326 -0.05315 -1.79973 D92 3.14159 0.00088 0.00000 0.00418 0.00382 -3.13777 D93 0.00000 -0.00407 0.00000 -0.06799 -0.06803 -0.06803 D94 1.03838 0.00497 0.00000 0.06709 0.06724 1.10563 D95 1.39501 0.00347 0.00000 0.06319 0.06345 1.45847 D96 0.00000 0.00786 0.00000 0.12063 0.12043 0.12043 D97 3.14159 0.00292 0.00000 0.04847 0.04858 -3.09302 D98 0.42096 -0.00124 0.00000 -0.00284 -0.00287 0.41809 D99 2.08481 0.00221 0.00000 0.04736 0.04728 2.13209 D100 -1.05679 -0.00508 0.00000 -0.06153 -0.06173 -1.11851 D101 0.05610 0.00024 0.00000 0.00094 0.00082 0.05692 D102 1.71994 0.00370 0.00000 0.05114 0.05097 1.77092 D103 -1.42165 -0.00360 0.00000 -0.05775 -0.05804 -1.47968 D104 1.47775 -0.00415 0.00000 -0.06109 -0.06068 1.41707 D105 3.14159 -0.00070 0.00000 -0.01089 -0.01053 3.13106 D106 0.00000 -0.00799 0.00000 -0.11979 -0.11953 -0.11953 D107 -1.66384 0.00080 0.00000 0.01108 0.01120 -1.65264 D108 0.00000 0.00425 0.00000 0.06128 0.06136 0.06136 D109 -3.14159 -0.00304 0.00000 -0.04761 -0.04765 3.09394 Item Value Threshold Converged? Maximum Force 0.012884 0.000450 NO RMS Force 0.003042 0.000300 NO Maximum Displacement 0.068492 0.001800 NO RMS Displacement 0.013291 0.001200 NO Predicted change in Energy=-1.513920D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.874563 -2.544001 1.214894 2 1 0 0.988660 -2.013369 2.139572 3 1 0 0.752776 -3.607004 1.270213 4 6 0 1.016314 -1.901449 0.001846 5 6 0 0.876060 -2.535509 -1.214593 6 1 0 1.182953 -0.838895 0.005933 7 1 0 0.985271 -1.997542 -2.135687 8 1 0 0.752533 -3.597395 -1.278697 9 6 0 -1.320185 -2.403968 1.212885 10 1 0 -1.426570 -2.930936 2.140549 11 1 0 -1.221139 -1.338189 1.262104 12 6 0 -1.442750 -3.057015 0.003650 13 6 0 -1.310905 -2.428317 -1.216199 14 1 0 -1.584983 -4.123125 0.014015 15 1 0 -1.404044 -2.974187 -2.134287 16 1 0 -1.210579 -1.364114 -1.286101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072203 0.000000 3 H 1.071386 1.830601 0.000000 4 C 1.380018 2.140831 2.141757 0.000000 5 C 2.429502 3.396429 2.708794 1.378923 0.000000 6 H 2.112836 2.443267 3.073416 1.075550 2.112431 7 H 3.396655 4.275290 3.774199 2.139918 1.072263 8 H 2.709709 3.774845 2.548928 2.141402 1.070967 9 C 2.199211 2.518349 2.397447 2.679248 3.276194 10 H 2.510332 2.583654 2.442151 3.406108 4.088453 11 H 2.418300 2.471645 3.007312 2.629012 3.459168 12 C 2.664626 3.400458 2.593647 2.717045 2.670761 13 C 3.271064 4.089178 3.439524 2.679024 2.189591 14 H 3.159922 3.948759 2.703614 3.420926 3.175962 15 H 4.073588 4.991400 4.079577 3.401759 2.497428 16 H 3.463369 4.122308 3.926839 2.628040 2.394022 6 7 8 9 10 6 H 0.000000 7 H 2.442966 0.000000 8 H 3.073249 1.829789 0.000000 9 C 3.189339 4.085737 3.453753 0.000000 10 H 3.967723 4.997439 4.109002 1.072182 0.000000 11 H 2.758064 4.104628 3.931292 1.071502 1.830495 12 C 3.437205 3.405074 2.599171 1.379762 2.140676 13 C 3.199874 2.510667 2.372429 2.429224 3.396139 14 H 4.295078 3.968063 2.722402 2.112560 2.443063 15 H 3.979016 2.581213 2.402341 3.396431 4.275114 16 H 2.770236 2.438193 2.973450 2.708919 3.774058 11 12 13 14 15 11 H 0.000000 12 C 2.141770 0.000000 13 C 2.708952 1.378650 0.000000 14 H 3.073431 1.075606 2.112088 0.000000 15 H 3.774310 2.139890 1.072164 2.442948 0.000000 16 H 2.548359 2.140858 1.071205 3.072885 1.830078 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.007124 -1.256838 -0.281590 2 1 0 1.183343 -2.191588 0.213191 3 1 0 0.678885 -1.294602 -1.300757 4 6 0 1.321699 -0.058194 0.325653 5 6 0 1.111963 1.170340 -0.264384 6 1 0 1.691321 -0.081587 1.335425 7 1 0 1.362100 2.079841 0.245507 8 1 0 0.787235 1.251951 -1.281666 9 6 0 -1.116529 -1.167965 0.282975 10 1 0 -1.362034 -2.084274 -0.216703 11 1 0 -0.814414 -1.233762 1.308896 12 6 0 -1.312920 0.052882 -0.329157 13 6 0 -1.010460 1.258886 0.266451 14 1 0 -1.659918 0.060895 -1.347222 15 1 0 -1.169376 2.186386 -0.247381 16 1 0 -0.702410 1.312072 1.291027 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4909147 3.9758370 2.4515770 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.9346828324 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.593700780 A.U. after 13 cycles Convg = 0.4322D-08 -V/T = 2.0015 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 -0.029836499 0.008978856 -0.008466772 2 1 0.006467077 -0.001681914 0.000353881 3 1 0.014597763 -0.000489757 0.000986075 4 6 0.046565596 -0.007562110 0.001112248 5 6 -0.030231944 0.007394436 0.007621241 6 1 -0.000698134 0.000247546 -0.000016029 7 1 0.006682566 -0.001722272 -0.000345039 8 1 0.015802705 -0.000915826 -0.000842712 9 6 0.030240664 -0.008560880 -0.008562405 10 1 -0.006701970 0.001569839 0.000287843 11 1 -0.013528938 0.000251855 0.000725622 12 6 -0.048343213 0.007278379 0.000665753 13 6 0.030233660 -0.006704100 0.007700612 14 1 0.000617974 -0.000239348 0.000015443 15 1 -0.007196655 0.001636827 -0.000392724 16 1 -0.014670650 0.000518469 -0.000843037 ------------------------------------------------------------------- Cartesian Forces: Max 0.048343213 RMS 0.014308318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006308595 RMS 0.001889625 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02352 0.00251 0.00573 0.00646 0.00757 Eigenvalues --- 0.00797 0.00912 0.00960 0.01093 0.01198 Eigenvalues --- 0.01210 0.01242 0.01253 0.01262 0.01270 Eigenvalues --- 0.01535 0.01569 0.01910 0.01979 0.02226 Eigenvalues --- 0.03164 0.03453 0.03652 0.04509 0.05822 Eigenvalues --- 0.06400 0.06437 0.07716 0.19071 0.23802 Eigenvalues --- 0.24045 0.26757 0.26978 0.28967 0.29162 Eigenvalues --- 0.29658 0.31878 0.32250 0.32318 0.33979 Eigenvalues --- 0.39039 0.39106 Eigenvectors required to have negative eigenvalues: R21 R4 R24 R8 R5 1 -0.29953 0.29681 -0.19383 0.19149 0.18986 R22 R6 D105 D100 D33 1 -0.18965 0.13008 0.12455 -0.12430 -0.12367 RFO step: Lambda0=3.777175475D-06 Lambda=-2.01448087D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.642 Iteration 1 RMS(Cart)= 0.01217758 RMS(Int)= 0.00064375 Iteration 2 RMS(Cart)= 0.00035215 RMS(Int)= 0.00053899 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00053899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02617 -0.00042 0.00000 0.00086 0.00105 2.02722 R2 2.02463 -0.00097 0.00000 -0.00153 -0.00116 2.02347 R3 2.60786 -0.00491 0.00000 -0.00389 -0.00360 2.60426 R4 4.15591 -0.00170 0.00000 -0.06556 -0.06557 4.09033 R5 4.74384 0.00111 0.00000 -0.00215 -0.00254 4.74130 R6 4.56992 0.00009 0.00000 0.00100 0.00080 4.57072 R7 5.03541 0.00018 0.00000 0.02015 0.01985 5.05526 R8 4.75899 0.00110 0.00000 -0.00387 -0.00422 4.75477 R9 4.53052 0.00039 0.00000 0.00906 0.00874 4.53926 R10 4.90128 0.00348 0.00000 0.08106 0.08159 4.98287 R11 2.60579 -0.00419 0.00000 -0.00348 -0.00324 2.60254 R12 2.03249 0.00014 0.00000 -0.00029 -0.00029 2.03220 R13 5.06304 -0.00012 0.00000 0.01394 0.01368 5.07673 R14 4.96811 0.00290 0.00000 0.06860 0.06908 5.03720 R15 5.13447 0.00592 0.00000 0.10149 0.10147 5.23594 R16 5.06262 0.00022 0.00000 0.01882 0.01854 5.08116 R17 4.96628 0.00340 0.00000 0.07665 0.07709 5.04337 R18 2.02628 -0.00036 0.00000 0.00084 0.00103 2.02732 R19 2.02383 -0.00115 0.00000 -0.00169 -0.00128 2.02255 R20 5.04701 0.00027 0.00000 0.02083 0.02055 5.06756 R21 4.13773 -0.00160 0.00000 -0.05638 -0.05640 4.08132 R22 4.71946 0.00126 0.00000 0.00683 0.00646 4.72592 R23 4.52405 0.00062 0.00000 0.01484 0.01459 4.53864 R24 4.74447 0.00109 0.00000 0.00191 0.00160 4.74607 R25 4.91172 0.00374 0.00000 0.08387 0.08438 4.99610 R26 4.48324 0.00091 0.00000 0.02148 0.02118 4.50442 R27 2.02613 -0.00043 0.00000 0.00085 0.00105 2.02718 R28 2.02485 -0.00089 0.00000 -0.00146 -0.00113 2.02371 R29 2.60737 -0.00507 0.00000 -0.00399 -0.00360 2.60377 R30 2.60527 -0.00432 0.00000 -0.00355 -0.00329 2.60198 R31 2.03260 0.00016 0.00000 -0.00026 -0.00026 2.03234 R32 2.02610 -0.00041 0.00000 0.00078 0.00101 2.02711 R33 2.02428 -0.00106 0.00000 -0.00158 -0.00124 2.02305 A1 2.04721 -0.00115 0.00000 -0.00391 -0.00571 2.04150 A2 2.11379 -0.00082 0.00000 -0.00390 -0.00571 2.10808 A3 1.42612 0.00149 0.00000 0.02500 0.02520 1.45132 A4 1.39856 0.00132 0.00000 0.03245 0.03251 1.43107 A5 2.18934 0.00036 0.00000 0.02668 0.02642 2.21576 A6 2.11651 0.00143 0.00000 -0.00388 -0.00631 2.11021 A7 1.29099 0.00100 0.00000 0.03788 0.03804 1.32903 A8 1.97708 0.00094 0.00000 0.03714 0.03706 2.01414 A9 2.08294 0.00170 0.00000 0.03341 0.03349 2.11643 A10 0.76016 -0.00066 0.00000 -0.00097 -0.00124 0.75892 A11 0.85098 -0.00142 0.00000 -0.00362 -0.00393 0.84705 A12 0.86482 -0.00089 0.00000 -0.00449 -0.00491 0.85992 A13 2.15422 -0.00160 0.00000 -0.01258 -0.01430 2.13992 A14 2.06299 0.00070 0.00000 0.00417 0.00398 2.06697 A15 1.79143 -0.00275 0.00000 -0.03378 -0.03403 1.75740 A16 2.02522 -0.00301 0.00000 -0.04629 -0.04651 1.97871 A17 2.06392 0.00068 0.00000 0.00425 0.00405 2.06797 A18 1.79651 -0.00291 0.00000 -0.03345 -0.03370 1.76281 A19 2.02065 -0.00306 0.00000 -0.04449 -0.04473 1.97592 A20 1.89514 0.00045 0.00000 0.00585 0.00584 1.90099 A21 1.48908 0.00072 0.00000 0.00898 0.00912 1.49820 A22 2.16565 -0.00048 0.00000 -0.00403 -0.00408 2.16156 A23 1.90774 0.00034 0.00000 0.00461 0.00458 1.91232 A24 1.50190 0.00068 0.00000 0.00802 0.00816 1.51006 A25 0.94106 -0.00226 0.00000 -0.00820 -0.00850 0.93256 A26 1.07118 -0.00228 0.00000 -0.01694 -0.01715 1.05402 A27 0.82378 -0.00159 0.00000 -0.01686 -0.01704 0.80674 A28 1.07103 -0.00225 0.00000 -0.01665 -0.01690 1.05413 A29 1.01216 -0.00225 0.00000 -0.02482 -0.02489 0.98727 A30 0.82355 -0.00156 0.00000 -0.01743 -0.01759 0.80597 A31 2.11384 -0.00080 0.00000 -0.00428 -0.00600 2.10783 A32 2.11818 0.00132 0.00000 -0.00312 -0.00561 2.11258 A33 2.09266 0.00165 0.00000 0.03136 0.03140 2.12405 A34 2.04630 -0.00104 0.00000 -0.00334 -0.00511 2.04119 A35 2.18735 0.00046 0.00000 0.02533 0.02509 2.21244 A36 1.43516 0.00141 0.00000 0.02351 0.02375 1.45891 A37 1.38740 0.00136 0.00000 0.03222 0.03231 1.41971 A38 1.26452 0.00129 0.00000 0.04060 0.04080 1.30532 A39 1.96365 0.00109 0.00000 0.03809 0.03800 2.00166 A40 0.85132 -0.00127 0.00000 -0.00439 -0.00470 0.84662 A41 0.86640 -0.00087 0.00000 -0.00558 -0.00599 0.86041 A42 0.76583 -0.00072 0.00000 -0.00272 -0.00300 0.76283 A43 0.76166 -0.00070 0.00000 -0.00137 -0.00165 0.76001 A44 0.84693 -0.00135 0.00000 -0.00278 -0.00309 0.84384 A45 1.41904 0.00149 0.00000 0.02575 0.02594 1.44498 A46 1.31199 0.00085 0.00000 0.03423 0.03437 1.34636 A47 2.06843 0.00184 0.00000 0.03613 0.03622 2.10465 A48 0.86438 -0.00086 0.00000 -0.00445 -0.00489 0.85949 A49 1.38826 0.00134 0.00000 0.03333 0.03344 1.42170 A50 2.00214 0.00074 0.00000 0.03267 0.03254 2.03468 A51 2.17705 0.00043 0.00000 0.02815 0.02790 2.20495 A52 2.04687 -0.00118 0.00000 -0.00403 -0.00574 2.04113 A53 2.11395 -0.00079 0.00000 -0.00395 -0.00587 2.10808 A54 2.11676 0.00142 0.00000 -0.00356 -0.00593 2.11083 A55 0.94554 -0.00227 0.00000 -0.00907 -0.00935 0.93619 A56 1.08125 -0.00235 0.00000 -0.01862 -0.01882 1.06243 A57 1.80415 -0.00291 0.00000 -0.03477 -0.03499 1.76916 A58 1.87701 0.00049 0.00000 0.00795 0.00790 1.88490 A59 0.82900 -0.00165 0.00000 -0.01822 -0.01837 0.81063 A60 1.08060 -0.00233 0.00000 -0.01864 -0.01885 1.06176 A61 1.02614 -0.00237 0.00000 -0.02762 -0.02765 0.99850 A62 2.03513 -0.00315 0.00000 -0.04707 -0.04728 1.98785 A63 1.46766 0.00080 0.00000 0.01140 0.01156 1.47922 A64 0.82804 -0.00158 0.00000 -0.01815 -0.01830 0.80974 A65 2.14270 -0.00039 0.00000 -0.00149 -0.00155 2.14115 A66 1.80310 -0.00283 0.00000 -0.03647 -0.03668 1.76642 A67 1.88888 0.00039 0.00000 0.00697 0.00691 1.89579 A68 2.04403 -0.00315 0.00000 -0.04990 -0.05012 1.99391 A69 1.48105 0.00074 0.00000 0.01026 0.01042 1.49147 A70 2.15451 -0.00154 0.00000 -0.01256 -0.01438 2.14013 A71 2.06284 0.00066 0.00000 0.00402 0.00382 2.06666 A72 2.06368 0.00064 0.00000 0.00420 0.00403 2.06771 A73 0.84771 -0.00123 0.00000 -0.00378 -0.00407 0.84364 A74 0.86761 -0.00086 0.00000 -0.00573 -0.00616 0.86145 A75 2.17112 0.00059 0.00000 0.02806 0.02784 2.19896 A76 0.76620 -0.00074 0.00000 -0.00274 -0.00301 0.76319 A77 2.08261 0.00171 0.00000 0.03257 0.03264 2.11524 A78 1.42346 0.00149 0.00000 0.02574 0.02597 1.44943 A79 1.28699 0.00115 0.00000 0.03755 0.03770 1.32469 A80 1.37159 0.00146 0.00000 0.03461 0.03475 1.40634 A81 1.98928 0.00091 0.00000 0.03456 0.03443 2.02371 A82 2.11435 -0.00074 0.00000 -0.00410 -0.00596 2.10839 A83 2.11734 0.00126 0.00000 -0.00357 -0.00588 2.11146 A84 2.04661 -0.00104 0.00000 -0.00311 -0.00492 2.04168 D1 -3.13812 0.00050 0.00000 0.00377 0.00345 -3.13468 D2 -0.06672 -0.00321 0.00000 -0.06692 -0.06688 -0.13361 D3 -2.16657 -0.00198 0.00000 -0.04976 -0.04967 -2.21624 D4 -1.81343 -0.00260 0.00000 -0.05041 -0.05039 -1.86382 D5 0.12081 0.00621 0.00000 0.12440 0.12384 0.24465 D6 -3.09098 0.00249 0.00000 0.05371 0.05351 -3.03746 D7 1.09236 0.00372 0.00000 0.07086 0.07073 1.16308 D8 1.44550 0.00311 0.00000 0.07021 0.07001 1.51550 D9 -1.42070 0.00314 0.00000 0.05787 0.05754 -1.36316 D10 1.65070 -0.00058 0.00000 -0.01282 -0.01279 1.63791 D11 -0.44915 0.00065 0.00000 0.00434 0.00442 -0.44473 D12 -0.09601 0.00004 0.00000 0.00369 0.00370 -0.09231 D13 2.53766 0.00071 0.00000 0.00903 0.00913 2.54679 D14 2.99345 0.00096 0.00000 0.01207 0.01208 3.00553 D15 2.08975 0.00106 0.00000 0.02108 0.02121 2.11096 D16 -1.99749 0.00043 0.00000 0.01061 0.01058 -1.98691 D17 3.07451 0.00032 0.00000 -0.00003 0.00021 3.07472 D18 -2.75289 0.00058 0.00000 0.00301 0.00316 -2.74973 D19 2.62659 0.00067 0.00000 0.01202 0.01229 2.63889 D20 -1.46064 0.00005 0.00000 0.00155 0.00166 -1.45898 D21 2.04950 0.00014 0.00000 -0.00262 -0.00239 2.04711 D22 2.50528 0.00040 0.00000 0.00042 0.00056 2.50585 D23 1.60158 0.00049 0.00000 0.00943 0.00970 1.61128 D24 -2.48565 -0.00013 0.00000 -0.00104 -0.00094 -2.48659 D25 2.00112 0.00055 0.00000 0.02001 0.01981 2.02093 D26 3.13151 -0.00045 0.00000 -0.00573 -0.00541 3.12609 D27 -0.11886 -0.00630 0.00000 -0.12564 -0.12511 -0.24397 D28 1.39508 -0.00298 0.00000 -0.05683 -0.05647 1.33861 D29 0.06014 0.00327 0.00000 0.06500 0.06496 0.12510 D30 3.09296 -0.00259 0.00000 -0.05491 -0.05473 3.03823 D31 -1.67629 0.00074 0.00000 0.01390 0.01391 -1.66238 D32 2.14832 0.00206 0.00000 0.04980 0.04969 2.19801 D33 -1.10204 -0.00380 0.00000 -0.07011 -0.07000 -1.17205 D34 0.41190 -0.00047 0.00000 -0.00130 -0.00136 0.41053 D35 1.78818 0.00268 0.00000 0.05125 0.05112 1.83930 D36 -1.46219 -0.00317 0.00000 -0.06866 -0.06857 -1.53075 D37 0.05175 0.00016 0.00000 0.00015 0.00007 0.05183 D38 2.63184 0.00061 0.00000 0.01149 0.01171 2.64355 D39 1.60260 0.00052 0.00000 0.00982 0.01006 1.61266 D40 2.09321 0.00101 0.00000 0.01992 0.02007 2.11328 D41 -1.44996 -0.00004 0.00000 0.00007 0.00016 -1.44980 D42 -2.47920 -0.00013 0.00000 -0.00160 -0.00149 -2.48069 D43 -1.98859 0.00036 0.00000 0.00850 0.00852 -1.98007 D44 3.07476 0.00030 0.00000 -0.00008 0.00014 3.07491 D45 2.04552 0.00021 0.00000 -0.00174 -0.00151 2.04401 D46 2.53613 0.00069 0.00000 0.00836 0.00850 2.54463 D47 -2.75125 0.00056 0.00000 0.00242 0.00257 -2.74868 D48 2.50270 0.00047 0.00000 0.00075 0.00091 2.50361 D49 2.99331 0.00095 0.00000 0.01085 0.01092 3.00423 D50 0.98773 -0.00061 0.00000 -0.02961 -0.02923 0.95850 D51 -2.41177 -0.00059 0.00000 -0.00702 -0.00695 -2.41872 D52 2.41353 0.00052 0.00000 0.00698 0.00690 2.42043 D53 -3.12552 0.00000 0.00000 -0.00096 -0.00098 -3.12650 D54 -1.70563 -0.00110 0.00000 -0.01128 -0.01115 -1.71678 D55 3.11967 0.00001 0.00000 0.00271 0.00270 3.12237 D56 -2.41939 -0.00051 0.00000 -0.00523 -0.00518 -2.42457 D57 3.13393 -0.00009 0.00000 0.00018 0.00017 3.13410 D58 1.67605 0.00101 0.00000 0.01417 0.01402 1.69006 D59 2.42017 0.00049 0.00000 0.00623 0.00614 2.42631 D60 -2.63743 -0.00051 0.00000 -0.01225 -0.01241 -2.64984 D61 -1.60382 -0.00053 0.00000 -0.01139 -0.01155 -1.61537 D62 -2.06665 -0.00093 0.00000 -0.02182 -0.02190 -2.08856 D63 1.44177 0.00013 0.00000 0.00057 0.00048 1.44225 D64 2.47537 0.00011 0.00000 0.00143 0.00135 2.47672 D65 2.01254 -0.00029 0.00000 -0.00900 -0.00900 2.00354 D66 -3.10734 -0.00006 0.00000 0.00287 0.00272 -3.10463 D67 -2.07374 -0.00009 0.00000 0.00374 0.00358 -2.07015 D68 -2.53657 -0.00049 0.00000 -0.00670 -0.00677 -2.54334 D69 2.71854 -0.00039 0.00000 -0.00012 -0.00023 2.71832 D70 -2.53103 -0.00041 0.00000 0.00075 0.00064 -2.53040 D71 -2.99387 -0.00081 0.00000 -0.00969 -0.00971 -3.00358 D72 -2.53565 -0.00052 0.00000 -0.00760 -0.00768 -2.54333 D73 -2.99318 -0.00082 0.00000 -0.01080 -0.01079 -3.00396 D74 -2.06017 -0.00101 0.00000 -0.02351 -0.02360 -2.08377 D75 2.02239 -0.00036 0.00000 -0.01082 -0.01079 2.01161 D76 -3.10677 -0.00008 0.00000 0.00291 0.00272 -3.10405 D77 2.71889 -0.00038 0.00000 -0.00028 -0.00039 2.71850 D78 -2.63129 -0.00057 0.00000 -0.01300 -0.01320 -2.64449 D79 1.45128 0.00007 0.00000 -0.00031 -0.00039 1.45089 D80 -2.07474 -0.00006 0.00000 0.00398 0.00378 -2.07096 D81 -2.53226 -0.00036 0.00000 0.00079 0.00067 -2.53159 D82 -1.59926 -0.00055 0.00000 -0.01192 -0.01214 -1.61140 D83 2.48331 0.00010 0.00000 0.00077 0.00067 2.48398 D84 1.98330 0.00054 0.00000 0.01915 0.01901 2.00231 D85 1.02152 -0.00086 0.00000 -0.03343 -0.03297 0.98855 D86 -0.45443 0.00068 0.00000 0.00435 0.00445 -0.44998 D87 -0.10159 0.00005 0.00000 0.00383 0.00387 -0.09773 D88 -1.43963 0.00323 0.00000 0.06024 0.05990 -1.37973 D89 1.63011 -0.00056 0.00000 -0.01179 -0.01174 1.61837 D90 -2.15257 -0.00206 0.00000 -0.05179 -0.05170 -2.20428 D91 -1.79973 -0.00268 0.00000 -0.05232 -0.05229 -1.85202 D92 -3.13777 0.00050 0.00000 0.00409 0.00375 -3.13402 D93 -0.06803 -0.00330 0.00000 -0.06793 -0.06789 -0.13593 D94 1.10563 0.00365 0.00000 0.06826 0.06814 1.17377 D95 1.45847 0.00303 0.00000 0.06773 0.06756 1.52602 D96 0.12043 0.00620 0.00000 0.12414 0.12359 0.24402 D97 -3.09302 0.00241 0.00000 0.05211 0.05195 -3.04107 D98 0.41809 -0.00052 0.00000 -0.00161 -0.00170 0.41639 D99 2.13209 0.00217 0.00000 0.05270 0.05257 2.18466 D100 -1.11851 -0.00369 0.00000 -0.06730 -0.06721 -1.18572 D101 0.05692 0.00012 0.00000 -0.00010 -0.00019 0.05673 D102 1.77092 0.00281 0.00000 0.05421 0.05409 1.82501 D103 -1.47968 -0.00305 0.00000 -0.06579 -0.06569 -1.54537 D104 1.41707 -0.00314 0.00000 -0.06032 -0.05994 1.35713 D105 3.13106 -0.00045 0.00000 -0.00601 -0.00566 3.12540 D106 -0.11953 -0.00631 0.00000 -0.12601 -0.12544 -0.24498 D107 -1.65264 0.00066 0.00000 0.01175 0.01175 -1.64089 D108 0.06136 0.00335 0.00000 0.06606 0.06603 0.12739 D109 3.09394 -0.00251 0.00000 -0.05394 -0.05375 3.04019 Item Value Threshold Converged? Maximum Force 0.006309 0.000450 NO RMS Force 0.001890 0.000300 NO Maximum Displacement 0.064642 0.001800 NO RMS Displacement 0.012300 0.001200 NO Predicted change in Energy=-1.141149D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.858067 -2.536953 1.209034 2 1 0 1.002007 -2.014290 2.134733 3 1 0 0.781330 -3.603729 1.260531 4 6 0 1.043393 -1.898055 0.002113 5 6 0 0.861350 -2.530114 -1.207871 6 1 0 1.212486 -0.836043 0.005698 7 1 0 1.000153 -2.000178 -2.130271 8 1 0 0.783886 -3.595920 -1.267655 9 6 0 -1.302750 -2.410568 1.206343 10 1 0 -1.440525 -2.929851 2.134850 11 1 0 -1.244546 -1.342212 1.251770 12 6 0 -1.471781 -3.060336 0.003134 13 6 0 -1.296224 -2.433355 -1.210107 14 1 0 -1.619189 -4.125607 0.013150 15 1 0 -1.421151 -2.971427 -2.129647 16 1 0 -1.238529 -1.366376 -1.275711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072759 0.000000 3 H 1.070772 1.827359 0.000000 4 C 1.378113 2.136186 2.135795 0.000000 5 C 2.416917 3.385093 2.692965 1.377207 0.000000 6 H 2.113464 2.442408 3.069298 1.075396 2.113273 7 H 3.385155 4.265027 3.757233 2.135266 1.072810 8 H 2.694606 3.758373 2.528199 2.135978 1.070288 9 C 2.164511 2.516117 2.402074 2.686489 3.244387 10 H 2.508989 2.608489 2.480965 3.432640 4.078260 11 H 2.418721 2.505656 3.036233 2.665570 3.449020 12 C 2.675129 3.428928 2.636823 2.770739 2.681635 13 C 3.240979 4.079881 3.433666 2.688834 2.159744 14 H 3.176595 3.978622 2.755142 3.471520 3.192110 15 H 4.065759 4.997273 4.091948 3.430817 2.500847 16 H 3.455420 4.131697 3.939303 2.668836 2.401745 6 7 8 9 10 6 H 0.000000 7 H 2.441856 0.000000 8 H 3.069536 1.826820 0.000000 9 C 3.201107 4.074895 3.446705 0.000000 10 H 3.994470 5.001246 4.119307 1.072736 0.000000 11 H 2.801055 4.112152 3.942238 1.070904 1.827249 12 C 3.486083 3.433047 2.643821 1.377854 2.135934 13 C 3.212976 2.511512 2.383638 2.416566 3.384681 14 H 4.340469 3.996581 2.774131 2.113103 2.441999 15 H 4.006945 2.608838 2.448512 3.384880 4.264744 16 H 2.816156 2.478644 3.010166 2.693521 3.757285 11 12 13 14 15 11 H 0.000000 12 C 2.136042 0.000000 13 C 2.693343 1.376909 0.000000 14 H 3.069499 1.075468 2.112908 0.000000 15 H 3.757594 2.135234 1.072699 2.441911 0.000000 16 H 2.527604 2.135264 1.070550 3.069108 1.827224 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.022418 -1.224743 -0.277967 2 1 0 1.253000 -2.156171 0.201705 3 1 0 0.732387 -1.267610 -1.307819 4 6 0 1.352031 -0.025305 0.315245 5 6 0 1.066867 1.191719 -0.262886 6 1 0 1.730664 -0.038901 1.321688 7 1 0 1.324358 2.108153 0.231855 8 1 0 0.778155 1.260120 -1.291226 9 6 0 -1.068768 -1.189642 0.279544 10 1 0 -1.323215 -2.112272 -0.204990 11 1 0 -0.798172 -1.243409 1.314301 12 6 0 -1.344851 0.020530 -0.318572 13 6 0 -1.027093 1.226520 0.264949 14 1 0 -1.703121 0.020216 -1.332611 15 1 0 -1.242244 2.151607 -0.233658 16 1 0 -0.755441 1.283786 1.298875 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5381914 3.9567712 2.4523999 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1080277799 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.605012425 A.U. after 12 cycles Convg = 0.7203D-08 -V/T = 2.0015 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 -0.023510801 0.006614381 -0.003636941 2 1 0.004628982 -0.001704981 0.000444488 3 1 0.011155144 -0.000615466 0.001181753 4 6 0.033566708 -0.005087594 0.000449013 5 6 -0.023470838 0.005718969 0.003340501 6 1 -0.000506248 0.000187991 -0.000036465 7 1 0.004805591 -0.001772648 -0.000448889 8 1 0.012062791 -0.000990531 -0.001011533 9 6 0.023808103 -0.006416277 -0.003616433 10 1 -0.004843290 0.001642777 0.000400344 11 1 -0.010334106 0.000459572 0.000942541 12 6 -0.034840180 0.004939200 0.000157823 13 6 0.023458749 -0.005227142 0.003389392 14 1 0.000358989 -0.000157365 -0.000009922 15 1 -0.005222945 0.001723637 -0.000495558 16 1 -0.011116649 0.000685477 -0.001050114 ------------------------------------------------------------------- Cartesian Forces: Max 0.034840180 RMS 0.010626958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004667595 RMS 0.001286106 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02347 0.00251 0.00574 0.00685 0.00757 Eigenvalues --- 0.00796 0.00903 0.00959 0.01092 0.01200 Eigenvalues --- 0.01240 0.01246 0.01251 0.01260 0.01273 Eigenvalues --- 0.01530 0.01565 0.01904 0.01976 0.02215 Eigenvalues --- 0.03153 0.03443 0.03641 0.04520 0.05783 Eigenvalues --- 0.06354 0.06379 0.07630 0.19005 0.23768 Eigenvalues --- 0.24004 0.26737 0.26945 0.28933 0.29054 Eigenvalues --- 0.29600 0.31835 0.32205 0.32260 0.33968 Eigenvalues --- 0.39039 0.39103 Eigenvectors required to have negative eigenvalues: R21 R4 R24 R8 R5 1 0.30097 -0.29911 0.19444 -0.19230 -0.19071 R22 R6 R9 D105 R23 1 0.19039 -0.13053 -0.12369 -0.12336 0.12310 RFO step: Lambda0=3.348030318D-09 Lambda=-1.38741136D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.693 Iteration 1 RMS(Cart)= 0.01151876 RMS(Int)= 0.00071047 Iteration 2 RMS(Cart)= 0.00037551 RMS(Int)= 0.00058052 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00058052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02722 -0.00006 0.00000 0.00156 0.00180 2.02902 R2 2.02347 -0.00035 0.00000 0.00080 0.00125 2.02471 R3 2.60426 -0.00153 0.00000 0.00272 0.00294 2.60719 R4 4.09033 -0.00184 0.00000 -0.07381 -0.07398 4.01635 R5 4.74130 0.00034 0.00000 -0.01105 -0.01148 4.72983 R6 4.57072 0.00002 0.00000 -0.00157 -0.00170 4.56902 R7 5.05526 0.00056 0.00000 0.01366 0.01326 5.06852 R8 4.75477 0.00031 0.00000 -0.01348 -0.01387 4.74090 R9 4.53926 0.00028 0.00000 0.00688 0.00664 4.54590 R10 4.98287 0.00299 0.00000 0.08389 0.08450 5.06737 R11 2.60254 -0.00127 0.00000 0.00360 0.00379 2.60634 R12 2.03220 0.00011 0.00000 -0.00015 -0.00015 2.03206 R13 5.07673 0.00034 0.00000 0.00724 0.00689 5.08362 R14 5.03720 0.00253 0.00000 0.07015 0.07073 5.10793 R15 5.23594 0.00408 0.00000 0.08839 0.08847 5.32441 R16 5.08116 0.00053 0.00000 0.00947 0.00908 5.09024 R17 5.04337 0.00286 0.00000 0.07710 0.07765 5.12102 R18 2.02732 -0.00006 0.00000 0.00151 0.00178 2.02910 R19 2.02255 -0.00042 0.00000 0.00095 0.00150 2.02405 R20 5.06756 0.00058 0.00000 0.01206 0.01164 5.07920 R21 4.08132 -0.00170 0.00000 -0.06996 -0.07016 4.01117 R22 4.72592 0.00052 0.00000 -0.00499 -0.00542 4.72049 R23 4.53864 0.00045 0.00000 0.00980 0.00962 4.54826 R24 4.74607 0.00037 0.00000 -0.01054 -0.01092 4.73515 R25 4.99610 0.00315 0.00000 0.08661 0.08722 5.08332 R26 4.50442 0.00068 0.00000 0.01807 0.01785 4.52227 R27 2.02718 -0.00006 0.00000 0.00156 0.00182 2.02899 R28 2.02371 -0.00030 0.00000 0.00077 0.00116 2.02488 R29 2.60377 -0.00163 0.00000 0.00272 0.00303 2.60679 R30 2.60198 -0.00133 0.00000 0.00368 0.00390 2.60588 R31 2.03234 0.00011 0.00000 -0.00015 -0.00015 2.03219 R32 2.02711 -0.00009 0.00000 0.00154 0.00184 2.02894 R33 2.02305 -0.00037 0.00000 0.00088 0.00132 2.02437 A1 2.04150 -0.00070 0.00000 -0.00958 -0.01154 2.02996 A2 2.10808 -0.00042 0.00000 -0.00526 -0.00700 2.10108 A3 1.45132 0.00097 0.00000 0.02401 0.02421 1.47553 A4 1.43107 0.00107 0.00000 0.03078 0.03088 1.46195 A5 2.21576 0.00064 0.00000 0.02731 0.02708 2.24284 A6 2.11021 0.00028 0.00000 -0.00911 -0.01159 2.09862 A7 1.32903 0.00107 0.00000 0.03977 0.04002 1.36906 A8 2.01414 0.00103 0.00000 0.04024 0.04025 2.05439 A9 2.11643 0.00126 0.00000 0.03315 0.03322 2.14966 A10 0.75892 -0.00028 0.00000 -0.00069 -0.00099 0.75794 A11 0.84705 -0.00053 0.00000 -0.00112 -0.00143 0.84562 A12 0.85992 -0.00039 0.00000 -0.00308 -0.00353 0.85639 A13 2.13992 -0.00089 0.00000 -0.01234 -0.01405 2.12587 A14 2.06697 0.00028 0.00000 0.00206 0.00187 2.06883 A15 1.75740 -0.00160 0.00000 -0.03008 -0.03035 1.72705 A16 1.97871 -0.00192 0.00000 -0.04267 -0.04297 1.93573 A17 2.06797 0.00028 0.00000 0.00191 0.00171 2.06968 A18 1.76281 -0.00166 0.00000 -0.03095 -0.03120 1.73161 A19 1.97592 -0.00191 0.00000 -0.04195 -0.04224 1.93368 A20 1.90099 0.00026 0.00000 0.00481 0.00479 1.90577 A21 1.49820 0.00043 0.00000 0.00766 0.00781 1.50601 A22 2.16156 -0.00025 0.00000 -0.00466 -0.00477 2.15680 A23 1.91232 0.00020 0.00000 0.00321 0.00317 1.91549 A24 1.51006 0.00040 0.00000 0.00621 0.00639 1.51645 A25 0.93256 -0.00089 0.00000 -0.00383 -0.00417 0.92839 A26 1.05402 -0.00105 0.00000 -0.01249 -0.01280 1.04123 A27 0.80674 -0.00086 0.00000 -0.01479 -0.01505 0.79168 A28 1.05413 -0.00102 0.00000 -0.01211 -0.01244 1.04170 A29 0.98727 -0.00114 0.00000 -0.02005 -0.02021 0.96706 A30 0.80597 -0.00085 0.00000 -0.01511 -0.01538 0.79059 A31 2.10783 -0.00043 0.00000 -0.00573 -0.00751 2.10033 A32 2.11258 0.00026 0.00000 -0.00906 -0.01174 2.10083 A33 2.12405 0.00121 0.00000 0.03202 0.03205 2.15611 A34 2.04119 -0.00066 0.00000 -0.00888 -0.01096 2.03023 A35 2.21244 0.00067 0.00000 0.02748 0.02728 2.23972 A36 1.45891 0.00093 0.00000 0.02325 0.02352 1.48243 A37 1.41971 0.00110 0.00000 0.03173 0.03187 1.45158 A38 1.30532 0.00125 0.00000 0.04449 0.04482 1.35013 A39 2.00166 0.00113 0.00000 0.04336 0.04338 2.04504 A40 0.84662 -0.00049 0.00000 -0.00136 -0.00169 0.84493 A41 0.86041 -0.00039 0.00000 -0.00355 -0.00401 0.85640 A42 0.76283 -0.00034 0.00000 -0.00194 -0.00227 0.76055 A43 0.76001 -0.00030 0.00000 -0.00107 -0.00138 0.75863 A44 0.84384 -0.00049 0.00000 -0.00022 -0.00052 0.84332 A45 1.44498 0.00098 0.00000 0.02511 0.02530 1.47028 A46 1.34636 0.00094 0.00000 0.03572 0.03594 1.38230 A47 2.10465 0.00138 0.00000 0.03618 0.03627 2.14092 A48 0.85949 -0.00037 0.00000 -0.00300 -0.00346 0.85603 A49 1.42170 0.00110 0.00000 0.03218 0.03233 1.45403 A50 2.03468 0.00086 0.00000 0.03532 0.03528 2.06996 A51 2.20495 0.00070 0.00000 0.02931 0.02910 2.23405 A52 2.04113 -0.00072 0.00000 -0.00947 -0.01134 2.02979 A53 2.10808 -0.00041 0.00000 -0.00540 -0.00728 2.10080 A54 2.11083 0.00029 0.00000 -0.00890 -0.01131 2.09953 A55 0.93619 -0.00090 0.00000 -0.00475 -0.00508 0.93111 A56 1.06243 -0.00110 0.00000 -0.01449 -0.01480 1.04763 A57 1.76916 -0.00167 0.00000 -0.03242 -0.03263 1.73653 A58 1.88490 0.00031 0.00000 0.00760 0.00753 1.89243 A59 0.81063 -0.00089 0.00000 -0.01604 -0.01628 0.79435 A60 1.06176 -0.00109 0.00000 -0.01413 -0.01444 1.04732 A61 0.99850 -0.00122 0.00000 -0.02311 -0.02323 0.97526 A62 1.98785 -0.00198 0.00000 -0.04478 -0.04504 1.94282 A63 1.47922 0.00051 0.00000 0.01092 0.01108 1.49030 A64 0.80974 -0.00087 0.00000 -0.01598 -0.01625 0.79349 A65 2.14115 -0.00017 0.00000 -0.00118 -0.00129 2.13986 A66 1.76642 -0.00167 0.00000 -0.03285 -0.03307 1.73335 A67 1.89579 0.00026 0.00000 0.00630 0.00622 1.90201 A68 1.99391 -0.00203 0.00000 -0.04670 -0.04699 1.94692 A69 1.49147 0.00047 0.00000 0.00932 0.00953 1.50100 A70 2.14013 -0.00085 0.00000 -0.01237 -0.01419 2.12594 A71 2.06666 0.00026 0.00000 0.00187 0.00169 2.06835 A72 2.06771 0.00025 0.00000 0.00187 0.00170 2.06942 A73 0.84364 -0.00046 0.00000 -0.00064 -0.00095 0.84269 A74 0.86145 -0.00039 0.00000 -0.00383 -0.00432 0.85713 A75 2.19896 0.00078 0.00000 0.03071 0.03052 2.22949 A76 0.76319 -0.00034 0.00000 -0.00196 -0.00229 0.76090 A77 2.11524 0.00126 0.00000 0.03363 0.03369 2.14893 A78 1.44943 0.00100 0.00000 0.02580 0.02606 1.47549 A79 1.32469 0.00113 0.00000 0.04041 0.04066 1.36535 A80 1.40634 0.00119 0.00000 0.03472 0.03493 1.44127 A81 2.02371 0.00098 0.00000 0.03872 0.03866 2.06237 A82 2.10839 -0.00040 0.00000 -0.00584 -0.00778 2.10061 A83 2.11146 0.00022 0.00000 -0.00904 -0.01153 2.09992 A84 2.04168 -0.00065 0.00000 -0.00880 -0.01089 2.03080 D1 -3.13468 0.00026 0.00000 0.00408 0.00382 -3.13085 D2 -0.13361 -0.00243 0.00000 -0.06594 -0.06581 -0.19942 D3 -2.21624 -0.00166 0.00000 -0.04916 -0.04898 -2.26523 D4 -1.86382 -0.00189 0.00000 -0.04843 -0.04842 -1.91225 D5 0.24465 0.00458 0.00000 0.12511 0.12438 0.36903 D6 -3.03746 0.00190 0.00000 0.05509 0.05474 -2.98272 D7 1.16308 0.00267 0.00000 0.07187 0.07158 1.23466 D8 1.51550 0.00244 0.00000 0.07260 0.07214 1.58764 D9 -1.36316 0.00221 0.00000 0.05756 0.05728 -1.30588 D10 1.63791 -0.00048 0.00000 -0.01246 -0.01236 1.62555 D11 -0.44473 0.00029 0.00000 0.00432 0.00447 -0.44026 D12 -0.09231 0.00006 0.00000 0.00505 0.00503 -0.08728 D13 2.54679 0.00047 0.00000 0.00835 0.00843 2.55522 D14 3.00553 0.00057 0.00000 0.01080 0.01071 3.01624 D15 2.11096 0.00086 0.00000 0.02183 0.02194 2.13290 D16 -1.98691 0.00040 0.00000 0.01010 0.01004 -1.97687 D17 3.07472 0.00012 0.00000 0.00088 0.00111 3.07583 D18 -2.74973 0.00022 0.00000 0.00332 0.00340 -2.74633 D19 2.63889 0.00051 0.00000 0.01435 0.01463 2.65352 D20 -1.45898 0.00005 0.00000 0.00262 0.00273 -1.45626 D21 2.04711 0.00007 0.00000 -0.00026 0.00002 2.04714 D22 2.50585 0.00017 0.00000 0.00219 0.00231 2.50816 D23 1.61128 0.00046 0.00000 0.01321 0.01354 1.62482 D24 -2.48659 0.00000 0.00000 0.00148 0.00164 -2.48495 D25 2.02093 0.00048 0.00000 0.01563 0.01543 2.03635 D26 3.12609 -0.00024 0.00000 -0.00349 -0.00325 3.12284 D27 -0.24397 -0.00467 0.00000 -0.12811 -0.12737 -0.37133 D28 1.33861 -0.00211 0.00000 -0.05536 -0.05502 1.28359 D29 0.12510 0.00244 0.00000 0.06656 0.06641 0.19150 D30 3.03823 -0.00198 0.00000 -0.05806 -0.05771 2.98052 D31 -1.66238 0.00057 0.00000 0.01469 0.01463 -1.64775 D32 2.19801 0.00171 0.00000 0.05110 0.05092 2.24893 D33 -1.17205 -0.00272 0.00000 -0.07352 -0.07319 -1.24524 D34 0.41053 -0.00016 0.00000 -0.00077 -0.00085 0.40968 D35 1.83930 0.00196 0.00000 0.05149 0.05137 1.89067 D36 -1.53075 -0.00247 0.00000 -0.07313 -0.07274 -1.60350 D37 0.05183 0.00009 0.00000 -0.00038 -0.00040 0.05142 D38 2.64355 0.00046 0.00000 0.01352 0.01374 2.65729 D39 1.61266 0.00047 0.00000 0.01337 0.01366 1.62632 D40 2.11328 0.00082 0.00000 0.02066 0.02078 2.13406 D41 -1.44980 -0.00002 0.00000 0.00074 0.00083 -1.44897 D42 -2.48069 -0.00001 0.00000 0.00060 0.00075 -2.47994 D43 -1.98007 0.00034 0.00000 0.00789 0.00787 -1.97220 D44 3.07491 0.00010 0.00000 0.00080 0.00101 3.07592 D45 2.04401 0.00011 0.00000 0.00066 0.00093 2.04495 D46 2.54463 0.00046 0.00000 0.00795 0.00805 2.55269 D47 -2.74868 0.00020 0.00000 0.00264 0.00272 -2.74596 D48 2.50361 0.00021 0.00000 0.00249 0.00265 2.50625 D49 3.00423 0.00056 0.00000 0.00978 0.00977 3.01400 D50 0.95850 -0.00068 0.00000 -0.02748 -0.02716 0.93135 D51 -2.41872 -0.00026 0.00000 -0.00535 -0.00525 -2.42397 D52 2.42043 0.00023 0.00000 0.00514 0.00504 2.42547 D53 -3.12650 -0.00003 0.00000 -0.00172 -0.00174 -3.12824 D54 -1.71678 -0.00044 0.00000 -0.00713 -0.00694 -1.72372 D55 3.12237 0.00005 0.00000 0.00336 0.00335 3.12571 D56 -2.42457 -0.00020 0.00000 -0.00350 -0.00343 -2.42800 D57 3.13410 -0.00003 0.00000 0.00034 0.00034 3.13444 D58 1.69006 0.00046 0.00000 0.01083 0.01063 1.70069 D59 2.42631 0.00020 0.00000 0.00397 0.00385 2.43017 D60 -2.64984 -0.00043 0.00000 -0.01350 -0.01367 -2.66352 D61 -1.61537 -0.00049 0.00000 -0.01396 -0.01421 -1.62959 D62 -2.08856 -0.00082 0.00000 -0.02249 -0.02255 -2.11111 D63 1.44225 0.00006 0.00000 -0.00026 -0.00034 1.44191 D64 2.47672 -0.00001 0.00000 -0.00073 -0.00088 2.47584 D65 2.00354 -0.00033 0.00000 -0.00925 -0.00922 1.99432 D66 -3.10463 0.00005 0.00000 0.00270 0.00254 -3.10209 D67 -2.07015 -0.00002 0.00000 0.00224 0.00200 -2.06815 D68 -2.54334 -0.00034 0.00000 -0.00629 -0.00634 -2.54968 D69 2.71832 -0.00008 0.00000 0.00064 0.00057 2.71889 D70 -2.53040 -0.00015 0.00000 0.00018 0.00003 -2.53036 D71 -3.00358 -0.00047 0.00000 -0.00835 -0.00830 -3.01188 D72 -2.54333 -0.00037 0.00000 -0.00725 -0.00730 -2.55063 D73 -3.00396 -0.00049 0.00000 -0.00946 -0.00936 -3.01332 D74 -2.08377 -0.00088 0.00000 -0.02440 -0.02448 -2.10824 D75 2.01161 -0.00038 0.00000 -0.01141 -0.01135 2.00026 D76 -3.10405 0.00003 0.00000 0.00259 0.00239 -3.10166 D77 2.71850 -0.00009 0.00000 0.00038 0.00033 2.71883 D78 -2.64449 -0.00048 0.00000 -0.01456 -0.01479 -2.65927 D79 1.45089 0.00002 0.00000 -0.00158 -0.00166 1.44923 D80 -2.07096 -0.00001 0.00000 0.00231 0.00204 -2.06892 D81 -2.53159 -0.00013 0.00000 0.00011 -0.00002 -2.53161 D82 -1.61140 -0.00052 0.00000 -0.01484 -0.01514 -1.62653 D83 2.48398 -0.00002 0.00000 -0.00185 -0.00201 2.48197 D84 2.00231 0.00048 0.00000 0.01608 0.01596 2.01827 D85 0.98855 -0.00085 0.00000 -0.03322 -0.03282 0.95573 D86 -0.44998 0.00031 0.00000 0.00463 0.00480 -0.44518 D87 -0.09773 0.00007 0.00000 0.00563 0.00561 -0.09211 D88 -1.37973 0.00229 0.00000 0.06052 0.06023 -1.31950 D89 1.61837 -0.00045 0.00000 -0.01028 -0.01016 1.60821 D90 -2.20428 -0.00173 0.00000 -0.05167 -0.05149 -2.25577 D91 -1.85202 -0.00196 0.00000 -0.05068 -0.05068 -1.90270 D92 -3.13402 0.00025 0.00000 0.00422 0.00394 -3.13009 D93 -0.13593 -0.00248 0.00000 -0.06658 -0.06645 -0.20238 D94 1.17377 0.00260 0.00000 0.06916 0.06890 1.24266 D95 1.52602 0.00237 0.00000 0.07016 0.06971 1.59573 D96 0.24402 0.00458 0.00000 0.12505 0.12432 0.36834 D97 -3.04107 0.00185 0.00000 0.05425 0.05393 -2.98713 D98 0.41639 -0.00020 0.00000 -0.00137 -0.00151 0.41488 D99 2.18466 0.00180 0.00000 0.05439 0.05417 2.23883 D100 -1.18572 -0.00262 0.00000 -0.07002 -0.06973 -1.25545 D101 0.05673 0.00005 0.00000 -0.00089 -0.00094 0.05580 D102 1.82501 0.00206 0.00000 0.05487 0.05474 1.87975 D103 -1.54537 -0.00236 0.00000 -0.06954 -0.06917 -1.61454 D104 1.35713 -0.00225 0.00000 -0.05932 -0.05898 1.29815 D105 3.12540 -0.00025 0.00000 -0.00356 -0.00330 3.12210 D106 -0.24498 -0.00467 0.00000 -0.12797 -0.12721 -0.37219 D107 -1.64089 0.00048 0.00000 0.01152 0.01145 -1.62944 D108 0.12739 0.00249 0.00000 0.06728 0.06713 0.19452 D109 3.04019 -0.00193 0.00000 -0.05713 -0.05678 2.98342 Item Value Threshold Converged? Maximum Force 0.004668 0.000450 NO RMS Force 0.001286 0.000300 NO Maximum Displacement 0.060888 0.001800 NO RMS Displacement 0.011644 0.001200 NO Predicted change in Energy=-8.129879D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.839355 -2.530547 1.206271 2 1 0 1.012528 -2.015726 2.132458 3 1 0 0.810613 -3.600444 1.255858 4 6 0 1.067466 -1.896605 0.002291 5 6 0 0.843004 -2.525691 -1.204399 6 1 0 1.238523 -0.834983 0.005049 7 1 0 1.012134 -2.004210 -2.127652 8 1 0 0.816107 -3.594942 -1.260882 9 6 0 -1.282957 -2.416794 1.203017 10 1 0 -1.451884 -2.928336 2.131788 11 1 0 -1.268178 -1.346259 1.246514 12 6 0 -1.497985 -3.061542 0.002617 13 6 0 -1.277782 -2.437535 -1.207213 14 1 0 -1.651066 -4.125937 0.011923 15 1 0 -1.435702 -2.967282 -2.127647 16 1 0 -1.266199 -1.368183 -1.269899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073710 0.000000 3 H 1.071432 1.822232 0.000000 4 C 1.379668 2.134202 2.130838 0.000000 5 C 2.410677 3.379854 2.684959 1.379215 0.000000 6 H 2.115941 2.443583 3.065192 1.075318 2.116056 7 H 3.379634 4.260126 3.746560 2.133378 1.073753 8 H 2.687066 3.747968 2.516752 2.131464 1.071080 9 C 2.125361 2.508778 2.405588 2.690135 3.213599 10 H 2.502917 2.627962 2.517514 3.456349 4.069247 11 H 2.417819 2.536672 3.066400 2.702999 3.443127 12 C 2.682144 3.454364 2.681539 2.817555 2.687797 13 C 3.211825 4.071467 3.432268 2.693640 2.122619 14 H 3.189660 4.005545 2.807735 3.515741 3.203219 15 H 4.059758 5.004777 4.110344 3.456710 2.497978 16 H 3.451937 4.145835 3.959241 2.709925 2.406835 6 7 8 9 10 6 H 0.000000 7 H 2.442695 0.000000 8 H 3.065679 1.822127 0.000000 9 C 3.208600 4.065837 3.444547 0.000000 10 H 4.017889 5.006818 4.135016 1.073698 0.000000 11 H 2.843622 4.125255 3.960790 1.071520 1.822203 12 C 3.527895 3.457846 2.689975 1.379456 2.133833 13 C 3.220177 2.505733 2.393082 2.410325 3.379367 14 H 4.379515 4.021461 2.826470 2.115509 2.442898 15 H 4.030704 2.630478 2.493168 3.379304 4.259644 16 H 2.860669 2.516163 3.048695 2.686110 3.747004 11 12 13 14 15 11 H 0.000000 12 C 2.131264 0.000000 13 C 2.685471 1.378971 0.000000 14 H 3.065522 1.075387 2.115735 0.000000 15 H 3.747098 2.133258 1.073671 2.442668 0.000000 16 H 2.516510 2.130842 1.071251 3.065355 1.822521 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.016415 -1.211555 -0.273077 2 1 0 1.285784 -2.141198 0.191740 3 1 0 0.767986 -1.255738 -1.314373 4 6 0 1.377730 -0.011978 0.304807 5 6 0 1.036477 1.199005 -0.260260 6 1 0 1.763391 -0.020885 1.308547 7 1 0 1.315146 2.118741 0.218670 8 1 0 0.790669 1.260876 -1.300915 9 6 0 -1.037097 -1.197106 0.274680 10 1 0 -1.313558 -2.122410 -0.194585 11 1 0 -0.802801 -1.245930 1.319130 12 6 0 -1.372379 0.007612 -0.307676 13 6 0 -1.020807 1.213131 0.262132 14 1 0 -1.741096 0.004369 -1.317872 15 1 0 -1.278356 2.137011 -0.220449 16 1 0 -0.789199 1.270512 1.306471 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5682645 3.9537509 2.4534746 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1857087977 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.613038020 A.U. after 11 cycles Convg = 0.9327D-08 -V/T = 2.0015 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 -0.016194626 0.004254477 -0.001519784 2 1 0.002758531 -0.001410659 0.000282911 3 1 0.007453774 -0.000244913 0.001277422 4 6 0.021236068 -0.003441572 0.000159889 5 6 -0.016180773 0.003709503 0.001417857 6 1 -0.000365659 0.000167978 -0.000038852 7 1 0.002906436 -0.001528358 -0.000302436 8 1 0.008070759 -0.000465228 -0.001122192 9 6 0.016387859 -0.004305182 -0.001422527 10 1 -0.002934013 0.001411323 0.000262902 11 1 -0.006872118 0.000182434 0.001080284 12 6 -0.022049909 0.003478994 0.000003718 13 6 0.016154187 -0.003527213 0.001447286 14 1 0.000177362 -0.000125302 -0.000027676 15 1 -0.003202876 0.001530172 -0.000340491 16 1 -0.007345004 0.000313544 -0.001158312 ------------------------------------------------------------------- Cartesian Forces: Max 0.022049909 RMS 0.007008700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003064753 RMS 0.000831167 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02338 0.00251 0.00573 0.00713 0.00756 Eigenvalues --- 0.00793 0.00894 0.00957 0.01089 0.01198 Eigenvalues --- 0.01237 0.01245 0.01255 0.01260 0.01323 Eigenvalues --- 0.01521 0.01559 0.01895 0.01970 0.02201 Eigenvalues --- 0.03135 0.03428 0.03623 0.04528 0.05718 Eigenvalues --- 0.06278 0.06287 0.07496 0.18901 0.23710 Eigenvalues --- 0.23933 0.26706 0.26881 0.28861 0.28887 Eigenvalues --- 0.29484 0.31762 0.32123 0.32174 0.33931 Eigenvalues --- 0.39040 0.39099 Eigenvectors required to have negative eigenvalues: R21 R4 R24 R8 R5 1 -0.30326 0.30156 -0.19523 0.19312 0.19159 R22 R6 R9 R23 R26 1 -0.19125 0.13106 0.12433 -0.12358 -0.12310 RFO step: Lambda0=5.265074488D-09 Lambda=-7.90484269D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.798 Iteration 1 RMS(Cart)= 0.01081177 RMS(Int)= 0.00072905 Iteration 2 RMS(Cart)= 0.00037460 RMS(Int)= 0.00058722 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00058722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02902 0.00003 0.00000 0.00182 0.00206 2.03107 R2 2.02471 -0.00013 0.00000 0.00226 0.00281 2.02753 R3 2.60719 -0.00013 0.00000 0.00672 0.00691 2.61411 R4 4.01635 -0.00156 0.00000 -0.08625 -0.08648 3.92987 R5 4.72983 -0.00012 0.00000 -0.02591 -0.02629 4.70354 R6 4.56902 -0.00006 0.00000 -0.00963 -0.00975 4.55927 R7 5.06852 0.00044 0.00000 0.00320 0.00273 5.07125 R8 4.74090 -0.00015 0.00000 -0.02964 -0.02995 4.71095 R9 4.54590 0.00012 0.00000 -0.00018 -0.00043 4.54548 R10 5.06737 0.00218 0.00000 0.08473 0.08529 5.15266 R11 2.60634 -0.00005 0.00000 0.00725 0.00741 2.61375 R12 2.03206 0.00011 0.00000 0.00011 0.00011 2.03216 R13 5.08362 0.00030 0.00000 -0.00362 -0.00404 5.07958 R14 5.10793 0.00186 0.00000 0.06866 0.06922 5.17714 R15 5.32441 0.00243 0.00000 0.07256 0.07270 5.39710 R16 5.09024 0.00039 0.00000 -0.00256 -0.00297 5.08727 R17 5.12102 0.00204 0.00000 0.07352 0.07404 5.19506 R18 2.02910 0.00003 0.00000 0.00183 0.00210 2.03120 R19 2.02405 -0.00018 0.00000 0.00251 0.00318 2.02723 R20 5.07920 0.00043 0.00000 0.00113 0.00065 5.07985 R21 4.01117 -0.00146 0.00000 -0.08271 -0.08297 3.92820 R22 4.72049 0.00001 0.00000 -0.02003 -0.02041 4.70008 R23 4.54826 0.00021 0.00000 0.00127 0.00110 4.54936 R24 4.73515 -0.00010 0.00000 -0.02633 -0.02666 4.70849 R25 5.08332 0.00228 0.00000 0.08676 0.08735 5.17066 R26 4.52227 0.00038 0.00000 0.01174 0.01151 4.53377 R27 2.02899 0.00003 0.00000 0.00185 0.00211 2.03110 R28 2.02488 -0.00009 0.00000 0.00216 0.00263 2.02751 R29 2.60679 -0.00022 0.00000 0.00681 0.00709 2.61389 R30 2.60588 -0.00008 0.00000 0.00740 0.00760 2.61347 R31 2.03219 0.00010 0.00000 0.00008 0.00008 2.03227 R32 2.02894 0.00000 0.00000 0.00190 0.00221 2.03116 R33 2.02437 -0.00013 0.00000 0.00234 0.00286 2.02724 A1 2.02996 -0.00052 0.00000 -0.01658 -0.01860 2.01136 A2 2.10108 -0.00022 0.00000 -0.00757 -0.00914 2.09194 A3 1.47553 0.00057 0.00000 0.02223 0.02239 1.49792 A4 1.46195 0.00070 0.00000 0.02601 0.02614 1.48809 A5 2.24284 0.00056 0.00000 0.02625 0.02605 2.26889 A6 2.09862 -0.00012 0.00000 -0.01172 -0.01417 2.08445 A7 1.36906 0.00085 0.00000 0.03957 0.03984 1.40890 A8 2.05439 0.00084 0.00000 0.04306 0.04308 2.09746 A9 2.14966 0.00082 0.00000 0.03376 0.03383 2.18348 A10 0.75794 -0.00013 0.00000 -0.00005 -0.00040 0.75754 A11 0.84562 -0.00013 0.00000 0.00138 0.00109 0.84671 A12 0.85639 -0.00014 0.00000 -0.00094 -0.00138 0.85501 A13 2.12587 -0.00047 0.00000 -0.01235 -0.01407 2.11180 A14 2.06883 0.00008 0.00000 -0.00010 -0.00032 2.06851 A15 1.72705 -0.00084 0.00000 -0.02708 -0.02736 1.69969 A16 1.93573 -0.00110 0.00000 -0.03880 -0.03914 1.89660 A17 2.06968 0.00008 0.00000 -0.00027 -0.00050 2.06917 A18 1.73161 -0.00087 0.00000 -0.02805 -0.02832 1.70328 A19 1.93368 -0.00108 0.00000 -0.03802 -0.03834 1.89534 A20 1.90577 0.00012 0.00000 0.00278 0.00273 1.90850 A21 1.50601 0.00023 0.00000 0.00532 0.00547 1.51149 A22 2.15680 -0.00015 0.00000 -0.00669 -0.00685 2.14995 A23 1.91549 0.00008 0.00000 0.00075 0.00069 1.91618 A24 1.51645 0.00021 0.00000 0.00345 0.00363 1.52008 A25 0.92839 -0.00025 0.00000 -0.00011 -0.00048 0.92790 A26 1.04123 -0.00039 0.00000 -0.00756 -0.00793 1.03329 A27 0.79168 -0.00043 0.00000 -0.01248 -0.01279 0.77889 A28 1.04170 -0.00038 0.00000 -0.00735 -0.00773 1.03397 A29 0.96706 -0.00047 0.00000 -0.01372 -0.01394 0.95312 A30 0.79059 -0.00043 0.00000 -0.01266 -0.01299 0.77760 A31 2.10033 -0.00023 0.00000 -0.00795 -0.00960 2.09073 A32 2.10083 -0.00012 0.00000 -0.01229 -0.01495 2.08589 A33 2.15611 0.00078 0.00000 0.03222 0.03225 2.18836 A34 2.03023 -0.00051 0.00000 -0.01628 -0.01845 2.01178 A35 2.23972 0.00057 0.00000 0.02681 0.02663 2.26635 A36 1.48243 0.00055 0.00000 0.02143 0.02167 1.50410 A37 1.45158 0.00073 0.00000 0.02777 0.02793 1.47951 A38 1.35013 0.00097 0.00000 0.04543 0.04578 1.39591 A39 2.04504 0.00091 0.00000 0.04674 0.04678 2.09182 A40 0.84493 -0.00012 0.00000 0.00113 0.00081 0.84574 A41 0.85640 -0.00015 0.00000 -0.00133 -0.00179 0.85461 A42 0.76055 -0.00017 0.00000 -0.00139 -0.00176 0.75879 A43 0.75863 -0.00014 0.00000 -0.00042 -0.00078 0.75785 A44 0.84332 -0.00010 0.00000 0.00240 0.00214 0.84545 A45 1.47028 0.00058 0.00000 0.02396 0.02410 1.49438 A46 1.38230 0.00074 0.00000 0.03472 0.03495 1.41725 A47 2.14092 0.00091 0.00000 0.03729 0.03739 2.17831 A48 0.85603 -0.00013 0.00000 -0.00079 -0.00124 0.85479 A49 1.45403 0.00074 0.00000 0.02834 0.02854 1.48257 A50 2.06996 0.00071 0.00000 0.03722 0.03718 2.10714 A51 2.23405 0.00061 0.00000 0.02919 0.02903 2.26308 A52 2.02979 -0.00053 0.00000 -0.01629 -0.01825 2.01154 A53 2.10080 -0.00021 0.00000 -0.00774 -0.00951 2.09129 A54 2.09953 -0.00011 0.00000 -0.01179 -0.01415 2.08538 A55 0.93111 -0.00025 0.00000 -0.00119 -0.00154 0.92957 A56 1.04763 -0.00043 0.00000 -0.01008 -0.01045 1.03717 A57 1.73653 -0.00088 0.00000 -0.02988 -0.03008 1.70645 A58 1.89243 0.00017 0.00000 0.00690 0.00678 1.89921 A59 0.79435 -0.00045 0.00000 -0.01369 -0.01398 0.78037 A60 1.04732 -0.00042 0.00000 -0.00960 -0.00997 1.03735 A61 0.97526 -0.00053 0.00000 -0.01723 -0.01740 0.95786 A62 1.94282 -0.00114 0.00000 -0.04143 -0.04171 1.90110 A63 1.49030 0.00030 0.00000 0.01016 0.01031 1.50061 A64 0.79349 -0.00045 0.00000 -0.01378 -0.01411 0.77938 A65 2.13986 -0.00008 0.00000 -0.00149 -0.00166 2.13820 A66 1.73335 -0.00089 0.00000 -0.02997 -0.03020 1.70314 A67 1.90201 0.00013 0.00000 0.00509 0.00496 1.90698 A68 1.94692 -0.00118 0.00000 -0.04348 -0.04380 1.90312 A69 1.50100 0.00028 0.00000 0.00815 0.00835 1.50935 A70 2.12594 -0.00044 0.00000 -0.01236 -0.01421 2.11174 A71 2.06835 0.00006 0.00000 -0.00022 -0.00038 2.06797 A72 2.06942 0.00005 0.00000 -0.00035 -0.00051 2.06891 A73 0.84269 -0.00010 0.00000 0.00203 0.00175 0.84444 A74 0.85713 -0.00015 0.00000 -0.00171 -0.00221 0.85492 A75 2.22949 0.00066 0.00000 0.03076 0.03062 2.26011 A76 0.76090 -0.00018 0.00000 -0.00146 -0.00185 0.75905 A77 2.14893 0.00083 0.00000 0.03456 0.03463 2.18356 A78 1.47549 0.00060 0.00000 0.02437 0.02460 1.50009 A79 1.36535 0.00087 0.00000 0.03986 0.04012 1.40547 A80 1.44127 0.00080 0.00000 0.03161 0.03186 1.47313 A81 2.06237 0.00078 0.00000 0.04039 0.04032 2.10270 A82 2.10061 -0.00022 0.00000 -0.00828 -0.01013 2.09047 A83 2.09992 -0.00015 0.00000 -0.01184 -0.01429 2.08563 A84 2.03080 -0.00050 0.00000 -0.01632 -0.01846 2.01233 D1 -3.13085 0.00013 0.00000 0.00595 0.00576 -3.12509 D2 -0.19942 -0.00160 0.00000 -0.06424 -0.06401 -0.26343 D3 -2.26523 -0.00114 0.00000 -0.04609 -0.04582 -2.31104 D4 -1.91225 -0.00123 0.00000 -0.04500 -0.04495 -1.95720 D5 0.36903 0.00300 0.00000 0.12510 0.12430 0.49333 D6 -2.98272 0.00127 0.00000 0.05491 0.05453 -2.92819 D7 1.23466 0.00173 0.00000 0.07307 0.07272 1.30738 D8 1.58764 0.00164 0.00000 0.07415 0.07358 1.66122 D9 -1.30588 0.00139 0.00000 0.05752 0.05724 -1.24864 D10 1.62555 -0.00034 0.00000 -0.01266 -0.01253 1.61302 D11 -0.44026 0.00012 0.00000 0.00549 0.00567 -0.43459 D12 -0.08728 0.00004 0.00000 0.00658 0.00653 -0.08075 D13 2.55522 0.00028 0.00000 0.00603 0.00607 2.56129 D14 3.01624 0.00027 0.00000 0.00710 0.00691 3.02315 D15 2.13290 0.00060 0.00000 0.02034 0.02043 2.15333 D16 -1.97687 0.00028 0.00000 0.00741 0.00730 -1.96957 D17 3.07583 0.00005 0.00000 0.00317 0.00338 3.07922 D18 -2.74633 0.00003 0.00000 0.00424 0.00423 -2.74211 D19 2.65352 0.00037 0.00000 0.01748 0.01775 2.67126 D20 -1.45626 0.00004 0.00000 0.00455 0.00462 -1.45164 D21 2.04714 0.00009 0.00000 0.00342 0.00377 2.05091 D22 2.50816 0.00008 0.00000 0.00449 0.00461 2.51277 D23 1.62482 0.00041 0.00000 0.01774 0.01813 1.64295 D24 -2.48495 0.00009 0.00000 0.00480 0.00500 -2.47995 D25 2.03635 0.00026 0.00000 0.00898 0.00876 2.04512 D26 3.12284 -0.00012 0.00000 -0.00473 -0.00457 3.11827 D27 -0.37133 -0.00306 0.00000 -0.12803 -0.12717 -0.49850 D28 1.28359 -0.00133 0.00000 -0.05420 -0.05384 1.22975 D29 0.19150 0.00161 0.00000 0.06546 0.06520 0.25671 D30 2.98052 -0.00133 0.00000 -0.05783 -0.05740 2.92312 D31 -1.64775 0.00041 0.00000 0.01600 0.01594 -1.63181 D32 2.24893 0.00119 0.00000 0.04906 0.04878 2.29771 D33 -1.24524 -0.00176 0.00000 -0.07423 -0.07382 -1.31906 D34 0.40968 -0.00002 0.00000 -0.00040 -0.00049 0.40919 D35 1.89067 0.00129 0.00000 0.04912 0.04896 1.93963 D36 -1.60350 -0.00166 0.00000 -0.07418 -0.07365 -1.67714 D37 0.05142 0.00008 0.00000 -0.00035 -0.00031 0.05111 D38 2.65729 0.00032 0.00000 0.01617 0.01636 2.67366 D39 1.62632 0.00040 0.00000 0.01751 0.01786 1.64418 D40 2.13406 0.00057 0.00000 0.01920 0.01929 2.15336 D41 -1.44897 -0.00001 0.00000 0.00205 0.00209 -1.44688 D42 -2.47994 0.00008 0.00000 0.00338 0.00358 -2.47636 D43 -1.97220 0.00025 0.00000 0.00507 0.00502 -1.96718 D44 3.07592 0.00003 0.00000 0.00305 0.00322 3.07913 D45 2.04495 0.00012 0.00000 0.00438 0.00471 2.04966 D46 2.55269 0.00029 0.00000 0.00607 0.00615 2.55883 D47 -2.74596 0.00002 0.00000 0.00359 0.00360 -2.74236 D48 2.50625 0.00011 0.00000 0.00493 0.00510 2.51135 D49 3.01400 0.00028 0.00000 0.00662 0.00653 3.02053 D50 0.93135 -0.00048 0.00000 -0.02355 -0.02330 0.90805 D51 -2.42397 -0.00006 0.00000 -0.00246 -0.00232 -2.42629 D52 2.42547 0.00004 0.00000 0.00231 0.00215 2.42763 D53 -3.12824 -0.00003 0.00000 -0.00252 -0.00253 -3.13077 D54 -1.72372 -0.00005 0.00000 -0.00052 -0.00024 -1.72397 D55 3.12571 0.00005 0.00000 0.00425 0.00423 3.12995 D56 -2.42800 -0.00002 0.00000 -0.00058 -0.00045 -2.42845 D57 3.13444 -0.00001 0.00000 0.00058 0.00059 3.13503 D58 1.70069 0.00009 0.00000 0.00535 0.00506 1.70575 D59 2.43017 0.00002 0.00000 0.00053 0.00038 2.43054 D60 -2.66352 -0.00030 0.00000 -0.01569 -0.01582 -2.67934 D61 -1.62959 -0.00043 0.00000 -0.01785 -0.01815 -1.64773 D62 -2.11111 -0.00060 0.00000 -0.02230 -0.02232 -2.13343 D63 1.44191 0.00003 0.00000 -0.00111 -0.00115 1.44076 D64 2.47584 -0.00009 0.00000 -0.00327 -0.00347 2.47237 D65 1.99432 -0.00026 0.00000 -0.00772 -0.00765 1.98667 D66 -3.10209 0.00008 0.00000 0.00188 0.00173 -3.10036 D67 -2.06815 -0.00005 0.00000 -0.00028 -0.00060 -2.06875 D68 -2.54968 -0.00022 0.00000 -0.00473 -0.00477 -2.55445 D69 2.71889 0.00006 0.00000 0.00112 0.00112 2.72001 D70 -2.53036 -0.00006 0.00000 -0.00104 -0.00121 -2.53157 D71 -3.01188 -0.00023 0.00000 -0.00549 -0.00538 -3.01727 D72 -2.55063 -0.00023 0.00000 -0.00546 -0.00549 -2.55612 D73 -3.01332 -0.00023 0.00000 -0.00624 -0.00607 -3.01939 D74 -2.10824 -0.00064 0.00000 -0.02434 -0.02436 -2.13261 D75 2.00026 -0.00029 0.00000 -0.01039 -0.01028 1.98998 D76 -3.10166 0.00006 0.00000 0.00161 0.00142 -3.10024 D77 2.71883 0.00006 0.00000 0.00083 0.00085 2.71968 D78 -2.65927 -0.00035 0.00000 -0.01726 -0.01744 -2.67672 D79 1.44923 0.00000 0.00000 -0.00331 -0.00336 1.44587 D80 -2.06892 -0.00004 0.00000 -0.00021 -0.00055 -2.06947 D81 -2.53161 -0.00005 0.00000 -0.00099 -0.00113 -2.53274 D82 -1.62653 -0.00045 0.00000 -0.01909 -0.01942 -1.64595 D83 2.48197 -0.00011 0.00000 -0.00514 -0.00534 2.47663 D84 2.01827 0.00028 0.00000 0.01078 0.01066 2.02893 D85 0.95573 -0.00060 0.00000 -0.03030 -0.02994 0.92579 D86 -0.44518 0.00014 0.00000 0.00646 0.00669 -0.43849 D87 -0.09211 0.00005 0.00000 0.00780 0.00776 -0.08436 D88 -1.31950 0.00147 0.00000 0.06175 0.06148 -1.25802 D89 1.60821 -0.00029 0.00000 -0.00833 -0.00817 1.60005 D90 -2.25577 -0.00120 0.00000 -0.04945 -0.04915 -2.30491 D91 -1.90270 -0.00129 0.00000 -0.04811 -0.04808 -1.95078 D92 -3.13009 0.00013 0.00000 0.00584 0.00564 -3.12444 D93 -0.20238 -0.00163 0.00000 -0.06424 -0.06400 -0.26638 D94 1.24266 0.00167 0.00000 0.07003 0.06971 1.31237 D95 1.59573 0.00158 0.00000 0.07137 0.07078 1.66651 D96 0.36834 0.00300 0.00000 0.12532 0.12450 0.49284 D97 -2.98713 0.00124 0.00000 0.05524 0.05485 -2.93228 D98 0.41488 -0.00006 0.00000 -0.00162 -0.00178 0.41310 D99 2.23883 0.00125 0.00000 0.05295 0.05262 2.29145 D100 -1.25545 -0.00168 0.00000 -0.06997 -0.06962 -1.32507 D101 0.05580 0.00004 0.00000 -0.00138 -0.00139 0.05441 D102 1.87975 0.00136 0.00000 0.05320 0.05301 1.93276 D103 -1.61454 -0.00158 0.00000 -0.06973 -0.06922 -1.68376 D104 1.29815 -0.00144 0.00000 -0.05922 -0.05888 1.23927 D105 3.12210 -0.00012 0.00000 -0.00464 -0.00448 3.11763 D106 -0.37219 -0.00306 0.00000 -0.12757 -0.12671 -0.49890 D107 -1.62944 0.00032 0.00000 0.01088 0.01079 -1.61865 D108 0.19452 0.00164 0.00000 0.06546 0.06519 0.25971 D109 2.98342 -0.00130 0.00000 -0.05746 -0.05705 2.92637 Item Value Threshold Converged? Maximum Force 0.003065 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.059267 0.001800 NO RMS Displacement 0.010930 0.001200 NO Predicted change in Energy=-4.838291D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817390 -2.525055 1.205137 2 1 0 1.017761 -2.016611 2.130625 3 1 0 0.839011 -3.596468 1.257709 4 6 0 1.088036 -1.897953 0.002188 5 6 0 0.821340 -2.522727 -1.202636 6 1 0 1.259607 -0.836354 0.003815 7 1 0 1.019268 -2.009086 -2.125856 8 1 0 0.847470 -3.593649 -1.259753 9 6 0 -1.259672 -2.422526 1.201532 10 1 0 -1.458375 -2.927400 2.129349 11 1 0 -1.289931 -1.351043 1.247868 12 6 0 -1.521021 -3.059718 0.001970 13 6 0 -1.255746 -2.440566 -1.205898 14 1 0 -1.680130 -4.123283 0.010147 15 1 0 -1.445783 -2.962278 -2.126217 16 1 0 -1.291249 -1.370298 -1.269885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074798 0.000000 3 H 1.072920 1.813803 0.000000 4 C 1.383326 2.132900 2.126805 0.000000 5 C 2.407778 3.377183 2.684499 1.383138 0.000000 6 H 2.119066 2.444344 3.060618 1.075375 2.119305 7 H 3.376758 4.256488 3.741763 2.132053 1.074866 8 H 2.686723 3.743089 2.517479 2.127382 1.072762 9 C 2.079595 2.492927 2.405362 2.687999 3.181302 10 H 2.489007 2.638330 2.546642 3.474015 4.057460 11 H 2.412661 2.558844 3.094257 2.739627 3.440244 12 C 2.683588 3.473422 2.726671 2.856025 2.688139 13 C 3.180900 4.059675 3.434163 2.692065 2.078714 14 H 3.196865 4.026551 2.860073 3.551746 3.207799 15 H 4.051054 5.008397 4.132002 3.476080 2.487178 16 H 3.450444 4.160856 3.985295 2.749107 2.407416 6 7 8 9 10 6 H 0.000000 7 H 2.443063 0.000000 8 H 3.060904 1.813970 0.000000 9 C 3.208930 4.054135 3.445215 0.000000 10 H 4.034574 5.008870 4.152929 1.074813 0.000000 11 H 2.883178 4.140946 3.985715 1.072911 1.813914 12 C 3.560230 3.476282 2.736197 1.383209 2.132410 13 C 3.219301 2.491624 2.399170 2.407501 3.376675 14 H 4.409761 4.039689 2.877833 2.118669 2.443426 15 H 4.046692 2.642925 2.531481 3.376372 4.255728 16 H 2.900737 2.545432 3.085046 2.686277 3.742631 11 12 13 14 15 11 H 0.000000 12 C 2.127260 0.000000 13 C 2.684994 1.382991 0.000000 14 H 3.060968 1.075432 2.119057 0.000000 15 H 3.742302 2.131745 1.074842 2.442725 0.000000 16 H 2.517827 2.127099 1.072767 3.060823 1.814273 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.002068 -1.204624 0.266977 2 1 0 -1.303853 -2.131924 -0.184942 3 1 0 -0.798789 -1.253326 1.319337 4 6 0 -1.398858 -0.003924 -0.293800 5 6 0 -1.008045 1.203126 0.256987 6 1 0 -1.788952 -0.009369 -1.295912 7 1 0 -1.309778 2.124502 -0.207084 8 1 0 -0.809351 1.264111 1.309422 9 6 0 1.007458 -1.201560 -0.268291 10 1 0 1.308115 -2.127564 0.187061 11 1 0 0.812676 -1.251766 -1.322178 12 6 0 1.395647 0.000274 0.295777 13 6 0 1.005771 1.205920 -0.258368 14 1 0 1.773975 -0.004077 1.302456 15 1 0 1.300233 2.128101 0.208707 16 1 0 0.816298 1.266040 -1.312557 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5893006 3.9711234 2.4586727 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3461292178 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.617769118 A.U. after 13 cycles Convg = 0.5421D-08 -V/T = 2.0016 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 -0.008319656 0.001768320 -0.000299692 2 1 0.001018702 -0.000741245 0.000104561 3 1 0.003577796 0.000202643 0.001034919 4 6 0.009831807 -0.001778880 0.000036918 5 6 -0.008248621 0.001486540 0.000232695 6 1 -0.000225445 0.000151218 -0.000027396 7 1 0.001110752 -0.000893181 -0.000120303 8 1 0.003830708 0.000125580 -0.000924582 9 6 0.008395287 -0.002027446 -0.000176502 10 1 -0.001126153 0.000807071 0.000109649 11 1 -0.003250426 -0.000173089 0.000909936 12 6 -0.010200447 0.001968645 -0.000000781 13 6 0.008230351 -0.001630557 0.000231804 14 1 0.000040311 -0.000103497 -0.000030588 15 1 -0.001260057 0.000949838 -0.000150484 16 1 -0.003404910 -0.000111960 -0.000930155 ------------------------------------------------------------------- Cartesian Forces: Max 0.010200447 RMS 0.003406776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001471684 RMS 0.000410855 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02325 0.00250 0.00573 0.00731 0.00754 Eigenvalues --- 0.00791 0.00880 0.00955 0.01085 0.01194 Eigenvalues --- 0.01231 0.01238 0.01248 0.01257 0.01412 Eigenvalues --- 0.01508 0.01550 0.01881 0.01960 0.02184 Eigenvalues --- 0.03113 0.03408 0.03599 0.04518 0.05630 Eigenvalues --- 0.06166 0.06178 0.07322 0.18763 0.23624 Eigenvalues --- 0.23830 0.26659 0.26778 0.28627 0.28786 Eigenvalues --- 0.29321 0.31665 0.32002 0.32070 0.33883 Eigenvalues --- 0.39040 0.39093 Eigenvectors required to have negative eigenvalues: R21 R4 R24 R8 R5 1 -0.30570 0.30433 -0.19591 0.19390 0.19243 R22 R6 R9 R23 R26 1 -0.19200 0.13178 0.12519 -0.12417 -0.12402 RFO step: Lambda0=2.191995752D-08 Lambda=-2.61644218D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00913500 RMS(Int)= 0.00050046 Iteration 2 RMS(Cart)= 0.00025092 RMS(Int)= 0.00039774 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00039774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03107 0.00008 0.00000 0.00151 0.00161 2.03268 R2 2.02753 -0.00013 0.00000 0.00248 0.00296 2.03049 R3 2.61411 0.00041 0.00000 0.00853 0.00874 2.62285 R4 3.92987 -0.00098 0.00000 -0.08975 -0.08991 3.83995 R5 4.70354 -0.00032 0.00000 -0.04299 -0.04315 4.66039 R6 4.55927 -0.00015 0.00000 -0.02507 -0.02515 4.53411 R7 5.07125 0.00022 0.00000 -0.00901 -0.00941 5.06183 R8 4.71095 -0.00034 0.00000 -0.04847 -0.04855 4.66240 R9 4.54548 -0.00006 0.00000 -0.01443 -0.01463 4.53084 R10 5.15266 0.00119 0.00000 0.07247 0.07272 5.22538 R11 2.61375 0.00044 0.00000 0.00906 0.00923 2.62298 R12 2.03216 0.00011 0.00000 0.00046 0.00046 2.03262 R13 5.07958 0.00016 0.00000 -0.01598 -0.01634 5.06325 R14 5.17714 0.00101 0.00000 0.05386 0.05414 5.23128 R15 5.39710 0.00103 0.00000 0.04429 0.04441 5.44152 R16 5.08727 0.00020 0.00000 -0.01759 -0.01786 5.06941 R17 5.19506 0.00107 0.00000 0.05170 0.05197 5.24703 R18 2.03120 0.00005 0.00000 0.00156 0.00169 2.03290 R19 2.02723 -0.00017 0.00000 0.00279 0.00336 2.03059 R20 5.07985 0.00023 0.00000 -0.01209 -0.01244 5.06741 R21 3.92820 -0.00093 0.00000 -0.08687 -0.08703 3.84117 R22 4.70008 -0.00026 0.00000 -0.03838 -0.03853 4.66156 R23 4.54936 -0.00002 0.00000 -0.01609 -0.01622 4.53313 R24 4.70849 -0.00031 0.00000 -0.04512 -0.04521 4.66327 R25 5.17066 0.00123 0.00000 0.06966 0.06995 5.24061 R26 4.53377 0.00006 0.00000 -0.00382 -0.00406 4.52972 R27 2.03110 0.00006 0.00000 0.00156 0.00171 2.03282 R28 2.02751 -0.00007 0.00000 0.00236 0.00273 2.03023 R29 2.61389 0.00034 0.00000 0.00873 0.00899 2.62288 R30 2.61347 0.00042 0.00000 0.00934 0.00955 2.62302 R31 2.03227 0.00010 0.00000 0.00042 0.00042 2.03269 R32 2.03116 0.00003 0.00000 0.00166 0.00183 2.03299 R33 2.02724 -0.00009 0.00000 0.00260 0.00300 2.03024 A1 2.01136 -0.00032 0.00000 -0.02004 -0.02144 1.98991 A2 2.09194 -0.00007 0.00000 -0.00930 -0.01013 2.08181 A3 1.49792 0.00021 0.00000 0.01665 0.01668 1.51461 A4 1.48809 0.00029 0.00000 0.01235 0.01245 1.50055 A5 2.26889 0.00031 0.00000 0.01889 0.01876 2.28765 A6 2.08445 -0.00016 0.00000 -0.00941 -0.01109 2.07335 A7 1.40890 0.00047 0.00000 0.02898 0.02913 1.43803 A8 2.09746 0.00048 0.00000 0.03807 0.03795 2.13542 A9 2.18348 0.00040 0.00000 0.03095 0.03096 2.21444 A10 0.75754 -0.00004 0.00000 0.00174 0.00147 0.75901 A11 0.84671 0.00007 0.00000 0.00387 0.00371 0.85042 A12 0.85501 0.00000 0.00000 0.00251 0.00226 0.85727 A13 2.11180 -0.00016 0.00000 -0.00934 -0.01066 2.10115 A14 2.06851 -0.00003 0.00000 -0.00274 -0.00291 2.06560 A15 1.69969 -0.00028 0.00000 -0.01970 -0.01992 1.67977 A16 1.89660 -0.00042 0.00000 -0.02806 -0.02830 1.86830 A17 2.06917 -0.00002 0.00000 -0.00309 -0.00331 2.06587 A18 1.70328 -0.00029 0.00000 -0.02111 -0.02128 1.68201 A19 1.89534 -0.00041 0.00000 -0.02723 -0.02745 1.86790 A20 1.90850 0.00001 0.00000 0.00025 0.00015 1.90866 A21 1.51149 0.00009 0.00000 0.00201 0.00207 1.51356 A22 2.14995 -0.00009 0.00000 -0.00890 -0.00908 2.14087 A23 1.91618 -0.00001 0.00000 -0.00309 -0.00318 1.91300 A24 1.52008 0.00007 0.00000 -0.00141 -0.00134 1.51874 A25 0.92790 0.00008 0.00000 0.00409 0.00381 0.93172 A26 1.03329 -0.00001 0.00000 0.00029 -0.00001 1.03328 A27 0.77889 -0.00015 0.00000 -0.00783 -0.00805 0.77084 A28 1.03397 -0.00001 0.00000 0.00004 -0.00024 1.03373 A29 0.95312 -0.00003 0.00000 -0.00232 -0.00250 0.95061 A30 0.77760 -0.00014 0.00000 -0.00745 -0.00769 0.76991 A31 2.09073 -0.00007 0.00000 -0.00940 -0.01032 2.08041 A32 2.08589 -0.00016 0.00000 -0.01007 -0.01184 2.07405 A33 2.18836 0.00037 0.00000 0.02837 0.02839 2.21675 A34 2.01178 -0.00033 0.00000 -0.02031 -0.02178 1.99000 A35 2.26635 0.00033 0.00000 0.02005 0.01996 2.28632 A36 1.50410 0.00019 0.00000 0.01499 0.01509 1.51919 A37 1.47951 0.00031 0.00000 0.01574 0.01585 1.49536 A38 1.39591 0.00053 0.00000 0.03589 0.03606 1.43197 A39 2.09182 0.00051 0.00000 0.04165 0.04160 2.13341 A40 0.84574 0.00007 0.00000 0.00388 0.00370 0.84944 A41 0.85461 -0.00001 0.00000 0.00247 0.00221 0.85682 A42 0.75879 -0.00007 0.00000 0.00055 0.00027 0.75906 A43 0.75785 -0.00005 0.00000 0.00145 0.00116 0.75901 A44 0.84545 0.00009 0.00000 0.00499 0.00488 0.85033 A45 1.49438 0.00022 0.00000 0.01924 0.01924 1.51362 A46 1.41725 0.00040 0.00000 0.02294 0.02304 1.44029 A47 2.17831 0.00045 0.00000 0.03501 0.03507 2.21338 A48 0.85479 0.00000 0.00000 0.00267 0.00241 0.85719 A49 1.48257 0.00032 0.00000 0.01612 0.01629 1.49886 A50 2.10714 0.00039 0.00000 0.03097 0.03078 2.13793 A51 2.26308 0.00035 0.00000 0.02310 0.02302 2.28610 A52 2.01154 -0.00033 0.00000 -0.01991 -0.02129 1.99025 A53 2.09129 -0.00006 0.00000 -0.00935 -0.01042 2.08087 A54 2.08538 -0.00016 0.00000 -0.00979 -0.01135 2.07403 A55 0.92957 0.00007 0.00000 0.00281 0.00257 0.93214 A56 1.03717 -0.00004 0.00000 -0.00271 -0.00300 1.03418 A57 1.70645 -0.00029 0.00000 -0.02355 -0.02365 1.68280 A58 1.89921 0.00005 0.00000 0.00665 0.00648 1.90570 A59 0.78037 -0.00016 0.00000 -0.00903 -0.00926 0.77111 A60 1.03735 -0.00004 0.00000 -0.00255 -0.00284 1.03452 A61 0.95786 -0.00007 0.00000 -0.00614 -0.00629 0.95157 A62 1.90110 -0.00045 0.00000 -0.03158 -0.03177 1.86933 A63 1.50061 0.00014 0.00000 0.00948 0.00953 1.51014 A64 0.77938 -0.00016 0.00000 -0.00884 -0.00908 0.77030 A65 2.13820 -0.00003 0.00000 -0.00089 -0.00108 2.13712 A66 1.70314 -0.00030 0.00000 -0.02263 -0.02280 1.68034 A67 1.90698 0.00003 0.00000 0.00331 0.00314 1.91012 A68 1.90312 -0.00047 0.00000 -0.03326 -0.03349 1.86963 A69 1.50935 0.00013 0.00000 0.00591 0.00600 1.51535 A70 2.11174 -0.00012 0.00000 -0.00944 -0.01091 2.10082 A71 2.06797 -0.00004 0.00000 -0.00246 -0.00251 2.06545 A72 2.06891 -0.00005 0.00000 -0.00301 -0.00311 2.06580 A73 0.84444 0.00008 0.00000 0.00498 0.00484 0.84928 A74 0.85492 -0.00001 0.00000 0.00214 0.00184 0.85676 A75 2.26011 0.00038 0.00000 0.02477 0.02473 2.28484 A76 0.75905 -0.00008 0.00000 0.00036 0.00005 0.75910 A77 2.18356 0.00040 0.00000 0.03184 0.03189 2.21545 A78 1.50009 0.00023 0.00000 0.01817 0.01826 1.51835 A79 1.40547 0.00046 0.00000 0.02882 0.02891 1.43438 A80 1.47313 0.00036 0.00000 0.02042 0.02062 1.49375 A81 2.10270 0.00042 0.00000 0.03355 0.03338 2.13608 A82 2.09047 -0.00005 0.00000 -0.00972 -0.01086 2.07961 A83 2.08563 -0.00018 0.00000 -0.00956 -0.01116 2.07447 A84 2.01233 -0.00032 0.00000 -0.02047 -0.02187 1.99047 D1 -3.12509 0.00008 0.00000 0.01171 0.01162 -3.11347 D2 -0.26343 -0.00076 0.00000 -0.05033 -0.05009 -0.31352 D3 -2.31104 -0.00055 0.00000 -0.03204 -0.03177 -2.34282 D4 -1.95720 -0.00058 0.00000 -0.03097 -0.03090 -1.98809 D5 0.49333 0.00145 0.00000 0.10780 0.10728 0.60061 D6 -2.92819 0.00061 0.00000 0.04577 0.04557 -2.88262 D7 1.30738 0.00082 0.00000 0.06406 0.06389 1.37127 D8 1.66122 0.00079 0.00000 0.06513 0.06477 1.72599 D9 -1.24864 0.00065 0.00000 0.05321 0.05305 -1.19560 D10 1.61302 -0.00019 0.00000 -0.00882 -0.00867 1.60435 D11 -0.43459 0.00003 0.00000 0.00947 0.00965 -0.42494 D12 -0.08075 -0.00001 0.00000 0.01054 0.01053 -0.07022 D13 2.56129 0.00011 0.00000 -0.00099 -0.00099 2.56030 D14 3.02315 0.00001 0.00000 -0.00222 -0.00240 3.02075 D15 2.15333 0.00030 0.00000 0.01173 0.01178 2.16512 D16 -1.96957 0.00012 0.00000 -0.00085 -0.00096 -1.97053 D17 3.07922 0.00002 0.00000 0.00848 0.00858 3.08780 D18 -2.74211 -0.00007 0.00000 0.00726 0.00717 -2.73494 D19 2.67126 0.00022 0.00000 0.02121 0.02135 2.69261 D20 -1.45164 0.00004 0.00000 0.00862 0.00860 -1.44303 D21 2.05091 0.00012 0.00000 0.00915 0.00943 2.06034 D22 2.51277 0.00002 0.00000 0.00793 0.00802 2.52079 D23 1.64295 0.00031 0.00000 0.02188 0.02220 1.66515 D24 -2.47995 0.00013 0.00000 0.00930 0.00946 -2.47049 D25 2.04512 0.00004 0.00000 -0.00281 -0.00296 2.04216 D26 3.11827 -0.00007 0.00000 -0.00925 -0.00917 3.10909 D27 -0.49850 -0.00147 0.00000 -0.10818 -0.10761 -0.60611 D28 1.22975 -0.00060 0.00000 -0.04643 -0.04613 1.18362 D29 0.25671 0.00077 0.00000 0.05275 0.05249 0.30920 D30 2.92312 -0.00063 0.00000 -0.04618 -0.04595 2.87717 D31 -1.63181 0.00023 0.00000 0.01557 0.01553 -1.61627 D32 2.29771 0.00058 0.00000 0.03742 0.03714 2.33485 D33 -1.31906 -0.00082 0.00000 -0.06151 -0.06130 -1.38036 D34 0.40919 0.00004 0.00000 0.00024 0.00019 0.40938 D35 1.93963 0.00062 0.00000 0.03799 0.03782 1.97745 D36 -1.67714 -0.00078 0.00000 -0.06094 -0.06061 -1.73775 D37 0.05111 0.00009 0.00000 0.00081 0.00087 0.05198 D38 2.67366 0.00017 0.00000 0.01944 0.01951 2.69317 D39 1.64418 0.00029 0.00000 0.02115 0.02144 1.66562 D40 2.15336 0.00028 0.00000 0.01101 0.01106 2.16442 D41 -1.44688 0.00000 0.00000 0.00522 0.00516 -1.44172 D42 -2.47636 0.00012 0.00000 0.00693 0.00708 -2.46928 D43 -1.96718 0.00011 0.00000 -0.00321 -0.00329 -1.97048 D44 3.07913 0.00001 0.00000 0.00843 0.00847 3.08760 D45 2.04966 0.00013 0.00000 0.01013 0.01039 2.06005 D46 2.55883 0.00012 0.00000 0.00000 0.00002 2.55885 D47 -2.74236 -0.00007 0.00000 0.00706 0.00699 -2.73537 D48 2.51135 0.00005 0.00000 0.00876 0.00891 2.52027 D49 3.02053 0.00004 0.00000 -0.00137 -0.00146 3.01907 D50 0.90805 -0.00022 0.00000 -0.01253 -0.01246 0.89558 D51 -2.42629 0.00008 0.00000 0.00236 0.00251 -2.42378 D52 2.42763 -0.00009 0.00000 -0.00306 -0.00320 2.42443 D53 -3.13077 -0.00002 0.00000 -0.00466 -0.00465 -3.13542 D54 -1.72397 0.00019 0.00000 0.01117 0.01144 -1.71253 D55 3.12995 0.00003 0.00000 0.00576 0.00574 3.13568 D56 -2.42845 0.00009 0.00000 0.00416 0.00428 -2.42417 D57 3.13503 0.00000 0.00000 0.00168 0.00169 3.13672 D58 1.70575 -0.00017 0.00000 -0.00374 -0.00401 1.70174 D59 2.43054 -0.00010 0.00000 -0.00534 -0.00547 2.42507 D60 -2.67934 -0.00016 0.00000 -0.01770 -0.01768 -2.69702 D61 -1.64773 -0.00031 0.00000 -0.02070 -0.02088 -1.66861 D62 -2.13343 -0.00031 0.00000 -0.01797 -0.01791 -2.15134 D63 1.44076 0.00002 0.00000 -0.00310 -0.00305 1.43771 D64 2.47237 -0.00013 0.00000 -0.00610 -0.00625 2.46612 D65 1.98667 -0.00013 0.00000 -0.00337 -0.00328 1.98339 D66 -3.10036 0.00006 0.00000 0.00033 0.00025 -3.10011 D67 -2.06875 -0.00009 0.00000 -0.00266 -0.00295 -2.07170 D68 -2.55445 -0.00009 0.00000 0.00006 0.00001 -2.55443 D69 2.72001 0.00013 0.00000 0.00176 0.00180 2.72180 D70 -2.53157 -0.00002 0.00000 -0.00124 -0.00140 -2.53298 D71 -3.01727 -0.00002 0.00000 0.00149 0.00156 -3.01571 D72 -2.55612 -0.00009 0.00000 0.00033 0.00029 -2.55584 D73 -3.01939 -0.00001 0.00000 0.00192 0.00208 -3.01731 D74 -2.13261 -0.00034 0.00000 -0.01946 -0.01939 -2.15200 D75 1.98998 -0.00015 0.00000 -0.00645 -0.00633 1.98365 D76 -3.10024 0.00005 0.00000 0.00009 -0.00004 -3.10028 D77 2.71968 0.00013 0.00000 0.00169 0.00175 2.72143 D78 -2.67672 -0.00020 0.00000 -0.01969 -0.01972 -2.69644 D79 1.44587 -0.00001 0.00000 -0.00668 -0.00666 1.43921 D80 -2.06947 -0.00008 0.00000 -0.00226 -0.00256 -2.07203 D81 -2.53274 0.00000 0.00000 -0.00067 -0.00077 -2.53351 D82 -1.64595 -0.00033 0.00000 -0.02205 -0.02224 -1.66819 D83 2.47663 -0.00014 0.00000 -0.00904 -0.00918 2.46745 D84 2.02893 0.00007 0.00000 0.00240 0.00230 2.03123 D85 0.92579 -0.00026 0.00000 -0.02125 -0.02106 0.90473 D86 -0.43849 0.00005 0.00000 0.01157 0.01184 -0.42665 D87 -0.08436 0.00001 0.00000 0.01261 0.01263 -0.07173 D88 -1.25802 0.00071 0.00000 0.05943 0.05932 -1.19870 D89 1.60005 -0.00013 0.00000 -0.00074 -0.00054 1.59951 D90 -2.30491 -0.00058 0.00000 -0.03656 -0.03625 -2.34117 D91 -1.95078 -0.00063 0.00000 -0.03552 -0.03547 -1.98625 D92 -3.12444 0.00008 0.00000 0.01131 0.01122 -3.11322 D93 -0.26638 -0.00077 0.00000 -0.04886 -0.04863 -0.31501 D94 1.31237 0.00080 0.00000 0.06044 0.06029 1.37266 D95 1.66651 0.00075 0.00000 0.06148 0.06107 1.72758 D96 0.49284 0.00145 0.00000 0.10830 0.10776 0.60060 D97 -2.93228 0.00061 0.00000 0.04813 0.04791 -2.88437 D98 0.41310 0.00000 0.00000 -0.00198 -0.00212 0.41097 D99 2.29145 0.00061 0.00000 0.04209 0.04176 2.33321 D100 -1.32507 -0.00078 0.00000 -0.05678 -0.05661 -1.38169 D101 0.05441 0.00005 0.00000 -0.00103 -0.00104 0.05337 D102 1.93276 0.00066 0.00000 0.04304 0.04284 1.97561 D103 -1.68376 -0.00073 0.00000 -0.05584 -0.05553 -1.73929 D104 1.23927 -0.00069 0.00000 -0.05300 -0.05275 1.18652 D105 3.11763 -0.00007 0.00000 -0.00893 -0.00886 3.10876 D106 -0.49890 -0.00147 0.00000 -0.10781 -0.10723 -0.60613 D107 -1.61865 0.00016 0.00000 0.00711 0.00703 -1.61162 D108 0.25971 0.00077 0.00000 0.05118 0.05091 0.31062 D109 2.92637 -0.00062 0.00000 -0.04769 -0.04746 2.87891 Item Value Threshold Converged? Maximum Force 0.001472 0.000450 NO RMS Force 0.000411 0.000300 NO Maximum Displacement 0.046064 0.001800 NO RMS Displacement 0.009187 0.001200 NO Predicted change in Energy=-1.564097D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794607 -2.520500 1.205874 2 1 0 1.013441 -2.012687 2.128513 3 1 0 0.860199 -3.591079 1.269768 4 6 0 1.101669 -1.902588 0.001586 5 6 0 0.798825 -2.522434 -1.202858 6 1 0 1.271476 -0.840458 0.001192 7 1 0 1.017743 -2.013140 -2.124791 8 1 0 0.869385 -3.592734 -1.267003 9 6 0 -1.235297 -2.427930 1.202230 10 1 0 -1.455907 -2.931053 2.127094 11 1 0 -1.303217 -1.357259 1.259553 12 6 0 -1.537436 -3.054454 0.001132 13 6 0 -1.232222 -2.441529 -1.206274 14 1 0 -1.703274 -4.117228 0.007127 15 1 0 -1.447198 -2.957925 -2.125235 16 1 0 -1.304819 -1.372018 -1.277813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075651 0.000000 3 H 1.074488 1.803398 0.000000 4 C 1.387952 2.131601 2.125464 0.000000 5 C 2.408737 3.376971 2.694374 1.388024 0.000000 6 H 2.121604 2.442580 3.056853 1.075618 2.121833 7 H 3.376467 4.253306 3.746698 2.130902 1.075762 8 H 2.696367 3.747909 2.536788 2.125997 1.074539 9 C 2.032016 2.467235 2.397619 2.679354 3.151354 10 H 2.466174 2.634593 2.556363 3.480908 4.042198 11 H 2.399349 2.559606 3.109731 2.768275 3.440884 12 C 2.678607 3.481091 2.765151 2.879526 2.681558 13 C 3.151624 4.043230 3.439546 2.682617 2.032661 14 H 3.197803 4.038553 2.905596 3.573845 3.204361 15 H 4.038975 5.004257 4.153434 3.483365 2.466789 16 H 3.448957 4.169873 4.012693 2.776608 2.398831 6 7 8 9 10 6 H 0.000000 7 H 2.441181 0.000000 8 H 3.056961 1.803587 0.000000 9 C 3.201010 4.039469 3.447255 0.000000 10 H 4.040874 5.004002 4.167097 1.075720 0.000000 11 H 2.911976 4.155818 4.012609 1.074353 1.803543 12 C 3.576557 3.483221 2.773211 1.387968 2.131100 13 C 3.207788 2.467699 2.397022 2.408544 3.376538 14 H 4.425651 4.046751 2.918403 2.121556 2.441815 15 H 4.049265 2.639802 2.550706 3.376066 4.252423 16 H 2.925014 2.553959 3.107870 2.696368 3.747907 11 12 13 14 15 11 H 0.000000 12 C 2.125782 0.000000 13 C 2.694621 1.388043 0.000000 14 H 3.057130 1.075652 2.121839 0.000000 15 H 3.746953 2.130470 1.075811 2.440600 0.000000 16 H 2.537410 2.126124 1.074356 3.057126 1.803746 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.983148 -1.202912 0.260472 2 1 0 -1.306584 -2.126486 -0.186096 3 1 0 -0.820047 -1.263444 1.320783 4 6 0 -1.412105 0.000325 -0.282323 5 6 0 -0.982246 1.205818 0.254908 6 1 0 -1.803563 -0.002003 -1.284176 7 1 0 -1.302546 2.126796 -0.199483 8 1 0 -0.823814 1.273336 1.315557 9 6 0 0.980816 -1.204837 -0.261000 10 1 0 1.301454 -2.128769 0.187013 11 1 0 0.819739 -1.265528 -1.321474 12 6 0 1.411397 -0.002669 0.282919 13 6 0 0.985312 1.203697 -0.255407 14 1 0 1.799104 -0.005928 1.286264 15 1 0 1.306793 2.123630 0.200382 16 1 0 0.829297 1.271859 -1.316187 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5978768 4.0130403 2.4690469 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6559658737 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619270837 A.U. after 11 cycles Convg = 0.5041D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001275289 -0.000268062 0.000300749 2 1 -0.000076650 0.000116998 0.000045864 3 1 0.000390743 0.000369001 0.000330868 4 6 0.001130791 -0.000386474 -0.000088863 5 6 -0.001141380 -0.000255833 -0.000314130 6 1 -0.000029634 0.000084482 -0.000008313 7 1 -0.000067982 -0.000020707 -0.000039870 8 1 0.000328571 0.000405574 -0.000250906 9 6 0.001230318 -0.000082334 0.000412470 10 1 0.000075589 -0.000016558 0.000059306 11 1 -0.000336912 -0.000274690 0.000289963 12 6 -0.001096177 0.000641431 -0.000092576 13 6 0.001120447 -0.000107830 -0.000336856 14 1 -0.000057651 -0.000040189 -0.000011197 15 1 0.000069568 0.000111993 -0.000061030 16 1 -0.000264352 -0.000276803 -0.000235480 ------------------------------------------------------------------- Cartesian Forces: Max 0.001275289 RMS 0.000471367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000342632 RMS 0.000089886 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02311 0.00249 0.00572 0.00737 0.00757 Eigenvalues --- 0.00788 0.00850 0.00953 0.01080 0.01190 Eigenvalues --- 0.01223 0.01232 0.01240 0.01253 0.01493 Eigenvalues --- 0.01513 0.01542 0.01867 0.01950 0.02171 Eigenvalues --- 0.03092 0.03387 0.03576 0.04490 0.05539 Eigenvalues --- 0.06047 0.06075 0.07150 0.18621 0.23528 Eigenvalues --- 0.23719 0.26599 0.26654 0.28368 0.28684 Eigenvalues --- 0.29141 0.31577 0.31878 0.31970 0.33836 Eigenvalues --- 0.39040 0.39087 Eigenvectors required to have negative eigenvalues: R21 R4 R24 R8 R5 1 -0.30733 0.30718 -0.19599 0.19458 0.19317 R22 R6 R9 R26 R23 1 -0.19217 0.13278 0.12634 -0.12511 -0.12469 RFO step: Lambda0=7.829343454D-08 Lambda=-9.55077053D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00356751 RMS(Int)= 0.00002882 Iteration 2 RMS(Cart)= 0.00001337 RMS(Int)= 0.00001932 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03268 0.00014 0.00000 0.00031 0.00032 2.03300 R2 2.03049 -0.00020 0.00000 -0.00020 -0.00017 2.03031 R3 2.62285 0.00034 0.00000 0.00269 0.00274 2.62559 R4 3.83995 -0.00023 0.00000 -0.02227 -0.02228 3.81767 R5 4.66039 -0.00016 0.00000 -0.01639 -0.01638 4.64401 R6 4.53411 -0.00011 0.00000 -0.01371 -0.01371 4.52041 R7 5.06183 0.00006 0.00000 -0.00410 -0.00414 5.05770 R8 4.66240 -0.00015 0.00000 -0.01827 -0.01825 4.64414 R9 4.53084 -0.00012 0.00000 -0.01045 -0.01045 4.52039 R10 5.22538 0.00022 0.00000 0.01806 0.01804 5.24342 R11 2.62298 0.00031 0.00000 0.00262 0.00264 2.62562 R12 2.03262 0.00008 0.00000 0.00039 0.00039 2.03301 R13 5.06325 0.00007 0.00000 -0.00568 -0.00572 5.05752 R14 5.23128 0.00019 0.00000 0.01222 0.01221 5.24349 R15 5.44152 0.00004 0.00000 0.00051 0.00051 5.44202 R16 5.06941 0.00006 0.00000 -0.00976 -0.00976 5.05965 R17 5.24703 0.00015 0.00000 0.00184 0.00184 5.24887 R18 2.03290 0.00008 0.00000 0.00024 0.00024 2.03313 R19 2.03059 -0.00024 0.00000 -0.00023 -0.00022 2.03037 R20 5.06741 0.00006 0.00000 -0.00766 -0.00766 5.05975 R21 3.84117 -0.00020 0.00000 -0.02216 -0.02215 3.81902 R22 4.66156 -0.00016 0.00000 -0.01684 -0.01683 4.64473 R23 4.53313 -0.00010 0.00000 -0.01184 -0.01184 4.52129 R24 4.66327 -0.00015 0.00000 -0.01842 -0.01840 4.64487 R25 5.24061 0.00018 0.00000 0.00820 0.00819 5.24880 R26 4.52972 -0.00012 0.00000 -0.00844 -0.00845 4.52127 R27 2.03282 0.00010 0.00000 0.00027 0.00028 2.03310 R28 2.03023 -0.00013 0.00000 -0.00004 -0.00004 2.03020 R29 2.62288 0.00031 0.00000 0.00263 0.00268 2.62556 R30 2.62302 0.00028 0.00000 0.00262 0.00264 2.62567 R31 2.03269 0.00005 0.00000 0.00035 0.00035 2.03303 R32 2.03299 0.00006 0.00000 0.00021 0.00021 2.03320 R33 2.03024 -0.00015 0.00000 -0.00003 -0.00002 2.03022 A1 1.98991 -0.00004 0.00000 -0.00429 -0.00434 1.98558 A2 2.08181 0.00003 0.00000 -0.00344 -0.00344 2.07837 A3 1.51461 -0.00004 0.00000 0.00396 0.00397 1.51858 A4 1.50055 -0.00001 0.00000 -0.00499 -0.00497 1.49557 A5 2.28765 0.00004 0.00000 0.00111 0.00108 2.28873 A6 2.07335 -0.00006 0.00000 0.00079 0.00075 2.07411 A7 1.43803 0.00008 0.00000 -0.00051 -0.00050 1.43753 A8 2.13542 0.00009 0.00000 0.00588 0.00580 2.14122 A9 2.21444 0.00006 0.00000 0.00743 0.00739 2.22183 A10 0.75901 0.00001 0.00000 0.00149 0.00149 0.76049 A11 0.85042 0.00010 0.00000 0.00154 0.00155 0.85198 A12 0.85727 0.00002 0.00000 0.00208 0.00209 0.85936 A13 2.10115 0.00005 0.00000 0.00102 0.00095 2.10210 A14 2.06560 -0.00004 0.00000 -0.00224 -0.00223 2.06337 A15 1.67977 0.00005 0.00000 -0.00115 -0.00117 1.67860 A16 1.86830 0.00000 0.00000 -0.00232 -0.00233 1.86597 A17 2.06587 -0.00004 0.00000 -0.00254 -0.00256 2.06331 A18 1.68201 0.00005 0.00000 -0.00260 -0.00260 1.67941 A19 1.86790 0.00001 0.00000 -0.00190 -0.00190 1.86600 A20 1.90866 -0.00003 0.00000 0.00034 0.00032 1.90898 A21 1.51356 0.00001 0.00000 0.00075 0.00076 1.51431 A22 2.14087 -0.00004 0.00000 -0.00310 -0.00312 2.13775 A23 1.91300 -0.00004 0.00000 -0.00291 -0.00292 1.91008 A24 1.51874 0.00000 0.00000 -0.00302 -0.00303 1.51571 A25 0.93172 0.00013 0.00000 0.00288 0.00288 0.93460 A26 1.03328 0.00009 0.00000 0.00388 0.00387 1.03715 A27 0.77084 0.00000 0.00000 -0.00032 -0.00032 0.77052 A28 1.03373 0.00009 0.00000 0.00344 0.00343 1.03716 A29 0.95061 0.00010 0.00000 0.00513 0.00513 0.95574 A30 0.76991 -0.00001 0.00000 0.00039 0.00039 0.77030 A31 2.08041 0.00004 0.00000 -0.00274 -0.00275 2.07766 A32 2.07405 -0.00006 0.00000 0.00073 0.00069 2.07474 A33 2.21675 0.00004 0.00000 0.00548 0.00547 2.22222 A34 1.99000 -0.00004 0.00000 -0.00428 -0.00431 1.98569 A35 2.28632 0.00004 0.00000 0.00171 0.00171 2.28803 A36 1.51919 -0.00004 0.00000 0.00079 0.00079 1.51998 A37 1.49536 0.00001 0.00000 -0.00176 -0.00176 1.49361 A38 1.43197 0.00009 0.00000 0.00367 0.00366 1.43564 A39 2.13341 0.00008 0.00000 0.00722 0.00719 2.14061 A40 0.84944 0.00009 0.00000 0.00211 0.00211 0.85155 A41 0.85682 0.00001 0.00000 0.00240 0.00240 0.85922 A42 0.75906 -0.00001 0.00000 0.00138 0.00137 0.76044 A43 0.75901 0.00000 0.00000 0.00146 0.00146 0.76047 A44 0.85033 0.00011 0.00000 0.00170 0.00172 0.85205 A45 1.51362 -0.00003 0.00000 0.00487 0.00488 1.51850 A46 1.44029 0.00006 0.00000 -0.00268 -0.00267 1.43762 A47 2.21338 0.00007 0.00000 0.00855 0.00851 2.22189 A48 0.85719 0.00002 0.00000 0.00215 0.00217 0.85936 A49 1.49886 0.00001 0.00000 -0.00345 -0.00343 1.49542 A50 2.13793 0.00005 0.00000 0.00345 0.00337 2.14130 A51 2.28610 0.00006 0.00000 0.00257 0.00255 2.28865 A52 1.99025 -0.00004 0.00000 -0.00456 -0.00461 1.98565 A53 2.08087 0.00006 0.00000 -0.00276 -0.00277 2.07810 A54 2.07403 -0.00008 0.00000 0.00029 0.00027 2.07429 A55 0.93214 0.00013 0.00000 0.00248 0.00248 0.93462 A56 1.03418 0.00008 0.00000 0.00302 0.00302 1.03719 A57 1.68280 0.00007 0.00000 -0.00344 -0.00343 1.67938 A58 1.90570 -0.00003 0.00000 0.00324 0.00322 1.90891 A59 0.77111 0.00000 0.00000 -0.00061 -0.00061 0.77051 A60 1.03452 0.00008 0.00000 0.00265 0.00265 1.03717 A61 0.95157 0.00010 0.00000 0.00417 0.00416 0.95574 A62 1.86933 0.00001 0.00000 -0.00336 -0.00336 1.86597 A63 1.51014 0.00003 0.00000 0.00408 0.00408 1.51422 A64 0.77030 -0.00001 0.00000 0.00001 0.00001 0.77031 A65 2.13712 -0.00002 0.00000 0.00053 0.00051 2.13763 A66 1.68034 0.00006 0.00000 -0.00180 -0.00182 1.67853 A67 1.91012 -0.00003 0.00000 -0.00009 -0.00011 1.91001 A68 1.86963 -0.00001 0.00000 -0.00368 -0.00369 1.86594 A69 1.51535 0.00003 0.00000 0.00027 0.00026 1.51560 A70 2.10082 0.00009 0.00000 0.00119 0.00110 2.10193 A71 2.06545 -0.00006 0.00000 -0.00203 -0.00201 2.06345 A72 2.06580 -0.00006 0.00000 -0.00245 -0.00244 2.06336 A73 0.84928 0.00009 0.00000 0.00232 0.00232 0.85160 A74 0.85676 0.00000 0.00000 0.00247 0.00247 0.85923 A75 2.28484 0.00005 0.00000 0.00307 0.00308 2.28792 A76 0.75910 -0.00002 0.00000 0.00130 0.00129 0.76039 A77 2.21545 0.00006 0.00000 0.00678 0.00677 2.22222 A78 1.51835 -0.00004 0.00000 0.00155 0.00155 1.51990 A79 1.43438 0.00007 0.00000 0.00141 0.00140 1.43578 A80 1.49375 0.00003 0.00000 -0.00034 -0.00034 1.49341 A81 2.13608 0.00004 0.00000 0.00465 0.00463 2.14071 A82 2.07961 0.00007 0.00000 -0.00218 -0.00220 2.07741 A83 2.07447 -0.00008 0.00000 0.00038 0.00035 2.07483 A84 1.99047 -0.00004 0.00000 -0.00457 -0.00459 1.98588 D1 -3.11347 0.00005 0.00000 0.00806 0.00808 -3.10539 D2 -0.31352 -0.00006 0.00000 -0.00474 -0.00472 -0.31824 D3 -2.34282 -0.00003 0.00000 0.00037 0.00040 -2.34242 D4 -1.98809 -0.00005 0.00000 0.00101 0.00102 -1.98707 D5 0.60061 0.00018 0.00000 0.02251 0.02253 0.62314 D6 -2.88262 0.00007 0.00000 0.00971 0.00973 -2.87290 D7 1.37127 0.00010 0.00000 0.01483 0.01485 1.38611 D8 1.72599 0.00009 0.00000 0.01547 0.01547 1.74146 D9 -1.19560 0.00008 0.00000 0.01709 0.01711 -1.17848 D10 1.60435 -0.00003 0.00000 0.00428 0.00431 1.60866 D11 -0.42494 0.00000 0.00000 0.00940 0.00943 -0.41551 D12 -0.07022 -0.00002 0.00000 0.01004 0.01006 -0.06016 D13 2.56030 -0.00003 0.00000 -0.00690 -0.00690 2.55340 D14 3.02075 -0.00012 0.00000 -0.00834 -0.00834 3.01241 D15 2.16512 0.00002 0.00000 -0.00547 -0.00545 2.15967 D16 -1.97053 -0.00003 0.00000 -0.00872 -0.00871 -1.97924 D17 3.08780 0.00003 0.00000 0.00836 0.00833 3.09613 D18 -2.73494 -0.00006 0.00000 0.00691 0.00689 -2.72805 D19 2.69261 0.00008 0.00000 0.00979 0.00978 2.70239 D20 -1.44303 0.00004 0.00000 0.00654 0.00653 -1.43651 D21 2.06034 0.00008 0.00000 0.00803 0.00803 2.06836 D22 2.52079 -0.00001 0.00000 0.00659 0.00658 2.52737 D23 1.66515 0.00013 0.00000 0.00946 0.00947 1.67462 D24 -2.47049 0.00008 0.00000 0.00621 0.00622 -2.46428 D25 2.04216 -0.00006 0.00000 -0.00954 -0.00953 2.03263 D26 3.10909 -0.00005 0.00000 -0.00563 -0.00563 3.10346 D27 -0.60611 -0.00017 0.00000 -0.01884 -0.01884 -0.62495 D28 1.18362 -0.00006 0.00000 -0.00885 -0.00885 1.17478 D29 0.30920 0.00006 0.00000 0.00712 0.00711 0.31630 D30 2.87717 -0.00006 0.00000 -0.00609 -0.00610 2.87107 D31 -1.61627 0.00005 0.00000 0.00389 0.00389 -1.61238 D32 2.33485 0.00004 0.00000 0.00483 0.00481 2.33966 D33 -1.38036 -0.00008 0.00000 -0.00838 -0.00839 -1.38875 D34 0.40938 0.00003 0.00000 0.00160 0.00160 0.41098 D35 1.97745 0.00006 0.00000 0.00601 0.00600 1.98346 D36 -1.73775 -0.00006 0.00000 -0.00720 -0.00720 -1.74496 D37 0.05198 0.00005 0.00000 0.00279 0.00279 0.05478 D38 2.69317 0.00005 0.00000 0.00922 0.00921 2.70238 D39 1.66562 0.00011 0.00000 0.00905 0.00906 1.67468 D40 2.16442 0.00002 0.00000 -0.00497 -0.00496 2.15946 D41 -1.44172 0.00002 0.00000 0.00521 0.00519 -1.43653 D42 -2.46928 0.00008 0.00000 0.00504 0.00504 -2.46423 D43 -1.97048 -0.00001 0.00000 -0.00898 -0.00898 -1.97946 D44 3.08760 0.00002 0.00000 0.00849 0.00847 3.09607 D45 2.06005 0.00008 0.00000 0.00832 0.00832 2.06837 D46 2.55885 -0.00002 0.00000 -0.00570 -0.00571 2.55314 D47 -2.73537 -0.00005 0.00000 0.00725 0.00723 -2.72814 D48 2.52027 0.00001 0.00000 0.00708 0.00708 2.52735 D49 3.01907 -0.00009 0.00000 -0.00694 -0.00694 3.01212 D50 0.89558 -0.00001 0.00000 0.00482 0.00479 0.90037 D51 -2.42378 0.00009 0.00000 0.00341 0.00341 -2.42037 D52 2.42443 -0.00009 0.00000 -0.00419 -0.00419 2.42024 D53 -3.13542 -0.00001 0.00000 -0.00467 -0.00466 -3.14009 D54 -1.71253 0.00019 0.00000 0.01188 0.01187 -1.70065 D55 3.13568 0.00001 0.00000 0.00428 0.00427 3.13995 D56 -2.42417 0.00009 0.00000 0.00380 0.00380 -2.42037 D57 3.13672 0.00001 0.00000 0.00325 0.00324 3.13996 D58 1.70174 -0.00017 0.00000 -0.00435 -0.00435 1.69738 D59 2.42507 -0.00009 0.00000 -0.00482 -0.00483 2.42025 D60 -2.69702 -0.00005 0.00000 -0.00680 -0.00677 -2.70378 D61 -1.66861 -0.00012 0.00000 -0.00732 -0.00730 -1.67591 D62 -2.15134 -0.00005 0.00000 -0.00390 -0.00387 -2.15521 D63 1.43771 -0.00001 0.00000 -0.00266 -0.00264 1.43507 D64 2.46612 -0.00008 0.00000 -0.00318 -0.00317 2.46295 D65 1.98339 -0.00001 0.00000 0.00024 0.00025 1.98364 D66 -3.10011 0.00000 0.00000 0.00045 0.00044 -3.09967 D67 -2.07170 -0.00007 0.00000 -0.00007 -0.00009 -2.07180 D68 -2.55443 0.00000 0.00000 0.00335 0.00333 -2.55110 D69 2.72180 0.00007 0.00000 0.00230 0.00230 2.72410 D70 -2.53298 0.00000 0.00000 0.00178 0.00177 -2.53121 D71 -3.01571 0.00007 0.00000 0.00520 0.00519 -3.01051 D72 -2.55584 0.00002 0.00000 0.00445 0.00444 -2.55140 D73 -3.01731 0.00010 0.00000 0.00648 0.00647 -3.01084 D74 -2.15200 -0.00005 0.00000 -0.00347 -0.00345 -2.15545 D75 1.98365 0.00000 0.00000 -0.00028 -0.00027 1.98338 D76 -3.10028 -0.00001 0.00000 0.00053 0.00052 -3.09975 D77 2.72143 0.00008 0.00000 0.00255 0.00256 2.72399 D78 -2.69644 -0.00008 0.00000 -0.00740 -0.00736 -2.70380 D79 1.43921 -0.00003 0.00000 -0.00420 -0.00419 1.43502 D80 -2.07203 -0.00006 0.00000 0.00026 0.00024 -2.07179 D81 -2.53351 0.00002 0.00000 0.00228 0.00228 -2.53123 D82 -1.66819 -0.00013 0.00000 -0.00767 -0.00764 -1.67584 D83 2.46745 -0.00008 0.00000 -0.00447 -0.00446 2.46299 D84 2.03123 -0.00002 0.00000 -0.00214 -0.00214 2.02910 D85 0.90473 0.00000 0.00000 -0.00163 -0.00163 0.90310 D86 -0.42665 0.00003 0.00000 0.01082 0.01088 -0.41577 D87 -0.07173 0.00000 0.00000 0.01127 0.01131 -0.06042 D88 -1.19870 0.00012 0.00000 0.01992 0.01997 -1.17874 D89 1.59951 0.00001 0.00000 0.00875 0.00879 1.60830 D90 -2.34117 -0.00004 0.00000 -0.00119 -0.00117 -2.34233 D91 -1.98625 -0.00007 0.00000 -0.00074 -0.00073 -1.98698 D92 -3.11322 0.00005 0.00000 0.00791 0.00793 -3.10529 D93 -0.31501 -0.00006 0.00000 -0.00326 -0.00325 -0.31826 D94 1.37266 0.00010 0.00000 0.01352 0.01354 1.38620 D95 1.72758 0.00007 0.00000 0.01397 0.01397 1.74155 D96 0.60060 0.00019 0.00000 0.02262 0.02263 0.62323 D97 -2.88437 0.00008 0.00000 0.01145 0.01145 -2.87292 D98 0.41097 -0.00001 0.00000 0.00026 0.00025 0.41122 D99 2.33321 0.00004 0.00000 0.00633 0.00631 2.33952 D100 -1.38169 -0.00007 0.00000 -0.00710 -0.00711 -1.38880 D101 0.05337 0.00002 0.00000 0.00163 0.00163 0.05500 D102 1.97561 0.00007 0.00000 0.00770 0.00769 1.98330 D103 -1.73929 -0.00005 0.00000 -0.00573 -0.00573 -1.74502 D104 1.18652 -0.00011 0.00000 -0.01152 -0.01153 1.17500 D105 3.10876 -0.00005 0.00000 -0.00546 -0.00547 3.10330 D106 -0.60613 -0.00017 0.00000 -0.01889 -0.01889 -0.62502 D107 -1.61162 0.00000 0.00000 -0.00043 -0.00043 -1.61205 D108 0.31062 0.00006 0.00000 0.00564 0.00563 0.31625 D109 2.87891 -0.00006 0.00000 -0.00779 -0.00779 2.87111 Item Value Threshold Converged? Maximum Force 0.000343 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.020598 0.001800 NO RMS Displacement 0.003566 0.001200 NO Predicted change in Energy=-4.826977D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.789054 -2.518273 1.207602 2 1 0 1.008170 -2.004687 2.127168 3 1 0 0.863062 -3.587624 1.280669 4 6 0 1.102828 -1.905718 0.000639 5 6 0 0.793186 -2.524469 -1.204250 6 1 0 1.271982 -0.843281 -0.001829 7 1 0 1.014106 -2.014221 -2.125322 8 1 0 0.868863 -3.594034 -1.272722 9 6 0 -1.229272 -2.430744 1.204128 10 1 0 -1.451198 -2.938624 2.126244 11 1 0 -1.303544 -1.361019 1.270217 12 6 0 -1.539367 -3.051153 0.000250 13 6 0 -1.225989 -2.440056 -1.207601 14 1 0 -1.708400 -4.113619 0.004086 15 1 0 -1.444002 -2.956453 -2.125976 16 1 0 -1.301505 -1.371040 -1.283208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075818 0.000000 3 H 1.074396 1.800918 0.000000 4 C 1.389402 2.130935 2.127151 0.000000 5 C 2.411863 3.378570 2.703701 1.389420 0.000000 6 H 2.121684 2.439486 3.056703 1.075822 2.121663 7 H 3.378328 4.252505 3.754888 2.130576 1.075887 8 H 2.704744 3.755621 2.553405 2.127581 1.074423 9 C 2.020226 2.457575 2.392089 2.676326 3.146331 10 H 2.457505 2.630728 2.547940 3.479675 4.037446 11 H 2.392096 2.548077 3.106776 2.774734 3.445704 12 C 2.676417 3.479773 2.774696 2.879794 2.677502 13 C 3.146383 4.037537 3.445654 2.677451 2.020941 14 H 3.198572 4.041637 2.918690 3.574611 3.200532 15 H 4.036246 5.000824 4.162469 3.480355 2.457885 16 H 3.448292 4.167347 4.021450 2.777582 2.392564 6 7 8 9 10 6 H 0.000000 7 H 2.438610 0.000000 8 H 3.056848 1.801064 0.000000 9 C 3.198537 4.036269 3.448216 0.000000 10 H 4.041642 5.000806 4.167159 1.075868 0.000000 11 H 2.918816 4.162675 4.021473 1.074335 1.800950 12 C 3.574688 3.480447 2.777543 1.389385 2.130795 13 C 3.200537 2.457961 2.392552 2.411749 3.378434 14 H 4.424684 4.043995 2.922754 2.121729 2.439328 15 H 4.044016 2.632508 2.546349 3.378176 4.252264 16 H 2.922892 2.546545 3.106817 2.704632 3.755542 11 12 13 14 15 11 H 0.000000 12 C 2.127201 0.000000 13 C 2.703687 1.389442 0.000000 14 H 3.056764 1.075835 2.121726 0.000000 15 H 3.754899 2.130469 1.075921 2.438464 0.000000 16 H 2.553446 2.127587 1.074344 3.056867 1.801138 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976876 -1.205698 0.257619 2 1 0 -1.301203 -2.126529 -0.194339 3 1 0 -0.821556 -1.275232 1.318452 4 6 0 -1.412734 -0.000171 -0.278263 5 6 0 -0.977291 1.206165 0.256183 6 1 0 -1.804234 -0.000806 -1.280320 7 1 0 -1.300914 2.125974 -0.198518 8 1 0 -0.823422 1.278172 1.317090 9 6 0 0.976529 -1.205876 -0.257672 10 1 0 1.300630 -2.126739 0.194504 11 1 0 0.821255 -1.275499 -1.318445 12 6 0 1.412767 -0.000547 0.278300 13 6 0 0.977606 1.205872 -0.256244 14 1 0 1.804153 -0.001279 1.280417 15 1 0 1.301453 2.125523 0.198699 16 1 0 0.823834 1.277945 -1.317081 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5915676 4.0325409 2.4718672 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7536745125 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619320929 A.U. after 11 cycles Convg = 0.2868D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044402 -0.000257001 -0.000064805 2 1 -0.000032497 0.000204472 0.000041856 3 1 0.000032065 0.000098970 -0.000024318 4 6 -0.000090209 -0.000236966 -0.000094821 5 6 0.000067098 -0.000117170 0.000094179 6 1 0.000029985 -0.000005205 0.000003260 7 1 -0.000030562 0.000128167 -0.000033561 8 1 -0.000018109 0.000127804 0.000075392 9 6 0.000026700 0.000146256 0.000017767 10 1 0.000040681 -0.000166003 0.000030379 11 1 -0.000037782 -0.000059418 -0.000030754 12 6 0.000122746 0.000291858 -0.000128740 13 6 -0.000080953 -0.000011268 0.000070404 14 1 -0.000030162 0.000021245 0.000005000 15 1 0.000033699 -0.000089671 -0.000029558 16 1 0.000011703 -0.000076068 0.000068321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291858 RMS 0.000099932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000098761 RMS 0.000023580 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02308 0.00236 0.00573 0.00710 0.00766 Eigenvalues --- 0.00788 0.00798 0.00952 0.01080 0.01189 Eigenvalues --- 0.01222 0.01231 0.01239 0.01253 0.01491 Eigenvalues --- 0.01539 0.01551 0.01866 0.01948 0.02176 Eigenvalues --- 0.03089 0.03383 0.03571 0.04494 0.05520 Eigenvalues --- 0.06023 0.06054 0.07118 0.18590 0.23506 Eigenvalues --- 0.23698 0.26581 0.26622 0.28312 0.28663 Eigenvalues --- 0.29104 0.31569 0.31858 0.31951 0.33819 Eigenvalues --- 0.39039 0.39086 Eigenvectors required to have negative eigenvalues: R4 R21 R8 R5 R24 1 -0.31072 0.30462 -0.19698 -0.19535 0.19338 R22 R6 R9 R26 R23 1 0.18985 -0.13498 -0.12815 0.12449 0.12335 RFO step: Lambda0=1.034100052D-07 Lambda=-2.76945860D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00080106 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03300 0.00010 0.00000 0.00026 0.00026 2.03326 R2 2.03031 -0.00008 0.00000 -0.00020 -0.00020 2.03011 R3 2.62559 -0.00002 0.00000 -0.00021 -0.00021 2.62538 R4 3.81767 -0.00001 0.00000 0.00000 0.00000 3.81767 R5 4.64401 0.00001 0.00000 -0.00109 -0.00109 4.64292 R6 4.52041 0.00000 0.00000 0.00063 0.00063 4.52104 R7 5.05770 -0.00003 0.00000 0.00012 0.00012 5.05782 R8 4.64414 0.00002 0.00000 -0.00117 -0.00117 4.64298 R9 4.52039 -0.00001 0.00000 0.00051 0.00051 4.52090 R10 5.24342 -0.00001 0.00000 0.00346 0.00346 5.24687 R11 2.62562 -0.00008 0.00000 -0.00024 -0.00024 2.62538 R12 2.03301 0.00000 0.00000 0.00006 0.00006 2.03307 R13 5.05752 -0.00002 0.00000 0.00042 0.00042 5.05794 R14 5.24349 0.00000 0.00000 0.00364 0.00364 5.24713 R15 5.44202 -0.00005 0.00000 -0.00170 -0.00170 5.44033 R16 5.05965 -0.00003 0.00000 -0.00133 -0.00133 5.05832 R17 5.24887 -0.00004 0.00000 -0.00090 -0.00090 5.24797 R18 2.03313 0.00005 0.00000 0.00017 0.00017 2.03330 R19 2.03037 -0.00010 0.00000 -0.00026 -0.00026 2.03010 R20 5.05975 -0.00004 0.00000 -0.00156 -0.00156 5.05818 R21 3.81902 0.00002 0.00000 -0.00109 -0.00109 3.81794 R22 4.64473 0.00002 0.00000 -0.00169 -0.00169 4.64304 R23 4.52129 0.00000 0.00000 -0.00018 -0.00018 4.52111 R24 4.64487 0.00003 0.00000 -0.00178 -0.00178 4.64309 R25 5.24880 -0.00005 0.00000 -0.00100 -0.00100 5.24779 R26 4.52127 -0.00001 0.00000 -0.00016 -0.00016 4.52111 R27 2.03310 0.00007 0.00000 0.00017 0.00017 2.03327 R28 2.03020 -0.00006 0.00000 -0.00009 -0.00009 2.03011 R29 2.62556 -0.00001 0.00000 -0.00022 -0.00022 2.62534 R30 2.62567 -0.00009 0.00000 -0.00032 -0.00032 2.62535 R31 2.03303 -0.00002 0.00000 0.00004 0.00004 2.03307 R32 2.03320 0.00003 0.00000 0.00011 0.00011 2.03330 R33 2.03022 -0.00006 0.00000 -0.00014 -0.00014 2.03008 A1 1.98558 0.00002 0.00000 0.00074 0.00074 1.98632 A2 2.07837 -0.00001 0.00000 -0.00093 -0.00093 2.07744 A3 1.51858 -0.00001 0.00000 0.00079 0.00080 1.51937 A4 1.49557 -0.00001 0.00000 -0.00214 -0.00213 1.49344 A5 2.28873 -0.00002 0.00000 -0.00096 -0.00097 2.28776 A6 2.07411 -0.00002 0.00000 0.00030 0.00030 2.07441 A7 1.43753 0.00001 0.00000 -0.00117 -0.00117 1.43636 A8 2.14122 0.00001 0.00000 0.00003 0.00003 2.14125 A9 2.22183 0.00002 0.00000 0.00045 0.00044 2.22227 A10 0.76049 0.00001 0.00000 0.00024 0.00024 0.76073 A11 0.85198 0.00001 0.00000 -0.00011 -0.00011 0.85187 A12 0.85936 -0.00002 0.00000 -0.00010 -0.00010 0.85926 A13 2.10210 0.00001 0.00000 0.00089 0.00089 2.10299 A14 2.06337 0.00000 0.00000 -0.00051 -0.00051 2.06286 A15 1.67860 -0.00001 0.00000 0.00072 0.00072 1.67932 A16 1.86597 -0.00002 0.00000 0.00029 0.00029 1.86626 A17 2.06331 0.00000 0.00000 -0.00047 -0.00047 2.06284 A18 1.67941 0.00001 0.00000 0.00006 0.00006 1.67947 A19 1.86600 0.00000 0.00000 0.00027 0.00027 1.86627 A20 1.90898 -0.00001 0.00000 0.00027 0.00027 1.90925 A21 1.51431 0.00000 0.00000 0.00048 0.00048 1.51479 A22 2.13775 -0.00001 0.00000 -0.00036 -0.00036 2.13739 A23 1.91008 0.00000 0.00000 -0.00065 -0.00065 1.90943 A24 1.51571 0.00001 0.00000 -0.00068 -0.00068 1.51503 A25 0.93460 -0.00001 0.00000 0.00032 0.00032 0.93491 A26 1.03715 -0.00002 0.00000 0.00035 0.00035 1.03750 A27 0.77052 -0.00001 0.00000 -0.00014 -0.00013 0.77039 A28 1.03716 -0.00002 0.00000 0.00033 0.00033 1.03749 A29 0.95574 -0.00002 0.00000 0.00049 0.00049 0.95623 A30 0.77030 -0.00003 0.00000 0.00005 0.00005 0.77035 A31 2.07766 0.00000 0.00000 -0.00039 -0.00039 2.07728 A32 2.07474 -0.00003 0.00000 -0.00029 -0.00029 2.07446 A33 2.22222 0.00001 0.00000 0.00012 0.00012 2.22234 A34 1.98569 0.00003 0.00000 0.00076 0.00076 1.98645 A35 2.28803 -0.00003 0.00000 -0.00042 -0.00042 2.28760 A36 1.51998 -0.00001 0.00000 -0.00034 -0.00034 1.51964 A37 1.49361 0.00000 0.00000 -0.00056 -0.00056 1.49305 A38 1.43564 0.00001 0.00000 0.00039 0.00039 1.43603 A39 2.14061 0.00000 0.00000 0.00056 0.00056 2.14117 A40 0.85155 -0.00001 0.00000 0.00022 0.00022 0.85178 A41 0.85922 -0.00003 0.00000 0.00002 0.00002 0.85924 A42 0.76044 0.00000 0.00000 0.00031 0.00031 0.76075 A43 0.76047 0.00001 0.00000 0.00028 0.00028 0.76074 A44 0.85205 0.00001 0.00000 -0.00020 -0.00020 0.85185 A45 1.51850 -0.00001 0.00000 0.00085 0.00085 1.51935 A46 1.43762 0.00001 0.00000 -0.00119 -0.00119 1.43643 A47 2.22189 0.00001 0.00000 0.00033 0.00033 2.22221 A48 0.85936 -0.00002 0.00000 -0.00009 -0.00009 0.85927 A49 1.49542 0.00000 0.00000 -0.00202 -0.00202 1.49340 A50 2.14130 0.00000 0.00000 0.00005 0.00005 2.14135 A51 2.28865 -0.00002 0.00000 -0.00093 -0.00093 2.28772 A52 1.98565 0.00003 0.00000 0.00064 0.00064 1.98629 A53 2.07810 0.00000 0.00000 -0.00061 -0.00061 2.07749 A54 2.07429 -0.00003 0.00000 0.00009 0.00009 2.07439 A55 0.93462 -0.00001 0.00000 0.00031 0.00031 0.93493 A56 1.03719 -0.00003 0.00000 0.00032 0.00032 1.03751 A57 1.67938 0.00001 0.00000 0.00016 0.00016 1.67953 A58 1.90891 -0.00001 0.00000 0.00032 0.00032 1.90923 A59 0.77051 -0.00002 0.00000 -0.00009 -0.00009 0.77042 A60 1.03717 -0.00002 0.00000 0.00036 0.00036 1.03753 A61 0.95574 -0.00003 0.00000 0.00050 0.00050 0.95624 A62 1.86597 0.00000 0.00000 0.00038 0.00038 1.86634 A63 1.51422 0.00000 0.00000 0.00053 0.00053 1.51475 A64 0.77031 -0.00003 0.00000 0.00006 0.00006 0.77036 A65 2.13763 -0.00001 0.00000 -0.00026 -0.00026 2.13736 A66 1.67853 0.00000 0.00000 0.00085 0.00085 1.67938 A67 1.91001 -0.00001 0.00000 -0.00060 -0.00060 1.90941 A68 1.86594 -0.00002 0.00000 0.00037 0.00037 1.86631 A69 1.51560 0.00001 0.00000 -0.00062 -0.00062 1.51498 A70 2.10193 0.00002 0.00000 0.00114 0.00113 2.10306 A71 2.06345 -0.00001 0.00000 -0.00061 -0.00061 2.06284 A72 2.06336 -0.00001 0.00000 -0.00055 -0.00055 2.06281 A73 0.85160 -0.00001 0.00000 0.00016 0.00016 0.85176 A74 0.85923 -0.00004 0.00000 0.00000 0.00000 0.85922 A75 2.28792 -0.00003 0.00000 -0.00036 -0.00036 2.28756 A76 0.76039 0.00000 0.00000 0.00036 0.00036 0.76075 A77 2.22222 0.00001 0.00000 0.00005 0.00005 2.22227 A78 1.51990 -0.00001 0.00000 -0.00028 -0.00028 1.51962 A79 1.43578 0.00000 0.00000 0.00025 0.00025 1.43604 A80 1.49341 0.00001 0.00000 -0.00039 -0.00039 1.49302 A81 2.14071 -0.00001 0.00000 0.00047 0.00047 2.14118 A82 2.07741 0.00001 0.00000 -0.00012 -0.00012 2.07729 A83 2.07483 -0.00003 0.00000 -0.00032 -0.00032 2.07450 A84 1.98588 0.00002 0.00000 0.00056 0.00056 1.98644 D1 -3.10539 0.00002 0.00000 0.00231 0.00231 -3.10308 D2 -0.31824 0.00002 0.00000 0.00194 0.00194 -0.31630 D3 -2.34242 0.00003 0.00000 0.00244 0.00244 -2.33998 D4 -1.98707 0.00002 0.00000 0.00277 0.00277 -1.98430 D5 0.62314 0.00001 0.00000 0.00186 0.00186 0.62500 D6 -2.87290 0.00001 0.00000 0.00149 0.00149 -2.87141 D7 1.38611 0.00002 0.00000 0.00199 0.00199 1.38810 D8 1.74146 0.00002 0.00000 0.00232 0.00232 1.74378 D9 -1.17848 0.00000 0.00000 0.00297 0.00297 -1.17551 D10 1.60866 0.00000 0.00000 0.00260 0.00260 1.61126 D11 -0.41551 0.00001 0.00000 0.00310 0.00310 -0.41241 D12 -0.06016 0.00001 0.00000 0.00343 0.00343 -0.05674 D13 2.55340 -0.00003 0.00000 -0.00279 -0.00279 2.55061 D14 3.01241 -0.00004 0.00000 -0.00284 -0.00284 3.00957 D15 2.15967 -0.00003 0.00000 -0.00327 -0.00327 2.15639 D16 -1.97924 -0.00003 0.00000 -0.00370 -0.00370 -1.98293 D17 3.09613 0.00002 0.00000 0.00260 0.00260 3.09874 D18 -2.72805 0.00001 0.00000 0.00255 0.00255 -2.72550 D19 2.70239 0.00003 0.00000 0.00212 0.00212 2.70452 D20 -1.43651 0.00002 0.00000 0.00170 0.00170 -1.43481 D21 2.06836 0.00001 0.00000 0.00217 0.00217 2.07054 D22 2.52737 0.00000 0.00000 0.00212 0.00212 2.52949 D23 1.67462 0.00002 0.00000 0.00169 0.00169 1.67632 D24 -2.46428 0.00001 0.00000 0.00127 0.00127 -2.46301 D25 2.03263 -0.00001 0.00000 -0.00262 -0.00262 2.03001 D26 3.10346 -0.00002 0.00000 -0.00078 -0.00078 3.10268 D27 -0.62495 -0.00001 0.00000 -0.00036 -0.00036 -0.62532 D28 1.17478 -0.00001 0.00000 0.00003 0.00003 1.17481 D29 0.31630 -0.00002 0.00000 -0.00040 -0.00040 0.31590 D30 2.87107 -0.00001 0.00000 0.00002 0.00002 2.87109 D31 -1.61238 -0.00001 0.00000 0.00041 0.00041 -1.61197 D32 2.33966 -0.00003 0.00000 -0.00022 -0.00022 2.33945 D33 -1.38875 -0.00001 0.00000 0.00020 0.00020 -1.38856 D34 0.41098 -0.00002 0.00000 0.00059 0.00059 0.41157 D35 1.98346 -0.00002 0.00000 0.00016 0.00016 1.98361 D36 -1.74496 -0.00001 0.00000 0.00057 0.00057 -1.74439 D37 0.05478 -0.00001 0.00000 0.00097 0.00097 0.05574 D38 2.70238 0.00003 0.00000 0.00213 0.00213 2.70451 D39 1.67468 0.00001 0.00000 0.00160 0.00160 1.67628 D40 2.15946 -0.00003 0.00000 -0.00304 -0.00304 2.15642 D41 -1.43653 0.00002 0.00000 0.00173 0.00173 -1.43480 D42 -2.46423 0.00001 0.00000 0.00120 0.00120 -2.46303 D43 -1.97946 -0.00003 0.00000 -0.00344 -0.00344 -1.98290 D44 3.09607 0.00002 0.00000 0.00266 0.00266 3.09873 D45 2.06837 0.00001 0.00000 0.00213 0.00213 2.07050 D46 2.55314 -0.00003 0.00000 -0.00251 -0.00251 2.55063 D47 -2.72814 0.00002 0.00000 0.00261 0.00261 -2.72553 D48 2.52735 0.00000 0.00000 0.00208 0.00208 2.52943 D49 3.01212 -0.00003 0.00000 -0.00256 -0.00256 3.00956 D50 0.90037 -0.00001 0.00000 0.00177 0.00177 0.90215 D51 -2.42037 0.00000 0.00000 0.00050 0.00050 -2.41987 D52 2.42024 0.00001 0.00000 -0.00038 -0.00038 2.41986 D53 -3.14009 0.00000 0.00000 -0.00126 -0.00126 -3.14135 D54 -1.70065 0.00001 0.00000 0.00226 0.00226 -1.69839 D55 3.13995 0.00001 0.00000 0.00138 0.00138 3.14133 D56 -2.42037 0.00000 0.00000 0.00049 0.00049 -2.41988 D57 3.13996 0.00001 0.00000 0.00134 0.00134 3.14130 D58 1.69738 0.00002 0.00000 0.00046 0.00046 1.69784 D59 2.42025 0.00001 0.00000 -0.00042 -0.00042 2.41982 D60 -2.70378 -0.00002 0.00000 -0.00101 -0.00101 -2.70479 D61 -1.67591 -0.00001 0.00000 -0.00057 -0.00057 -1.67648 D62 -2.15521 0.00000 0.00000 -0.00034 -0.00034 -2.15555 D63 1.43507 -0.00002 0.00000 -0.00056 -0.00056 1.43451 D64 2.46295 0.00000 0.00000 -0.00012 -0.00012 2.46282 D65 1.98364 0.00001 0.00000 0.00011 0.00011 1.98375 D66 -3.09967 -0.00003 0.00000 0.00029 0.00029 -3.09938 D67 -2.07180 -0.00001 0.00000 0.00073 0.00073 -2.07107 D68 -2.55110 0.00000 0.00000 0.00096 0.00096 -2.55014 D69 2.72410 -0.00002 0.00000 0.00069 0.00069 2.72479 D70 -2.53121 0.00000 0.00000 0.00113 0.00112 -2.53008 D71 -3.01051 0.00001 0.00000 0.00135 0.00135 -3.00916 D72 -2.55140 0.00000 0.00000 0.00121 0.00121 -2.55019 D73 -3.01084 0.00002 0.00000 0.00162 0.00162 -3.00922 D74 -2.15545 0.00000 0.00000 -0.00015 -0.00015 -2.15560 D75 1.98338 0.00002 0.00000 0.00032 0.00032 1.98370 D76 -3.09975 -0.00003 0.00000 0.00034 0.00034 -3.09941 D77 2.72399 -0.00002 0.00000 0.00076 0.00076 2.72475 D78 -2.70380 -0.00003 0.00000 -0.00102 -0.00102 -2.70482 D79 1.43502 -0.00002 0.00000 -0.00054 -0.00054 1.43448 D80 -2.07179 -0.00001 0.00000 0.00067 0.00067 -2.07112 D81 -2.53123 0.00000 0.00000 0.00108 0.00108 -2.53015 D82 -1.67584 -0.00001 0.00000 -0.00069 -0.00069 -1.67653 D83 2.46299 0.00000 0.00000 -0.00022 -0.00022 2.46277 D84 2.02910 0.00001 0.00000 0.00036 0.00036 2.02946 D85 0.90310 0.00000 0.00000 -0.00044 -0.00044 0.90265 D86 -0.41577 0.00003 0.00000 0.00338 0.00338 -0.41239 D87 -0.06042 0.00002 0.00000 0.00373 0.00374 -0.05668 D88 -1.17874 0.00002 0.00000 0.00318 0.00318 -1.17556 D89 1.60830 0.00001 0.00000 0.00298 0.00298 1.61128 D90 -2.34233 0.00003 0.00000 0.00241 0.00241 -2.33992 D91 -1.98698 0.00002 0.00000 0.00276 0.00277 -1.98421 D92 -3.10529 0.00002 0.00000 0.00221 0.00221 -3.10309 D93 -0.31826 0.00002 0.00000 0.00201 0.00201 -0.31625 D94 1.38620 0.00002 0.00000 0.00197 0.00197 1.38817 D95 1.74155 0.00001 0.00000 0.00233 0.00233 1.74388 D96 0.62323 0.00001 0.00000 0.00177 0.00177 0.62500 D97 -2.87292 0.00001 0.00000 0.00157 0.00157 -2.87134 D98 0.41122 -0.00003 0.00000 0.00036 0.00036 0.41158 D99 2.33952 -0.00003 0.00000 -0.00015 -0.00015 2.33937 D100 -1.38880 -0.00001 0.00000 0.00024 0.00024 -1.38856 D101 0.05500 -0.00002 0.00000 0.00073 0.00073 0.05573 D102 1.98330 -0.00002 0.00000 0.00022 0.00022 1.98352 D103 -1.74502 0.00000 0.00000 0.00062 0.00062 -1.74441 D104 1.17500 -0.00002 0.00000 -0.00012 -0.00012 1.17488 D105 3.10330 -0.00002 0.00000 -0.00063 -0.00063 3.10267 D106 -0.62502 -0.00001 0.00000 -0.00023 -0.00023 -0.62525 D107 -1.61205 -0.00002 0.00000 0.00009 0.00009 -1.61196 D108 0.31625 -0.00002 0.00000 -0.00043 -0.00042 0.31582 D109 2.87111 0.00000 0.00000 -0.00003 -0.00003 2.87109 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.005410 0.001800 NO RMS Displacement 0.000801 0.001200 YES Predicted change in Energy=-1.332979D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.789066 -2.517875 1.207815 2 1 0 1.007272 -2.001825 2.126380 3 1 0 0.863946 -3.586934 1.282661 4 6 0 1.102813 -1.906700 0.000272 5 6 0 0.792859 -2.525350 -1.204442 6 1 0 1.272248 -0.844275 -0.002764 7 1 0 1.013687 -2.014701 -2.125417 8 1 0 0.868230 -3.594818 -1.272562 9 6 0 -1.229298 -2.431255 1.204435 10 1 0 -1.450295 -2.941397 2.125633 11 1 0 -1.304485 -1.361746 1.272198 12 6 0 -1.539265 -3.050148 -0.000124 13 6 0 -1.225670 -2.439268 -1.207835 14 1 0 -1.708676 -4.112577 0.003133 15 1 0 -1.443628 -2.955867 -2.126175 16 1 0 -1.300828 -1.370278 -1.283114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075957 0.000000 3 H 1.074289 1.801382 0.000000 4 C 1.389292 2.130379 2.127150 0.000000 5 C 2.412271 3.378524 2.705123 1.389292 0.000000 6 H 2.121297 2.437907 3.056339 1.075855 2.121286 7 H 3.378472 4.251822 3.756239 2.130296 1.075975 8 H 2.705244 3.756297 2.555239 2.127176 1.074283 9 C 2.020225 2.456957 2.392359 2.676548 3.146531 10 H 2.456929 2.631052 2.546180 3.479385 4.036612 11 H 2.392432 2.546280 3.107034 2.776662 3.447690 12 C 2.676482 3.479346 2.776526 2.878897 2.676676 13 C 3.146538 4.036629 3.447636 2.676748 2.020366 14 H 3.198914 4.042255 2.920937 3.573565 3.199250 15 H 4.036366 5.000133 4.164529 3.479495 2.456992 16 H 3.448095 4.165432 4.022811 2.777106 2.392468 6 7 8 9 10 6 H 0.000000 7 H 2.437705 0.000000 8 H 3.056322 1.801469 0.000000 9 C 3.198995 4.036386 3.448046 0.000000 10 H 4.042306 5.000140 4.165363 1.075960 0.000000 11 H 2.921106 4.164620 4.022823 1.074288 1.801363 12 C 3.573582 3.479452 2.777012 1.389270 2.130396 13 C 3.199342 2.457017 2.392468 2.412286 3.378550 14 H 4.423544 4.042656 2.921630 2.121267 2.437915 15 H 4.042731 2.631386 2.545899 3.378479 4.251838 16 H 2.921762 2.545925 3.107009 2.705308 3.756370 11 12 13 14 15 11 H 0.000000 12 C 2.127117 0.000000 13 C 2.705149 1.389274 0.000000 14 H 3.056300 1.075856 2.121250 0.000000 15 H 3.756265 2.130288 1.075978 2.437659 0.000000 16 H 2.555329 2.127176 1.074270 3.056301 1.801454 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976909 -1.206107 0.256857 2 1 0 -1.300592 -2.125985 -0.197826 3 1 0 -0.822876 -1.277405 1.317653 4 6 0 -1.412408 -0.000048 -0.277833 5 6 0 -0.977025 1.206164 0.256609 6 1 0 -1.803821 -0.000160 -1.279961 7 1 0 -1.300597 2.125836 -0.198614 8 1 0 -0.823267 1.277833 1.317413 9 6 0 0.976910 -1.206128 -0.256855 10 1 0 1.300539 -2.126025 0.197838 11 1 0 0.822963 -1.277440 -1.317660 12 6 0 1.412356 -0.000070 0.277823 13 6 0 0.977068 1.206158 -0.256612 14 1 0 1.803747 -0.000178 1.279961 15 1 0 1.300626 2.125813 0.198661 16 1 0 0.823323 1.277890 -1.317401 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907635 4.0341754 2.4719359 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7652447543 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619322368 A.U. after 9 cycles Convg = 0.8236D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006009 -0.000072113 -0.000024191 2 1 0.000005673 0.000045342 0.000000403 3 1 -0.000019751 0.000024478 0.000010132 4 6 -0.000009089 0.000043582 -0.000019632 5 6 0.000035028 -0.000032156 0.000042368 6 1 0.000012090 -0.000003713 0.000002002 7 1 0.000006314 0.000020627 0.000001836 8 1 -0.000030198 0.000023329 -0.000013233 9 6 0.000000858 0.000088752 -0.000013097 10 1 -0.000007734 -0.000049145 -0.000005577 11 1 0.000026290 -0.000020642 0.000010398 12 6 -0.000015211 -0.000068515 -0.000020440 13 6 -0.000020554 0.000031956 0.000031923 14 1 -0.000010377 0.000002268 0.000001988 15 1 -0.000008237 -0.000020796 0.000005491 16 1 0.000028890 -0.000013254 -0.000010373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088752 RMS 0.000028519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018135 RMS 0.000006032 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02301 0.00183 0.00569 0.00618 0.00761 Eigenvalues --- 0.00788 0.00859 0.00952 0.01080 0.01189 Eigenvalues --- 0.01222 0.01238 0.01242 0.01261 0.01491 Eigenvalues --- 0.01509 0.01541 0.01862 0.01948 0.02191 Eigenvalues --- 0.03084 0.03383 0.03573 0.04487 0.05520 Eigenvalues --- 0.06023 0.06053 0.07159 0.18587 0.23504 Eigenvalues --- 0.23697 0.26581 0.26619 0.28310 0.28662 Eigenvalues --- 0.29067 0.31569 0.31859 0.31951 0.33817 Eigenvalues --- 0.39039 0.39086 Eigenvectors required to have negative eigenvalues: R4 R21 R8 R5 R24 1 -0.31140 0.30413 -0.19881 -0.19716 0.19146 R22 R6 R9 R26 R23 1 0.18796 -0.13459 -0.12789 0.12522 0.12389 RFO step: Lambda0=4.977003939D-09 Lambda=-3.94254229D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046289 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03326 0.00002 0.00000 0.00007 0.00007 2.03333 R2 2.03011 -0.00001 0.00000 -0.00017 -0.00017 2.02994 R3 2.62538 -0.00001 0.00000 0.00006 0.00006 2.62544 R4 3.81767 0.00000 0.00000 0.00011 0.00011 3.81778 R5 4.64292 0.00001 0.00000 0.00061 0.00061 4.64353 R6 4.52104 -0.00001 0.00000 -0.00120 -0.00120 4.51984 R7 5.05782 0.00000 0.00000 0.00088 0.00088 5.05870 R8 4.64298 0.00001 0.00000 0.00041 0.00041 4.64339 R9 4.52090 -0.00001 0.00000 -0.00089 -0.00089 4.52001 R10 5.24687 0.00000 0.00000 0.00132 0.00132 5.24819 R11 2.62538 -0.00002 0.00000 0.00001 0.00001 2.62539 R12 2.03307 0.00000 0.00000 0.00000 0.00000 2.03307 R13 5.05794 0.00000 0.00000 0.00057 0.00057 5.05851 R14 5.24713 0.00000 0.00000 0.00071 0.00071 5.24784 R15 5.44033 0.00002 0.00000 0.00043 0.00043 5.44076 R16 5.05832 0.00000 0.00000 -0.00024 -0.00024 5.05808 R17 5.24797 -0.00001 0.00000 -0.00128 -0.00128 5.24669 R18 2.03330 0.00000 0.00000 0.00004 0.00004 2.03334 R19 2.03010 -0.00001 0.00000 -0.00016 -0.00016 2.02994 R20 5.05818 0.00000 0.00000 0.00011 0.00011 5.05830 R21 3.81794 0.00001 0.00000 -0.00008 -0.00008 3.81786 R22 4.64304 0.00001 0.00000 0.00043 0.00043 4.64348 R23 4.52111 -0.00001 0.00000 -0.00097 -0.00097 4.52014 R24 4.64309 0.00001 0.00000 0.00028 0.00028 4.64337 R25 5.24779 -0.00001 0.00000 -0.00083 -0.00083 5.24696 R26 4.52111 -0.00001 0.00000 -0.00095 -0.00095 4.52016 R27 2.03327 0.00001 0.00000 0.00007 0.00007 2.03334 R28 2.03011 -0.00001 0.00000 -0.00015 -0.00015 2.02996 R29 2.62534 0.00000 0.00000 0.00013 0.00013 2.62547 R30 2.62535 -0.00001 0.00000 0.00009 0.00009 2.62544 R31 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03307 R32 2.03330 0.00000 0.00000 0.00004 0.00004 2.03334 R33 2.03008 0.00000 0.00000 -0.00011 -0.00011 2.02997 A1 1.98632 0.00000 0.00000 0.00019 0.00019 1.98651 A2 2.07744 -0.00001 0.00000 -0.00065 -0.00065 2.07678 A3 1.51937 0.00000 0.00000 0.00099 0.00099 1.52037 A4 1.49344 -0.00001 0.00000 -0.00069 -0.00069 1.49274 A5 2.28776 0.00000 0.00000 0.00001 0.00001 2.28777 A6 2.07441 0.00001 0.00000 0.00055 0.00055 2.07496 A7 1.43636 -0.00001 0.00000 -0.00121 -0.00121 1.43515 A8 2.14125 0.00000 0.00000 -0.00053 -0.00053 2.14071 A9 2.22227 0.00000 0.00000 0.00012 0.00012 2.22239 A10 0.76073 0.00000 0.00000 0.00008 0.00008 0.76080 A11 0.85187 0.00000 0.00000 -0.00031 -0.00031 0.85157 A12 0.85926 0.00000 0.00000 0.00013 0.00013 0.85940 A13 2.10299 -0.00001 0.00000 0.00021 0.00021 2.10320 A14 2.06286 0.00001 0.00000 -0.00004 -0.00004 2.06282 A15 1.67932 -0.00001 0.00000 0.00018 0.00018 1.67950 A16 1.86626 0.00000 0.00000 0.00019 0.00019 1.86646 A17 2.06284 0.00001 0.00000 -0.00005 -0.00005 2.06279 A18 1.67947 0.00000 0.00000 -0.00012 -0.00012 1.67935 A19 1.86627 0.00000 0.00000 0.00025 0.00025 1.86652 A20 1.90925 0.00000 0.00000 0.00071 0.00071 1.90996 A21 1.51479 0.00000 0.00000 0.00077 0.00077 1.51556 A22 2.13739 0.00000 0.00000 0.00042 0.00042 2.13781 A23 1.90943 0.00000 0.00000 0.00015 0.00015 1.90958 A24 1.51503 0.00000 0.00000 0.00010 0.00010 1.51512 A25 0.93491 -0.00001 0.00000 0.00002 0.00002 0.93493 A26 1.03750 0.00000 0.00000 0.00029 0.00029 1.03779 A27 0.77039 0.00000 0.00000 0.00005 0.00005 0.77044 A28 1.03749 0.00000 0.00000 0.00025 0.00025 1.03774 A29 0.95623 0.00000 0.00000 0.00057 0.00057 0.95680 A30 0.77035 0.00000 0.00000 0.00016 0.00016 0.77051 A31 2.07728 -0.00001 0.00000 -0.00042 -0.00042 2.07685 A32 2.07446 0.00002 0.00000 0.00057 0.00057 2.07503 A33 2.22234 0.00000 0.00000 -0.00015 -0.00015 2.22218 A34 1.98645 0.00000 0.00000 0.00006 0.00006 1.98651 A35 2.28760 0.00000 0.00000 0.00020 0.00020 2.28781 A36 1.51964 0.00000 0.00000 0.00031 0.00031 1.51996 A37 1.49305 -0.00001 0.00000 0.00003 0.00003 1.49308 A38 1.43603 -0.00001 0.00000 -0.00050 -0.00050 1.43553 A39 2.14117 -0.00001 0.00000 -0.00038 -0.00038 2.14079 A40 0.85178 -0.00001 0.00000 -0.00014 -0.00014 0.85163 A41 0.85924 0.00000 0.00000 0.00018 0.00018 0.85942 A42 0.76075 0.00000 0.00000 0.00004 0.00004 0.76079 A43 0.76074 0.00000 0.00000 0.00006 0.00006 0.76081 A44 0.85185 0.00000 0.00000 -0.00024 -0.00024 0.85161 A45 1.51935 0.00000 0.00000 0.00108 0.00108 1.52043 A46 1.43643 -0.00001 0.00000 -0.00140 -0.00140 1.43503 A47 2.22221 0.00000 0.00000 0.00029 0.00029 2.22250 A48 0.85927 0.00000 0.00000 0.00012 0.00012 0.85939 A49 1.49340 -0.00001 0.00000 -0.00056 -0.00056 1.49284 A50 2.14135 0.00000 0.00000 -0.00077 -0.00077 2.14058 A51 2.28772 0.00000 0.00000 0.00016 0.00016 2.28788 A52 1.98629 0.00000 0.00000 0.00021 0.00021 1.98650 A53 2.07749 -0.00002 0.00000 -0.00076 -0.00076 2.07673 A54 2.07439 0.00001 0.00000 0.00059 0.00059 2.07498 A55 0.93493 -0.00001 0.00000 -0.00002 -0.00002 0.93491 A56 1.03751 0.00000 0.00000 0.00026 0.00026 1.03777 A57 1.67953 -0.00001 0.00000 -0.00028 -0.00028 1.67926 A58 1.90923 0.00000 0.00000 0.00084 0.00084 1.91007 A59 0.77042 0.00000 0.00000 -0.00001 -0.00001 0.77040 A60 1.03753 0.00000 0.00000 0.00017 0.00017 1.03770 A61 0.95624 0.00000 0.00000 0.00055 0.00055 0.95678 A62 1.86634 0.00000 0.00000 0.00006 0.00006 1.86640 A63 1.51475 0.00000 0.00000 0.00096 0.00096 1.51570 A64 0.77036 0.00000 0.00000 0.00013 0.00013 0.77049 A65 2.13736 0.00000 0.00000 0.00057 0.00057 2.13793 A66 1.67938 -0.00001 0.00000 0.00004 0.00004 1.67942 A67 1.90941 0.00000 0.00000 0.00029 0.00029 1.90970 A68 1.86631 -0.00001 0.00000 0.00007 0.00007 1.86638 A69 1.51498 0.00001 0.00000 0.00028 0.00028 1.51526 A70 2.10306 -0.00001 0.00000 0.00004 0.00004 2.10310 A71 2.06284 0.00001 0.00000 0.00003 0.00003 2.06287 A72 2.06281 0.00001 0.00000 0.00003 0.00003 2.06284 A73 0.85176 -0.00001 0.00000 -0.00010 -0.00010 0.85167 A74 0.85922 0.00000 0.00000 0.00022 0.00022 0.85945 A75 2.28756 0.00000 0.00000 0.00034 0.00034 2.28790 A76 0.76075 0.00000 0.00000 0.00004 0.00004 0.76080 A77 2.22227 0.00000 0.00000 0.00002 0.00002 2.22229 A78 1.51962 0.00000 0.00000 0.00039 0.00039 1.52001 A79 1.43604 -0.00001 0.00000 -0.00053 -0.00053 1.43551 A80 1.49302 0.00000 0.00000 0.00012 0.00012 1.49314 A81 2.14118 -0.00001 0.00000 -0.00042 -0.00042 2.14076 A82 2.07729 -0.00001 0.00000 -0.00047 -0.00047 2.07682 A83 2.07450 0.00002 0.00000 0.00048 0.00048 2.07498 A84 1.98644 0.00000 0.00000 0.00007 0.00007 1.98651 D1 -3.10308 0.00000 0.00000 0.00053 0.00053 -3.10255 D2 -0.31630 0.00000 0.00000 0.00091 0.00091 -0.31539 D3 -2.33998 0.00000 0.00000 0.00063 0.00063 -2.33935 D4 -1.98430 0.00000 0.00000 0.00070 0.00070 -1.98360 D5 0.62500 0.00000 0.00000 0.00031 0.00031 0.62531 D6 -2.87141 0.00000 0.00000 0.00069 0.00069 -2.87072 D7 1.38810 0.00000 0.00000 0.00041 0.00041 1.38851 D8 1.74378 0.00000 0.00000 0.00048 0.00048 1.74426 D9 -1.17551 0.00000 0.00000 0.00149 0.00149 -1.17403 D10 1.61126 0.00000 0.00000 0.00187 0.00187 1.61313 D11 -0.41241 0.00000 0.00000 0.00158 0.00158 -0.41083 D12 -0.05674 -0.00001 0.00000 0.00166 0.00166 -0.05508 D13 2.55061 -0.00001 0.00000 -0.00119 -0.00119 2.54942 D14 3.00957 -0.00001 0.00000 -0.00131 -0.00131 3.00826 D15 2.15639 -0.00001 0.00000 -0.00161 -0.00161 2.15479 D16 -1.98293 -0.00001 0.00000 -0.00141 -0.00141 -1.98434 D17 3.09874 0.00000 0.00000 0.00117 0.00117 3.09991 D18 -2.72550 0.00000 0.00000 0.00106 0.00106 -2.72443 D19 2.70452 0.00000 0.00000 0.00076 0.00076 2.70528 D20 -1.43481 0.00000 0.00000 0.00096 0.00096 -1.43385 D21 2.07054 0.00000 0.00000 0.00099 0.00099 2.07152 D22 2.52949 0.00000 0.00000 0.00087 0.00087 2.53036 D23 1.67632 0.00000 0.00000 0.00057 0.00057 1.67689 D24 -2.46301 0.00000 0.00000 0.00077 0.00077 -2.46224 D25 2.03001 0.00000 0.00000 -0.00120 -0.00120 2.02880 D26 3.10268 0.00000 0.00000 0.00010 0.00010 3.10279 D27 -0.62532 0.00000 0.00000 0.00051 0.00051 -0.62481 D28 1.17481 0.00000 0.00000 0.00019 0.00019 1.17500 D29 0.31590 0.00000 0.00000 -0.00028 -0.00028 0.31562 D30 2.87109 0.00000 0.00000 0.00012 0.00012 2.87121 D31 -1.61197 0.00000 0.00000 -0.00020 -0.00020 -1.61217 D32 2.33945 0.00000 0.00000 0.00047 0.00047 2.33991 D33 -1.38856 0.00000 0.00000 0.00087 0.00087 -1.38768 D34 0.41157 0.00000 0.00000 0.00055 0.00055 0.41213 D35 1.98361 0.00000 0.00000 0.00076 0.00076 1.98438 D36 -1.74439 0.00001 0.00000 0.00117 0.00117 -1.74322 D37 0.05574 0.00001 0.00000 0.00085 0.00085 0.05659 D38 2.70451 0.00000 0.00000 0.00079 0.00079 2.70530 D39 1.67628 0.00000 0.00000 0.00064 0.00064 1.67693 D40 2.15642 -0.00002 0.00000 -0.00161 -0.00161 2.15480 D41 -1.43480 0.00000 0.00000 0.00092 0.00092 -1.43388 D42 -2.46303 0.00000 0.00000 0.00078 0.00078 -2.46225 D43 -1.98290 -0.00001 0.00000 -0.00148 -0.00148 -1.98438 D44 3.09873 0.00000 0.00000 0.00122 0.00122 3.09994 D45 2.07050 0.00000 0.00000 0.00107 0.00107 2.07157 D46 2.55063 -0.00001 0.00000 -0.00118 -0.00118 2.54945 D47 -2.72553 0.00000 0.00000 0.00115 0.00115 -2.72437 D48 2.52943 0.00000 0.00000 0.00101 0.00101 2.53044 D49 3.00956 -0.00001 0.00000 -0.00125 -0.00125 3.00832 D50 0.90215 0.00000 0.00000 0.00129 0.00129 0.90343 D51 -2.41987 0.00000 0.00000 0.00036 0.00036 -2.41951 D52 2.41986 0.00000 0.00000 -0.00046 -0.00046 2.41939 D53 -3.14135 0.00000 0.00000 -0.00077 -0.00077 3.14107 D54 -1.69839 0.00001 0.00000 0.00150 0.00150 -1.69689 D55 3.14133 0.00000 0.00000 0.00068 0.00068 -3.14117 D56 -2.41988 0.00000 0.00000 0.00038 0.00038 -2.41950 D57 3.14130 0.00000 0.00000 0.00073 0.00073 -3.14115 D58 1.69784 0.00000 0.00000 -0.00009 -0.00009 1.69775 D59 2.41982 0.00000 0.00000 -0.00040 -0.00040 2.41943 D60 -2.70479 0.00000 0.00000 -0.00024 -0.00024 -2.70503 D61 -1.67648 0.00000 0.00000 -0.00025 -0.00025 -1.67673 D62 -2.15555 0.00001 0.00000 -0.00029 -0.00029 -2.15584 D63 1.43451 0.00000 0.00000 -0.00035 -0.00035 1.43416 D64 2.46282 0.00000 0.00000 -0.00035 -0.00035 2.46247 D65 1.98375 0.00000 0.00000 -0.00039 -0.00039 1.98335 D66 -3.09938 0.00000 0.00000 0.00045 0.00045 -3.09893 D67 -2.07107 0.00000 0.00000 0.00045 0.00045 -2.07062 D68 -2.55014 0.00000 0.00000 0.00041 0.00041 -2.54974 D69 2.72479 0.00000 0.00000 0.00067 0.00067 2.72546 D70 -2.53008 0.00000 0.00000 0.00066 0.00066 -2.52942 D71 -3.00916 0.00001 0.00000 0.00063 0.00063 -3.00853 D72 -2.55019 0.00000 0.00000 0.00051 0.00051 -2.54968 D73 -3.00922 0.00000 0.00000 0.00075 0.00075 -3.00846 D74 -2.15560 0.00001 0.00000 -0.00020 -0.00020 -2.15580 D75 1.98370 0.00000 0.00000 -0.00035 -0.00035 1.98335 D76 -3.09941 0.00000 0.00000 0.00052 0.00052 -3.09889 D77 2.72475 0.00000 0.00000 0.00077 0.00077 2.72552 D78 -2.70482 0.00000 0.00000 -0.00019 -0.00019 -2.70500 D79 1.43448 0.00000 0.00000 -0.00034 -0.00034 1.43414 D80 -2.07112 0.00000 0.00000 0.00056 0.00056 -2.07056 D81 -2.53015 0.00000 0.00000 0.00080 0.00080 -2.52934 D82 -1.67653 0.00000 0.00000 -0.00015 -0.00015 -1.67668 D83 2.46277 0.00000 0.00000 -0.00030 -0.00030 2.46247 D84 2.02946 0.00000 0.00000 0.00011 0.00011 2.02957 D85 0.90265 0.00001 0.00000 0.00007 0.00007 0.90272 D86 -0.41239 0.00000 0.00000 0.00156 0.00156 -0.41083 D87 -0.05668 -0.00001 0.00000 0.00157 0.00157 -0.05512 D88 -1.17556 0.00000 0.00000 0.00163 0.00163 -1.17393 D89 1.61128 0.00000 0.00000 0.00195 0.00195 1.61323 D90 -2.33992 0.00000 0.00000 0.00043 0.00043 -2.33949 D91 -1.98421 0.00000 0.00000 0.00043 0.00043 -1.98378 D92 -3.10309 0.00000 0.00000 0.00049 0.00049 -3.10259 D93 -0.31625 0.00000 0.00000 0.00081 0.00081 -0.31544 D94 1.38817 0.00000 0.00000 0.00028 0.00028 1.38845 D95 1.74388 -0.00001 0.00000 0.00028 0.00028 1.74416 D96 0.62500 0.00000 0.00000 0.00034 0.00034 0.62535 D97 -2.87134 0.00000 0.00000 0.00066 0.00066 -2.87068 D98 0.41158 0.00000 0.00000 0.00054 0.00054 0.41212 D99 2.33937 0.00000 0.00000 0.00068 0.00068 2.34005 D100 -1.38856 0.00000 0.00000 0.00086 0.00086 -1.38770 D101 0.05573 0.00001 0.00000 0.00088 0.00088 0.05661 D102 1.98352 0.00000 0.00000 0.00102 0.00102 1.98453 D103 -1.74441 0.00001 0.00000 0.00120 0.00120 -1.74321 D104 1.17488 0.00000 0.00000 0.00001 0.00001 1.17489 D105 3.10267 0.00000 0.00000 0.00015 0.00015 3.10282 D106 -0.62525 0.00000 0.00000 0.00033 0.00033 -0.62492 D107 -1.61196 0.00000 0.00000 -0.00030 -0.00030 -1.61227 D108 0.31582 0.00000 0.00000 -0.00016 -0.00016 0.31566 D109 2.87109 0.00000 0.00000 0.00002 0.00002 2.87110 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003099 0.001800 NO RMS Displacement 0.000463 0.001200 YES Predicted change in Energy=-1.946373D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.789142 -2.517364 1.207949 2 1 0 1.007300 -2.000185 2.125934 3 1 0 0.863994 -3.586260 1.283882 4 6 0 1.102878 -1.906722 0.000098 5 6 0 0.792872 -2.525613 -1.204485 6 1 0 1.272789 -0.844375 -0.003297 7 1 0 1.014039 -2.014883 -2.125357 8 1 0 0.867473 -3.595038 -1.272803 9 6 0 -1.229324 -2.431766 1.204542 10 1 0 -1.450422 -2.942990 2.125158 11 1 0 -1.304291 -1.362391 1.273354 12 6 0 -1.539437 -3.050192 -0.000298 13 6 0 -1.225595 -2.439036 -1.207860 14 1 0 -1.709482 -4.112516 0.002621 15 1 0 -1.444004 -2.955630 -2.126119 16 1 0 -1.299958 -1.370054 -1.283225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075994 0.000000 3 H 1.074201 1.801450 0.000000 4 C 1.389323 2.130035 2.127443 0.000000 5 C 2.412452 3.378424 2.705919 1.389299 0.000000 6 H 2.121303 2.437213 3.056448 1.075855 2.121258 7 H 3.378461 4.251322 3.756946 2.130059 1.075995 8 H 2.705855 3.756931 2.556703 2.127464 1.074198 9 C 2.020283 2.457176 2.391889 2.676850 3.146665 10 H 2.457250 2.632352 2.545204 3.479809 4.036470 11 H 2.391799 2.545019 3.105988 2.777038 3.448314 12 C 2.676948 3.479835 2.777224 2.879124 2.676736 13 C 3.146655 4.036409 3.448374 2.676623 2.020325 14 H 3.200071 4.043675 2.922560 3.574200 3.199553 15 H 4.036710 5.000172 4.165652 3.479600 2.457221 16 H 3.447696 4.164477 4.022971 2.776428 2.391956 6 7 8 9 10 6 H 0.000000 7 H 2.437248 0.000000 8 H 3.056481 1.801449 0.000000 9 C 3.199884 4.036669 3.447753 0.000000 10 H 4.043561 5.000182 4.164606 1.075996 0.000000 11 H 2.922246 4.165529 4.022958 1.074206 1.801449 12 C 3.574109 3.479652 2.776571 1.389339 2.130019 13 C 3.199350 2.457166 2.391964 2.412417 3.378391 14 H 4.424333 4.043009 2.921505 2.121341 2.437225 15 H 4.042862 2.631915 2.545568 3.378435 4.251300 16 H 2.921229 2.545500 3.106191 2.705773 3.756839 11 12 13 14 15 11 H 0.000000 12 C 2.127477 0.000000 13 C 2.705880 1.389322 0.000000 14 H 3.056490 1.075852 2.121308 0.000000 15 H 3.756907 2.130061 1.075997 2.437293 0.000000 16 H 2.556595 2.127467 1.074212 3.056503 1.801463 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976976 1.206311 -0.256575 2 1 0 -1.300899 2.125632 0.199150 3 1 0 -0.822727 1.278681 -1.317177 4 6 0 -1.412524 -0.000032 0.277515 5 6 0 -0.976990 -1.206141 -0.257053 6 1 0 -1.804593 -0.000253 1.279386 7 1 0 -1.301052 -2.125690 0.198115 8 1 0 -0.822272 -1.278022 -1.317618 9 6 0 0.977054 1.206204 0.256566 10 1 0 1.301154 2.125495 -0.199099 11 1 0 0.822702 1.278579 1.317158 12 6 0 1.412593 -0.000160 -0.277524 13 6 0 0.976831 -1.206213 0.257046 14 1 0 1.804789 -0.000415 -1.279342 15 1 0 1.300876 -2.125805 -0.198053 16 1 0 0.822086 -1.278015 1.317626 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905435 4.0338262 2.4715881 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7580763319 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619322374 A.U. after 13 cycles Convg = 0.7429D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001303 0.000035208 -0.000020523 2 1 -0.000012047 -0.000012899 0.000014864 3 1 0.000023992 -0.000024661 -0.000016177 4 6 -0.000020838 -0.000074437 0.000000460 5 6 0.000008666 0.000055402 0.000014919 6 1 -0.000000730 -0.000006325 0.000000789 7 1 -0.000012685 -0.000008654 -0.000011567 8 1 0.000029931 -0.000022767 0.000018520 9 6 -0.000015012 -0.000047978 -0.000017867 10 1 0.000017993 0.000015021 0.000018273 11 1 -0.000029032 0.000018979 -0.000019667 12 6 0.000047500 0.000103754 -0.000006039 13 6 -0.000031807 -0.000060220 0.000020349 14 1 0.000002527 0.000006566 0.000000906 15 1 0.000017298 0.000010887 -0.000013384 16 1 -0.000027059 0.000012121 0.000016145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103754 RMS 0.000029000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023195 RMS 0.000006143 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02297 0.00039 0.00574 0.00661 0.00756 Eigenvalues --- 0.00787 0.00868 0.00953 0.01079 0.01189 Eigenvalues --- 0.01222 0.01238 0.01245 0.01335 0.01491 Eigenvalues --- 0.01497 0.01544 0.01861 0.01948 0.02258 Eigenvalues --- 0.03080 0.03383 0.03574 0.04484 0.05521 Eigenvalues --- 0.06023 0.06053 0.07291 0.18584 0.23504 Eigenvalues --- 0.23698 0.26582 0.26620 0.28309 0.28662 Eigenvalues --- 0.29044 0.31568 0.31857 0.31949 0.33819 Eigenvalues --- 0.39040 0.39086 Eigenvectors required to have negative eigenvalues: R4 R21 R8 R5 R24 1 -0.30940 0.30616 -0.19697 -0.19513 0.19311 R22 R6 R9 R26 R23 1 0.18969 -0.13604 -0.12931 0.12365 0.12279 RFO step: Lambda0=7.980043484D-10 Lambda=-2.12357304D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014915 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00000 0.00000 0.00000 0.00000 2.03334 R2 2.02994 0.00001 0.00000 0.00009 0.00009 2.03004 R3 2.62544 -0.00001 0.00000 -0.00011 -0.00011 2.62533 R4 3.81778 0.00000 0.00000 0.00021 0.00021 3.81800 R5 4.64353 0.00000 0.00000 -0.00041 -0.00041 4.64312 R6 4.51984 0.00001 0.00000 0.00087 0.00087 4.52071 R7 5.05870 -0.00001 0.00000 -0.00022 -0.00022 5.05848 R8 4.64339 0.00000 0.00000 -0.00026 -0.00026 4.64313 R9 4.52001 0.00001 0.00000 0.00074 0.00074 4.52076 R10 5.24819 0.00000 0.00000 0.00014 0.00014 5.24833 R11 2.62539 -0.00001 0.00000 -0.00009 -0.00009 2.62530 R12 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R13 5.05851 -0.00001 0.00000 -0.00001 -0.00001 5.05850 R14 5.24784 0.00000 0.00000 0.00045 0.00045 5.24829 R15 5.44076 -0.00002 0.00000 -0.00036 -0.00036 5.44040 R16 5.05808 -0.00001 0.00000 0.00001 0.00001 5.05809 R17 5.24669 0.00000 0.00000 0.00042 0.00042 5.24710 R18 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R19 2.02994 0.00001 0.00000 0.00010 0.00010 2.03004 R20 5.05830 -0.00001 0.00000 -0.00025 -0.00025 5.05805 R21 3.81786 0.00001 0.00000 0.00014 0.00014 3.81800 R22 4.64348 0.00000 0.00000 -0.00036 -0.00036 4.64312 R23 4.52014 0.00001 0.00000 0.00070 0.00070 4.52085 R24 4.64337 0.00000 0.00000 -0.00025 -0.00025 4.64312 R25 5.24696 0.00000 0.00000 0.00017 0.00017 5.24713 R26 4.52016 0.00001 0.00000 0.00076 0.00076 4.52092 R27 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R28 2.02996 0.00000 0.00000 0.00008 0.00008 2.03003 R29 2.62547 -0.00002 0.00000 -0.00015 -0.00015 2.62532 R30 2.62544 -0.00002 0.00000 -0.00015 -0.00015 2.62529 R31 2.03307 -0.00001 0.00000 0.00000 0.00000 2.03306 R32 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R33 2.02997 0.00000 0.00000 0.00007 0.00007 2.03003 A1 1.98651 0.00000 0.00000 0.00001 0.00001 1.98653 A2 2.07678 0.00001 0.00000 0.00025 0.00025 2.07703 A3 1.52037 -0.00001 0.00000 -0.00042 -0.00042 1.51995 A4 1.49274 0.00000 0.00000 -0.00006 -0.00006 1.49268 A5 2.28777 0.00000 0.00000 -0.00026 -0.00026 2.28751 A6 2.07496 -0.00001 0.00000 -0.00024 -0.00024 2.07472 A7 1.43515 0.00001 0.00000 0.00037 0.00037 1.43551 A8 2.14071 0.00000 0.00000 0.00023 0.00023 2.14094 A9 2.22239 0.00000 0.00000 0.00002 0.00002 2.22241 A10 0.76080 0.00000 0.00000 -0.00001 -0.00001 0.76080 A11 0.85157 0.00000 0.00000 0.00011 0.00011 0.85168 A12 0.85940 -0.00001 0.00000 -0.00012 -0.00012 0.85927 A13 2.10320 0.00001 0.00000 0.00001 0.00001 2.10321 A14 2.06282 0.00000 0.00000 -0.00002 -0.00002 2.06281 A15 1.67950 0.00000 0.00000 0.00004 0.00004 1.67954 A16 1.86646 0.00000 0.00000 -0.00006 -0.00006 1.86639 A17 2.06279 0.00000 0.00000 -0.00001 -0.00001 2.06278 A18 1.67935 0.00000 0.00000 0.00003 0.00003 1.67937 A19 1.86652 0.00000 0.00000 -0.00009 -0.00009 1.86643 A20 1.90996 0.00000 0.00000 -0.00017 -0.00017 1.90979 A21 1.51556 0.00000 0.00000 -0.00016 -0.00016 1.51540 A22 2.13781 0.00000 0.00000 -0.00017 -0.00017 2.13764 A23 1.90958 0.00000 0.00000 -0.00015 -0.00015 1.90943 A24 1.51512 0.00000 0.00000 -0.00013 -0.00013 1.51499 A25 0.93493 0.00000 0.00000 -0.00002 -0.00002 0.93492 A26 1.03779 -0.00001 0.00000 -0.00014 -0.00014 1.03765 A27 0.77044 0.00000 0.00000 -0.00008 -0.00008 0.77036 A28 1.03774 -0.00001 0.00000 -0.00014 -0.00014 1.03760 A29 0.95680 -0.00001 0.00000 -0.00027 -0.00027 0.95653 A30 0.77051 0.00000 0.00000 -0.00008 -0.00008 0.77043 A31 2.07685 0.00001 0.00000 0.00026 0.00026 2.07712 A32 2.07503 -0.00001 0.00000 -0.00034 -0.00034 2.07469 A33 2.22218 0.00000 0.00000 0.00004 0.00004 2.22222 A34 1.98651 0.00000 0.00000 0.00003 0.00003 1.98654 A35 2.28781 -0.00001 0.00000 -0.00021 -0.00021 2.28759 A36 1.51996 -0.00001 0.00000 -0.00037 -0.00037 1.51959 A37 1.49308 0.00000 0.00000 -0.00003 -0.00003 1.49305 A38 1.43553 0.00001 0.00000 0.00044 0.00044 1.43596 A39 2.14079 0.00000 0.00000 0.00030 0.00030 2.14109 A40 0.85163 0.00000 0.00000 0.00011 0.00011 0.85174 A41 0.85942 -0.00001 0.00000 -0.00011 -0.00011 0.85931 A42 0.76079 0.00000 0.00000 -0.00001 -0.00001 0.76079 A43 0.76081 0.00000 0.00000 -0.00001 -0.00001 0.76079 A44 0.85161 0.00000 0.00000 0.00006 0.00006 0.85167 A45 1.52043 -0.00001 0.00000 -0.00049 -0.00049 1.51994 A46 1.43503 0.00001 0.00000 0.00045 0.00045 1.43548 A47 2.22250 0.00000 0.00000 -0.00010 -0.00010 2.22240 A48 0.85939 0.00000 0.00000 -0.00012 -0.00012 0.85927 A49 1.49284 0.00000 0.00000 -0.00016 -0.00016 1.49268 A50 2.14058 0.00001 0.00000 0.00032 0.00032 2.14091 A51 2.28788 0.00000 0.00000 -0.00038 -0.00038 2.28750 A52 1.98650 0.00000 0.00000 0.00003 0.00003 1.98652 A53 2.07673 0.00001 0.00000 0.00033 0.00033 2.07706 A54 2.07498 -0.00001 0.00000 -0.00027 -0.00027 2.07471 A55 0.93491 0.00000 0.00000 0.00001 0.00001 0.93492 A56 1.03777 0.00000 0.00000 -0.00013 -0.00013 1.03764 A57 1.67926 0.00001 0.00000 0.00014 0.00014 1.67940 A58 1.91007 0.00000 0.00000 -0.00027 -0.00027 1.90980 A59 0.77040 0.00000 0.00000 -0.00004 -0.00004 0.77036 A60 1.03770 0.00000 0.00000 -0.00009 -0.00009 1.03760 A61 0.95678 -0.00001 0.00000 -0.00027 -0.00027 0.95651 A62 1.86640 0.00000 0.00000 0.00004 0.00004 1.86644 A63 1.51570 -0.00001 0.00000 -0.00029 -0.00029 1.51541 A64 0.77049 0.00000 0.00000 -0.00006 -0.00006 0.77043 A65 2.13793 0.00000 0.00000 -0.00028 -0.00028 2.13766 A66 1.67942 0.00000 0.00000 0.00014 0.00014 1.67956 A67 1.90970 0.00000 0.00000 -0.00025 -0.00025 1.90945 A68 1.86638 0.00000 0.00000 0.00002 0.00002 1.86639 A69 1.51526 0.00000 0.00000 -0.00026 -0.00026 1.51500 A70 2.10310 0.00001 0.00000 0.00013 0.00013 2.10324 A71 2.06287 -0.00001 0.00000 -0.00007 -0.00007 2.06280 A72 2.06284 -0.00001 0.00000 -0.00007 -0.00007 2.06277 A73 0.85167 0.00000 0.00000 0.00007 0.00007 0.85173 A74 0.85945 -0.00001 0.00000 -0.00015 -0.00015 0.85930 A75 2.28790 -0.00001 0.00000 -0.00030 -0.00030 2.28759 A76 0.76080 0.00000 0.00000 -0.00001 -0.00001 0.76079 A77 2.22229 0.00000 0.00000 -0.00009 -0.00009 2.22221 A78 1.52001 -0.00001 0.00000 -0.00042 -0.00042 1.51959 A79 1.43551 0.00001 0.00000 0.00041 0.00041 1.43592 A80 1.49314 0.00000 0.00000 -0.00007 -0.00007 1.49306 A81 2.14076 0.00000 0.00000 0.00027 0.00027 2.14104 A82 2.07682 0.00001 0.00000 0.00031 0.00031 2.07714 A83 2.07498 -0.00001 0.00000 -0.00027 -0.00027 2.07471 A84 1.98651 0.00000 0.00000 0.00002 0.00002 1.98653 D1 -3.10255 0.00000 0.00000 0.00016 0.00016 -3.10239 D2 -0.31539 0.00000 0.00000 0.00008 0.00008 -0.31531 D3 -2.33935 0.00000 0.00000 0.00024 0.00024 -2.33911 D4 -1.98360 0.00001 0.00000 0.00028 0.00028 -1.98332 D5 0.62531 0.00000 0.00000 0.00012 0.00012 0.62543 D6 -2.87072 0.00000 0.00000 0.00003 0.00003 -2.87068 D7 1.38851 0.00000 0.00000 0.00019 0.00019 1.38871 D8 1.74426 0.00001 0.00000 0.00024 0.00024 1.74450 D9 -1.17403 0.00000 0.00000 -0.00022 -0.00022 -1.17424 D10 1.61313 0.00000 0.00000 -0.00030 -0.00030 1.61283 D11 -0.41083 0.00000 0.00000 -0.00014 -0.00014 -0.41096 D12 -0.05508 0.00000 0.00000 -0.00009 -0.00009 -0.05517 D13 2.54942 0.00001 0.00000 0.00022 0.00022 2.54964 D14 3.00826 0.00001 0.00000 0.00030 0.00030 3.00856 D15 2.15479 0.00001 0.00000 0.00020 0.00020 2.15499 D16 -1.98434 0.00000 0.00000 0.00009 0.00009 -1.98425 D17 3.09991 0.00000 0.00000 -0.00004 -0.00004 3.09987 D18 -2.72443 0.00001 0.00000 0.00005 0.00005 -2.72439 D19 2.70528 0.00001 0.00000 -0.00006 -0.00006 2.70522 D20 -1.43385 0.00000 0.00000 -0.00017 -0.00017 -1.43402 D21 2.07152 0.00000 0.00000 -0.00003 -0.00003 2.07149 D22 2.53036 0.00000 0.00000 0.00005 0.00005 2.53041 D23 1.67689 0.00000 0.00000 -0.00005 -0.00005 1.67684 D24 -2.46224 0.00000 0.00000 -0.00016 -0.00016 -2.46240 D25 2.02880 0.00000 0.00000 0.00012 0.00012 2.02892 D26 3.10279 0.00000 0.00000 -0.00009 -0.00009 3.10270 D27 -0.62481 0.00000 0.00000 -0.00017 -0.00017 -0.62498 D28 1.17500 0.00000 0.00000 0.00018 0.00018 1.17518 D29 0.31562 0.00000 0.00000 0.00000 0.00000 0.31562 D30 2.87121 0.00000 0.00000 -0.00009 -0.00009 2.87112 D31 -1.61217 0.00000 0.00000 0.00026 0.00026 -1.61190 D32 2.33991 0.00000 0.00000 -0.00020 -0.00020 2.33971 D33 -1.38768 0.00000 0.00000 -0.00029 -0.00029 -1.38797 D34 0.41213 -0.00001 0.00000 0.00007 0.00007 0.41219 D35 1.98438 -0.00001 0.00000 -0.00025 -0.00025 1.98413 D36 -1.74322 -0.00001 0.00000 -0.00034 -0.00034 -1.74356 D37 0.05659 -0.00001 0.00000 0.00002 0.00002 0.05660 D38 2.70530 0.00000 0.00000 -0.00008 -0.00008 2.70522 D39 1.67693 0.00000 0.00000 -0.00009 -0.00009 1.67683 D40 2.15480 0.00001 0.00000 0.00020 0.00020 2.15501 D41 -1.43388 0.00000 0.00000 -0.00014 -0.00014 -1.43403 D42 -2.46225 0.00000 0.00000 -0.00016 -0.00016 -2.46241 D43 -1.98438 0.00001 0.00000 0.00014 0.00014 -1.98423 D44 3.09994 0.00000 0.00000 -0.00007 -0.00007 3.09987 D45 2.07157 0.00000 0.00000 -0.00008 -0.00008 2.07149 D46 2.54945 0.00001 0.00000 0.00021 0.00021 2.54966 D47 -2.72437 0.00000 0.00000 -0.00002 -0.00002 -2.72439 D48 2.53044 0.00000 0.00000 -0.00003 -0.00003 2.53041 D49 3.00832 0.00001 0.00000 0.00026 0.00026 3.00858 D50 0.90343 0.00000 0.00000 -0.00026 -0.00026 0.90317 D51 -2.41951 0.00000 0.00000 -0.00016 -0.00016 -2.41967 D52 2.41939 0.00001 0.00000 0.00021 0.00021 2.41960 D53 3.14107 0.00000 0.00000 0.00003 0.00003 3.14110 D54 -1.69689 -0.00001 0.00000 -0.00035 -0.00035 -1.69724 D55 -3.14117 0.00000 0.00000 0.00002 0.00002 -3.14116 D56 -2.41950 0.00000 0.00000 -0.00016 -0.00016 -2.41966 D57 -3.14115 0.00000 0.00000 -0.00003 -0.00003 -3.14118 D58 1.69775 0.00001 0.00000 0.00034 0.00034 1.69809 D59 2.41943 0.00001 0.00000 0.00016 0.00016 2.41959 D60 -2.70503 0.00000 0.00000 0.00010 0.00010 -2.70493 D61 -1.67673 0.00000 0.00000 0.00013 0.00013 -1.67660 D62 -2.15584 -0.00001 0.00000 -0.00015 -0.00015 -2.15600 D63 1.43416 0.00000 0.00000 0.00016 0.00016 1.43432 D64 2.46247 0.00000 0.00000 0.00018 0.00018 2.46265 D65 1.98335 -0.00001 0.00000 -0.00010 -0.00010 1.98325 D66 -3.09893 0.00000 0.00000 0.00004 0.00004 -3.09889 D67 -2.07062 0.00000 0.00000 0.00006 0.00006 -2.07056 D68 -2.54974 -0.00001 0.00000 -0.00022 -0.00022 -2.54996 D69 2.72546 -0.00001 0.00000 -0.00002 -0.00002 2.72545 D70 -2.52942 0.00000 0.00000 0.00001 0.00001 -2.52941 D71 -3.00853 -0.00001 0.00000 -0.00027 -0.00027 -3.00880 D72 -2.54968 -0.00001 0.00000 -0.00027 -0.00027 -2.54995 D73 -3.00846 -0.00001 0.00000 -0.00033 -0.00033 -3.00880 D74 -2.15580 -0.00001 0.00000 -0.00020 -0.00020 -2.15600 D75 1.98335 0.00000 0.00000 -0.00010 -0.00010 1.98325 D76 -3.09889 0.00000 0.00000 -0.00001 -0.00001 -3.09890 D77 2.72552 -0.00001 0.00000 -0.00007 -0.00007 2.72544 D78 -2.70500 -0.00001 0.00000 0.00006 0.00006 -2.70494 D79 1.43414 0.00000 0.00000 0.00016 0.00016 1.43431 D80 -2.07056 0.00000 0.00000 -0.00001 -0.00001 -2.07058 D81 -2.52934 0.00000 0.00000 -0.00008 -0.00008 -2.52942 D82 -1.67668 0.00000 0.00000 0.00006 0.00006 -1.67662 D83 2.46247 0.00000 0.00000 0.00016 0.00016 2.46263 D84 2.02957 0.00000 0.00000 0.00016 0.00016 2.02973 D85 0.90272 0.00000 0.00000 -0.00023 -0.00023 0.90249 D86 -0.41083 0.00000 0.00000 -0.00011 -0.00011 -0.41094 D87 -0.05512 0.00001 0.00000 -0.00002 -0.00002 -0.05514 D88 -1.17393 0.00000 0.00000 -0.00031 -0.00031 -1.17423 D89 1.61323 0.00000 0.00000 -0.00035 -0.00035 1.61288 D90 -2.33949 0.00000 0.00000 0.00039 0.00039 -2.33910 D91 -1.98378 0.00001 0.00000 0.00048 0.00048 -1.98330 D92 -3.10259 0.00000 0.00000 0.00020 0.00020 -3.10240 D93 -0.31544 0.00000 0.00000 0.00015 0.00015 -0.31529 D94 1.38845 0.00000 0.00000 0.00023 0.00023 1.38868 D95 1.74416 0.00001 0.00000 0.00032 0.00032 1.74448 D96 0.62535 0.00000 0.00000 0.00003 0.00003 0.62538 D97 -2.87068 0.00000 0.00000 -0.00001 -0.00001 -2.87069 D98 0.41212 -0.00001 0.00000 0.00005 0.00005 0.41217 D99 2.34005 -0.00001 0.00000 -0.00034 -0.00034 2.33970 D100 -1.38770 0.00000 0.00000 -0.00023 -0.00023 -1.38793 D101 0.05661 -0.00001 0.00000 -0.00002 -0.00002 0.05658 D102 1.98453 -0.00001 0.00000 -0.00042 -0.00042 1.98411 D103 -1.74321 -0.00001 0.00000 -0.00031 -0.00031 -1.74352 D104 1.17489 0.00000 0.00000 0.00028 0.00028 1.17517 D105 3.10282 0.00000 0.00000 -0.00012 -0.00012 3.10270 D106 -0.62492 0.00000 0.00000 -0.00001 -0.00001 -0.62493 D107 -1.61227 0.00000 0.00000 0.00032 0.00032 -1.61194 D108 0.31566 0.00000 0.00000 -0.00008 -0.00008 0.31558 D109 2.87110 0.00000 0.00000 0.00004 0.00004 2.87114 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000700 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-1.057795D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0203 -DE/DX = 0.0 ! ! R5 R(1,10) 2.4572 -DE/DX = 0.0 ! ! R6 R(1,11) 2.3918 -DE/DX = 0.0 ! ! R7 R(1,12) 2.6769 -DE/DX = 0.0 ! ! R8 R(2,9) 2.4572 -DE/DX = 0.0 ! ! R9 R(3,9) 2.3919 -DE/DX = 0.0 ! ! R10 R(3,12) 2.7772 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0759 -DE/DX = 0.0 ! ! R13 R(4,9) 2.6768 -DE/DX = 0.0 ! ! R14 R(4,11) 2.777 -DE/DX = 0.0 ! ! R15 R(4,12) 2.8791 -DE/DX = 0.0 ! ! R16 R(4,13) 2.6766 -DE/DX = 0.0 ! ! R17 R(4,16) 2.7764 -DE/DX = 0.0 ! ! R18 R(5,7) 1.076 -DE/DX = 0.0 ! ! R19 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R20 R(5,12) 2.6767 -DE/DX = 0.0 ! ! R21 R(5,13) 2.0203 -DE/DX = 0.0 ! ! R22 R(5,15) 2.4572 -DE/DX = 0.0 ! ! R23 R(5,16) 2.392 -DE/DX = 0.0 ! ! R24 R(7,13) 2.4572 -DE/DX = 0.0 ! ! R25 R(8,12) 2.7766 -DE/DX = 0.0 ! ! R26 R(8,13) 2.392 -DE/DX = 0.0 ! ! R27 R(9,10) 1.076 -DE/DX = 0.0 ! ! R28 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R29 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R30 R(12,13) 1.3893 -DE/DX = 0.0 ! ! R31 R(12,14) 1.0759 -DE/DX = 0.0 ! ! R32 R(13,15) 1.076 -DE/DX = 0.0 ! ! R33 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8187 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.9908 -DE/DX = 0.0 ! ! A3 A(2,1,10) 87.1106 -DE/DX = 0.0 ! ! A4 A(2,1,11) 85.5279 -DE/DX = 0.0 ! ! A5 A(2,1,12) 131.0796 -DE/DX = 0.0 ! ! A6 A(3,1,4) 118.8863 -DE/DX = 0.0 ! ! A7 A(3,1,10) 82.2279 -DE/DX = 0.0 ! ! A8 A(3,1,11) 122.6537 -DE/DX = 0.0 ! ! A9 A(4,1,10) 127.3337 -DE/DX = 0.0 ! ! A10 A(10,1,11) 43.5909 -DE/DX = 0.0 ! ! A11 A(10,1,12) 48.7912 -DE/DX = 0.0 ! ! A12 A(11,1,12) 49.2399 -DE/DX = 0.0 ! ! A13 A(1,4,5) 120.5046 -DE/DX = 0.0 ! ! A14 A(1,4,6) 118.1911 -DE/DX = 0.0 ! ! A15 A(1,4,13) 96.2285 -DE/DX = 0.0 ! ! A16 A(1,4,16) 106.94 -DE/DX = 0.0 ! ! A17 A(5,4,6) 118.189 -DE/DX = 0.0 ! ! A18 A(5,4,9) 96.2196 -DE/DX = 0.0 ! ! A19 A(5,4,11) 106.9438 -DE/DX = 0.0 ! ! A20 A(6,4,9) 109.4326 -DE/DX = 0.0 ! ! A21 A(6,4,11) 86.8353 -DE/DX = 0.0 ! ! A22 A(6,4,12) 122.4873 -DE/DX = 0.0 ! ! A23 A(6,4,13) 109.411 -DE/DX = 0.0 ! ! A24 A(6,4,16) 86.81 -DE/DX = 0.0 ! ! A25 A(9,4,13) 53.5678 -DE/DX = 0.0 ! ! A26 A(9,4,16) 59.4609 -DE/DX = 0.0 ! ! A27 A(11,4,12) 44.1429 -DE/DX = 0.0 ! ! A28 A(11,4,13) 59.4583 -DE/DX = 0.0 ! ! A29 A(11,4,16) 54.8207 -DE/DX = 0.0 ! ! A30 A(12,4,16) 44.1471 -DE/DX = 0.0 ! ! A31 A(4,5,7) 118.995 -DE/DX = 0.0 ! ! A32 A(4,5,8) 118.8905 -DE/DX = 0.0 ! ! A33 A(4,5,15) 127.3218 -DE/DX = 0.0 ! ! A34 A(7,5,8) 113.8187 -DE/DX = 0.0 ! ! A35 A(7,5,12) 131.0817 -DE/DX = 0.0 ! ! A36 A(7,5,15) 87.0871 -DE/DX = 0.0 ! ! A37 A(7,5,16) 85.5471 -DE/DX = 0.0 ! ! A38 A(8,5,15) 82.2497 -DE/DX = 0.0 ! ! A39 A(8,5,16) 122.6581 -DE/DX = 0.0 ! ! A40 A(12,5,15) 48.7951 -DE/DX = 0.0 ! ! A41 A(12,5,16) 49.2412 -DE/DX = 0.0 ! ! A42 A(15,5,16) 43.5902 -DE/DX = 0.0 ! ! A43 A(2,9,3) 43.5909 -DE/DX = 0.0 ! ! A44 A(2,9,4) 48.7934 -DE/DX = 0.0 ! ! A45 A(2,9,10) 87.1144 -DE/DX = 0.0 ! ! A46 A(2,9,11) 82.2212 -DE/DX = 0.0 ! ! A47 A(2,9,12) 127.3398 -DE/DX = 0.0 ! ! A48 A(3,9,4) 49.2396 -DE/DX = 0.0 ! ! A49 A(3,9,10) 85.5337 -DE/DX = 0.0 ! ! A50 A(3,9,11) 122.6463 -DE/DX = 0.0 ! ! A51 A(4,9,10) 131.0859 -DE/DX = 0.0 ! ! A52 A(10,9,11) 113.818 -DE/DX = 0.0 ! ! A53 A(10,9,12) 118.9879 -DE/DX = 0.0 ! ! A54 A(11,9,12) 118.8877 -DE/DX = 0.0 ! ! A55 A(1,12,5) 53.5663 -DE/DX = 0.0 ! ! A56 A(1,12,8) 59.46 -DE/DX = 0.0 ! ! A57 A(1,12,13) 96.2143 -DE/DX = 0.0 ! ! A58 A(1,12,14) 109.439 -DE/DX = 0.0 ! ! A59 A(3,12,4) 44.1408 -DE/DX = 0.0 ! ! A60 A(3,12,5) 59.4557 -DE/DX = 0.0 ! ! A61 A(3,12,8) 54.8197 -DE/DX = 0.0 ! ! A62 A(3,12,13) 106.9371 -DE/DX = 0.0 ! ! A63 A(3,12,14) 86.8433 -DE/DX = 0.0 ! ! A64 A(4,12,8) 44.146 -DE/DX = 0.0 ! ! A65 A(4,12,14) 122.4946 -DE/DX = 0.0 ! ! A66 A(5,12,9) 96.2236 -DE/DX = 0.0 ! ! A67 A(5,12,14) 109.4177 -DE/DX = 0.0 ! ! A68 A(8,12,9) 106.9355 -DE/DX = 0.0 ! ! A69 A(8,12,14) 86.8181 -DE/DX = 0.0 ! ! A70 A(9,12,13) 120.4989 -DE/DX = 0.0 ! ! A71 A(9,12,14) 118.1936 -DE/DX = 0.0 ! ! A72 A(13,12,14) 118.192 -DE/DX = 0.0 ! ! A73 A(4,13,7) 48.7968 -DE/DX = 0.0 ! ! A74 A(4,13,8) 49.2426 -DE/DX = 0.0 ! ! A75 A(4,13,15) 131.0868 -DE/DX = 0.0 ! ! A76 A(7,13,8) 43.5903 -DE/DX = 0.0 ! ! A77 A(7,13,12) 127.3281 -DE/DX = 0.0 ! ! A78 A(7,13,15) 87.0899 -DE/DX = 0.0 ! ! A79 A(7,13,16) 82.2484 -DE/DX = 0.0 ! ! A80 A(8,13,15) 85.5505 -DE/DX = 0.0 ! ! A81 A(8,13,16) 122.6566 -DE/DX = 0.0 ! ! A82 A(12,13,15) 118.9931 -DE/DX = 0.0 ! ! A83 A(12,13,16) 118.8877 -DE/DX = 0.0 ! ! A84 A(15,13,16) 113.8188 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.7631 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -18.0708 -DE/DX = 0.0 ! ! D3 D(2,1,4,13) -134.035 -DE/DX = 0.0 ! ! D4 D(2,1,4,16) -113.6521 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 35.8278 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -164.4799 -DE/DX = 0.0 ! ! D7 D(3,1,4,13) 79.556 -DE/DX = 0.0 ! ! D8 D(3,1,4,16) 99.9389 -DE/DX = 0.0 ! ! D9 D(10,1,4,5) -67.2669 -DE/DX = 0.0 ! ! D10 D(10,1,4,6) 92.4255 -DE/DX = 0.0 ! ! D11 D(10,1,4,13) -23.5387 -DE/DX = 0.0 ! ! D12 D(10,1,4,16) -3.1558 -DE/DX = 0.0 ! ! D13 D(2,1,12,5) 146.0709 -DE/DX = 0.0 ! ! D14 D(2,1,12,8) 172.3606 -DE/DX = 0.0 ! ! D15 D(2,1,12,13) 123.4601 -DE/DX = 0.0 ! ! D16 D(2,1,12,14) -113.6944 -DE/DX = 0.0 ! ! D17 D(10,1,12,5) 177.6117 -DE/DX = 0.0 ! ! D18 D(10,1,12,8) -156.0986 -DE/DX = 0.0 ! ! D19 D(10,1,12,13) 155.0009 -DE/DX = 0.0 ! ! D20 D(10,1,12,14) -82.1536 -DE/DX = 0.0 ! ! D21 D(11,1,12,5) 118.6894 -DE/DX = 0.0 ! ! D22 D(11,1,12,8) 144.9791 -DE/DX = 0.0 ! ! D23 D(11,1,12,13) 96.0787 -DE/DX = 0.0 ! ! D24 D(11,1,12,14) -141.0759 -DE/DX = 0.0 ! ! D25 D(1,3,9,12) 116.242 -DE/DX = 0.0 ! ! D26 D(1,4,5,7) 177.7765 -DE/DX = 0.0 ! ! D27 D(1,4,5,8) -35.799 -DE/DX = 0.0 ! ! D28 D(1,4,5,15) 67.3224 -DE/DX = 0.0 ! ! D29 D(6,4,5,7) 18.0837 -DE/DX = 0.0 ! ! D30 D(6,4,5,8) 164.5082 -DE/DX = 0.0 ! ! D31 D(6,4,5,15) -92.3703 -DE/DX = 0.0 ! ! D32 D(9,4,5,7) 134.0671 -DE/DX = 0.0 ! ! D33 D(9,4,5,8) -79.5084 -DE/DX = 0.0 ! ! D34 D(9,4,5,15) 23.6131 -DE/DX = 0.0 ! ! D35 D(11,4,5,7) 113.6964 -DE/DX = 0.0 ! ! D36 D(11,4,5,8) -99.8791 -DE/DX = 0.0 ! ! D37 D(11,4,5,15) 3.2423 -DE/DX = 0.0 ! ! D38 D(5,4,9,2) 155.0022 -DE/DX = 0.0 ! ! D39 D(5,4,9,3) 96.0808 -DE/DX = 0.0 ! ! D40 D(5,4,9,10) 123.4611 -DE/DX = 0.0 ! ! D41 D(6,4,9,2) -82.1554 -DE/DX = 0.0 ! ! D42 D(6,4,9,3) -141.0767 -DE/DX = 0.0 ! ! D43 D(6,4,9,10) -113.6964 -DE/DX = 0.0 ! ! D44 D(13,4,9,2) 177.6136 -DE/DX = 0.0 ! ! D45 D(13,4,9,3) 118.6923 -DE/DX = 0.0 ! ! D46 D(13,4,9,10) 146.0726 -DE/DX = 0.0 ! ! D47 D(16,4,9,2) -156.0951 -DE/DX = 0.0 ! ! D48 D(16,4,9,3) 144.9835 -DE/DX = 0.0 ! ! D49 D(16,4,9,10) 172.3638 -DE/DX = 0.0 ! ! D50 D(9,4,11,1) 51.763 -DE/DX = 0.0 ! ! D51 D(6,4,12,3) -138.6277 -DE/DX = 0.0 ! ! D52 D(6,4,12,8) 138.6211 -DE/DX = 0.0 ! ! D53 D(6,4,12,14) 179.97 -DE/DX = 0.0 ! ! D54 D(11,4,12,3) -97.2248 -DE/DX = 0.0 ! ! D55 D(11,4,12,8) -179.976 -DE/DX = 0.0 ! ! D56 D(11,4,12,14) -138.6272 -DE/DX = 0.0 ! ! D57 D(16,4,12,3) -179.9748 -DE/DX = 0.0 ! ! D58 D(16,4,12,8) 97.274 -DE/DX = 0.0 ! ! D59 D(16,4,12,14) 138.6228 -DE/DX = 0.0 ! ! D60 D(1,4,13,7) -154.987 -DE/DX = 0.0 ! ! D61 D(1,4,13,8) -96.0696 -DE/DX = 0.0 ! ! D62 D(1,4,13,15) -123.5207 -DE/DX = 0.0 ! ! D63 D(6,4,13,7) 82.1715 -DE/DX = 0.0 ! ! D64 D(6,4,13,8) 141.0889 -DE/DX = 0.0 ! ! D65 D(6,4,13,15) 113.6378 -DE/DX = 0.0 ! ! D66 D(9,4,13,7) -177.5555 -DE/DX = 0.0 ! ! D67 D(9,4,13,8) -118.6381 -DE/DX = 0.0 ! ! D68 D(9,4,13,15) -146.0892 -DE/DX = 0.0 ! ! D69 D(11,4,13,7) 156.1575 -DE/DX = 0.0 ! ! D70 D(11,4,13,8) -144.9251 -DE/DX = 0.0 ! ! D71 D(11,4,13,15) -172.3762 -DE/DX = 0.0 ! ! D72 D(7,5,12,1) -146.0862 -DE/DX = 0.0 ! ! D73 D(7,5,12,3) -172.3723 -DE/DX = 0.0 ! ! D74 D(7,5,12,9) -123.5182 -DE/DX = 0.0 ! ! D75 D(7,5,12,14) 113.6376 -DE/DX = 0.0 ! ! D76 D(15,5,12,1) -177.5533 -DE/DX = 0.0 ! ! D77 D(15,5,12,3) 156.1605 -DE/DX = 0.0 ! ! D78 D(15,5,12,9) -154.9854 -DE/DX = 0.0 ! ! D79 D(15,5,12,14) 82.1704 -DE/DX = 0.0 ! ! D80 D(16,5,12,1) -118.6346 -DE/DX = 0.0 ! ! D81 D(16,5,12,3) -144.9207 -DE/DX = 0.0 ! ! D82 D(16,5,12,9) -96.0666 -DE/DX = 0.0 ! ! D83 D(16,5,12,14) 141.0892 -DE/DX = 0.0 ! ! D84 D(13,5,16,4) 116.2859 -DE/DX = 0.0 ! ! D85 D(5,8,12,13) 51.7222 -DE/DX = 0.0 ! ! D86 D(2,9,12,5) -23.5388 -DE/DX = 0.0 ! ! D87 D(2,9,12,8) -3.1581 -DE/DX = 0.0 ! ! D88 D(2,9,12,13) -67.261 -DE/DX = 0.0 ! ! D89 D(2,9,12,14) 92.4311 -DE/DX = 0.0 ! ! D90 D(10,9,12,5) -134.0432 -DE/DX = 0.0 ! ! D91 D(10,9,12,8) -113.6625 -DE/DX = 0.0 ! ! D92 D(10,9,12,13) -177.7655 -DE/DX = 0.0 ! ! D93 D(10,9,12,14) -18.0733 -DE/DX = 0.0 ! ! D94 D(11,9,12,5) 79.5521 -DE/DX = 0.0 ! ! D95 D(11,9,12,8) 99.9328 -DE/DX = 0.0 ! ! D96 D(11,9,12,13) 35.8298 -DE/DX = 0.0 ! ! D97 D(11,9,12,14) -164.4781 -DE/DX = 0.0 ! ! D98 D(1,12,13,7) 23.6127 -DE/DX = 0.0 ! ! D99 D(1,12,13,15) 134.0747 -DE/DX = 0.0 ! ! D100 D(1,12,13,16) -79.5092 -DE/DX = 0.0 ! ! D101 D(3,12,13,7) 3.2434 -DE/DX = 0.0 ! ! D102 D(3,12,13,15) 113.7054 -DE/DX = 0.0 ! ! D103 D(3,12,13,16) -99.8785 -DE/DX = 0.0 ! ! D104 D(9,12,13,7) 67.3164 -DE/DX = 0.0 ! ! D105 D(9,12,13,15) 177.7784 -DE/DX = 0.0 ! ! D106 D(9,12,13,16) -35.8054 -DE/DX = 0.0 ! ! D107 D(14,12,13,7) -92.376 -DE/DX = 0.0 ! ! D108 D(14,12,13,15) 18.086 -DE/DX = 0.0 ! ! D109 D(14,12,13,16) 164.5021 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.789142 -2.517364 1.207949 2 1 0 1.007300 -2.000185 2.125934 3 1 0 0.863994 -3.586260 1.283882 4 6 0 1.102878 -1.906722 0.000098 5 6 0 0.792872 -2.525613 -1.204485 6 1 0 1.272789 -0.844375 -0.003297 7 1 0 1.014039 -2.014883 -2.125357 8 1 0 0.867473 -3.595038 -1.272803 9 6 0 -1.229324 -2.431766 1.204542 10 1 0 -1.450422 -2.942990 2.125158 11 1 0 -1.304291 -1.362391 1.273354 12 6 0 -1.539437 -3.050192 -0.000298 13 6 0 -1.225595 -2.439036 -1.207860 14 1 0 -1.709482 -4.112516 0.002621 15 1 0 -1.444004 -2.955630 -2.126119 16 1 0 -1.299958 -1.370054 -1.283225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075994 0.000000 3 H 1.074201 1.801450 0.000000 4 C 1.389323 2.130035 2.127443 0.000000 5 C 2.412452 3.378424 2.705919 1.389299 0.000000 6 H 2.121303 2.437213 3.056448 1.075855 2.121258 7 H 3.378461 4.251322 3.756946 2.130059 1.075995 8 H 2.705855 3.756931 2.556703 2.127464 1.074198 9 C 2.020283 2.457176 2.391889 2.676850 3.146665 10 H 2.457250 2.632352 2.545204 3.479809 4.036470 11 H 2.391799 2.545019 3.105988 2.777038 3.448314 12 C 2.676948 3.479835 2.777224 2.879124 2.676736 13 C 3.146655 4.036409 3.448374 2.676623 2.020325 14 H 3.200071 4.043675 2.922560 3.574200 3.199553 15 H 4.036710 5.000172 4.165652 3.479600 2.457221 16 H 3.447696 4.164477 4.022971 2.776428 2.391956 6 7 8 9 10 6 H 0.000000 7 H 2.437248 0.000000 8 H 3.056481 1.801449 0.000000 9 C 3.199884 4.036669 3.447753 0.000000 10 H 4.043561 5.000182 4.164606 1.075996 0.000000 11 H 2.922246 4.165529 4.022958 1.074206 1.801449 12 C 3.574109 3.479652 2.776571 1.389339 2.130019 13 C 3.199350 2.457166 2.391964 2.412417 3.378391 14 H 4.424333 4.043009 2.921505 2.121341 2.437225 15 H 4.042862 2.631915 2.545568 3.378435 4.251300 16 H 2.921229 2.545500 3.106191 2.705773 3.756839 11 12 13 14 15 11 H 0.000000 12 C 2.127477 0.000000 13 C 2.705880 1.389322 0.000000 14 H 3.056490 1.075852 2.121308 0.000000 15 H 3.756907 2.130061 1.075997 2.437293 0.000000 16 H 2.556595 2.127467 1.074212 3.056503 1.801463 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976976 1.206311 -0.256575 2 1 0 -1.300899 2.125632 0.199150 3 1 0 -0.822727 1.278681 -1.317177 4 6 0 -1.412524 -0.000032 0.277515 5 6 0 -0.976990 -1.206141 -0.257053 6 1 0 -1.804593 -0.000253 1.279386 7 1 0 -1.301052 -2.125690 0.198115 8 1 0 -0.822272 -1.278022 -1.317618 9 6 0 0.977054 1.206204 0.256566 10 1 0 1.301154 2.125495 -0.199099 11 1 0 0.822702 1.278579 1.317158 12 6 0 1.412593 -0.000160 -0.277524 13 6 0 0.976831 -1.206213 0.257046 14 1 0 1.804789 -0.000415 -1.279342 15 1 0 1.300876 -2.125805 -0.198053 16 1 0 0.822086 -1.278015 1.317626 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905435 4.0338262 2.4715881 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10052 -1.03222 -0.95524 -0.87202 Alpha occ. eigenvalues -- -0.76461 -0.74764 -0.65469 -0.63080 -0.60687 Alpha occ. eigenvalues -- -0.57223 -0.52885 -0.50796 -0.50751 -0.50294 Alpha occ. eigenvalues -- -0.47903 -0.33713 -0.28104 Alpha virt. eigenvalues -- 0.14410 0.20681 0.28001 0.28799 0.30968 Alpha virt. eigenvalues -- 0.32789 0.33098 0.34114 0.37753 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38823 0.41868 0.53021 0.53983 Alpha virt. eigenvalues -- 0.57304 0.57355 0.87999 0.88841 0.89380 Alpha virt. eigenvalues -- 0.93600 0.97945 0.98265 1.06947 1.07130 Alpha virt. eigenvalues -- 1.07493 1.09163 1.12139 1.14698 1.20024 Alpha virt. eigenvalues -- 1.26120 1.28948 1.29581 1.31542 1.33176 Alpha virt. eigenvalues -- 1.34297 1.38374 1.40632 1.41957 1.43379 Alpha virt. eigenvalues -- 1.45964 1.48843 1.61273 1.62723 1.67695 Alpha virt. eigenvalues -- 1.77735 1.95852 2.00052 2.28248 2.30801 Alpha virt. eigenvalues -- 2.75395 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373165 0.387638 0.397083 0.438419 -0.112823 -0.042376 2 H 0.387638 0.471812 -0.024079 -0.044507 0.003387 -0.002380 3 H 0.397083 -0.024079 0.474341 -0.049692 0.000554 0.002273 4 C 0.438419 -0.044507 -0.049692 5.303744 0.438451 0.407702 5 C -0.112823 0.003387 0.000554 0.438451 5.373203 -0.042384 6 H -0.042376 -0.002380 0.002273 0.407702 -0.042384 0.468719 7 H 0.003386 -0.000062 -0.000042 -0.044501 0.387636 -0.002379 8 H 0.000556 -0.000042 0.001851 -0.049688 0.397084 0.002273 9 C 0.093329 -0.010545 -0.021022 -0.055804 -0.018441 0.000219 10 H -0.010542 -0.000292 -0.000564 0.001085 0.000187 -0.000016 11 H -0.021032 -0.000565 0.000960 -0.006390 0.000461 0.000397 12 C -0.055792 0.001084 -0.006386 -0.052655 -0.055818 0.000010 13 C -0.018442 0.000187 0.000460 -0.055833 0.093286 0.000216 14 H 0.000219 -0.000016 0.000397 0.000010 0.000216 0.000004 15 H 0.000187 0.000000 -0.000011 0.001084 -0.010542 -0.000016 16 H 0.000461 -0.000011 -0.000005 -0.006398 -0.021025 0.000398 7 8 9 10 11 12 1 C 0.003386 0.000556 0.093329 -0.010542 -0.021032 -0.055792 2 H -0.000062 -0.000042 -0.010545 -0.000292 -0.000565 0.001084 3 H -0.000042 0.001851 -0.021022 -0.000564 0.000960 -0.006386 4 C -0.044501 -0.049688 -0.055804 0.001085 -0.006390 -0.052655 5 C 0.387636 0.397084 -0.018441 0.000187 0.000461 -0.055818 6 H -0.002379 0.002273 0.000219 -0.000016 0.000397 0.000010 7 H 0.471783 -0.024077 0.000187 0.000000 -0.000011 0.001084 8 H -0.024077 0.474332 0.000461 -0.000011 -0.000005 -0.006393 9 C 0.000187 0.000461 5.373167 0.387636 0.397084 0.438422 10 H 0.000000 -0.000011 0.387636 0.471821 -0.024081 -0.044509 11 H -0.000011 -0.000005 0.397084 -0.024081 0.474351 -0.049687 12 C 0.001084 -0.006393 0.438422 -0.044509 -0.049687 5.303727 13 C -0.010544 -0.021020 -0.112839 0.003387 0.000554 0.438449 14 H -0.000016 0.000398 -0.042371 -0.002380 0.002272 0.407703 15 H -0.000292 -0.000563 0.003387 -0.000062 -0.000042 -0.044500 16 H -0.000563 0.000960 0.000555 -0.000042 0.001851 -0.049690 13 14 15 16 1 C -0.018442 0.000219 0.000187 0.000461 2 H 0.000187 -0.000016 0.000000 -0.000011 3 H 0.000460 0.000397 -0.000011 -0.000005 4 C -0.055833 0.000010 0.001084 -0.006398 5 C 0.093286 0.000216 -0.010542 -0.021025 6 H 0.000216 0.000004 -0.000016 0.000398 7 H -0.010544 -0.000016 -0.000292 -0.000563 8 H -0.021020 0.000398 -0.000563 0.000960 9 C -0.112839 -0.042371 0.003387 0.000555 10 H 0.003387 -0.002380 -0.000062 -0.000042 11 H 0.000554 0.002272 -0.000042 0.001851 12 C 0.438449 0.407703 -0.044500 -0.049690 13 C 5.373221 -0.042378 0.387633 0.397085 14 H -0.042378 0.468707 -0.002378 0.002273 15 H 0.387633 -0.002378 0.471791 -0.024077 16 H 0.397085 0.002273 -0.024077 0.474348 Mulliken atomic charges: 1 1 C -0.433437 2 H 0.218391 3 H 0.223881 4 C -0.225026 5 C -0.433431 6 H 0.207340 7 H 0.218411 8 H 0.223883 9 C -0.433425 10 H 0.218382 11 H 0.223882 12 C -0.225050 13 C -0.433423 14 H 0.207342 15 H 0.218402 16 H 0.223878 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008835 4 C -0.017686 5 C 0.008863 9 C 0.008839 12 C -0.017708 13 C 0.008857 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8949 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0005 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3733 YY= -35.6434 ZZ= -36.8768 XY= 0.0004 XZ= -2.0289 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4088 YY= 3.3211 ZZ= 2.0877 XY= 0.0004 XZ= -2.0289 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0008 YYY= -0.0038 ZZZ= 0.0000 XYY= -0.0003 XXY= -0.0012 XXZ= -0.0012 XZZ= -0.0004 YZZ= 0.0013 YYZ= 0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6275 YYYY= -308.2652 ZZZZ= -86.4877 XXXY= 0.0032 XXXZ= -13.2546 YYYX= 0.0010 YYYZ= 0.0011 ZZZX= -2.6601 ZZZY= 0.0003 XXYY= -111.4826 XXZZ= -73.4638 YYZZ= -68.8216 XXYZ= 0.0000 YYXZ= -4.0279 ZZXY= 0.0000 N-N= 2.317580763319D+02 E-N=-1.001856827862D+03 KE= 2.312265445633D+02 1|1|UNPC-CHWS-269|FTS|RHF|3-21G|C6H10|LKR09|12-Dec-2011|0||# opt=(calc fc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Card Required||0 ,1|C,0.7891422076,-2.5173636988,1.2079494998|H,1.0072999469,-2.0001847 163,2.1259344537|H,0.8639943169,-3.586259514,1.2838819367|C,1.10287832 53,-1.9067222657,0.0000981406|C,0.7928719593,-2.5256133869,-1.20448534 5|H,1.2727892091,-0.844374764,-0.0032969899|H,1.0140387509,-2.01488319 83,-2.1253568731|H,0.8674733277,-3.5950383114,-1.2728034533|C,-1.22932 41765,-2.4317663627,1.2045423398|H,-1.4504218407,-2.9429902732,2.12515 78084|H,-1.3042906,-1.3623910427,1.2733544877|C,-1.5394373742,-3.05019 18712,-0.0002984637|C,-1.2255947757,-2.4390357254,-1.2078603949|H,-1.7 094822139,-4.1125162906,0.0026207748|H,-1.4440040008,-2.9556295121,-2. 1261186872|H,-1.2999576419,-1.3700536665,-1.2832248844||Version=IA32W- G09RevB.01|State=1-A|HF=-231.6193224|RMSD=7.429e-009|RMSF=2.900e-005|D ipole=0.0000359,0.0000164,-0.0001904|Quadrupole=-4.3961466,1.9270356,2 .469111,0.213026,-0.0113169,0.0021358|PG=C01 [X(C6H10)]||@ Just remember, when you're over the hill, you begin to pick up speed. -- Charles Schulz Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 12 16:26:01 2011. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: \\icfs7.cc.ic.ac.uk\lkr09\Lab stuff\Computational lab\Module 3\Chair\lkr_chair_ts1_opt.chk Charge = 0 Multiplicity = 1 C,0,0.7891422076,-2.5173636988,1.2079494998 H,0,1.0072999469,-2.0001847163,2.1259344537 H,0,0.8639943169,-3.586259514,1.2838819367 C,0,1.1028783253,-1.9067222657,0.0000981406 C,0,0.7928719593,-2.5256133869,-1.204485345 H,0,1.2727892091,-0.844374764,-0.0032969899 H,0,1.0140387509,-2.0148831983,-2.1253568731 H,0,0.8674733277,-3.5950383114,-1.2728034533 C,0,-1.2293241765,-2.4317663627,1.2045423398 H,0,-1.4504218407,-2.9429902732,2.1251578084 H,0,-1.3042906,-1.3623910427,1.2733544877 C,0,-1.5394373742,-3.0501918712,-0.0002984637 C,0,-1.2255947757,-2.4390357254,-1.2078603949 H,0,-1.7094822139,-4.1125162906,0.0026207748 H,0,-1.4440040008,-2.9556295121,-2.1261186872 H,0,-1.2999576419,-1.3700536665,-1.2832248844 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0203 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.4572 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.3918 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.6769 calculate D2E/DX2 analytically ! ! R8 R(2,9) 2.4572 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.3919 calculate D2E/DX2 analytically ! ! R10 R(3,12) 2.7772 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3893 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0759 calculate D2E/DX2 analytically ! ! R13 R(4,9) 2.6768 calculate D2E/DX2 analytically ! ! R14 R(4,11) 2.777 calculate D2E/DX2 analytically ! ! R15 R(4,12) 2.8791 calculate D2E/DX2 analytically ! ! R16 R(4,13) 2.6766 calculate D2E/DX2 analytically ! ! R17 R(4,16) 2.7764 calculate D2E/DX2 analytically ! ! R18 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R19 R(5,8) 1.0742 calculate D2E/DX2 analytically ! ! R20 R(5,12) 2.6767 calculate D2E/DX2 analytically ! ! R21 R(5,13) 2.0203 calculate D2E/DX2 analytically ! ! R22 R(5,15) 2.4572 calculate D2E/DX2 analytically ! ! R23 R(5,16) 2.392 calculate D2E/DX2 analytically ! ! R24 R(7,13) 2.4572 calculate D2E/DX2 analytically ! ! R25 R(8,12) 2.7766 calculate D2E/DX2 analytically ! ! R26 R(8,13) 2.392 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R29 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R30 R(12,13) 1.3893 calculate D2E/DX2 analytically ! ! R31 R(12,14) 1.0759 calculate D2E/DX2 analytically ! ! R32 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R33 R(13,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8187 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.9908 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 87.1106 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 85.5279 calculate D2E/DX2 analytically ! ! A5 A(2,1,12) 131.0796 calculate D2E/DX2 analytically ! ! A6 A(3,1,4) 118.8863 calculate D2E/DX2 analytically ! ! A7 A(3,1,10) 82.2279 calculate D2E/DX2 analytically ! ! A8 A(3,1,11) 122.6537 calculate D2E/DX2 analytically ! ! A9 A(4,1,10) 127.3337 calculate D2E/DX2 analytically ! ! A10 A(10,1,11) 43.5909 calculate D2E/DX2 analytically ! ! A11 A(10,1,12) 48.7912 calculate D2E/DX2 analytically ! ! A12 A(11,1,12) 49.2399 calculate D2E/DX2 analytically ! ! A13 A(1,4,5) 120.5046 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 118.1911 calculate D2E/DX2 analytically ! ! A15 A(1,4,13) 96.2285 calculate D2E/DX2 analytically ! ! A16 A(1,4,16) 106.94 calculate D2E/DX2 analytically ! ! A17 A(5,4,6) 118.189 calculate D2E/DX2 analytically ! ! A18 A(5,4,9) 96.2196 calculate D2E/DX2 analytically ! ! A19 A(5,4,11) 106.9438 calculate D2E/DX2 analytically ! ! A20 A(6,4,9) 109.4326 calculate D2E/DX2 analytically ! ! A21 A(6,4,11) 86.8353 calculate D2E/DX2 analytically ! ! A22 A(6,4,12) 122.4873 calculate D2E/DX2 analytically ! ! A23 A(6,4,13) 109.411 calculate D2E/DX2 analytically ! ! A24 A(6,4,16) 86.81 calculate D2E/DX2 analytically ! ! A25 A(9,4,13) 53.5678 calculate D2E/DX2 analytically ! ! A26 A(9,4,16) 59.4609 calculate D2E/DX2 analytically ! ! A27 A(11,4,12) 44.1429 calculate D2E/DX2 analytically ! ! A28 A(11,4,13) 59.4583 calculate D2E/DX2 analytically ! ! A29 A(11,4,16) 54.8207 calculate D2E/DX2 analytically ! ! A30 A(12,4,16) 44.1471 calculate D2E/DX2 analytically ! ! A31 A(4,5,7) 118.995 calculate D2E/DX2 analytically ! ! A32 A(4,5,8) 118.8905 calculate D2E/DX2 analytically ! ! A33 A(4,5,15) 127.3218 calculate D2E/DX2 analytically ! ! A34 A(7,5,8) 113.8187 calculate D2E/DX2 analytically ! ! A35 A(7,5,12) 131.0817 calculate D2E/DX2 analytically ! ! A36 A(7,5,15) 87.0871 calculate D2E/DX2 analytically ! ! A37 A(7,5,16) 85.5471 calculate D2E/DX2 analytically ! ! A38 A(8,5,15) 82.2497 calculate D2E/DX2 analytically ! ! A39 A(8,5,16) 122.6581 calculate D2E/DX2 analytically ! ! A40 A(12,5,15) 48.7951 calculate D2E/DX2 analytically ! ! A41 A(12,5,16) 49.2412 calculate D2E/DX2 analytically ! ! A42 A(15,5,16) 43.5902 calculate D2E/DX2 analytically ! ! A43 A(2,9,3) 43.5909 calculate D2E/DX2 analytically ! ! A44 A(2,9,4) 48.7934 calculate D2E/DX2 analytically ! ! A45 A(2,9,10) 87.1144 calculate D2E/DX2 analytically ! ! A46 A(2,9,11) 82.2212 calculate D2E/DX2 analytically ! ! A47 A(2,9,12) 127.3398 calculate D2E/DX2 analytically ! ! A48 A(3,9,4) 49.2396 calculate D2E/DX2 analytically ! ! A49 A(3,9,10) 85.5337 calculate D2E/DX2 analytically ! ! A50 A(3,9,11) 122.6463 calculate D2E/DX2 analytically ! ! A51 A(4,9,10) 131.0859 calculate D2E/DX2 analytically ! ! A52 A(10,9,11) 113.818 calculate D2E/DX2 analytically ! ! A53 A(10,9,12) 118.9879 calculate D2E/DX2 analytically ! ! A54 A(11,9,12) 118.8877 calculate D2E/DX2 analytically ! ! A55 A(1,12,5) 53.5663 calculate D2E/DX2 analytically ! ! A56 A(1,12,8) 59.46 calculate D2E/DX2 analytically ! ! A57 A(1,12,13) 96.2143 calculate D2E/DX2 analytically ! ! A58 A(1,12,14) 109.439 calculate D2E/DX2 analytically ! ! A59 A(3,12,4) 44.1408 calculate D2E/DX2 analytically ! ! A60 A(3,12,5) 59.4557 calculate D2E/DX2 analytically ! ! A61 A(3,12,8) 54.8197 calculate D2E/DX2 analytically ! ! A62 A(3,12,13) 106.9371 calculate D2E/DX2 analytically ! ! A63 A(3,12,14) 86.8433 calculate D2E/DX2 analytically ! ! A64 A(4,12,8) 44.146 calculate D2E/DX2 analytically ! ! A65 A(4,12,14) 122.4946 calculate D2E/DX2 analytically ! ! A66 A(5,12,9) 96.2236 calculate D2E/DX2 analytically ! ! A67 A(5,12,14) 109.4177 calculate D2E/DX2 analytically ! ! A68 A(8,12,9) 106.9355 calculate D2E/DX2 analytically ! ! A69 A(8,12,14) 86.8181 calculate D2E/DX2 analytically ! ! A70 A(9,12,13) 120.4989 calculate D2E/DX2 analytically ! ! A71 A(9,12,14) 118.1936 calculate D2E/DX2 analytically ! ! A72 A(13,12,14) 118.192 calculate D2E/DX2 analytically ! ! A73 A(4,13,7) 48.7968 calculate D2E/DX2 analytically ! ! A74 A(4,13,8) 49.2426 calculate D2E/DX2 analytically ! ! A75 A(4,13,15) 131.0868 calculate D2E/DX2 analytically ! ! A76 A(7,13,8) 43.5903 calculate D2E/DX2 analytically ! ! A77 A(7,13,12) 127.3281 calculate D2E/DX2 analytically ! ! A78 A(7,13,15) 87.0899 calculate D2E/DX2 analytically ! ! A79 A(7,13,16) 82.2484 calculate D2E/DX2 analytically ! ! A80 A(8,13,15) 85.5505 calculate D2E/DX2 analytically ! ! A81 A(8,13,16) 122.6566 calculate D2E/DX2 analytically ! ! A82 A(12,13,15) 118.9931 calculate D2E/DX2 analytically ! ! A83 A(12,13,16) 118.8877 calculate D2E/DX2 analytically ! ! A84 A(15,13,16) 113.8188 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -177.7631 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -18.0708 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,13) -134.035 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,16) -113.6521 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) 35.8278 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) -164.4799 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,13) 79.556 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,16) 99.9389 calculate D2E/DX2 analytically ! ! D9 D(10,1,4,5) -67.2669 calculate D2E/DX2 analytically ! ! D10 D(10,1,4,6) 92.4255 calculate D2E/DX2 analytically ! ! D11 D(10,1,4,13) -23.5387 calculate D2E/DX2 analytically ! ! D12 D(10,1,4,16) -3.1558 calculate D2E/DX2 analytically ! ! D13 D(2,1,12,5) 146.0709 calculate D2E/DX2 analytically ! ! D14 D(2,1,12,8) 172.3606 calculate D2E/DX2 analytically ! ! D15 D(2,1,12,13) 123.4601 calculate D2E/DX2 analytically ! ! D16 D(2,1,12,14) -113.6944 calculate D2E/DX2 analytically ! ! D17 D(10,1,12,5) 177.6117 calculate D2E/DX2 analytically ! ! D18 D(10,1,12,8) -156.0986 calculate D2E/DX2 analytically ! ! D19 D(10,1,12,13) 155.0009 calculate D2E/DX2 analytically ! ! D20 D(10,1,12,14) -82.1536 calculate D2E/DX2 analytically ! ! D21 D(11,1,12,5) 118.6894 calculate D2E/DX2 analytically ! ! D22 D(11,1,12,8) 144.9791 calculate D2E/DX2 analytically ! ! D23 D(11,1,12,13) 96.0787 calculate D2E/DX2 analytically ! ! D24 D(11,1,12,14) -141.0759 calculate D2E/DX2 analytically ! ! D25 D(1,3,9,12) 116.242 calculate D2E/DX2 analytically ! ! D26 D(1,4,5,7) 177.7765 calculate D2E/DX2 analytically ! ! D27 D(1,4,5,8) -35.799 calculate D2E/DX2 analytically ! ! D28 D(1,4,5,15) 67.3224 calculate D2E/DX2 analytically ! ! D29 D(6,4,5,7) 18.0837 calculate D2E/DX2 analytically ! ! D30 D(6,4,5,8) 164.5082 calculate D2E/DX2 analytically ! ! D31 D(6,4,5,15) -92.3703 calculate D2E/DX2 analytically ! ! D32 D(9,4,5,7) 134.0671 calculate D2E/DX2 analytically ! ! D33 D(9,4,5,8) -79.5084 calculate D2E/DX2 analytically ! ! D34 D(9,4,5,15) 23.6131 calculate D2E/DX2 analytically ! ! D35 D(11,4,5,7) 113.6964 calculate D2E/DX2 analytically ! ! D36 D(11,4,5,8) -99.8791 calculate D2E/DX2 analytically ! ! D37 D(11,4,5,15) 3.2423 calculate D2E/DX2 analytically ! ! D38 D(5,4,9,2) 155.0022 calculate D2E/DX2 analytically ! ! D39 D(5,4,9,3) 96.0808 calculate D2E/DX2 analytically ! ! D40 D(5,4,9,10) 123.4611 calculate D2E/DX2 analytically ! ! D41 D(6,4,9,2) -82.1554 calculate D2E/DX2 analytically ! ! D42 D(6,4,9,3) -141.0767 calculate D2E/DX2 analytically ! ! D43 D(6,4,9,10) -113.6964 calculate D2E/DX2 analytically ! ! D44 D(13,4,9,2) 177.6136 calculate D2E/DX2 analytically ! ! D45 D(13,4,9,3) 118.6923 calculate D2E/DX2 analytically ! ! D46 D(13,4,9,10) 146.0726 calculate D2E/DX2 analytically ! ! D47 D(16,4,9,2) -156.0951 calculate D2E/DX2 analytically ! ! D48 D(16,4,9,3) 144.9835 calculate D2E/DX2 analytically ! ! D49 D(16,4,9,10) 172.3638 calculate D2E/DX2 analytically ! ! D50 D(9,4,11,1) 51.763 calculate D2E/DX2 analytically ! ! D51 D(6,4,12,3) -138.6277 calculate D2E/DX2 analytically ! ! D52 D(6,4,12,8) 138.6211 calculate D2E/DX2 analytically ! ! D53 D(6,4,12,14) 179.97 calculate D2E/DX2 analytically ! ! D54 D(11,4,12,3) -97.2248 calculate D2E/DX2 analytically ! ! D55 D(11,4,12,8) -179.976 calculate D2E/DX2 analytically ! ! D56 D(11,4,12,14) -138.6272 calculate D2E/DX2 analytically ! ! D57 D(16,4,12,3) -179.9748 calculate D2E/DX2 analytically ! ! D58 D(16,4,12,8) 97.274 calculate D2E/DX2 analytically ! ! D59 D(16,4,12,14) 138.6228 calculate D2E/DX2 analytically ! ! D60 D(1,4,13,7) -154.987 calculate D2E/DX2 analytically ! ! D61 D(1,4,13,8) -96.0696 calculate D2E/DX2 analytically ! ! D62 D(1,4,13,15) -123.5207 calculate D2E/DX2 analytically ! ! D63 D(6,4,13,7) 82.1715 calculate D2E/DX2 analytically ! ! D64 D(6,4,13,8) 141.0889 calculate D2E/DX2 analytically ! ! D65 D(6,4,13,15) 113.6378 calculate D2E/DX2 analytically ! ! D66 D(9,4,13,7) -177.5555 calculate D2E/DX2 analytically ! ! D67 D(9,4,13,8) -118.6381 calculate D2E/DX2 analytically ! ! D68 D(9,4,13,15) -146.0892 calculate D2E/DX2 analytically ! ! D69 D(11,4,13,7) 156.1575 calculate D2E/DX2 analytically ! ! D70 D(11,4,13,8) -144.9251 calculate D2E/DX2 analytically ! ! D71 D(11,4,13,15) -172.3762 calculate D2E/DX2 analytically ! ! D72 D(7,5,12,1) -146.0862 calculate D2E/DX2 analytically ! ! D73 D(7,5,12,3) -172.3723 calculate D2E/DX2 analytically ! ! D74 D(7,5,12,9) -123.5182 calculate D2E/DX2 analytically ! ! D75 D(7,5,12,14) 113.6376 calculate D2E/DX2 analytically ! ! D76 D(15,5,12,1) -177.5533 calculate D2E/DX2 analytically ! ! D77 D(15,5,12,3) 156.1605 calculate D2E/DX2 analytically ! ! D78 D(15,5,12,9) -154.9854 calculate D2E/DX2 analytically ! ! D79 D(15,5,12,14) 82.1704 calculate D2E/DX2 analytically ! ! D80 D(16,5,12,1) -118.6346 calculate D2E/DX2 analytically ! ! D81 D(16,5,12,3) -144.9207 calculate D2E/DX2 analytically ! ! D82 D(16,5,12,9) -96.0666 calculate D2E/DX2 analytically ! ! D83 D(16,5,12,14) 141.0892 calculate D2E/DX2 analytically ! ! D84 D(13,5,16,4) 116.2859 calculate D2E/DX2 analytically ! ! D85 D(5,8,12,13) 51.7222 calculate D2E/DX2 analytically ! ! D86 D(2,9,12,5) -23.5388 calculate D2E/DX2 analytically ! ! D87 D(2,9,12,8) -3.1581 calculate D2E/DX2 analytically ! ! D88 D(2,9,12,13) -67.261 calculate D2E/DX2 analytically ! ! D89 D(2,9,12,14) 92.4311 calculate D2E/DX2 analytically ! ! D90 D(10,9,12,5) -134.0432 calculate D2E/DX2 analytically ! ! D91 D(10,9,12,8) -113.6625 calculate D2E/DX2 analytically ! ! D92 D(10,9,12,13) -177.7655 calculate D2E/DX2 analytically ! ! D93 D(10,9,12,14) -18.0733 calculate D2E/DX2 analytically ! ! D94 D(11,9,12,5) 79.5521 calculate D2E/DX2 analytically ! ! D95 D(11,9,12,8) 99.9328 calculate D2E/DX2 analytically ! ! D96 D(11,9,12,13) 35.8298 calculate D2E/DX2 analytically ! ! D97 D(11,9,12,14) -164.4781 calculate D2E/DX2 analytically ! ! D98 D(1,12,13,7) 23.6127 calculate D2E/DX2 analytically ! ! D99 D(1,12,13,15) 134.0747 calculate D2E/DX2 analytically ! ! D100 D(1,12,13,16) -79.5092 calculate D2E/DX2 analytically ! ! D101 D(3,12,13,7) 3.2434 calculate D2E/DX2 analytically ! ! D102 D(3,12,13,15) 113.7054 calculate D2E/DX2 analytically ! ! D103 D(3,12,13,16) -99.8785 calculate D2E/DX2 analytically ! ! D104 D(9,12,13,7) 67.3164 calculate D2E/DX2 analytically ! ! D105 D(9,12,13,15) 177.7784 calculate D2E/DX2 analytically ! ! D106 D(9,12,13,16) -35.8054 calculate D2E/DX2 analytically ! ! D107 D(14,12,13,7) -92.376 calculate D2E/DX2 analytically ! ! D108 D(14,12,13,15) 18.086 calculate D2E/DX2 analytically ! ! D109 D(14,12,13,16) 164.5021 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.789142 -2.517364 1.207949 2 1 0 1.007300 -2.000185 2.125934 3 1 0 0.863994 -3.586260 1.283882 4 6 0 1.102878 -1.906722 0.000098 5 6 0 0.792872 -2.525613 -1.204485 6 1 0 1.272789 -0.844375 -0.003297 7 1 0 1.014039 -2.014883 -2.125357 8 1 0 0.867473 -3.595038 -1.272803 9 6 0 -1.229324 -2.431766 1.204542 10 1 0 -1.450422 -2.942990 2.125158 11 1 0 -1.304291 -1.362391 1.273354 12 6 0 -1.539437 -3.050192 -0.000298 13 6 0 -1.225595 -2.439036 -1.207860 14 1 0 -1.709482 -4.112516 0.002621 15 1 0 -1.444004 -2.955630 -2.126119 16 1 0 -1.299958 -1.370054 -1.283225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075994 0.000000 3 H 1.074201 1.801450 0.000000 4 C 1.389323 2.130035 2.127443 0.000000 5 C 2.412452 3.378424 2.705919 1.389299 0.000000 6 H 2.121303 2.437213 3.056448 1.075855 2.121258 7 H 3.378461 4.251322 3.756946 2.130059 1.075995 8 H 2.705855 3.756931 2.556703 2.127464 1.074198 9 C 2.020283 2.457176 2.391889 2.676850 3.146665 10 H 2.457250 2.632352 2.545204 3.479809 4.036470 11 H 2.391799 2.545019 3.105988 2.777038 3.448314 12 C 2.676948 3.479835 2.777224 2.879124 2.676736 13 C 3.146655 4.036409 3.448374 2.676623 2.020325 14 H 3.200071 4.043675 2.922560 3.574200 3.199553 15 H 4.036710 5.000172 4.165652 3.479600 2.457221 16 H 3.447696 4.164477 4.022971 2.776428 2.391956 6 7 8 9 10 6 H 0.000000 7 H 2.437248 0.000000 8 H 3.056481 1.801449 0.000000 9 C 3.199884 4.036669 3.447753 0.000000 10 H 4.043561 5.000182 4.164606 1.075996 0.000000 11 H 2.922246 4.165529 4.022958 1.074206 1.801449 12 C 3.574109 3.479652 2.776571 1.389339 2.130019 13 C 3.199350 2.457166 2.391964 2.412417 3.378391 14 H 4.424333 4.043009 2.921505 2.121341 2.437225 15 H 4.042862 2.631915 2.545568 3.378435 4.251300 16 H 2.921229 2.545500 3.106191 2.705773 3.756839 11 12 13 14 15 11 H 0.000000 12 C 2.127477 0.000000 13 C 2.705880 1.389322 0.000000 14 H 3.056490 1.075852 2.121308 0.000000 15 H 3.756907 2.130061 1.075997 2.437293 0.000000 16 H 2.556595 2.127467 1.074212 3.056503 1.801463 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976976 1.206311 -0.256575 2 1 0 -1.300899 2.125632 0.199150 3 1 0 -0.822727 1.278681 -1.317177 4 6 0 -1.412524 -0.000032 0.277515 5 6 0 -0.976990 -1.206141 -0.257053 6 1 0 -1.804593 -0.000253 1.279386 7 1 0 -1.301052 -2.125690 0.198115 8 1 0 -0.822272 -1.278022 -1.317618 9 6 0 0.977054 1.206204 0.256566 10 1 0 1.301154 2.125495 -0.199099 11 1 0 0.822702 1.278579 1.317158 12 6 0 1.412593 -0.000160 -0.277524 13 6 0 0.976831 -1.206213 0.257046 14 1 0 1.804789 -0.000415 -1.279342 15 1 0 1.300876 -2.125805 -0.198053 16 1 0 0.822086 -1.278015 1.317626 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905435 4.0338262 2.4715881 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7580763319 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: \\icfs7.cc.ic.ac.uk\lkr09\Lab stuff\Computational lab\Module 3\Chair\lkr_chair_ts1_opt.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619322374 A.U. after 1 cycles Convg = 0.8248D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652204. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.50D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.10D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.65D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.10D-10 5.48D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 8.83D-12 7.92D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.16D-12 2.97D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.16D-14 7.00D-08. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-03 1.81D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-05 8.35D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.85D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.25D-10 6.86D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-12 3.91D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.88D-08. Inverted reduced A of dimension 301 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10052 -1.03222 -0.95524 -0.87202 Alpha occ. eigenvalues -- -0.76461 -0.74764 -0.65469 -0.63080 -0.60687 Alpha occ. eigenvalues -- -0.57223 -0.52885 -0.50796 -0.50751 -0.50294 Alpha occ. eigenvalues -- -0.47903 -0.33713 -0.28104 Alpha virt. eigenvalues -- 0.14410 0.20681 0.28001 0.28799 0.30968 Alpha virt. eigenvalues -- 0.32789 0.33098 0.34114 0.37753 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38823 0.41868 0.53021 0.53983 Alpha virt. eigenvalues -- 0.57304 0.57355 0.87999 0.88841 0.89380 Alpha virt. eigenvalues -- 0.93600 0.97945 0.98265 1.06947 1.07130 Alpha virt. eigenvalues -- 1.07493 1.09163 1.12139 1.14698 1.20024 Alpha virt. eigenvalues -- 1.26120 1.28948 1.29581 1.31542 1.33176 Alpha virt. eigenvalues -- 1.34297 1.38374 1.40632 1.41957 1.43379 Alpha virt. eigenvalues -- 1.45964 1.48843 1.61273 1.62723 1.67695 Alpha virt. eigenvalues -- 1.77735 1.95852 2.00052 2.28248 2.30801 Alpha virt. eigenvalues -- 2.75395 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373165 0.387638 0.397083 0.438419 -0.112823 -0.042376 2 H 0.387638 0.471812 -0.024079 -0.044507 0.003387 -0.002380 3 H 0.397083 -0.024079 0.474341 -0.049692 0.000554 0.002273 4 C 0.438419 -0.044507 -0.049692 5.303744 0.438451 0.407702 5 C -0.112823 0.003387 0.000554 0.438451 5.373203 -0.042384 6 H -0.042376 -0.002380 0.002273 0.407702 -0.042384 0.468719 7 H 0.003386 -0.000062 -0.000042 -0.044501 0.387636 -0.002379 8 H 0.000556 -0.000042 0.001851 -0.049688 0.397084 0.002273 9 C 0.093328 -0.010545 -0.021022 -0.055804 -0.018441 0.000219 10 H -0.010542 -0.000292 -0.000564 0.001085 0.000187 -0.000016 11 H -0.021032 -0.000565 0.000960 -0.006390 0.000461 0.000397 12 C -0.055792 0.001084 -0.006386 -0.052655 -0.055818 0.000010 13 C -0.018442 0.000187 0.000460 -0.055833 0.093286 0.000216 14 H 0.000219 -0.000016 0.000397 0.000010 0.000216 0.000004 15 H 0.000187 0.000000 -0.000011 0.001084 -0.010542 -0.000016 16 H 0.000461 -0.000011 -0.000005 -0.006398 -0.021025 0.000398 7 8 9 10 11 12 1 C 0.003386 0.000556 0.093328 -0.010542 -0.021032 -0.055792 2 H -0.000062 -0.000042 -0.010545 -0.000292 -0.000565 0.001084 3 H -0.000042 0.001851 -0.021022 -0.000564 0.000960 -0.006386 4 C -0.044501 -0.049688 -0.055804 0.001085 -0.006390 -0.052655 5 C 0.387636 0.397084 -0.018441 0.000187 0.000461 -0.055818 6 H -0.002379 0.002273 0.000219 -0.000016 0.000397 0.000010 7 H 0.471783 -0.024077 0.000187 0.000000 -0.000011 0.001084 8 H -0.024077 0.474332 0.000461 -0.000011 -0.000005 -0.006393 9 C 0.000187 0.000461 5.373167 0.387636 0.397084 0.438422 10 H 0.000000 -0.000011 0.387636 0.471821 -0.024081 -0.044509 11 H -0.000011 -0.000005 0.397084 -0.024081 0.474351 -0.049687 12 C 0.001084 -0.006393 0.438422 -0.044509 -0.049687 5.303727 13 C -0.010544 -0.021020 -0.112839 0.003387 0.000554 0.438449 14 H -0.000016 0.000398 -0.042371 -0.002380 0.002272 0.407703 15 H -0.000292 -0.000563 0.003387 -0.000062 -0.000042 -0.044500 16 H -0.000563 0.000960 0.000555 -0.000042 0.001851 -0.049690 13 14 15 16 1 C -0.018442 0.000219 0.000187 0.000461 2 H 0.000187 -0.000016 0.000000 -0.000011 3 H 0.000460 0.000397 -0.000011 -0.000005 4 C -0.055833 0.000010 0.001084 -0.006398 5 C 0.093286 0.000216 -0.010542 -0.021025 6 H 0.000216 0.000004 -0.000016 0.000398 7 H -0.010544 -0.000016 -0.000292 -0.000563 8 H -0.021020 0.000398 -0.000563 0.000960 9 C -0.112839 -0.042371 0.003387 0.000555 10 H 0.003387 -0.002380 -0.000062 -0.000042 11 H 0.000554 0.002272 -0.000042 0.001851 12 C 0.438449 0.407703 -0.044500 -0.049690 13 C 5.373221 -0.042378 0.387633 0.397085 14 H -0.042378 0.468707 -0.002378 0.002273 15 H 0.387633 -0.002378 0.471791 -0.024077 16 H 0.397085 0.002273 -0.024077 0.474348 Mulliken atomic charges: 1 1 C -0.433437 2 H 0.218391 3 H 0.223881 4 C -0.225026 5 C -0.433431 6 H 0.207340 7 H 0.218411 8 H 0.223883 9 C -0.433425 10 H 0.218382 11 H 0.223882 12 C -0.225050 13 C -0.433423 14 H 0.207342 15 H 0.218402 16 H 0.223878 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008835 4 C -0.017686 5 C 0.008863 9 C 0.008839 12 C -0.017708 13 C 0.008857 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084173 2 H 0.017986 3 H -0.009696 4 C -0.212433 5 C 0.084169 6 H 0.027456 7 H 0.018025 8 H -0.009693 9 C 0.084228 10 H 0.017973 11 H -0.009705 12 C -0.212471 13 C 0.084217 14 H 0.027468 15 H 0.018012 16 H -0.009709 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092462 2 H 0.000000 3 H 0.000000 4 C -0.184977 5 C 0.092501 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.092497 10 H 0.000000 11 H 0.000000 12 C -0.185003 13 C 0.092521 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8949 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0005 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3733 YY= -35.6434 ZZ= -36.8768 XY= 0.0004 XZ= -2.0289 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4088 YY= 3.3211 ZZ= 2.0877 XY= 0.0004 XZ= -2.0289 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0008 YYY= -0.0038 ZZZ= 0.0000 XYY= -0.0003 XXY= -0.0012 XXZ= -0.0012 XZZ= -0.0004 YZZ= 0.0013 YYZ= 0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6275 YYYY= -308.2652 ZZZZ= -86.4877 XXXY= 0.0032 XXXZ= -13.2546 YYYX= 0.0010 YYYZ= 0.0011 ZZZX= -2.6601 ZZZY= 0.0003 XXYY= -111.4826 XXZZ= -73.4638 YYZZ= -68.8216 XXYZ= 0.0000 YYXZ= -4.0279 ZZXY= 0.0000 N-N= 2.317580763319D+02 E-N=-1.001856827754D+03 KE= 2.312265445261D+02 Exact polarizability: 64.170 0.000 70.939 -5.811 0.000 49.755 Approx polarizability: 63.880 0.000 69.188 -7.406 0.000 45.869 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -818.1213 -3.3685 0.0005 0.0006 0.0009 2.5576 Low frequencies --- 5.0422 209.5290 395.9970 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -818.1213 209.5290 395.9970 Red. masses -- 9.8788 2.2187 6.7637 Frc consts -- 3.8957 0.0574 0.6249 IR Inten -- 5.8750 1.5726 0.0000 Raman Activ -- 0.0000 0.0000 16.8750 Depolar (P) -- 0.4565 0.3030 0.3842 Depolar (U) -- 0.6268 0.4651 0.5551 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 2 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.25 -0.01 0.02 3 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 0.16 0.02 0.01 4 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 5 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 0.33 0.00 0.04 6 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 7 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.25 0.01 0.02 8 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 9 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 10 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.25 -0.01 -0.02 11 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 12 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 13 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 0.00 -0.04 14 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.04 15 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 16 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 4 5 6 A A A Frequencies -- 419.2322 422.0218 496.9822 Red. masses -- 4.3766 1.9979 1.8036 Frc consts -- 0.4532 0.2097 0.2625 IR Inten -- 0.0001 6.3523 0.0000 Raman Activ -- 17.2149 0.0004 3.8781 Depolar (P) -- 0.7500 0.7451 0.5424 Depolar (U) -- 0.8571 0.8540 0.7033 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 2 1 -0.16 0.14 0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 3 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 4 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 5 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 6 1 0.00 0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 7 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 8 1 0.25 0.23 0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 9 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 10 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 11 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 12 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 13 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 14 1 0.00 -0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 15 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 16 1 0.25 -0.23 0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 7 8 9 A A A Frequencies -- 528.1479 574.9476 876.1308 Red. masses -- 1.5771 2.6381 1.6030 Frc consts -- 0.2592 0.5138 0.7250 IR Inten -- 1.2900 0.0000 171.4884 Raman Activ -- 0.0000 36.2207 0.0200 Depolar (P) -- 0.7221 0.7495 0.7211 Depolar (U) -- 0.8386 0.8568 0.8379 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 0.00 -0.06 0.05 -0.09 0.04 -0.02 -0.01 2 1 0.00 0.03 -0.24 -0.06 -0.01 0.02 0.35 0.03 0.11 3 1 0.19 -0.27 0.01 -0.11 0.11 -0.09 -0.13 0.03 -0.03 4 6 -0.10 0.00 0.05 0.22 0.00 -0.02 -0.14 0.00 -0.01 5 6 0.05 0.07 0.00 -0.06 -0.05 -0.09 0.04 0.02 -0.01 6 1 -0.36 0.00 -0.06 0.58 0.00 0.13 0.31 0.00 0.17 7 1 0.00 -0.03 -0.24 -0.06 0.01 0.02 0.35 -0.03 0.11 8 1 0.19 0.27 0.01 -0.11 -0.11 -0.09 -0.13 -0.03 -0.03 9 6 0.05 0.07 0.00 0.06 0.05 0.09 0.04 0.03 -0.01 10 1 0.00 -0.03 -0.24 0.06 -0.01 -0.02 0.38 -0.03 0.12 11 1 0.19 0.27 0.01 0.11 0.11 0.09 -0.15 -0.03 -0.03 12 6 -0.10 0.00 0.05 -0.22 0.00 0.02 -0.15 0.00 -0.02 13 6 0.05 -0.07 0.00 0.06 -0.05 0.09 0.04 -0.03 -0.01 14 1 -0.36 0.00 -0.06 -0.58 0.00 -0.13 0.35 0.00 0.18 15 1 0.00 0.03 -0.24 0.06 0.01 -0.02 0.38 0.03 0.12 16 1 0.19 -0.27 0.01 0.11 -0.11 0.09 -0.15 0.03 -0.03 10 11 12 A A A Frequencies -- 876.5563 905.2505 909.6385 Red. masses -- 1.3916 1.1817 1.1448 Frc consts -- 0.6300 0.5706 0.5581 IR Inten -- 0.3521 30.2251 0.0003 Raman Activ -- 9.7382 0.0000 0.7404 Depolar (P) -- 0.7221 0.6727 0.7500 Depolar (U) -- 0.8386 0.8043 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 2 1 -0.32 0.02 -0.16 -0.42 -0.02 -0.17 -0.21 0.11 -0.26 3 1 0.14 -0.06 0.04 -0.18 -0.03 -0.05 0.29 -0.20 0.07 4 6 0.11 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 5 6 -0.01 -0.04 0.02 0.02 0.04 0.01 0.02 0.03 -0.04 6 1 -0.43 0.00 -0.17 0.00 -0.11 0.00 0.00 -0.06 0.00 7 1 -0.32 -0.02 -0.16 0.42 -0.02 0.17 0.21 0.11 0.26 8 1 0.14 0.06 0.04 0.18 -0.03 0.05 -0.29 -0.20 -0.07 9 6 0.00 0.03 -0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 10 1 0.29 0.02 0.15 0.42 -0.02 0.17 -0.21 -0.11 -0.25 11 1 -0.13 -0.06 -0.04 0.18 -0.03 0.05 0.29 0.20 0.07 12 6 -0.10 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 13 6 0.00 -0.03 -0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 14 1 0.40 0.00 0.15 0.00 -0.11 0.00 0.00 0.06 0.00 15 1 0.29 -0.02 0.15 -0.42 -0.02 -0.17 0.21 -0.11 0.25 16 1 -0.13 0.06 -0.04 -0.18 -0.03 -0.05 -0.29 0.20 -0.07 13 14 15 A A A Frequencies -- 1019.1448 1087.0788 1097.0963 Red. masses -- 1.2975 1.9479 1.2734 Frc consts -- 0.7940 1.3563 0.9030 IR Inten -- 3.4778 0.0001 38.3829 Raman Activ -- 0.0000 36.4802 0.0000 Depolar (P) -- 0.2911 0.1282 0.1105 Depolar (U) -- 0.4509 0.2273 0.1989 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 2 1 -0.01 0.15 -0.23 -0.14 0.22 -0.28 0.12 -0.14 0.20 3 1 0.24 -0.29 0.10 -0.03 -0.09 -0.01 -0.25 0.08 -0.05 4 6 0.00 0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 5 6 0.00 0.01 -0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 6 1 0.00 -0.20 0.00 0.33 0.00 0.19 -0.42 0.00 -0.16 7 1 0.01 0.15 0.23 -0.14 -0.22 -0.28 0.12 0.14 0.20 8 1 -0.24 -0.29 -0.10 -0.03 0.09 -0.01 -0.24 -0.08 -0.05 9 6 0.00 0.01 -0.08 -0.03 0.12 -0.02 0.01 0.06 -0.02 10 1 0.01 0.15 0.23 0.14 0.22 0.28 0.12 0.14 0.20 11 1 -0.24 -0.29 -0.10 0.02 -0.09 0.01 -0.25 -0.08 -0.05 12 6 0.00 0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 13 6 0.00 0.01 0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 14 1 0.00 -0.20 0.00 -0.33 0.00 -0.19 -0.42 0.00 -0.16 15 1 -0.02 0.15 -0.23 0.14 -0.22 0.28 0.12 -0.14 0.20 16 1 0.24 -0.29 0.10 0.02 0.09 0.01 -0.24 0.08 -0.05 16 17 18 A A A Frequencies -- 1107.4178 1135.3076 1137.2991 Red. masses -- 1.0524 1.7033 1.0262 Frc consts -- 0.7604 1.2935 0.7820 IR Inten -- 0.0001 4.3035 2.7799 Raman Activ -- 3.5573 0.0000 0.0000 Depolar (P) -- 0.7500 0.6692 0.5498 Depolar (U) -- 0.8571 0.8018 0.7095 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 2 1 0.26 0.16 -0.10 -0.31 -0.27 0.09 0.24 0.12 -0.05 3 1 -0.23 -0.25 -0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 4 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 5 6 0.01 0.01 -0.03 0.02 0.11 0.02 0.01 0.01 0.01 6 1 0.00 -0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 7 1 -0.26 0.16 0.10 -0.31 0.26 0.09 -0.24 0.12 0.06 8 1 0.23 -0.25 0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 9 6 -0.01 -0.01 0.03 0.02 0.11 0.02 0.01 0.01 0.01 10 1 0.26 -0.16 -0.10 -0.31 0.26 0.09 -0.24 0.12 0.06 11 1 -0.23 0.25 -0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 12 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 13 6 0.01 -0.01 -0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 14 1 0.00 0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 15 1 -0.26 -0.16 0.10 -0.31 -0.27 0.09 0.24 0.12 -0.06 16 1 0.23 0.25 0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 19 20 21 A A A Frequencies -- 1164.9334 1221.9125 1247.3841 Red. masses -- 1.2573 1.1708 1.2330 Frc consts -- 1.0053 1.0300 1.1304 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9911 12.6231 7.7148 Depolar (P) -- 0.6649 0.0866 0.7500 Depolar (U) -- 0.7987 0.1594 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 -0.07 -0.01 -0.02 2 1 0.40 0.20 0.00 -0.04 -0.02 0.01 0.34 0.06 0.09 3 1 0.16 0.01 0.01 0.43 -0.03 0.12 0.33 0.05 0.05 4 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 5 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 0.07 -0.01 0.02 6 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 0.01 0.00 7 1 0.40 -0.20 0.00 -0.04 0.02 0.01 -0.34 0.06 -0.09 8 1 0.16 -0.01 0.01 0.43 0.03 0.12 -0.33 0.05 -0.05 9 6 0.03 0.06 0.02 0.03 -0.03 -0.04 -0.07 0.01 -0.02 10 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 0.34 -0.06 0.09 11 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 0.33 -0.05 0.05 12 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 13 6 0.03 -0.06 0.02 0.03 0.03 -0.04 0.07 0.01 0.02 14 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 -0.01 0.00 15 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 -0.34 -0.06 -0.09 16 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 -0.33 -0.05 -0.05 22 23 24 A A A Frequencies -- 1267.1482 1367.7433 1391.3904 Red. masses -- 1.3421 1.4595 1.8714 Frc consts -- 1.2697 1.6087 2.1346 IR Inten -- 6.2146 2.9424 0.0000 Raman Activ -- 0.0000 0.0000 23.8917 Depolar (P) -- 0.2686 0.7476 0.2109 Depolar (U) -- 0.4234 0.8555 0.3484 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 2 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 3 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 4 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 5 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 6 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 7 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 8 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 9 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 10 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 11 1 -0.40 0.08 -0.07 0.20 -0.19 -0.02 -0.19 0.39 0.03 12 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 13 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 15 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 16 1 -0.40 -0.08 -0.07 -0.19 -0.19 0.02 -0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.7909 1414.2788 1575.2189 Red. masses -- 1.3657 1.9614 1.4009 Frc consts -- 1.6038 2.3114 2.0480 IR Inten -- 0.0000 1.1696 4.9040 Raman Activ -- 26.1095 0.0002 0.0000 Depolar (P) -- 0.7500 0.7462 0.7071 Depolar (U) -- 0.8571 0.8547 0.8284 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 2 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 3 1 -0.07 -0.20 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 4 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 5 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 6 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 7 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 8 1 0.07 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 9 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 10 1 0.05 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 11 1 -0.07 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 12 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 13 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 14 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 15 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 16 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9619 1677.6258 1679.4126 Red. masses -- 1.2442 1.4316 1.2231 Frc consts -- 1.8907 2.3739 2.0324 IR Inten -- 0.0000 0.1999 11.5200 Raman Activ -- 18.2929 0.0001 0.0000 Depolar (P) -- 0.7500 0.7447 0.7371 Depolar (U) -- 0.8571 0.8537 0.8487 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.01 -0.07 0.03 0.01 0.06 -0.03 2 1 0.07 0.19 -0.29 -0.01 0.08 -0.29 -0.07 -0.15 0.32 3 1 -0.08 0.26 0.02 -0.11 0.34 0.03 0.07 -0.33 -0.05 4 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 0.02 5 6 0.00 0.00 -0.02 -0.01 -0.07 -0.03 0.01 -0.06 -0.03 6 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 0.03 7 1 -0.07 0.19 0.29 0.01 0.08 0.29 -0.07 0.15 0.32 8 1 0.08 0.26 -0.02 0.11 0.34 -0.03 0.07 0.33 -0.05 9 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 0.01 -0.06 -0.03 10 1 0.07 -0.19 -0.29 0.01 0.08 0.29 -0.07 0.15 0.32 11 1 -0.08 -0.26 0.02 0.11 0.34 -0.03 0.07 0.33 -0.05 12 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 0.02 13 6 0.00 0.00 -0.02 0.01 -0.07 0.03 0.01 0.06 -0.03 14 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 0.03 15 1 -0.07 -0.19 0.29 -0.01 0.08 -0.29 -0.07 -0.15 0.32 16 1 0.08 -0.26 -0.02 -0.11 0.34 0.03 0.07 -0.33 -0.05 31 32 33 A A A Frequencies -- 1680.6648 1731.8358 3299.2551 Red. masses -- 1.2185 2.5152 1.0605 Frc consts -- 2.0278 4.4446 6.8015 IR Inten -- 0.0000 0.0000 18.8691 Raman Activ -- 18.7725 3.3194 0.0022 Depolar (P) -- 0.7470 0.7500 0.1173 Depolar (U) -- 0.8552 0.8571 0.2100 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.03 -0.02 -0.11 0.03 0.00 0.03 -0.01 2 1 0.06 0.15 -0.33 0.03 0.02 -0.22 0.11 -0.32 -0.17 3 1 -0.07 0.32 0.05 -0.04 0.32 0.06 -0.04 -0.01 0.25 4 6 0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 -0.02 5 6 -0.01 0.06 0.03 0.02 -0.12 -0.03 0.00 -0.03 -0.01 6 1 0.02 0.00 -0.03 0.00 -0.34 0.00 -0.11 0.00 0.26 7 1 0.06 -0.15 -0.33 -0.03 0.02 0.22 0.11 0.32 -0.17 8 1 -0.07 -0.32 0.05 0.04 0.32 -0.06 -0.04 0.01 0.25 9 6 0.01 -0.06 -0.03 -0.02 0.11 0.03 0.00 -0.03 -0.01 10 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 0.11 0.32 -0.17 11 1 0.07 0.32 -0.05 -0.04 -0.32 0.06 -0.04 0.01 0.25 12 6 -0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 13 6 0.01 0.06 -0.03 0.02 0.11 -0.03 0.00 0.03 -0.01 14 1 -0.02 0.00 0.03 0.00 0.34 0.00 -0.11 0.00 0.26 15 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 0.11 -0.32 -0.17 16 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 -0.04 -0.01 0.26 34 35 36 A A A Frequencies -- 3299.8048 3304.0400 3306.1876 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7932 6.8406 6.8079 IR Inten -- 0.0009 0.0002 42.2828 Raman Activ -- 48.9618 148.1509 0.0013 Depolar (P) -- 0.7500 0.2732 0.6988 Depolar (U) -- 0.8571 0.4291 0.8227 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 2 1 -0.11 0.32 0.17 -0.10 0.29 0.15 0.11 -0.31 -0.16 3 1 0.05 0.01 -0.32 0.04 0.01 -0.23 -0.06 -0.02 0.33 4 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 5 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 0.03 0.02 6 1 0.00 0.00 0.00 0.14 0.00 -0.36 0.00 0.00 0.00 7 1 0.11 0.32 -0.17 -0.10 -0.30 0.15 -0.11 -0.31 0.16 8 1 -0.05 0.01 0.32 0.04 -0.01 -0.23 0.06 -0.02 -0.33 9 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 10 1 -0.11 -0.32 0.17 0.10 0.29 -0.15 -0.11 -0.31 0.16 11 1 0.05 -0.01 -0.32 -0.04 0.01 0.23 0.05 -0.02 -0.33 12 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 13 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 14 1 0.00 0.00 0.00 -0.14 0.00 0.36 0.00 0.00 0.00 15 1 0.11 -0.32 -0.17 0.10 -0.29 -0.15 0.11 -0.31 -0.16 16 1 -0.05 -0.01 0.32 -0.04 -0.01 0.23 -0.05 -0.01 0.33 37 38 39 A A A Frequencies -- 3316.9418 3319.5542 3372.6753 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0504 7.0343 7.4700 IR Inten -- 26.6624 0.0000 6.1585 Raman Activ -- 0.0008 321.3077 0.0032 Depolar (P) -- 0.1476 0.1399 0.7475 Depolar (U) -- 0.2573 0.2454 0.8555 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 2 1 -0.02 0.08 0.04 -0.04 0.12 0.06 -0.10 0.29 0.14 3 1 0.04 0.01 -0.21 0.04 0.02 -0.26 -0.06 -0.03 0.36 4 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 5 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 6 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 7 1 -0.02 -0.08 0.04 -0.04 -0.12 0.06 0.10 0.29 -0.14 8 1 0.04 -0.01 -0.22 0.04 -0.01 -0.26 0.06 -0.03 -0.36 9 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 10 1 -0.02 -0.08 0.04 0.04 0.12 -0.06 0.10 0.29 -0.14 11 1 0.04 -0.01 -0.21 -0.04 0.02 0.26 0.06 -0.03 -0.36 12 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 13 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 14 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 15 1 -0.02 0.08 0.04 0.04 -0.12 -0.06 -0.10 0.29 0.14 16 1 0.04 0.01 -0.21 -0.04 -0.01 0.26 -0.06 -0.03 0.36 40 41 42 A A A Frequencies -- 3378.2863 3378.6884 3383.1882 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4945 7.4896 7.5002 IR Inten -- 0.0018 0.0002 43.2864 Raman Activ -- 124.3656 93.0708 0.0053 Depolar (P) -- 0.6465 0.7499 0.7013 Depolar (U) -- 0.7853 0.8571 0.8245 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 2 1 -0.10 0.29 0.14 -0.09 0.27 0.13 0.09 -0.27 -0.13 3 1 -0.06 -0.03 0.36 -0.05 -0.03 0.37 0.06 0.03 -0.37 4 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 5 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 6 1 -0.06 0.00 0.16 0.00 0.00 0.00 0.06 0.00 -0.16 7 1 -0.09 -0.27 0.13 0.10 0.29 -0.14 0.09 0.27 -0.13 8 1 -0.06 0.03 0.34 0.06 -0.03 -0.39 0.06 -0.03 -0.37 9 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 10 1 0.09 0.28 -0.13 -0.10 -0.28 0.14 0.09 0.27 -0.13 11 1 0.06 -0.03 -0.34 -0.06 0.03 0.38 0.06 -0.03 -0.36 12 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 13 6 -0.01 0.02 0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 14 1 0.06 0.00 -0.16 0.00 0.00 0.00 0.06 0.00 -0.16 15 1 0.10 -0.29 -0.14 0.09 -0.27 -0.13 0.09 -0.27 -0.13 16 1 0.06 0.03 -0.36 0.05 0.03 -0.36 0.06 0.03 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.14325 447.40182 730.19498 X 0.99990 0.00003 -0.01385 Y -0.00003 1.00000 0.00000 Z 0.01385 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19359 0.11862 Rotational constants (GHZ): 4.59054 4.03383 2.47159 1 imaginary frequencies ignored. Zero-point vibrational energy 400711.3 (Joules/Mol) 95.77230 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.47 569.75 603.18 607.19 715.05 (Kelvin) 759.89 827.22 1260.56 1261.17 1302.45 1308.77 1466.32 1564.06 1578.47 1593.33 1633.45 1636.32 1676.08 1758.06 1794.71 1823.14 1967.88 2001.90 2031.25 2034.83 2266.39 2310.62 2413.73 2416.30 2418.10 2491.72 4746.89 4747.68 4753.77 4756.86 4772.33 4776.09 4852.52 4860.59 4861.17 4867.65 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466699 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495205 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.849 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.085 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813366D-57 -57.089714 -131.453924 Total V=0 0.129356D+14 13.111788 30.191008 Vib (Bot) 0.216919D-69 -69.663701 -160.406600 Vib (Bot) 1 0.948097D+00 -0.023147 -0.053299 Vib (Bot) 2 0.451410D+00 -0.345429 -0.795379 Vib (Bot) 3 0.419081D+00 -0.377702 -0.869690 Vib (Bot) 4 0.415423D+00 -0.381509 -0.878457 Vib (Bot) 5 0.331587D+00 -0.479403 -1.103865 Vib (Bot) 6 0.303333D+00 -0.518080 -1.192924 Vib (Bot) 7 0.266376D+00 -0.574504 -1.322845 Vib (V=0) 0.344985D+01 0.537801 1.238331 Vib (V=0) 1 0.157186D+01 0.196414 0.452261 Vib (V=0) 2 0.117363D+01 0.069529 0.160098 Vib (V=0) 3 0.115240D+01 0.061604 0.141849 Vib (V=0) 4 0.115006D+01 0.060720 0.139813 Vib (V=0) 5 0.109996D+01 0.041376 0.095272 Vib (V=0) 6 0.108482D+01 0.035356 0.081411 Vib (V=0) 7 0.106653D+01 0.027973 0.064411 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128289D+06 5.108190 11.762042 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001314 0.000035210 -0.000020526 2 1 -0.000012047 -0.000012899 0.000014865 3 1 0.000023990 -0.000024660 -0.000016176 4 6 -0.000020842 -0.000074434 0.000000466 5 6 0.000008663 0.000055400 0.000014914 6 1 -0.000000729 -0.000006327 0.000000789 7 1 -0.000012684 -0.000008655 -0.000011567 8 1 0.000029931 -0.000022767 0.000018520 9 6 -0.000015018 -0.000047978 -0.000017871 10 1 0.000017992 0.000015021 0.000018274 11 1 -0.000029031 0.000018979 -0.000019667 12 6 0.000047498 0.000103753 -0.000006032 13 6 -0.000031800 -0.000060217 0.000020345 14 1 0.000002526 0.000006565 0.000000906 15 1 0.000017296 0.000010887 -0.000013384 16 1 -0.000027059 0.000012121 0.000016145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103753 RMS 0.000028999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023195 RMS 0.000006142 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02907 0.00163 0.00600 0.00600 0.00631 Eigenvalues --- 0.00774 0.00813 0.00881 0.01221 0.01372 Eigenvalues --- 0.01512 0.01623 0.01637 0.01645 0.01731 Eigenvalues --- 0.01981 0.02028 0.02181 0.02328 0.02521 Eigenvalues --- 0.02941 0.03316 0.03756 0.04684 0.06440 Eigenvalues --- 0.06518 0.06734 0.08431 0.20343 0.23357 Eigenvalues --- 0.24016 0.25621 0.26220 0.26925 0.27648 Eigenvalues --- 0.28062 0.29712 0.31578 0.32472 0.32808 Eigenvalues --- 0.38941 0.39028 Eigenvectors required to have negative eigenvalues: R4 R21 R5 R24 R8 1 -0.30833 0.30831 -0.20186 0.20180 -0.20130 R22 R26 R6 R23 R9 1 0.20126 0.12484 -0.12478 0.12228 -0.12226 Angle between quadratic step and forces= 65.73 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024523 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R2 2.02994 0.00001 0.00000 0.00008 0.00008 2.03002 R3 2.62544 -0.00001 0.00000 -0.00010 -0.00010 2.62534 R4 3.81778 0.00000 0.00000 0.00028 0.00028 3.81806 R5 4.64353 0.00000 0.00000 -0.00022 -0.00022 4.64331 R6 4.51984 0.00001 0.00000 0.00086 0.00086 4.52070 R7 5.05870 -0.00001 0.00000 -0.00036 -0.00036 5.05834 R8 4.64339 0.00000 0.00000 -0.00008 -0.00008 4.64331 R9 4.52001 0.00001 0.00000 0.00069 0.00069 4.52070 R10 5.24819 0.00000 0.00000 -0.00066 -0.00066 5.24753 R11 2.62539 -0.00001 0.00000 -0.00006 -0.00006 2.62534 R12 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R13 5.05851 -0.00001 0.00000 -0.00017 -0.00017 5.05834 R14 5.24784 0.00000 0.00000 -0.00031 -0.00031 5.24753 R15 5.44076 -0.00002 0.00000 -0.00021 -0.00021 5.44054 R16 5.05808 -0.00001 0.00000 0.00026 0.00026 5.05834 R17 5.24669 0.00000 0.00000 0.00084 0.00084 5.24753 R18 2.03334 0.00000 0.00000 0.00000 0.00000 2.03333 R19 2.02994 0.00001 0.00000 0.00008 0.00008 2.03002 R20 5.05830 -0.00001 0.00000 0.00005 0.00005 5.05834 R21 3.81786 0.00001 0.00000 0.00020 0.00020 3.81806 R22 4.64348 0.00000 0.00000 -0.00017 -0.00017 4.64331 R23 4.52014 0.00001 0.00000 0.00056 0.00056 4.52070 R24 4.64337 0.00000 0.00000 -0.00006 -0.00006 4.64331 R25 5.24696 0.00000 0.00000 0.00057 0.00057 5.24753 R26 4.52016 0.00001 0.00000 0.00054 0.00054 4.52070 R27 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R28 2.02996 0.00000 0.00000 0.00006 0.00006 2.03002 R29 2.62547 -0.00002 0.00000 -0.00013 -0.00013 2.62534 R30 2.62544 -0.00002 0.00000 -0.00010 -0.00010 2.62534 R31 2.03307 -0.00001 0.00000 0.00000 0.00000 2.03306 R32 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R33 2.02997 0.00000 0.00000 0.00005 0.00005 2.03002 A1 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A2 2.07678 0.00001 0.00000 0.00029 0.00029 2.07708 A3 1.52037 -0.00001 0.00000 -0.00056 -0.00056 1.51981 A4 1.49274 0.00000 0.00000 0.00023 0.00023 1.49297 A5 2.28777 0.00000 0.00000 -0.00014 -0.00014 2.28763 A6 2.07496 -0.00001 0.00000 -0.00021 -0.00021 2.07474 A7 1.43515 0.00001 0.00000 0.00054 0.00054 1.43568 A8 2.14071 0.00000 0.00000 0.00021 0.00021 2.14092 A9 2.22239 0.00000 0.00000 -0.00011 -0.00011 2.22228 A10 0.76080 0.00000 0.00000 -0.00003 -0.00003 0.76077 A11 0.85157 0.00000 0.00000 0.00012 0.00012 0.85169 A12 0.85940 -0.00001 0.00000 -0.00010 -0.00010 0.85930 A13 2.10320 0.00001 0.00000 -0.00006 -0.00006 2.10314 A14 2.06282 0.00000 0.00000 0.00000 0.00000 2.06283 A15 1.67950 0.00000 0.00000 -0.00007 -0.00007 1.67943 A16 1.86646 0.00000 0.00000 -0.00005 -0.00005 1.86640 A17 2.06279 0.00000 0.00000 0.00004 0.00004 2.06283 A18 1.67935 0.00000 0.00000 0.00008 0.00008 1.67943 A19 1.86652 0.00000 0.00000 -0.00012 -0.00012 1.86640 A20 1.90996 0.00000 0.00000 -0.00034 -0.00034 1.90962 A21 1.51556 0.00000 0.00000 -0.00036 -0.00036 1.51520 A22 2.13781 0.00000 0.00000 -0.00014 -0.00014 2.13767 A23 1.90958 0.00000 0.00000 0.00004 0.00004 1.90962 A24 1.51512 0.00000 0.00000 0.00008 0.00008 1.51520 A25 0.93493 0.00000 0.00000 -0.00004 -0.00004 0.93489 A26 1.03779 -0.00001 0.00000 -0.00018 -0.00018 1.03761 A27 0.77044 0.00000 0.00000 -0.00003 -0.00003 0.77041 A28 1.03774 -0.00001 0.00000 -0.00013 -0.00013 1.03761 A29 0.95680 -0.00001 0.00000 -0.00029 -0.00029 0.95651 A30 0.77051 0.00000 0.00000 -0.00010 -0.00010 0.77041 A31 2.07685 0.00001 0.00000 0.00022 0.00022 2.07707 A32 2.07503 -0.00001 0.00000 -0.00029 -0.00029 2.07474 A33 2.22218 0.00000 0.00000 0.00009 0.00009 2.22228 A34 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A35 2.28781 -0.00001 0.00000 -0.00018 -0.00018 2.28763 A36 1.51996 -0.00001 0.00000 -0.00015 -0.00015 1.51981 A37 1.49308 0.00000 0.00000 -0.00010 -0.00010 1.49297 A38 1.43553 0.00001 0.00000 0.00016 0.00016 1.43569 A39 2.14079 0.00000 0.00000 0.00013 0.00013 2.14092 A40 0.85163 0.00000 0.00000 0.00005 0.00005 0.85169 A41 0.85942 -0.00001 0.00000 -0.00012 -0.00012 0.85930 A42 0.76079 0.00000 0.00000 -0.00002 -0.00002 0.76077 A43 0.76081 0.00000 0.00000 -0.00003 -0.00003 0.76077 A44 0.85161 0.00000 0.00000 0.00008 0.00008 0.85169 A45 1.52043 -0.00001 0.00000 -0.00062 -0.00062 1.51981 A46 1.43503 0.00001 0.00000 0.00065 0.00065 1.43568 A47 2.22250 0.00000 0.00000 -0.00022 -0.00022 2.22228 A48 0.85939 0.00000 0.00000 -0.00009 -0.00009 0.85930 A49 1.49284 0.00000 0.00000 0.00013 0.00013 1.49297 A50 2.14058 0.00001 0.00000 0.00034 0.00034 2.14092 A51 2.28788 0.00000 0.00000 -0.00025 -0.00025 2.28763 A52 1.98650 0.00000 0.00000 0.00001 0.00001 1.98651 A53 2.07673 0.00001 0.00000 0.00034 0.00034 2.07708 A54 2.07498 -0.00001 0.00000 -0.00024 -0.00024 2.07474 A55 0.93491 0.00000 0.00000 -0.00002 -0.00002 0.93489 A56 1.03777 0.00000 0.00000 -0.00016 -0.00016 1.03761 A57 1.67926 0.00001 0.00000 0.00018 0.00018 1.67943 A58 1.91007 0.00000 0.00000 -0.00045 -0.00045 1.90962 A59 0.77040 0.00000 0.00000 0.00001 0.00001 0.77041 A60 1.03770 0.00000 0.00000 -0.00009 -0.00009 1.03761 A61 0.95678 -0.00001 0.00000 -0.00027 -0.00027 0.95651 A62 1.86640 0.00000 0.00000 0.00000 0.00000 1.86640 A63 1.51570 -0.00001 0.00000 -0.00050 -0.00050 1.51520 A64 0.77049 0.00000 0.00000 -0.00009 -0.00009 0.77041 A65 2.13793 0.00000 0.00000 -0.00027 -0.00027 2.13767 A66 1.67942 0.00000 0.00000 0.00002 0.00002 1.67943 A67 1.90970 0.00000 0.00000 -0.00008 -0.00008 1.90962 A68 1.86638 0.00000 0.00000 0.00003 0.00003 1.86640 A69 1.51526 0.00000 0.00000 -0.00006 -0.00006 1.51520 A70 2.10310 0.00001 0.00000 0.00004 0.00004 2.10314 A71 2.06287 -0.00001 0.00000 -0.00004 -0.00004 2.06283 A72 2.06284 -0.00001 0.00000 -0.00001 -0.00001 2.06283 A73 0.85167 0.00000 0.00000 0.00002 0.00002 0.85169 A74 0.85945 -0.00001 0.00000 -0.00014 -0.00014 0.85930 A75 2.28790 -0.00001 0.00000 -0.00026 -0.00026 2.28763 A76 0.76080 0.00000 0.00000 -0.00002 -0.00002 0.76077 A77 2.22229 0.00000 0.00000 -0.00002 -0.00002 2.22228 A78 1.52001 -0.00001 0.00000 -0.00020 -0.00020 1.51981 A79 1.43551 0.00001 0.00000 0.00018 0.00018 1.43568 A80 1.49314 0.00000 0.00000 -0.00016 -0.00016 1.49297 A81 2.14076 0.00000 0.00000 0.00016 0.00016 2.14092 A82 2.07682 0.00001 0.00000 0.00025 0.00025 2.07707 A83 2.07498 -0.00001 0.00000 -0.00024 -0.00024 2.07474 A84 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 D1 -3.10255 0.00000 0.00000 -0.00013 -0.00013 -3.10268 D2 -0.31539 0.00000 0.00000 -0.00017 -0.00017 -0.31556 D3 -2.33935 0.00000 0.00000 -0.00017 -0.00017 -2.33952 D4 -1.98360 0.00001 0.00000 -0.00024 -0.00024 -1.98384 D5 0.62531 0.00000 0.00000 -0.00028 -0.00028 0.62503 D6 -2.87072 0.00000 0.00000 -0.00032 -0.00032 -2.87103 D7 1.38851 0.00000 0.00000 -0.00032 -0.00032 1.38819 D8 1.74426 0.00001 0.00000 -0.00039 -0.00039 1.74388 D9 -1.17403 0.00000 0.00000 -0.00079 -0.00079 -1.17482 D10 1.61313 0.00000 0.00000 -0.00083 -0.00083 1.61230 D11 -0.41083 0.00000 0.00000 -0.00083 -0.00083 -0.41166 D12 -0.05508 0.00000 0.00000 -0.00089 -0.00089 -0.05597 D13 2.54942 0.00001 0.00000 0.00048 0.00048 2.54989 D14 3.00826 0.00001 0.00000 0.00053 0.00053 3.00879 D15 2.15479 0.00001 0.00000 0.00077 0.00077 2.15555 D16 -1.98434 0.00000 0.00000 0.00068 0.00068 -1.98366 D17 3.09991 0.00000 0.00000 -0.00060 -0.00060 3.09930 D18 -2.72443 0.00001 0.00000 -0.00055 -0.00055 -2.72499 D19 2.70528 0.00001 0.00000 -0.00031 -0.00031 2.70496 D20 -1.43385 0.00000 0.00000 -0.00040 -0.00040 -1.43425 D21 2.07152 0.00000 0.00000 -0.00055 -0.00055 2.07097 D22 2.53036 0.00000 0.00000 -0.00050 -0.00050 2.52987 D23 1.67689 0.00000 0.00000 -0.00026 -0.00026 1.67663 D24 -2.46224 0.00000 0.00000 -0.00034 -0.00034 -2.46258 D25 2.02880 0.00000 0.00000 0.00060 0.00060 2.02941 D26 3.10279 0.00000 0.00000 -0.00010 -0.00010 3.10268 D27 -0.62481 0.00000 0.00000 -0.00022 -0.00022 -0.62503 D28 1.17500 0.00000 0.00000 -0.00018 -0.00018 1.17482 D29 0.31562 0.00000 0.00000 -0.00006 -0.00006 0.31556 D30 2.87121 0.00000 0.00000 -0.00018 -0.00018 2.87103 D31 -1.61217 0.00000 0.00000 -0.00014 -0.00014 -1.61230 D32 2.33991 0.00000 0.00000 -0.00039 -0.00039 2.33952 D33 -1.38768 0.00000 0.00000 -0.00051 -0.00051 -1.38819 D34 0.41213 -0.00001 0.00000 -0.00047 -0.00047 0.41166 D35 1.98438 -0.00001 0.00000 -0.00054 -0.00054 1.98384 D36 -1.74322 -0.00001 0.00000 -0.00066 -0.00066 -1.74388 D37 0.05659 -0.00001 0.00000 -0.00062 -0.00062 0.05597 D38 2.70530 0.00000 0.00000 -0.00033 -0.00033 2.70496 D39 1.67693 0.00000 0.00000 -0.00030 -0.00030 1.67663 D40 2.15480 0.00001 0.00000 0.00075 0.00075 2.15555 D41 -1.43388 0.00000 0.00000 -0.00037 -0.00037 -1.43425 D42 -2.46225 0.00000 0.00000 -0.00033 -0.00033 -2.46258 D43 -1.98438 0.00001 0.00000 0.00072 0.00072 -1.98366 D44 3.09994 0.00000 0.00000 -0.00064 -0.00064 3.09930 D45 2.07157 0.00000 0.00000 -0.00060 -0.00060 2.07097 D46 2.54945 0.00001 0.00000 0.00045 0.00045 2.54989 D47 -2.72437 0.00000 0.00000 -0.00061 -0.00061 -2.72499 D48 2.53044 0.00000 0.00000 -0.00057 -0.00057 2.52987 D49 3.00832 0.00001 0.00000 0.00047 0.00047 3.00879 D50 0.90343 0.00000 0.00000 -0.00062 -0.00062 0.90281 D51 -2.41951 0.00000 0.00000 -0.00014 -0.00014 -2.41965 D52 2.41939 0.00001 0.00000 0.00025 0.00025 2.41965 D53 3.14107 0.00000 0.00000 0.00052 0.00052 3.14159 D54 -1.69689 -0.00001 0.00000 -0.00081 -0.00081 -1.69770 D55 -3.14117 0.00000 0.00000 -0.00042 -0.00042 -3.14159 D56 -2.41950 0.00000 0.00000 -0.00015 -0.00015 -2.41965 D57 -3.14115 0.00000 0.00000 -0.00044 -0.00044 -3.14159 D58 1.69775 0.00001 0.00000 -0.00005 -0.00005 1.69770 D59 2.41943 0.00001 0.00000 0.00022 0.00022 2.41965 D60 -2.70503 0.00000 0.00000 0.00007 0.00007 -2.70496 D61 -1.67673 0.00000 0.00000 0.00010 0.00010 -1.67663 D62 -2.15584 -0.00001 0.00000 0.00029 0.00029 -2.15555 D63 1.43416 0.00000 0.00000 0.00008 0.00008 1.43425 D64 2.46247 0.00000 0.00000 0.00011 0.00011 2.46258 D65 1.98335 -0.00001 0.00000 0.00030 0.00030 1.98366 D66 -3.09893 0.00000 0.00000 -0.00038 -0.00038 -3.09930 D67 -2.07062 0.00000 0.00000 -0.00035 -0.00035 -2.07097 D68 -2.54974 -0.00001 0.00000 -0.00016 -0.00016 -2.54989 D69 2.72546 -0.00001 0.00000 -0.00048 -0.00048 2.72499 D70 -2.52942 0.00000 0.00000 -0.00045 -0.00045 -2.52986 D71 -3.00853 -0.00001 0.00000 -0.00026 -0.00026 -3.00879 D72 -2.54968 -0.00001 0.00000 -0.00021 -0.00021 -2.54989 D73 -3.00846 -0.00001 0.00000 -0.00032 -0.00032 -3.00879 D74 -2.15580 -0.00001 0.00000 0.00024 0.00024 -2.15555 D75 1.98335 0.00000 0.00000 0.00031 0.00031 1.98366 D76 -3.09889 0.00000 0.00000 -0.00041 -0.00041 -3.09930 D77 2.72552 -0.00001 0.00000 -0.00053 -0.00053 2.72499 D78 -2.70500 -0.00001 0.00000 0.00004 0.00004 -2.70496 D79 1.43414 0.00000 0.00000 0.00010 0.00010 1.43425 D80 -2.07056 0.00000 0.00000 -0.00041 -0.00041 -2.07097 D81 -2.52934 0.00000 0.00000 -0.00052 -0.00052 -2.52986 D82 -1.67668 0.00000 0.00000 0.00005 0.00005 -1.67663 D83 2.46247 0.00000 0.00000 0.00011 0.00011 2.46258 D84 2.02957 0.00000 0.00000 -0.00017 -0.00017 2.02941 D85 0.90272 0.00000 0.00000 0.00009 0.00009 0.90281 D86 -0.41083 0.00000 0.00000 -0.00083 -0.00083 -0.41166 D87 -0.05512 0.00001 0.00000 -0.00085 -0.00085 -0.05597 D88 -1.17393 0.00000 0.00000 -0.00089 -0.00089 -1.17482 D89 1.61323 0.00000 0.00000 -0.00092 -0.00092 1.61230 D90 -2.33949 0.00000 0.00000 -0.00003 -0.00003 -2.33952 D91 -1.98378 0.00001 0.00000 -0.00005 -0.00005 -1.98384 D92 -3.10259 0.00000 0.00000 -0.00009 -0.00009 -3.10268 D93 -0.31544 0.00000 0.00000 -0.00013 -0.00013 -0.31556 D94 1.38845 0.00000 0.00000 -0.00025 -0.00025 1.38819 D95 1.74416 0.00001 0.00000 -0.00028 -0.00028 1.74388 D96 0.62535 0.00000 0.00000 -0.00032 -0.00032 0.62503 D97 -2.87068 0.00000 0.00000 -0.00035 -0.00035 -2.87103 D98 0.41212 -0.00001 0.00000 -0.00046 -0.00046 0.41166 D99 2.34005 -0.00001 0.00000 -0.00052 -0.00052 2.33952 D100 -1.38770 0.00000 0.00000 -0.00049 -0.00049 -1.38819 D101 0.05661 -0.00001 0.00000 -0.00063 -0.00063 0.05597 D102 1.98453 -0.00001 0.00000 -0.00069 -0.00069 1.98384 D103 -1.74321 -0.00001 0.00000 -0.00067 -0.00067 -1.74388 D104 1.17489 0.00000 0.00000 -0.00008 -0.00008 1.17482 D105 3.10282 0.00000 0.00000 -0.00014 -0.00014 3.10268 D106 -0.62492 0.00000 0.00000 -0.00011 -0.00011 -0.62503 D107 -1.61227 0.00000 0.00000 -0.00004 -0.00004 -1.61230 D108 0.31566 0.00000 0.00000 -0.00010 -0.00010 0.31556 D109 2.87110 0.00000 0.00000 -0.00007 -0.00007 2.87103 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001517 0.001800 YES RMS Displacement 0.000245 0.001200 YES Predicted change in Energy=-1.033022D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0203 -DE/DX = 0.0 ! ! R5 R(1,10) 2.4572 -DE/DX = 0.0 ! ! R6 R(1,11) 2.3918 -DE/DX = 0.0 ! ! R7 R(1,12) 2.6769 -DE/DX = 0.0 ! ! R8 R(2,9) 2.4572 -DE/DX = 0.0 ! ! R9 R(3,9) 2.3919 -DE/DX = 0.0 ! ! R10 R(3,12) 2.7772 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0759 -DE/DX = 0.0 ! ! R13 R(4,9) 2.6768 -DE/DX = 0.0 ! ! R14 R(4,11) 2.777 -DE/DX = 0.0 ! ! R15 R(4,12) 2.8791 -DE/DX = 0.0 ! ! R16 R(4,13) 2.6766 -DE/DX = 0.0 ! ! R17 R(4,16) 2.7764 -DE/DX = 0.0 ! ! R18 R(5,7) 1.076 -DE/DX = 0.0 ! ! R19 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R20 R(5,12) 2.6767 -DE/DX = 0.0 ! ! R21 R(5,13) 2.0203 -DE/DX = 0.0 ! ! R22 R(5,15) 2.4572 -DE/DX = 0.0 ! ! R23 R(5,16) 2.392 -DE/DX = 0.0 ! ! R24 R(7,13) 2.4572 -DE/DX = 0.0 ! ! R25 R(8,12) 2.7766 -DE/DX = 0.0 ! ! R26 R(8,13) 2.392 -DE/DX = 0.0 ! ! R27 R(9,10) 1.076 -DE/DX = 0.0 ! ! R28 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R29 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R30 R(12,13) 1.3893 -DE/DX = 0.0 ! ! R31 R(12,14) 1.0759 -DE/DX = 0.0 ! ! R32 R(13,15) 1.076 -DE/DX = 0.0 ! ! R33 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8187 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.9908 -DE/DX = 0.0 ! ! A3 A(2,1,10) 87.1106 -DE/DX = 0.0 ! ! A4 A(2,1,11) 85.5279 -DE/DX = 0.0 ! ! A5 A(2,1,12) 131.0796 -DE/DX = 0.0 ! ! A6 A(3,1,4) 118.8863 -DE/DX = 0.0 ! ! A7 A(3,1,10) 82.2279 -DE/DX = 0.0 ! ! A8 A(3,1,11) 122.6537 -DE/DX = 0.0 ! ! A9 A(4,1,10) 127.3337 -DE/DX = 0.0 ! ! A10 A(10,1,11) 43.5909 -DE/DX = 0.0 ! ! A11 A(10,1,12) 48.7912 -DE/DX = 0.0 ! ! A12 A(11,1,12) 49.2399 -DE/DX = 0.0 ! ! A13 A(1,4,5) 120.5046 -DE/DX = 0.0 ! ! A14 A(1,4,6) 118.1911 -DE/DX = 0.0 ! ! A15 A(1,4,13) 96.2285 -DE/DX = 0.0 ! ! A16 A(1,4,16) 106.94 -DE/DX = 0.0 ! ! A17 A(5,4,6) 118.189 -DE/DX = 0.0 ! ! A18 A(5,4,9) 96.2196 -DE/DX = 0.0 ! ! A19 A(5,4,11) 106.9438 -DE/DX = 0.0 ! ! A20 A(6,4,9) 109.4326 -DE/DX = 0.0 ! ! A21 A(6,4,11) 86.8353 -DE/DX = 0.0 ! ! A22 A(6,4,12) 122.4873 -DE/DX = 0.0 ! ! A23 A(6,4,13) 109.411 -DE/DX = 0.0 ! ! A24 A(6,4,16) 86.81 -DE/DX = 0.0 ! ! A25 A(9,4,13) 53.5678 -DE/DX = 0.0 ! ! A26 A(9,4,16) 59.4609 -DE/DX = 0.0 ! ! A27 A(11,4,12) 44.1429 -DE/DX = 0.0 ! ! A28 A(11,4,13) 59.4583 -DE/DX = 0.0 ! ! A29 A(11,4,16) 54.8207 -DE/DX = 0.0 ! ! A30 A(12,4,16) 44.1471 -DE/DX = 0.0 ! ! A31 A(4,5,7) 118.995 -DE/DX = 0.0 ! ! A32 A(4,5,8) 118.8905 -DE/DX = 0.0 ! ! A33 A(4,5,15) 127.3218 -DE/DX = 0.0 ! ! A34 A(7,5,8) 113.8187 -DE/DX = 0.0 ! ! A35 A(7,5,12) 131.0817 -DE/DX = 0.0 ! ! A36 A(7,5,15) 87.0871 -DE/DX = 0.0 ! ! A37 A(7,5,16) 85.5471 -DE/DX = 0.0 ! ! A38 A(8,5,15) 82.2497 -DE/DX = 0.0 ! ! A39 A(8,5,16) 122.6581 -DE/DX = 0.0 ! ! A40 A(12,5,15) 48.7951 -DE/DX = 0.0 ! ! A41 A(12,5,16) 49.2412 -DE/DX = 0.0 ! ! A42 A(15,5,16) 43.5902 -DE/DX = 0.0 ! ! A43 A(2,9,3) 43.5909 -DE/DX = 0.0 ! ! A44 A(2,9,4) 48.7934 -DE/DX = 0.0 ! ! A45 A(2,9,10) 87.1144 -DE/DX = 0.0 ! ! A46 A(2,9,11) 82.2212 -DE/DX = 0.0 ! ! A47 A(2,9,12) 127.3398 -DE/DX = 0.0 ! ! A48 A(3,9,4) 49.2396 -DE/DX = 0.0 ! ! A49 A(3,9,10) 85.5337 -DE/DX = 0.0 ! ! A50 A(3,9,11) 122.6463 -DE/DX = 0.0 ! ! A51 A(4,9,10) 131.0859 -DE/DX = 0.0 ! ! A52 A(10,9,11) 113.818 -DE/DX = 0.0 ! ! A53 A(10,9,12) 118.9879 -DE/DX = 0.0 ! ! A54 A(11,9,12) 118.8877 -DE/DX = 0.0 ! ! A55 A(1,12,5) 53.5663 -DE/DX = 0.0 ! ! A56 A(1,12,8) 59.46 -DE/DX = 0.0 ! ! A57 A(1,12,13) 96.2143 -DE/DX = 0.0 ! ! A58 A(1,12,14) 109.439 -DE/DX = 0.0 ! ! A59 A(3,12,4) 44.1408 -DE/DX = 0.0 ! ! A60 A(3,12,5) 59.4557 -DE/DX = 0.0 ! ! A61 A(3,12,8) 54.8197 -DE/DX = 0.0 ! ! A62 A(3,12,13) 106.9371 -DE/DX = 0.0 ! ! A63 A(3,12,14) 86.8433 -DE/DX = 0.0 ! ! A64 A(4,12,8) 44.146 -DE/DX = 0.0 ! ! A65 A(4,12,14) 122.4946 -DE/DX = 0.0 ! ! A66 A(5,12,9) 96.2236 -DE/DX = 0.0 ! ! A67 A(5,12,14) 109.4177 -DE/DX = 0.0 ! ! A68 A(8,12,9) 106.9355 -DE/DX = 0.0 ! ! A69 A(8,12,14) 86.8181 -DE/DX = 0.0 ! ! A70 A(9,12,13) 120.4989 -DE/DX = 0.0 ! ! A71 A(9,12,14) 118.1936 -DE/DX = 0.0 ! ! A72 A(13,12,14) 118.192 -DE/DX = 0.0 ! ! A73 A(4,13,7) 48.7968 -DE/DX = 0.0 ! ! A74 A(4,13,8) 49.2426 -DE/DX = 0.0 ! ! A75 A(4,13,15) 131.0868 -DE/DX = 0.0 ! ! A76 A(7,13,8) 43.5903 -DE/DX = 0.0 ! ! A77 A(7,13,12) 127.3281 -DE/DX = 0.0 ! ! A78 A(7,13,15) 87.0899 -DE/DX = 0.0 ! ! A79 A(7,13,16) 82.2484 -DE/DX = 0.0 ! ! A80 A(8,13,15) 85.5505 -DE/DX = 0.0 ! ! A81 A(8,13,16) 122.6566 -DE/DX = 0.0 ! ! A82 A(12,13,15) 118.9931 -DE/DX = 0.0 ! ! A83 A(12,13,16) 118.8877 -DE/DX = 0.0 ! ! A84 A(15,13,16) 113.8188 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.7631 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -18.0708 -DE/DX = 0.0 ! ! D3 D(2,1,4,13) -134.035 -DE/DX = 0.0 ! ! D4 D(2,1,4,16) -113.6521 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 35.8278 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -164.4799 -DE/DX = 0.0 ! ! D7 D(3,1,4,13) 79.556 -DE/DX = 0.0 ! ! D8 D(3,1,4,16) 99.9389 -DE/DX = 0.0 ! ! D9 D(10,1,4,5) -67.2669 -DE/DX = 0.0 ! ! D10 D(10,1,4,6) 92.4255 -DE/DX = 0.0 ! ! D11 D(10,1,4,13) -23.5387 -DE/DX = 0.0 ! ! D12 D(10,1,4,16) -3.1558 -DE/DX = 0.0 ! ! D13 D(2,1,12,5) 146.0709 -DE/DX = 0.0 ! ! D14 D(2,1,12,8) 172.3606 -DE/DX = 0.0 ! ! D15 D(2,1,12,13) 123.4601 -DE/DX = 0.0 ! ! D16 D(2,1,12,14) -113.6944 -DE/DX = 0.0 ! ! D17 D(10,1,12,5) 177.6117 -DE/DX = 0.0 ! ! D18 D(10,1,12,8) -156.0986 -DE/DX = 0.0 ! ! D19 D(10,1,12,13) 155.0009 -DE/DX = 0.0 ! ! D20 D(10,1,12,14) -82.1536 -DE/DX = 0.0 ! ! D21 D(11,1,12,5) 118.6894 -DE/DX = 0.0 ! ! D22 D(11,1,12,8) 144.9791 -DE/DX = 0.0 ! ! D23 D(11,1,12,13) 96.0787 -DE/DX = 0.0 ! ! D24 D(11,1,12,14) -141.0759 -DE/DX = 0.0 ! ! D25 D(1,3,9,12) 116.242 -DE/DX = 0.0 ! ! D26 D(1,4,5,7) 177.7765 -DE/DX = 0.0 ! ! D27 D(1,4,5,8) -35.799 -DE/DX = 0.0 ! ! D28 D(1,4,5,15) 67.3224 -DE/DX = 0.0 ! ! D29 D(6,4,5,7) 18.0837 -DE/DX = 0.0 ! ! D30 D(6,4,5,8) 164.5082 -DE/DX = 0.0 ! ! D31 D(6,4,5,15) -92.3703 -DE/DX = 0.0 ! ! D32 D(9,4,5,7) 134.0671 -DE/DX = 0.0 ! ! D33 D(9,4,5,8) -79.5084 -DE/DX = 0.0 ! ! D34 D(9,4,5,15) 23.6131 -DE/DX = 0.0 ! ! D35 D(11,4,5,7) 113.6964 -DE/DX = 0.0 ! ! D36 D(11,4,5,8) -99.8791 -DE/DX = 0.0 ! ! D37 D(11,4,5,15) 3.2423 -DE/DX = 0.0 ! ! D38 D(5,4,9,2) 155.0022 -DE/DX = 0.0 ! ! D39 D(5,4,9,3) 96.0808 -DE/DX = 0.0 ! ! D40 D(5,4,9,10) 123.4611 -DE/DX = 0.0 ! ! D41 D(6,4,9,2) -82.1554 -DE/DX = 0.0 ! ! D42 D(6,4,9,3) -141.0767 -DE/DX = 0.0 ! ! D43 D(6,4,9,10) -113.6964 -DE/DX = 0.0 ! ! D44 D(13,4,9,2) 177.6136 -DE/DX = 0.0 ! ! D45 D(13,4,9,3) 118.6923 -DE/DX = 0.0 ! ! D46 D(13,4,9,10) 146.0726 -DE/DX = 0.0 ! ! D47 D(16,4,9,2) -156.0951 -DE/DX = 0.0 ! ! D48 D(16,4,9,3) 144.9835 -DE/DX = 0.0 ! ! D49 D(16,4,9,10) 172.3638 -DE/DX = 0.0 ! ! D50 D(9,4,11,1) 51.763 -DE/DX = 0.0 ! ! D51 D(6,4,12,3) -138.6277 -DE/DX = 0.0 ! ! D52 D(6,4,12,8) 138.6211 -DE/DX = 0.0 ! ! D53 D(6,4,12,14) 179.97 -DE/DX = 0.0 ! ! D54 D(11,4,12,3) -97.2248 -DE/DX = 0.0 ! ! D55 D(11,4,12,8) -179.976 -DE/DX = 0.0 ! ! D56 D(11,4,12,14) -138.6272 -DE/DX = 0.0 ! ! D57 D(16,4,12,3) -179.9748 -DE/DX = 0.0 ! ! D58 D(16,4,12,8) 97.274 -DE/DX = 0.0 ! ! D59 D(16,4,12,14) 138.6228 -DE/DX = 0.0 ! ! D60 D(1,4,13,7) -154.987 -DE/DX = 0.0 ! ! D61 D(1,4,13,8) -96.0696 -DE/DX = 0.0 ! ! D62 D(1,4,13,15) -123.5207 -DE/DX = 0.0 ! ! D63 D(6,4,13,7) 82.1715 -DE/DX = 0.0 ! ! D64 D(6,4,13,8) 141.0889 -DE/DX = 0.0 ! ! D65 D(6,4,13,15) 113.6378 -DE/DX = 0.0 ! ! D66 D(9,4,13,7) -177.5555 -DE/DX = 0.0 ! ! D67 D(9,4,13,8) -118.6381 -DE/DX = 0.0 ! ! D68 D(9,4,13,15) -146.0892 -DE/DX = 0.0 ! ! D69 D(11,4,13,7) 156.1575 -DE/DX = 0.0 ! ! D70 D(11,4,13,8) -144.9251 -DE/DX = 0.0 ! ! D71 D(11,4,13,15) -172.3762 -DE/DX = 0.0 ! ! D72 D(7,5,12,1) -146.0862 -DE/DX = 0.0 ! ! D73 D(7,5,12,3) -172.3723 -DE/DX = 0.0 ! ! D74 D(7,5,12,9) -123.5182 -DE/DX = 0.0 ! ! D75 D(7,5,12,14) 113.6376 -DE/DX = 0.0 ! ! D76 D(15,5,12,1) -177.5533 -DE/DX = 0.0 ! ! D77 D(15,5,12,3) 156.1605 -DE/DX = 0.0 ! ! D78 D(15,5,12,9) -154.9854 -DE/DX = 0.0 ! ! D79 D(15,5,12,14) 82.1704 -DE/DX = 0.0 ! ! D80 D(16,5,12,1) -118.6346 -DE/DX = 0.0 ! ! D81 D(16,5,12,3) -144.9207 -DE/DX = 0.0 ! ! D82 D(16,5,12,9) -96.0666 -DE/DX = 0.0 ! ! D83 D(16,5,12,14) 141.0892 -DE/DX = 0.0 ! ! D84 D(13,5,16,4) 116.2859 -DE/DX = 0.0 ! ! D85 D(5,8,12,13) 51.7222 -DE/DX = 0.0 ! ! D86 D(2,9,12,5) -23.5388 -DE/DX = 0.0 ! ! D87 D(2,9,12,8) -3.1581 -DE/DX = 0.0 ! ! D88 D(2,9,12,13) -67.261 -DE/DX = 0.0 ! ! D89 D(2,9,12,14) 92.4311 -DE/DX = 0.0 ! ! D90 D(10,9,12,5) -134.0432 -DE/DX = 0.0 ! ! D91 D(10,9,12,8) -113.6625 -DE/DX = 0.0 ! ! D92 D(10,9,12,13) -177.7655 -DE/DX = 0.0 ! ! D93 D(10,9,12,14) -18.0733 -DE/DX = 0.0 ! ! D94 D(11,9,12,5) 79.5521 -DE/DX = 0.0 ! ! D95 D(11,9,12,8) 99.9328 -DE/DX = 0.0 ! ! D96 D(11,9,12,13) 35.8298 -DE/DX = 0.0 ! ! D97 D(11,9,12,14) -164.4781 -DE/DX = 0.0 ! ! D98 D(1,12,13,7) 23.6127 -DE/DX = 0.0 ! ! D99 D(1,12,13,15) 134.0747 -DE/DX = 0.0 ! ! D100 D(1,12,13,16) -79.5092 -DE/DX = 0.0 ! ! D101 D(3,12,13,7) 3.2434 -DE/DX = 0.0 ! ! D102 D(3,12,13,15) 113.7054 -DE/DX = 0.0 ! ! D103 D(3,12,13,16) -99.8785 -DE/DX = 0.0 ! ! D104 D(9,12,13,7) 67.3164 -DE/DX = 0.0 ! ! D105 D(9,12,13,15) 177.7784 -DE/DX = 0.0 ! ! D106 D(9,12,13,16) -35.8054 -DE/DX = 0.0 ! ! D107 D(14,12,13,7) -92.376 -DE/DX = 0.0 ! ! D108 D(14,12,13,15) 18.086 -DE/DX = 0.0 ! ! D109 D(14,12,13,16) 164.5021 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-269|Freq|RHF|3-21G|C6H10|LKR09|12-Dec-2011|0||#N Geom=Al lCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Requi red||0,1|C,0.7891422076,-2.5173636988,1.2079494998|H,1.0072999469,-2.0 001847163,2.1259344537|H,0.8639943169,-3.586259514,1.2838819367|C,1.10 28783253,-1.9067222657,0.0000981406|C,0.7928719593,-2.5256133869,-1.20 4485345|H,1.2727892091,-0.844374764,-0.0032969899|H,1.0140387509,-2.01 48831983,-2.1253568731|H,0.8674733277,-3.5950383114,-1.2728034533|C,-1 .2293241765,-2.4317663627,1.2045423398|H,-1.4504218407,-2.9429902732,2 .1251578084|H,-1.3042906,-1.3623910427,1.2733544877|C,-1.5394373742,-3 .0501918712,-0.0002984637|C,-1.2255947757,-2.4390357254,-1.2078603949| H,-1.7094822139,-4.1125162906,0.0026207748|H,-1.4440040008,-2.95562951 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 12 16:26:19 2011.