Entering Link 1 = C:\G09W\l1.exe PID= 516. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 27-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\ll4310\Desktop\Module 3 Third year labs\Chair and Boat\cha ir_guess_tsopt+freq.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 ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.19682 0.40504 1.16753 C -1.30976 0.45653 0.10053 H -2.28447 -0.47087 1.77978 H -2.82218 1.24364 1.41052 C -1.14768 1.55762 -0.72974 H -0.70876 -0.4136 -0.09573 H -0.4477 1.54702 -1.54194 H -1.72058 2.45381 -0.58145 C -0.67568 1.04084 2.62421 C -0.50929 2.15434 1.81153 H -1.34686 1.05434 3.46032 H -0.13514 0.13175 2.43777 C 0.34187 2.2029 0.71556 H -1.07698 3.03718 2.0464 H 0.43467 3.08886 0.11872 H 0.93316 1.35182 0.43374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0723 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.074 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.2 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.5145 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.53 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.4369 calculate D2E/DX2 analytically ! ! R8 R(2,5) 1.3885 calculate D2E/DX2 analytically ! ! R9 R(2,6) 1.0756 calculate D2E/DX2 analytically ! ! R10 R(2,9) 2.6669 calculate D2E/DX2 analytically ! ! R11 R(2,10) 2.5399 calculate D2E/DX2 analytically ! ! R12 R(2,12) 2.6359 calculate D2E/DX2 analytically ! ! R13 R(2,13) 2.4811 calculate D2E/DX2 analytically ! ! R14 R(2,16) 2.4379 calculate D2E/DX2 analytically ! ! R15 R(3,9) 2.3636 calculate D2E/DX2 analytically ! ! R16 R(4,9) 2.4742 calculate D2E/DX2 analytically ! ! R17 R(4,10) 2.5179 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(5,10) 2.6873 calculate D2E/DX2 analytically ! ! R21 R(5,13) 2.1735 calculate D2E/DX2 analytically ! ! R22 R(5,15) 2.3598 calculate D2E/DX2 analytically ! ! R23 R(5,16) 2.3929 calculate D2E/DX2 analytically ! ! R24 R(7,13) 2.4799 calculate D2E/DX2 analytically ! ! R25 R(8,10) 2.6988 calculate D2E/DX2 analytically ! ! R26 R(8,13) 2.4493 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.3885 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.0723 calculate D2E/DX2 analytically ! ! R29 R(9,12) 1.074 calculate D2E/DX2 analytically ! ! R30 R(10,13) 1.3885 calculate D2E/DX2 analytically ! ! R31 R(10,14) 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) 121.4185 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.1251 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 118.1809 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 117.4564 calculate D2E/DX2 analytically ! ! A5 A(3,1,10) 118.4844 calculate D2E/DX2 analytically ! ! A6 A(3,1,11) 73.7191 calculate D2E/DX2 analytically ! ! A7 A(3,1,12) 71.3326 calculate D2E/DX2 analytically ! ! A8 A(4,1,11) 77.8882 calculate D2E/DX2 analytically ! ! A9 A(4,1,12) 117.5331 calculate D2E/DX2 analytically ! ! A10 A(10,1,11) 50.4973 calculate D2E/DX2 analytically ! ! A11 A(10,1,12) 51.4454 calculate D2E/DX2 analytically ! ! A12 A(11,1,12) 43.297 calculate D2E/DX2 analytically ! ! A13 A(1,2,5) 124.2957 calculate D2E/DX2 analytically ! ! A14 A(1,2,6) 117.8522 calculate D2E/DX2 analytically ! ! A15 A(1,2,13) 105.1224 calculate D2E/DX2 analytically ! ! A16 A(1,2,16) 119.7581 calculate D2E/DX2 analytically ! ! A17 A(5,2,6) 117.852 calculate D2E/DX2 analytically ! ! A18 A(5,2,9) 111.367 calculate D2E/DX2 analytically ! ! A19 A(5,2,12) 125.162 calculate D2E/DX2 analytically ! ! A20 A(6,2,9) 102.5363 calculate D2E/DX2 analytically ! ! A21 A(6,2,10) 119.1829 calculate D2E/DX2 analytically ! ! A22 A(6,2,12) 79.2286 calculate D2E/DX2 analytically ! ! A23 A(6,2,13) 104.0447 calculate D2E/DX2 analytically ! ! A24 A(6,2,16) 78.927 calculate D2E/DX2 analytically ! ! A25 A(9,2,13) 56.8349 calculate D2E/DX2 analytically ! ! A26 A(9,2,16) 64.6246 calculate D2E/DX2 analytically ! ! A27 A(10,2,12) 49.0486 calculate D2E/DX2 analytically ! ! A28 A(10,2,16) 51.1321 calculate D2E/DX2 analytically ! ! A29 A(12,2,13) 64.5504 calculate D2E/DX2 analytically ! ! A30 A(12,2,16) 60.9263 calculate D2E/DX2 analytically ! ! A31 A(2,5,7) 121.4185 calculate D2E/DX2 analytically ! ! A32 A(2,5,8) 121.1251 calculate D2E/DX2 analytically ! ! A33 A(2,5,15) 112.2005 calculate D2E/DX2 analytically ! ! A34 A(7,5,8) 117.4564 calculate D2E/DX2 analytically ! ! A35 A(7,5,10) 124.2919 calculate D2E/DX2 analytically ! ! A36 A(7,5,15) 80.8519 calculate D2E/DX2 analytically ! ! A37 A(7,5,16) 78.4494 calculate D2E/DX2 analytically ! ! A38 A(8,5,15) 76.5006 calculate D2E/DX2 analytically ! ! A39 A(8,5,16) 117.9379 calculate D2E/DX2 analytically ! ! A40 A(10,5,15) 49.9543 calculate D2E/DX2 analytically ! ! A41 A(10,5,16) 49.6632 calculate D2E/DX2 analytically ! ! A42 A(15,5,16) 45.4018 calculate D2E/DX2 analytically ! ! A43 A(2,9,3) 50.2052 calculate D2E/DX2 analytically ! ! A44 A(2,9,4) 49.2694 calculate D2E/DX2 analytically ! ! A45 A(2,9,11) 126.2862 calculate D2E/DX2 analytically ! ! A46 A(3,9,4) 44.493 calculate D2E/DX2 analytically ! ! A47 A(3,9,10) 112.6663 calculate D2E/DX2 analytically ! ! A48 A(3,9,11) 81.9858 calculate D2E/DX2 analytically ! ! A49 A(3,9,12) 74.8806 calculate D2E/DX2 analytically ! ! A50 A(4,9,11) 80.7019 calculate D2E/DX2 analytically ! ! A51 A(4,9,12) 114.8903 calculate D2E/DX2 analytically ! ! A52 A(10,9,11) 121.4185 calculate D2E/DX2 analytically ! ! A53 A(10,9,12) 121.1251 calculate D2E/DX2 analytically ! ! A54 A(11,9,12) 117.4564 calculate D2E/DX2 analytically ! ! A55 A(1,10,5) 56.2128 calculate D2E/DX2 analytically ! ! A56 A(1,10,8) 63.1842 calculate D2E/DX2 analytically ! ! A57 A(1,10,13) 103.5074 calculate D2E/DX2 analytically ! ! A58 A(1,10,14) 105.8276 calculate D2E/DX2 analytically ! ! A59 A(2,10,4) 50.3139 calculate D2E/DX2 analytically ! ! A60 A(2,10,8) 48.3472 calculate D2E/DX2 analytically ! ! A61 A(2,10,14) 121.9681 calculate D2E/DX2 analytically ! ! A62 A(4,10,5) 63.3113 calculate D2E/DX2 analytically ! ! A63 A(4,10,8) 59.1109 calculate D2E/DX2 analytically ! ! A64 A(4,10,13) 116.7458 calculate D2E/DX2 analytically ! ! A65 A(4,10,14) 81.1892 calculate D2E/DX2 analytically ! ! A66 A(5,10,9) 110.2999 calculate D2E/DX2 analytically ! ! A67 A(5,10,14) 105.2703 calculate D2E/DX2 analytically ! ! A68 A(8,10,9) 123.6536 calculate D2E/DX2 analytically ! ! A69 A(8,10,14) 82.2784 calculate D2E/DX2 analytically ! ! A70 A(9,10,13) 124.2957 calculate D2E/DX2 analytically ! ! A71 A(9,10,14) 117.8522 calculate D2E/DX2 analytically ! ! A72 A(13,10,14) 117.852 calculate D2E/DX2 analytically ! ! A73 A(2,13,7) 51.4092 calculate D2E/DX2 analytically ! ! A74 A(2,13,8) 51.7051 calculate D2E/DX2 analytically ! ! A75 A(2,13,15) 120.0797 calculate D2E/DX2 analytically ! ! A76 A(7,13,8) 43.6914 calculate D2E/DX2 analytically ! ! A77 A(7,13,10) 120.9374 calculate D2E/DX2 analytically ! ! A78 A(7,13,15) 74.8935 calculate D2E/DX2 analytically ! ! A79 A(7,13,16) 74.1472 calculate D2E/DX2 analytically ! ! A80 A(8,13,15) 72.1501 calculate D2E/DX2 analytically ! ! A81 A(8,13,16) 113.9444 calculate D2E/DX2 analytically ! ! A82 A(10,13,15) 121.4185 calculate D2E/DX2 analytically ! ! A83 A(10,13,16) 121.1251 calculate D2E/DX2 analytically ! ! A84 A(15,13,16) 117.4564 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -179.9986 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 0.0014 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,13) -115.2835 calculate D2E/DX2 analytically ! ! D4 D(3,1,2,16) -92.9729 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,5) 0.003 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,6) -179.997 calculate D2E/DX2 analytically ! ! D7 D(4,1,2,13) 64.7182 calculate D2E/DX2 analytically ! ! D8 D(4,1,2,16) 87.0287 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,5) -92.6018 calculate D2E/DX2 analytically ! ! D10 D(11,1,2,6) 87.3981 calculate D2E/DX2 analytically ! ! D11 D(11,1,2,13) -27.8867 calculate D2E/DX2 analytically ! ! D12 D(11,1,2,16) -5.5762 calculate D2E/DX2 analytically ! ! D13 D(3,1,10,5) 145.826 calculate D2E/DX2 analytically ! ! D14 D(3,1,10,8) 171.3006 calculate D2E/DX2 analytically ! ! D15 D(3,1,10,13) 119.279 calculate D2E/DX2 analytically ! ! D16 D(3,1,10,14) -116.1439 calculate D2E/DX2 analytically ! ! D17 D(11,1,10,5) 176.4301 calculate D2E/DX2 analytically ! ! D18 D(11,1,10,8) -158.0953 calculate D2E/DX2 analytically ! ! D19 D(11,1,10,13) 149.8831 calculate D2E/DX2 analytically ! ! D20 D(11,1,10,14) -85.5398 calculate D2E/DX2 analytically ! ! D21 D(12,1,10,5) 119.7374 calculate D2E/DX2 analytically ! ! D22 D(12,1,10,8) 145.212 calculate D2E/DX2 analytically ! ! D23 D(12,1,10,13) 93.1905 calculate D2E/DX2 analytically ! ! D24 D(12,1,10,14) -142.2325 calculate D2E/DX2 analytically ! ! D25 D(1,2,5,7) -179.9992 calculate D2E/DX2 analytically ! ! D26 D(1,2,5,8) 0.0024 calculate D2E/DX2 analytically ! ! D27 D(1,2,5,15) 87.2455 calculate D2E/DX2 analytically ! ! D28 D(6,2,5,7) 0.0008 calculate D2E/DX2 analytically ! ! D29 D(6,2,5,8) -179.9976 calculate D2E/DX2 analytically ! ! D30 D(6,2,5,15) -92.7544 calculate D2E/DX2 analytically ! ! D31 D(9,2,5,7) 118.0575 calculate D2E/DX2 analytically ! ! D32 D(9,2,5,8) -61.9409 calculate D2E/DX2 analytically ! ! D33 D(9,2,5,15) 25.3022 calculate D2E/DX2 analytically ! ! D34 D(12,2,5,7) 96.5274 calculate D2E/DX2 analytically ! ! D35 D(12,2,5,8) -83.471 calculate D2E/DX2 analytically ! ! D36 D(12,2,5,15) 3.7721 calculate D2E/DX2 analytically ! ! D37 D(5,2,9,3) 147.9088 calculate D2E/DX2 analytically ! ! D38 D(5,2,9,4) 88.4315 calculate D2E/DX2 analytically ! ! D39 D(5,2,9,11) 114.703 calculate D2E/DX2 analytically ! ! D40 D(6,2,9,3) -85.1555 calculate D2E/DX2 analytically ! ! D41 D(6,2,9,4) -144.6328 calculate D2E/DX2 analytically ! ! D42 D(6,2,9,11) -118.3613 calculate D2E/DX2 analytically ! ! D43 D(13,2,9,3) 176.1207 calculate D2E/DX2 analytically ! ! D44 D(13,2,9,4) 116.6434 calculate D2E/DX2 analytically ! ! D45 D(13,2,9,11) 142.9149 calculate D2E/DX2 analytically ! ! D46 D(16,2,9,3) -156.2973 calculate D2E/DX2 analytically ! ! D47 D(16,2,9,4) 144.2254 calculate D2E/DX2 analytically ! ! D48 D(16,2,9,11) 170.4969 calculate D2E/DX2 analytically ! ! D49 D(6,2,10,4) -138.4732 calculate D2E/DX2 analytically ! ! D50 D(6,2,10,8) 140.4278 calculate D2E/DX2 analytically ! ! D51 D(6,2,10,14) -179.6658 calculate D2E/DX2 analytically ! ! D52 D(12,2,10,4) -98.6552 calculate D2E/DX2 analytically ! ! D53 D(12,2,10,8) -179.7542 calculate D2E/DX2 analytically ! ! D54 D(12,2,10,14) -139.8479 calculate D2E/DX2 analytically ! ! D55 D(16,2,10,4) 178.6371 calculate D2E/DX2 analytically ! ! D56 D(16,2,10,8) 97.5381 calculate D2E/DX2 analytically ! ! D57 D(16,2,10,14) 137.4445 calculate D2E/DX2 analytically ! ! D58 D(9,2,12,1) 56.8155 calculate D2E/DX2 analytically ! ! D59 D(1,2,13,7) -149.3359 calculate D2E/DX2 analytically ! ! D60 D(1,2,13,8) -92.606 calculate D2E/DX2 analytically ! ! D61 D(1,2,13,15) -117.2812 calculate D2E/DX2 analytically ! ! D62 D(6,2,13,7) 86.1599 calculate D2E/DX2 analytically ! ! D63 D(6,2,13,8) 142.8898 calculate D2E/DX2 analytically ! ! D64 D(6,2,13,15) 118.2146 calculate D2E/DX2 analytically ! ! D65 D(9,2,13,7) -177.8816 calculate D2E/DX2 analytically ! ! D66 D(9,2,13,8) -121.1517 calculate D2E/DX2 analytically ! ! D67 D(9,2,13,15) -145.8269 calculate D2E/DX2 analytically ! ! D68 D(12,2,13,7) 156.7452 calculate D2E/DX2 analytically ! ! D69 D(12,2,13,8) -146.5248 calculate D2E/DX2 analytically ! ! D70 D(12,2,13,15) -171.2 calculate D2E/DX2 analytically ! ! D71 D(1,4,9,10) 111.1031 calculate D2E/DX2 analytically ! ! D72 D(7,5,10,1) -143.3036 calculate D2E/DX2 analytically ! ! D73 D(7,5,10,4) -170.7235 calculate D2E/DX2 analytically ! ! D74 D(7,5,10,9) -114.2424 calculate D2E/DX2 analytically ! ! D75 D(7,5,10,14) 117.6345 calculate D2E/DX2 analytically ! ! D76 D(15,5,10,1) -177.7634 calculate D2E/DX2 analytically ! ! D77 D(15,5,10,4) 154.8167 calculate D2E/DX2 analytically ! ! D78 D(15,5,10,9) -148.7022 calculate D2E/DX2 analytically ! ! D79 D(15,5,10,14) 83.1748 calculate D2E/DX2 analytically ! ! D80 D(16,5,10,1) -117.075 calculate D2E/DX2 analytically ! ! D81 D(16,5,10,4) -144.4949 calculate D2E/DX2 analytically ! ! D82 D(16,5,10,9) -88.0139 calculate D2E/DX2 analytically ! ! D83 D(16,5,10,14) 143.8631 calculate D2E/DX2 analytically ! ! D84 D(13,5,16,2) 109.9489 calculate D2E/DX2 analytically ! ! D85 D(5,8,10,13) 55.7927 calculate D2E/DX2 analytically ! ! D86 D(3,9,10,5) -26.3904 calculate D2E/DX2 analytically ! ! D87 D(3,9,10,8) -5.2646 calculate D2E/DX2 analytically ! ! D88 D(3,9,10,13) -85.5219 calculate D2E/DX2 analytically ! ! D89 D(3,9,10,14) 94.4781 calculate D2E/DX2 analytically ! ! D90 D(11,9,10,5) -120.8672 calculate D2E/DX2 analytically ! ! D91 D(11,9,10,8) -99.7414 calculate D2E/DX2 analytically ! ! D92 D(11,9,10,13) -179.9986 calculate D2E/DX2 analytically ! ! D93 D(11,9,10,14) 0.0014 calculate D2E/DX2 analytically ! ! D94 D(12,9,10,5) 59.1345 calculate D2E/DX2 analytically ! ! D95 D(12,9,10,8) 80.2602 calculate D2E/DX2 analytically ! ! D96 D(12,9,10,13) 0.003 calculate D2E/DX2 analytically ! ! D97 D(12,9,10,14) -179.997 calculate D2E/DX2 analytically ! ! D98 D(1,10,13,7) 25.7943 calculate D2E/DX2 analytically ! ! D99 D(1,10,13,15) 116.372 calculate D2E/DX2 analytically ! ! D100 D(1,10,13,16) -63.6264 calculate D2E/DX2 analytically ! ! D101 D(4,10,13,7) 3.5688 calculate D2E/DX2 analytically ! ! D102 D(4,10,13,15) 94.1465 calculate D2E/DX2 analytically ! ! D103 D(4,10,13,16) -85.8519 calculate D2E/DX2 analytically ! ! D104 D(9,10,13,7) 89.4231 calculate D2E/DX2 analytically ! ! D105 D(9,10,13,15) -179.9992 calculate D2E/DX2 analytically ! ! D106 D(9,10,13,16) 0.0024 calculate D2E/DX2 analytically ! ! D107 D(14,10,13,7) -90.5769 calculate D2E/DX2 analytically ! ! D108 D(14,10,13,15) 0.0008 calculate D2E/DX2 analytically ! ! D109 D(14,10,13,16) -179.9976 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 -2.196817 0.405040 1.167532 2 6 0 -1.309765 0.456529 0.100527 3 1 0 -2.284471 -0.470869 1.779782 4 1 0 -2.822175 1.243643 1.410523 5 6 0 -1.147684 1.557618 -0.729741 6 1 0 -0.708757 -0.413596 -0.095731 7 1 0 -0.447701 1.547022 -1.541937 8 1 0 -1.720582 2.453815 -0.581455 9 6 0 -0.675680 1.040835 2.624208 10 6 0 -0.509294 2.154339 1.811534 11 1 0 -1.346860 1.054338 3.460322 12 1 0 -0.135144 0.131751 2.437772 13 6 0 0.341871 2.202898 0.715555 14 1 0 -1.076981 3.037184 2.046395 15 1 0 0.434669 3.088860 0.118720 16 1 0 0.933163 1.351825 0.433742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388529 0.000000 3 H 1.072264 2.151747 0.000000 4 H 1.073952 2.150122 1.834402 0.000000 5 C 2.455353 1.388529 3.421220 2.735549 0.000000 6 H 2.116677 1.075567 2.450245 3.079250 2.116675 7 H 3.421221 2.151747 4.298770 3.800945 1.072265 8 H 2.735549 2.150121 3.800945 2.577983 1.073951 9 C 2.200000 2.666917 2.363581 2.474188 3.426197 10 C 2.514462 2.539854 3.169223 2.517855 2.687322 11 H 2.530000 3.412766 2.455521 2.532601 4.224877 12 H 2.436944 2.635893 2.327168 3.084102 3.618215 13 C 3.143488 2.481122 3.896060 3.378512 2.173487 14 H 2.992426 3.240428 3.719617 2.582020 3.146593 15 H 3.902257 3.157934 4.777501 3.959875 2.359753 16 H 3.351361 2.437891 3.935378 3.881799 2.392900 6 7 8 9 10 6 H 0.000000 7 H 2.450242 0.000000 8 H 3.079247 1.834401 0.000000 9 C 3.084564 4.202971 3.655764 0.000000 10 C 3.204955 3.408577 2.698759 1.388529 0.000000 11 H 3.899681 5.106253 4.293502 1.072264 2.151747 12 H 2.654255 4.235419 4.125691 1.073952 2.150122 13 C 2.933948 2.479893 2.449267 2.455353 1.388529 14 H 4.078257 3.936078 2.767696 2.116677 1.075567 15 H 3.690612 2.431795 2.353431 3.421221 2.151747 16 H 2.468391 2.418304 3.047519 2.735549 2.150121 11 12 13 14 15 11 H 0.000000 12 H 1.834402 0.000000 13 C 3.421220 2.735549 0.000000 14 H 2.450245 3.079250 2.116675 0.000000 15 H 4.298770 3.800945 1.072265 2.450242 0.000000 16 H 3.800945 2.577983 1.073951 3.079247 1.834401 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 -0.395460 1.503440 0.276812 2 6 0 0.711376 0.971982 -0.371632 3 1 0 -1.118770 2.096746 -0.247173 4 1 0 -0.558904 1.334793 1.324770 5 6 0 1.683215 0.196924 0.247095 6 1 0 0.823289 1.173927 -1.422127 7 1 0 2.520540 -0.190642 -0.299194 8 1 0 1.623542 -0.037049 1.293550 9 6 0 -1.682231 -0.198659 -0.258981 10 6 0 -0.726012 -0.987584 0.366524 11 1 0 -2.541465 0.163470 0.270481 12 1 0 -1.588009 0.071977 -1.293993 13 6 0 0.407392 -1.487935 -0.260418 14 1 0 -0.872899 -1.226814 1.404810 15 1 0 1.116977 -2.093791 0.267957 16 1 0 0.606022 -1.281619 -1.295478 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6398520 3.9984287 2.5274681 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.4024410691 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.564548627 A.U. after 14 cycles Convg = 0.1645D-08 -V/T = 2.0015 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=4652799. 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= 6.82D-02 1.01D-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= 3.76D-03 1.76D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 4.78D-05 1.29D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.64D-07 7.33D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.65D-09 6.15D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 1.06D-11 5.50D-07. Inverted reduced A of dimension 228 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 -- -11.17751 -11.17709 -11.16441 -11.16348 -11.15378 Alpha occ. eigenvalues -- -11.15233 -1.10261 -1.02523 -0.95466 -0.87107 Alpha occ. eigenvalues -- -0.76192 -0.75821 -0.65342 -0.63844 -0.61654 Alpha occ. eigenvalues -- -0.58150 -0.54156 -0.51751 -0.50100 -0.49949 Alpha occ. eigenvalues -- -0.48899 -0.29189 -0.27395 Alpha virt. eigenvalues -- 0.13500 0.19660 0.26695 0.27447 0.27930 Alpha virt. eigenvalues -- 0.29468 0.33359 0.33754 0.36736 0.37513 Alpha virt. eigenvalues -- 0.38366 0.38941 0.42826 0.52779 0.55580 Alpha virt. eigenvalues -- 0.57574 0.61246 0.88712 0.89069 0.91881 Alpha virt. eigenvalues -- 0.95010 0.95899 1.00385 1.04643 1.04972 Alpha virt. eigenvalues -- 1.06157 1.09020 1.13250 1.14376 1.19246 Alpha virt. eigenvalues -- 1.22017 1.29478 1.30536 1.32491 1.34904 Alpha virt. eigenvalues -- 1.35753 1.37338 1.41864 1.42417 1.42862 Alpha virt. eigenvalues -- 1.48676 1.56342 1.60419 1.64456 1.73028 Alpha virt. eigenvalues -- 1.80093 1.84332 2.14327 2.20037 2.26091 Alpha virt. eigenvalues -- 2.77267 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.378007 0.472791 0.393815 0.400903 -0.094456 -0.037780 2 C 0.472791 5.376827 -0.046663 -0.051342 0.454358 0.404880 3 H 0.393815 -0.046663 0.456674 -0.020307 0.002393 -0.001340 4 H 0.400903 -0.051342 -0.020307 0.462687 0.001637 0.001863 5 C -0.094456 0.454358 0.002393 0.001637 5.346521 -0.039828 6 H -0.037780 0.404880 -0.001340 0.001863 -0.039828 0.453779 7 H 0.002377 -0.046615 -0.000045 0.000009 0.390996 -0.001258 8 H 0.001837 -0.049684 0.000004 0.001386 0.396914 0.001829 9 C 0.040559 -0.050405 -0.008236 -0.012751 -0.009631 0.000416 10 C -0.077887 -0.116318 0.000292 -0.004769 -0.049336 0.001134 11 H -0.004257 0.000948 -0.000832 -0.000214 0.000014 -0.000001 12 H -0.013357 -0.003013 -0.000964 0.000853 0.000275 0.000706 13 C -0.025614 -0.084294 0.000247 0.000759 0.045893 0.000255 14 H 0.000529 0.000992 -0.000005 0.000504 0.000457 0.000004 15 H 0.000241 0.000499 0.000000 -0.000007 -0.008332 0.000002 16 H 0.000824 -0.007235 -0.000011 0.000013 -0.017461 0.000655 7 8 9 10 11 12 1 C 0.002377 0.001837 0.040559 -0.077887 -0.004257 -0.013357 2 C -0.046615 -0.049684 -0.050405 -0.116318 0.000948 -0.003013 3 H -0.000045 0.000004 -0.008236 0.000292 -0.000832 -0.000964 4 H 0.000009 0.001386 -0.012751 -0.004769 -0.000214 0.000853 5 C 0.390996 0.396914 -0.009631 -0.049336 0.000014 0.000275 6 H -0.001258 0.001829 0.000416 0.001134 -0.000001 0.000706 7 H 0.452789 -0.020378 0.000024 0.001016 0.000000 -0.000001 8 H -0.020378 0.454169 0.000264 -0.002029 0.000001 0.000009 9 C 0.000024 0.000264 5.336299 0.463207 0.390516 0.397741 10 C 0.001016 -0.002029 0.463207 5.362206 -0.046100 -0.050059 11 H 0.000000 0.000001 0.390516 -0.046100 0.451920 -0.020729 12 H -0.000001 0.000009 0.397741 -0.050059 -0.020729 0.457410 13 C -0.006392 -0.012545 -0.094802 0.462758 0.002369 0.001898 14 H -0.000003 0.000574 -0.039061 0.405306 -0.001305 0.001825 15 H -0.000936 -0.000941 0.002384 -0.045884 -0.000044 0.000005 16 H -0.000340 0.000993 0.001837 -0.051131 0.000011 0.001363 13 14 15 16 1 C -0.025614 0.000529 0.000241 0.000824 2 C -0.084294 0.000992 0.000499 -0.007235 3 H 0.000247 -0.000005 0.000000 -0.000011 4 H 0.000759 0.000504 -0.000007 0.000013 5 C 0.045893 0.000457 -0.008332 -0.017461 6 H 0.000255 0.000004 0.000002 0.000655 7 H -0.006392 -0.000003 -0.000936 -0.000340 8 H -0.012545 0.000574 -0.000941 0.000993 9 C -0.094802 -0.039061 0.002384 0.001837 10 C 0.462758 0.405306 -0.045884 -0.051131 11 H 0.002369 -0.001305 -0.000044 0.000011 12 H 0.001898 0.001825 0.000005 0.001363 13 C 5.397403 -0.038055 0.393235 0.402225 14 H -0.038055 0.453336 -0.001344 0.001855 15 H 0.393235 -0.001344 0.454666 -0.020177 16 H 0.402225 0.001855 -0.020177 0.465351 Mulliken atomic charges: 1 1 C -0.438532 2 C -0.255725 3 H 0.224978 4 H 0.218777 5 C -0.420413 6 H 0.214684 7 H 0.228756 8 H 0.227595 9 C -0.418362 10 C -0.252406 11 H 0.227701 12 H 0.226037 13 C -0.445342 14 H 0.214390 15 H 0.226632 16 H 0.221229 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005223 2 C -0.041041 5 C 0.035939 9 C 0.035376 10 C -0.038016 13 C 0.002519 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.850286 2 C -0.490339 3 H 0.487406 4 H 0.352434 5 C -0.826515 6 H 0.450374 7 H 0.520702 8 H 0.361349 9 C -0.827091 10 C -0.506020 11 H 0.530066 12 H 0.352057 13 C -0.844235 14 H 0.458898 15 H 0.491217 16 H 0.339985 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.010446 2 C -0.039966 3 H 0.000000 4 H 0.000000 5 C 0.055535 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.055032 10 C -0.047122 11 H 0.000000 12 H 0.000000 13 C -0.013034 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 563.0835 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0173 Y= -0.0026 Z= 0.0140 Tot= 0.0224 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.6595 YY= -44.4975 ZZ= -36.2116 XY= -5.3150 XZ= -0.8324 YZ= -1.7955 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7967 YY= -5.0413 ZZ= 3.2446 XY= -5.3150 XZ= -0.8324 YZ= -1.7955 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2406 YYY= -0.1183 ZZZ= 0.1200 XYY= -0.1108 XXY= -0.1451 XXZ= 0.1288 XZZ= 0.1398 YZZ= 0.1562 YYZ= 0.3883 XYZ= 0.1849 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -348.5284 YYYY= -348.1073 ZZZZ= -91.5133 XXXY= -22.3468 XXXZ= -7.5223 YYYX= -21.9806 YYYZ= -9.6198 ZZZX= -1.6337 ZZZY= -3.7807 XXYY= -118.0441 XXZZ= -73.9481 YYZZ= -68.9330 XXYZ= -2.8181 YYXZ= -0.0427 ZZXY= -2.5596 N-N= 2.324024410691D+02 E-N=-1.003026353194D+03 KE= 2.312255918915D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.027 -6.005 64.672 1.767 1.299 49.583 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 0.034716615 0.003340912 0.000984164 2 6 -0.065191527 -0.030987535 -0.043976614 3 1 -0.009757017 -0.004478959 -0.008665685 4 1 -0.008091985 -0.007311155 -0.007528175 5 6 0.022378713 -0.006982925 0.040889912 6 1 0.000601823 0.000295419 0.000203850 7 1 -0.006303950 -0.002960428 -0.004843097 8 1 -0.008216044 -0.006319524 -0.008907328 9 6 -0.021496597 0.012578144 -0.039662703 10 6 0.059022240 0.025256865 0.045851727 11 1 0.005346252 0.002296152 0.003830344 12 1 0.008795922 0.006218767 0.009472871 13 6 -0.033410348 -0.003959586 -0.006078556 14 1 -0.000582653 -0.000323110 -0.000150094 15 1 0.010564284 0.004379527 0.008770182 16 1 0.011624272 0.008957437 0.009809204 ------------------------------------------------------------------- Cartesian Forces: Max 0.065191527 RMS 0.021197735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014710798 RMS 0.003630003 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 --- -0.02716 0.00298 0.00502 0.00579 0.00783 Eigenvalues --- 0.00810 0.00955 0.00984 0.01119 0.01198 Eigenvalues --- 0.01245 0.01263 0.01272 0.01285 0.01329 Eigenvalues --- 0.01569 0.01652 0.01988 0.02190 0.02726 Eigenvalues --- 0.03230 0.03512 0.03643 0.04626 0.05891 Eigenvalues --- 0.06340 0.06414 0.07597 0.18499 0.23265 Eigenvalues --- 0.23323 0.26474 0.26560 0.28488 0.28621 Eigenvalues --- 0.29604 0.31707 0.32186 0.32309 0.33768 Eigenvalues --- 0.39055 0.39121 Eigenvectors required to have negative eigenvalues: R21 R4 R6 R24 D105 1 0.29518 -0.28957 -0.19883 0.19370 -0.15736 D1 R22 R26 R16 R15 1 -0.15667 0.14682 0.14468 -0.14276 -0.14210 RFO step: Lambda0=9.337902176D-05 Lambda=-3.47818267D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.540 Iteration 1 RMS(Cart)= 0.01454489 RMS(Int)= 0.00040341 Iteration 2 RMS(Cart)= 0.00021308 RMS(Int)= 0.00033471 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00033471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62394 -0.01471 0.00000 -0.01676 -0.01667 2.60727 R2 2.02629 -0.00324 0.00000 -0.00242 -0.00232 2.02396 R3 2.02947 -0.00080 0.00000 -0.00206 -0.00228 2.02720 R4 4.15740 0.00060 0.00000 -0.03625 -0.03600 4.12140 R5 4.75164 0.00496 0.00000 0.07105 0.07088 4.82252 R6 4.78101 0.00220 0.00000 -0.00806 -0.00822 4.77278 R7 4.60516 -0.00010 0.00000 -0.00990 -0.01024 4.59492 R8 2.62394 -0.01268 0.00000 -0.01877 -0.01802 2.60592 R9 2.03253 0.00006 0.00000 0.00008 0.00008 2.03261 R10 5.03974 -0.00294 0.00000 0.00569 0.00569 5.04543 R11 4.79963 0.01367 0.00000 0.12830 0.12812 4.92775 R12 4.98112 0.00088 0.00000 0.02640 0.02670 5.00782 R13 4.68864 0.00608 0.00000 0.08363 0.08348 4.77212 R14 4.60695 0.00769 0.00000 0.09456 0.09475 4.70169 R15 4.46652 0.00634 0.00000 0.04581 0.04563 4.51215 R16 4.67554 -0.00195 0.00000 -0.02138 -0.02163 4.65391 R17 4.75806 0.00570 0.00000 0.07779 0.07790 4.83596 R18 2.02629 -0.00127 0.00000 0.00007 0.00006 2.02635 R19 2.02947 -0.00072 0.00000 -0.00220 -0.00219 2.02728 R20 5.07830 -0.00275 0.00000 0.00906 0.00918 5.08748 R21 4.10729 0.00026 0.00000 -0.01429 -0.01404 4.09325 R22 4.45929 0.00620 0.00000 0.05512 0.05502 4.51430 R23 4.52193 -0.00088 0.00000 0.00425 0.00396 4.52589 R24 4.68632 0.00204 0.00000 0.01165 0.01152 4.69784 R25 5.09992 0.00060 0.00000 0.02109 0.02134 5.12126 R26 4.62844 -0.00031 0.00000 -0.00155 -0.00183 4.62662 R27 2.62394 -0.01427 0.00000 -0.01612 -0.01521 2.60873 R28 2.02629 -0.00152 0.00000 0.00035 0.00032 2.02661 R29 2.02947 -0.00057 0.00000 -0.00221 -0.00212 2.02735 R30 2.62394 -0.01150 0.00000 -0.01751 -0.01761 2.60633 R31 2.03253 0.00001 0.00000 -0.00015 -0.00015 2.03237 R32 2.02629 -0.00296 0.00000 -0.00216 -0.00212 2.02417 R33 2.02947 -0.00146 0.00000 -0.00295 -0.00330 2.02617 A1 2.11915 -0.00107 0.00000 0.00028 -0.00118 2.11797 A2 2.11403 0.00330 0.00000 0.00063 -0.00012 2.11391 A3 2.06265 0.00167 0.00000 0.02181 0.02191 2.08455 A4 2.05000 -0.00223 0.00000 -0.00091 -0.00156 2.04844 A5 2.06794 -0.00026 0.00000 0.03067 0.03053 2.09847 A6 1.28664 0.00366 0.00000 0.03586 0.03603 1.32267 A7 1.24499 0.00235 0.00000 0.04022 0.04025 1.28524 A8 1.35941 -0.00153 0.00000 0.00809 0.00803 1.36743 A9 2.05134 -0.00159 0.00000 0.00748 0.00730 2.05864 A10 0.88134 -0.00450 0.00000 -0.01033 -0.01048 0.87086 A11 0.89789 -0.00236 0.00000 -0.00863 -0.00882 0.88907 A12 0.75567 -0.00136 0.00000 0.00003 -0.00009 0.75558 A13 2.16937 -0.00273 0.00000 -0.00932 -0.01084 2.15853 A14 2.05691 0.00120 0.00000 0.00405 0.00400 2.06091 A15 1.83473 -0.00491 0.00000 -0.03028 -0.03028 1.80446 A16 2.09017 -0.00497 0.00000 -0.03984 -0.03978 2.05039 A17 2.05691 0.00153 0.00000 0.00527 0.00522 2.06212 A18 1.94372 -0.00738 0.00000 -0.04736 -0.04766 1.89606 A19 2.18449 -0.00685 0.00000 -0.05397 -0.05414 2.13035 A20 1.78960 0.00138 0.00000 0.01403 0.01408 1.80367 A21 2.08013 -0.00080 0.00000 0.00221 0.00227 2.08241 A22 1.38280 0.00143 0.00000 0.01528 0.01539 1.39819 A23 1.81592 0.00101 0.00000 0.01084 0.01080 1.82673 A24 1.37754 0.00200 0.00000 0.01941 0.01934 1.39688 A25 0.99196 -0.00645 0.00000 -0.01902 -0.01909 0.97287 A26 1.12791 -0.00590 0.00000 -0.02382 -0.02378 1.10413 A27 0.85606 -0.00298 0.00000 -0.01526 -0.01538 0.84068 A28 0.89242 -0.00420 0.00000 -0.02689 -0.02647 0.86595 A29 1.12662 -0.00545 0.00000 -0.02263 -0.02259 1.10403 A30 1.06336 -0.00501 0.00000 -0.02521 -0.02511 1.03825 A31 2.11915 -0.00140 0.00000 -0.00249 -0.00356 2.11559 A32 2.11403 0.00447 0.00000 0.00750 0.00655 2.12058 A33 1.95827 0.00399 0.00000 0.04040 0.04051 1.99878 A34 2.05000 -0.00307 0.00000 -0.00501 -0.00557 2.04443 A35 2.16930 -0.00100 0.00000 0.00816 0.00790 2.17720 A36 1.41113 0.00171 0.00000 0.01159 0.01161 1.42274 A37 1.36920 0.00075 0.00000 0.01493 0.01497 1.38417 A38 1.33519 -0.00044 0.00000 0.01125 0.01102 1.34620 A39 2.05841 -0.00067 0.00000 0.00582 0.00548 2.06389 A40 0.87187 -0.00339 0.00000 -0.00920 -0.00944 0.86243 A41 0.86679 -0.00154 0.00000 -0.00525 -0.00550 0.86129 A42 0.79241 -0.00183 0.00000 -0.00667 -0.00687 0.78554 A43 0.87625 -0.00413 0.00000 -0.00797 -0.00828 0.86797 A44 0.85991 -0.00186 0.00000 -0.00265 -0.00287 0.85704 A45 2.20411 -0.00172 0.00000 0.00894 0.00865 2.21276 A46 0.77655 -0.00167 0.00000 -0.00250 -0.00277 0.77378 A47 1.96640 0.00366 0.00000 0.04387 0.04394 2.01033 A48 1.43092 0.00186 0.00000 0.01179 0.01182 1.44274 A49 1.30691 -0.00067 0.00000 0.01561 0.01541 1.32232 A50 1.40851 0.00050 0.00000 0.01412 0.01409 1.42260 A51 2.00521 -0.00046 0.00000 0.01460 0.01429 2.01950 A52 2.11915 -0.00197 0.00000 -0.00342 -0.00463 2.11453 A53 2.11403 0.00508 0.00000 0.00800 0.00666 2.12069 A54 2.05000 -0.00311 0.00000 -0.00458 -0.00529 2.04471 A55 0.98110 -0.00652 0.00000 -0.01784 -0.01796 0.96314 A56 1.10277 -0.00534 0.00000 -0.01944 -0.01946 1.08331 A57 1.80655 -0.00544 0.00000 -0.02396 -0.02401 1.78253 A58 1.84704 0.00126 0.00000 0.00934 0.00930 1.85634 A59 0.87814 -0.00429 0.00000 -0.02409 -0.02378 0.85436 A60 0.84382 -0.00268 0.00000 -0.01440 -0.01452 0.82930 A61 2.12875 -0.00098 0.00000 -0.00038 -0.00032 2.12842 A62 1.10499 -0.00568 0.00000 -0.02148 -0.02154 1.08345 A63 1.03168 -0.00474 0.00000 -0.02133 -0.02134 1.01034 A64 2.03760 -0.00505 0.00000 -0.03059 -0.03065 2.00695 A65 1.41702 0.00193 0.00000 0.01651 0.01644 1.43345 A66 1.92510 -0.00688 0.00000 -0.04932 -0.04964 1.87546 A67 1.83731 0.00121 0.00000 0.01154 0.01156 1.84888 A68 2.15816 -0.00624 0.00000 -0.05524 -0.05541 2.10275 A69 1.43603 0.00130 0.00000 0.01311 0.01317 1.44920 A70 2.16937 -0.00306 0.00000 -0.01100 -0.01233 2.15704 A71 2.05691 0.00182 0.00000 0.00574 0.00560 2.06251 A72 2.05691 0.00124 0.00000 0.00526 0.00520 2.06211 A73 0.89726 -0.00417 0.00000 -0.01446 -0.01450 0.88276 A74 0.90242 -0.00230 0.00000 -0.01126 -0.01138 0.89105 A75 2.09579 0.00007 0.00000 0.02306 0.02296 2.11875 A76 0.76256 -0.00130 0.00000 -0.00255 -0.00266 0.75990 A77 2.11076 0.00131 0.00000 0.01363 0.01372 2.12448 A78 1.30714 0.00362 0.00000 0.03107 0.03123 1.33837 A79 1.29411 -0.00061 0.00000 0.01155 0.01154 1.30565 A80 1.25926 0.00259 0.00000 0.03630 0.03630 1.29556 A81 1.98871 -0.00068 0.00000 0.00948 0.00933 1.99804 A82 2.11915 -0.00112 0.00000 -0.00046 -0.00143 2.11773 A83 2.11403 0.00290 0.00000 0.00155 0.00088 2.11491 A84 2.05000 -0.00178 0.00000 -0.00108 -0.00167 2.04833 D1 -3.14157 0.00208 0.00000 0.00689 0.00658 -3.13498 D2 0.00002 -0.00424 0.00000 -0.05562 -0.05574 -0.05571 D3 -2.01208 -0.00267 0.00000 -0.04991 -0.05000 -2.06207 D4 -1.62268 -0.00474 0.00000 -0.06063 -0.06027 -1.68295 D5 0.00005 0.00812 0.00000 0.09020 0.08996 0.09002 D6 -3.14154 0.00180 0.00000 0.02769 0.02764 -3.11390 D7 1.12955 0.00337 0.00000 0.03340 0.03338 1.16293 D8 1.51894 0.00130 0.00000 0.02268 0.02311 1.54205 D9 -1.61621 0.00719 0.00000 0.06564 0.06560 -1.55060 D10 1.52539 0.00087 0.00000 0.00313 0.00328 1.52867 D11 -0.48671 0.00244 0.00000 0.00884 0.00902 -0.47769 D12 -0.09732 0.00037 0.00000 -0.00188 -0.00125 -0.09857 D13 2.54514 0.00124 0.00000 0.00437 0.00446 2.54961 D14 2.98976 0.00231 0.00000 0.00785 0.00802 2.99778 D15 2.08181 0.00140 0.00000 0.01069 0.01093 2.09274 D16 -2.02709 0.00066 0.00000 0.00907 0.00913 -2.01796 D17 3.07929 0.00098 0.00000 0.00085 0.00102 3.08031 D18 -2.75928 0.00205 0.00000 0.00434 0.00459 -2.75470 D19 2.61595 0.00115 0.00000 0.00718 0.00750 2.62345 D20 -1.49295 0.00041 0.00000 0.00555 0.00569 -1.48726 D21 2.08981 -0.00012 0.00000 -0.00743 -0.00738 2.08244 D22 2.53443 0.00095 0.00000 -0.00395 -0.00381 2.53061 D23 1.62648 0.00005 0.00000 -0.00110 -0.00090 1.62558 D24 -2.48243 -0.00069 0.00000 -0.00273 -0.00271 -2.48513 D25 -3.14158 -0.00111 0.00000 -0.01273 -0.01247 3.12914 D26 0.00004 -0.00864 0.00000 -0.09194 -0.09191 -0.09186 D27 1.52272 -0.00515 0.00000 -0.05165 -0.05134 1.47138 D28 0.00001 0.00522 0.00000 0.04977 0.04989 0.04991 D29 -3.14155 -0.00231 0.00000 -0.02944 -0.02955 3.11209 D30 -1.61887 0.00117 0.00000 0.01086 0.01102 -1.60785 D31 2.06049 0.00222 0.00000 0.03421 0.03447 2.09496 D32 -1.08107 -0.00531 0.00000 -0.04500 -0.04496 -1.12604 D33 0.44161 -0.00183 0.00000 -0.00470 -0.00439 0.43721 D34 1.68472 0.00416 0.00000 0.04167 0.04148 1.72620 D35 -1.45684 -0.00337 0.00000 -0.03754 -0.03796 -1.49480 D36 0.06584 0.00011 0.00000 0.00276 0.00261 0.06845 D37 2.58149 0.00182 0.00000 0.01398 0.01388 2.59538 D38 1.54342 0.00120 0.00000 0.01220 0.01222 1.55564 D39 2.00195 0.00263 0.00000 0.02403 0.02415 2.02609 D40 -1.48624 0.00036 0.00000 0.00249 0.00240 -1.48384 D41 -2.52432 -0.00026 0.00000 0.00071 0.00074 -2.52358 D42 -2.06579 0.00117 0.00000 0.01255 0.01267 -2.05312 D43 3.07389 0.00082 0.00000 0.00064 0.00082 3.07470 D44 2.03581 0.00020 0.00000 -0.00114 -0.00084 2.03497 D45 2.49434 0.00163 0.00000 0.01070 0.01109 2.50542 D46 -2.72790 0.00115 0.00000 -0.00277 -0.00245 -2.73036 D47 2.51721 0.00053 0.00000 -0.00455 -0.00412 2.51309 D48 2.97573 0.00196 0.00000 0.00728 0.00781 2.98355 D49 -2.41681 -0.00163 0.00000 -0.00606 -0.00599 -2.42280 D50 2.45093 0.00035 0.00000 -0.00249 -0.00236 2.44856 D51 -3.13576 0.00013 0.00000 0.00092 0.00089 -3.13487 D52 -1.72186 -0.00238 0.00000 -0.00419 -0.00423 -1.72609 D53 -3.13730 -0.00040 0.00000 -0.00062 -0.00060 -3.13791 D54 -2.44081 -0.00062 0.00000 0.00279 0.00265 -2.43816 D55 3.11781 -0.00021 0.00000 0.00211 0.00209 3.11989 D56 1.70236 0.00177 0.00000 0.00568 0.00571 1.70807 D57 2.39886 0.00156 0.00000 0.00910 0.00896 2.40782 D58 0.99162 0.00126 0.00000 -0.01638 -0.01576 0.97586 D59 -2.60640 -0.00093 0.00000 -0.01006 -0.01027 -2.61667 D60 -1.61628 0.00008 0.00000 -0.00250 -0.00262 -1.61889 D61 -2.04694 -0.00124 0.00000 -0.01671 -0.01684 -2.06378 D62 1.50377 -0.00041 0.00000 -0.00530 -0.00540 1.49838 D63 2.49390 0.00061 0.00000 0.00226 0.00226 2.49615 D64 2.06323 -0.00072 0.00000 -0.01195 -0.01197 2.05126 D65 -3.10462 -0.00055 0.00000 0.00133 0.00123 -3.10338 D66 -2.11450 0.00046 0.00000 0.00889 0.00889 -2.10561 D67 -2.54516 -0.00086 0.00000 -0.00532 -0.00534 -2.55050 D68 2.73572 -0.00166 0.00000 -0.00336 -0.00355 2.73217 D69 -2.55734 -0.00064 0.00000 0.00420 0.00411 -2.55323 D70 -2.98800 -0.00197 0.00000 -0.01001 -0.01012 -2.99812 D71 1.93912 0.00175 0.00000 0.02569 0.02562 1.96473 D72 -2.50112 -0.00116 0.00000 -0.00816 -0.00851 -2.50963 D73 -2.97969 -0.00181 0.00000 -0.00614 -0.00664 -2.98633 D74 -1.99391 -0.00211 0.00000 -0.02556 -0.02557 -2.01947 D75 2.05311 -0.00081 0.00000 -0.00916 -0.00929 2.04382 D76 -3.10256 -0.00012 0.00000 0.00244 0.00229 -3.10027 D77 2.70206 -0.00077 0.00000 0.00446 0.00415 2.70621 D78 -2.59534 -0.00107 0.00000 -0.01496 -0.01477 -2.61011 D79 1.45167 0.00023 0.00000 0.00144 0.00150 1.45318 D80 -2.04334 -0.00023 0.00000 0.00029 0.00009 -2.04325 D81 -2.52191 -0.00088 0.00000 0.00231 0.00195 -2.51996 D82 -1.53613 -0.00118 0.00000 -0.01712 -0.01697 -1.55310 D83 2.51088 0.00012 0.00000 -0.00072 -0.00069 2.51019 D84 1.91897 0.00205 0.00000 0.02644 0.02630 1.94527 D85 0.97377 0.00130 0.00000 -0.00934 -0.00885 0.96492 D86 -0.46060 0.00196 0.00000 0.00808 0.00766 -0.45294 D87 -0.09189 0.00010 0.00000 0.00036 0.00042 -0.09146 D88 -1.49264 0.00527 0.00000 0.04761 0.04724 -1.44540 D89 1.64895 -0.00079 0.00000 -0.01327 -0.01343 1.63552 D90 -2.10953 -0.00183 0.00000 -0.03351 -0.03384 -2.14337 D91 -1.74082 -0.00369 0.00000 -0.04123 -0.04108 -1.78190 D92 -3.14157 0.00148 0.00000 0.00602 0.00573 -3.13583 D93 0.00002 -0.00458 0.00000 -0.05485 -0.05494 -0.05491 D94 1.03209 0.00513 0.00000 0.05532 0.05524 1.08733 D95 1.40081 0.00326 0.00000 0.04761 0.04800 1.44881 D96 0.00005 0.00843 0.00000 0.09485 0.09482 0.09487 D97 -3.14154 0.00237 0.00000 0.03398 0.03415 -3.10739 D98 0.45020 -0.00205 0.00000 -0.00599 -0.00622 0.44398 D99 2.03107 0.00285 0.00000 0.04312 0.04309 2.07417 D100 -1.11049 -0.00376 0.00000 -0.03019 -0.03028 -1.14077 D101 0.06229 -0.00019 0.00000 0.00280 0.00226 0.06455 D102 1.64317 0.00471 0.00000 0.05191 0.05157 1.69474 D103 -1.49840 -0.00189 0.00000 -0.02141 -0.02180 -1.52020 D104 1.56073 -0.00649 0.00000 -0.06433 -0.06420 1.49653 D105 -3.14158 -0.00159 0.00000 -0.01521 -0.01489 3.12672 D106 0.00004 -0.00819 0.00000 -0.08853 -0.08826 -0.08822 D107 -1.58086 -0.00042 0.00000 -0.00346 -0.00354 -1.58441 D108 0.00001 0.00448 0.00000 0.04566 0.04577 0.04578 D109 -3.14155 -0.00213 0.00000 -0.02766 -0.02760 3.11403 Item Value Threshold Converged? Maximum Force 0.014711 0.000450 NO RMS Force 0.003630 0.000300 NO Maximum Displacement 0.052696 0.001800 NO RMS Displacement 0.014619 0.001200 NO Predicted change in Energy=-1.687053D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.189737 0.396223 1.165155 2 6 0 -1.332535 0.431392 0.084619 3 1 0 -2.302164 -0.488188 1.758699 4 1 0 -2.824771 1.229321 1.396386 5 6 0 -1.145171 1.545004 -0.706824 6 1 0 -0.736643 -0.440948 -0.117549 7 1 0 -0.459598 1.531890 -1.531227 8 1 0 -1.728857 2.434633 -0.569902 9 6 0 -0.682779 1.052323 2.598733 10 6 0 -0.487609 2.179227 1.825605 11 1 0 -1.339410 1.068020 3.446499 12 1 0 -0.125931 0.151485 2.427348 13 6 0 0.339018 2.213709 0.722099 14 1 0 -1.051935 3.063003 2.064657 15 1 0 0.453584 3.105245 0.139528 16 1 0 0.942329 1.368890 0.453922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379707 0.000000 3 H 1.071035 2.142043 0.000000 4 H 1.072747 2.141073 1.831454 0.000000 5 C 2.432102 1.378992 3.398721 2.710020 0.000000 6 H 2.111320 1.075610 2.444052 3.072797 2.111432 7 H 3.399058 2.141045 4.277777 3.775780 1.072298 8 H 2.716238 2.144398 3.780733 2.553448 1.072789 9 C 2.180949 2.669927 2.387727 2.462742 3.373907 10 C 2.551967 2.607654 3.226792 2.559077 2.692178 11 H 2.525648 3.421634 2.489447 2.536785 4.185133 12 H 2.431527 2.650022 2.364796 3.083561 3.578237 13 C 3.145498 2.525296 3.917988 3.381308 2.166057 14 H 3.035689 3.305247 3.777253 2.636650 3.161348 15 H 3.921461 3.216010 4.809222 3.980753 2.388866 16 H 3.355856 2.488030 3.959534 3.885713 2.394995 6 7 8 9 10 6 H 0.000000 7 H 2.442812 0.000000 8 H 3.075399 1.830330 0.000000 9 C 3.100153 4.163697 3.611829 0.000000 10 C 3.271572 3.418794 2.710052 1.380483 0.000000 11 H 3.916983 5.076122 4.260373 1.072436 2.141879 12 H 2.683365 4.205612 4.094587 1.072829 2.145843 13 C 2.984838 2.485990 2.448301 2.432004 1.379212 14 H 4.139940 3.952917 2.791769 2.112900 1.075485 15 H 3.749429 2.469974 2.390828 3.399044 2.141543 16 H 2.533977 2.435732 3.052746 2.709503 2.140767 11 12 13 14 15 11 H 0.000000 12 H 1.830638 0.000000 13 C 3.398836 2.716030 0.000000 14 H 2.443786 3.076680 2.111519 0.000000 15 H 4.277987 3.780827 1.071144 2.444277 0.000000 16 H 3.775232 2.552971 1.072205 3.072714 1.831023 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 -0.259253 1.531298 0.278899 2 6 0 0.813440 0.942180 -0.358173 3 1 0 -0.903586 2.216746 -0.233070 4 1 0 -0.434306 1.378430 1.326169 5 6 0 1.668329 0.048459 0.251782 6 1 0 0.957499 1.149393 -1.403758 7 1 0 2.484065 -0.394866 -0.284745 8 1 0 1.590318 -0.177263 1.297650 9 6 0 -1.664940 -0.046164 -0.261650 10 6 0 -0.827609 -0.955471 0.352980 11 1 0 -2.504110 0.374127 0.257261 12 1 0 -1.552950 0.207635 -1.297992 13 6 0 0.268255 -1.521764 -0.263966 14 1 0 -1.008093 -1.194335 1.385955 15 1 0 0.902042 -2.214169 0.252018 16 1 0 0.479779 -1.336928 -1.298720 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6091639 4.0242077 2.5220293 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.5755120804 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.581405618 A.U. after 14 cycles Convg = 0.1821D-08 -V/T = 2.0012 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 0.027635420 0.002544300 0.009091738 2 6 -0.050384663 -0.026603695 -0.036482349 3 1 -0.009119399 -0.004392395 -0.006845050 4 1 -0.007684565 -0.006071325 -0.006484888 5 6 0.021992765 -0.001692411 0.030161374 6 1 0.000255366 0.000176700 -0.000159352 7 1 -0.005367639 -0.002059317 -0.004384930 8 1 -0.007516492 -0.005257916 -0.007470266 9 6 -0.022226543 0.005539870 -0.029536228 10 6 0.046545607 0.022370299 0.036661635 11 1 0.004584044 0.001413085 0.003457582 12 1 0.008103661 0.005336720 0.008086657 13 6 -0.026860545 -0.002402312 -0.011367479 14 1 -0.000347952 -0.000249163 0.000127455 15 1 0.009621790 0.004190544 0.006792668 16 1 0.010769144 0.007157016 0.008351433 ------------------------------------------------------------------- Cartesian Forces: Max 0.050384663 RMS 0.017174699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010676281 RMS 0.002518449 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 --- -0.02714 0.00298 0.00522 0.00583 0.00788 Eigenvalues --- 0.00809 0.00958 0.00983 0.01119 0.01197 Eigenvalues --- 0.01247 0.01262 0.01271 0.01282 0.01328 Eigenvalues --- 0.01568 0.01649 0.01987 0.02185 0.02681 Eigenvalues --- 0.03226 0.03509 0.03639 0.04626 0.05885 Eigenvalues --- 0.06324 0.06404 0.07577 0.18482 0.23257 Eigenvalues --- 0.23316 0.26469 0.26556 0.28473 0.28606 Eigenvalues --- 0.29598 0.31700 0.32172 0.32294 0.33771 Eigenvalues --- 0.39055 0.39120 Eigenvectors required to have negative eigenvalues: R21 R4 R6 R24 D105 1 0.29644 -0.29036 -0.19947 0.19481 -0.15633 D1 R22 R26 R16 R15 1 -0.15544 0.14738 0.14477 -0.14322 -0.14302 RFO step: Lambda0=2.372738622D-05 Lambda=-2.68987975D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.557 Iteration 1 RMS(Cart)= 0.01412528 RMS(Int)= 0.00044635 Iteration 2 RMS(Cart)= 0.00023193 RMS(Int)= 0.00037431 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00037431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60727 -0.00716 0.00000 -0.00579 -0.00573 2.60154 R2 2.02396 -0.00154 0.00000 -0.00028 -0.00009 2.02387 R3 2.02720 -0.00041 0.00000 -0.00126 -0.00142 2.02578 R4 4.12140 -0.00052 0.00000 -0.04330 -0.04326 4.07814 R5 4.82252 0.00489 0.00000 0.06774 0.06755 4.89007 R6 4.77278 0.00098 0.00000 -0.01275 -0.01303 4.75975 R7 4.59492 -0.00033 0.00000 -0.01072 -0.01093 4.58399 R8 2.60592 -0.00613 0.00000 -0.00616 -0.00530 2.60062 R9 2.03261 0.00003 0.00000 -0.00010 -0.00010 2.03251 R10 5.04543 -0.00085 0.00000 0.00642 0.00628 5.05171 R11 4.92775 0.01068 0.00000 0.12345 0.12343 5.05118 R12 5.00782 0.00141 0.00000 0.02967 0.03021 5.03803 R13 4.77212 0.00569 0.00000 0.07840 0.07824 4.85036 R14 4.70169 0.00691 0.00000 0.09931 0.09959 4.80129 R15 4.51215 0.00466 0.00000 0.04456 0.04427 4.55642 R16 4.65391 -0.00149 0.00000 -0.02168 -0.02197 4.63194 R17 4.83596 0.00533 0.00000 0.08060 0.08080 4.91676 R18 2.02635 -0.00055 0.00000 0.00062 0.00069 2.02704 R19 2.02728 -0.00035 0.00000 -0.00120 -0.00115 2.02613 R20 5.08748 -0.00083 0.00000 0.00567 0.00558 5.09306 R21 4.09325 -0.00058 0.00000 -0.02969 -0.02963 4.06362 R22 4.51430 0.00463 0.00000 0.04985 0.04962 4.56393 R23 4.52589 -0.00043 0.00000 0.00144 0.00108 4.52697 R24 4.69784 0.00114 0.00000 0.00296 0.00269 4.70053 R25 5.12126 0.00109 0.00000 0.02187 0.02229 5.14355 R26 4.62662 -0.00044 0.00000 -0.00759 -0.00774 4.61888 R27 2.60873 -0.00707 0.00000 -0.00532 -0.00444 2.60429 R28 2.02661 -0.00067 0.00000 0.00078 0.00084 2.02745 R29 2.02735 -0.00029 0.00000 -0.00127 -0.00118 2.02618 R30 2.60633 -0.00543 0.00000 -0.00606 -0.00613 2.60020 R31 2.03237 0.00001 0.00000 -0.00021 -0.00021 2.03216 R32 2.02417 -0.00141 0.00000 -0.00026 -0.00012 2.02405 R33 2.02617 -0.00074 0.00000 -0.00170 -0.00193 2.02424 A1 2.11797 -0.00064 0.00000 -0.00173 -0.00336 2.11461 A2 2.11391 0.00143 0.00000 -0.00290 -0.00383 2.11008 A3 2.08455 0.00148 0.00000 0.02292 0.02302 2.10757 A4 2.04844 -0.00116 0.00000 -0.00163 -0.00253 2.04591 A5 2.09847 0.00081 0.00000 0.03571 0.03559 2.13407 A6 1.32267 0.00287 0.00000 0.03822 0.03845 1.36112 A7 1.28524 0.00242 0.00000 0.04412 0.04422 1.32947 A8 1.36743 -0.00053 0.00000 0.01153 0.01153 1.37897 A9 2.05864 -0.00063 0.00000 0.01111 0.01097 2.06960 A10 0.87086 -0.00248 0.00000 -0.00740 -0.00760 0.86326 A11 0.88907 -0.00145 0.00000 -0.00791 -0.00817 0.88090 A12 0.75558 -0.00067 0.00000 0.00103 0.00090 0.75648 A13 2.15853 -0.00179 0.00000 -0.01034 -0.01193 2.14660 A14 2.06091 0.00068 0.00000 0.00354 0.00349 2.06440 A15 1.80446 -0.00320 0.00000 -0.02788 -0.02792 1.77654 A16 2.05039 -0.00354 0.00000 -0.03846 -0.03847 2.01193 A17 2.06212 0.00084 0.00000 0.00351 0.00348 2.06560 A18 1.89606 -0.00519 0.00000 -0.04726 -0.04749 1.84858 A19 2.13035 -0.00514 0.00000 -0.05552 -0.05569 2.07466 A20 1.80367 0.00116 0.00000 0.01604 0.01605 1.81973 A21 2.08241 -0.00025 0.00000 0.00500 0.00498 2.08739 A22 1.39819 0.00124 0.00000 0.01729 0.01740 1.41559 A23 1.82673 0.00083 0.00000 0.01220 0.01215 1.83887 A24 1.39688 0.00155 0.00000 0.02006 0.02001 1.41688 A25 0.97287 -0.00355 0.00000 -0.01381 -0.01396 0.95890 A26 1.10413 -0.00345 0.00000 -0.01967 -0.01973 1.08440 A27 0.84068 -0.00192 0.00000 -0.01464 -0.01483 0.82585 A28 0.86595 -0.00268 0.00000 -0.02384 -0.02358 0.84237 A29 1.10403 -0.00318 0.00000 -0.01909 -0.01917 1.08486 A30 1.03825 -0.00306 0.00000 -0.02279 -0.02281 1.01544 A31 2.11559 -0.00086 0.00000 -0.00314 -0.00448 2.11111 A32 2.12058 0.00211 0.00000 0.00068 -0.00060 2.11998 A33 1.99878 0.00339 0.00000 0.04288 0.04291 2.04168 A34 2.04443 -0.00167 0.00000 -0.00343 -0.00417 2.04026 A35 2.17720 -0.00010 0.00000 0.01379 0.01357 2.19077 A36 1.42274 0.00118 0.00000 0.01386 0.01395 1.43670 A37 1.38417 0.00089 0.00000 0.01796 0.01803 1.40219 A38 1.34620 0.00015 0.00000 0.01600 0.01592 1.36213 A39 2.06389 -0.00012 0.00000 0.01084 0.01066 2.07455 A40 0.86243 -0.00180 0.00000 -0.00590 -0.00619 0.85623 A41 0.86129 -0.00083 0.00000 -0.00301 -0.00328 0.85801 A42 0.78554 -0.00105 0.00000 -0.00537 -0.00561 0.77993 A43 0.86797 -0.00221 0.00000 -0.00572 -0.00605 0.86192 A44 0.85704 -0.00098 0.00000 -0.00124 -0.00149 0.85556 A45 2.21276 -0.00058 0.00000 0.01201 0.01174 2.22450 A46 0.77378 -0.00091 0.00000 -0.00220 -0.00249 0.77129 A47 2.01033 0.00322 0.00000 0.04404 0.04404 2.05438 A48 1.44274 0.00119 0.00000 0.01240 0.01249 1.45523 A49 1.32232 0.00008 0.00000 0.01947 0.01946 1.34178 A50 1.42260 0.00066 0.00000 0.01561 0.01560 1.43820 A51 2.01950 0.00009 0.00000 0.01785 0.01773 2.03724 A52 2.11453 -0.00117 0.00000 -0.00359 -0.00489 2.10963 A53 2.12069 0.00243 0.00000 0.00036 -0.00120 2.11949 A54 2.04471 -0.00170 0.00000 -0.00366 -0.00448 2.04024 A55 0.96314 -0.00355 0.00000 -0.01241 -0.01261 0.95052 A56 1.08331 -0.00305 0.00000 -0.01590 -0.01602 1.06729 A57 1.78253 -0.00336 0.00000 -0.02273 -0.02281 1.75972 A58 1.85634 0.00090 0.00000 0.00994 0.00990 1.86624 A59 0.85436 -0.00269 0.00000 -0.02135 -0.02117 0.83319 A60 0.82930 -0.00171 0.00000 -0.01312 -0.01330 0.81600 A61 2.12842 -0.00042 0.00000 0.00161 0.00159 2.13001 A62 1.08345 -0.00326 0.00000 -0.01693 -0.01707 1.06638 A63 1.01034 -0.00282 0.00000 -0.01865 -0.01875 0.99159 A64 2.00695 -0.00341 0.00000 -0.03050 -0.03060 1.97636 A65 1.43345 0.00144 0.00000 0.01675 0.01669 1.45014 A66 1.87546 -0.00485 0.00000 -0.04646 -0.04674 1.82872 A67 1.84888 0.00097 0.00000 0.01241 0.01244 1.86131 A68 2.10275 -0.00472 0.00000 -0.05397 -0.05415 2.04860 A69 1.44920 0.00106 0.00000 0.01368 0.01376 1.46296 A70 2.15704 -0.00196 0.00000 -0.01096 -0.01234 2.14469 A71 2.06251 0.00101 0.00000 0.00379 0.00367 2.06618 A72 2.06211 0.00070 0.00000 0.00407 0.00400 2.06611 A73 0.88276 -0.00232 0.00000 -0.01038 -0.01053 0.87223 A74 0.89105 -0.00140 0.00000 -0.00916 -0.00937 0.88167 A75 2.11875 0.00095 0.00000 0.03088 0.03077 2.14952 A76 0.75990 -0.00065 0.00000 -0.00060 -0.00072 0.75917 A77 2.12448 0.00114 0.00000 0.01614 0.01620 2.14067 A78 1.33837 0.00280 0.00000 0.03503 0.03527 1.37364 A79 1.30565 0.00015 0.00000 0.01715 0.01722 1.32287 A80 1.29556 0.00252 0.00000 0.04163 0.04168 1.33724 A81 1.99804 0.00006 0.00000 0.01626 0.01616 2.01419 A82 2.11773 -0.00064 0.00000 -0.00170 -0.00298 2.11475 A83 2.11491 0.00122 0.00000 -0.00239 -0.00335 2.11157 A84 2.04833 -0.00092 0.00000 -0.00120 -0.00214 2.04620 D1 -3.13498 0.00138 0.00000 0.00506 0.00469 -3.13030 D2 -0.05571 -0.00370 0.00000 -0.05810 -0.05816 -0.11388 D3 -2.06207 -0.00284 0.00000 -0.05558 -0.05554 -2.11762 D4 -1.68295 -0.00403 0.00000 -0.06364 -0.06328 -1.74623 D5 0.09002 0.00679 0.00000 0.09621 0.09581 0.18583 D6 -3.11390 0.00171 0.00000 0.03306 0.03296 -3.08094 D7 1.16293 0.00257 0.00000 0.03558 0.03558 1.19851 D8 1.54205 0.00137 0.00000 0.02751 0.02785 1.56989 D9 -1.55060 0.00566 0.00000 0.06803 0.06792 -1.48268 D10 1.52867 0.00058 0.00000 0.00487 0.00507 1.53374 D11 -0.47769 0.00144 0.00000 0.00739 0.00769 -0.47000 D12 -0.09857 0.00025 0.00000 -0.00068 -0.00004 -0.09862 D13 2.54961 0.00075 0.00000 0.00353 0.00361 2.55322 D14 2.99778 0.00139 0.00000 0.00704 0.00718 3.00496 D15 2.09274 0.00114 0.00000 0.01208 0.01235 2.10509 D16 -2.01796 0.00067 0.00000 0.00986 0.00993 -2.00804 D17 3.08031 0.00049 0.00000 0.00030 0.00048 3.08079 D18 -2.75470 0.00113 0.00000 0.00380 0.00404 -2.75065 D19 2.62345 0.00088 0.00000 0.00884 0.00921 2.63266 D20 -1.48726 0.00041 0.00000 0.00662 0.00679 -1.48047 D21 2.08244 -0.00032 0.00000 -0.00802 -0.00797 2.07446 D22 2.53061 0.00031 0.00000 -0.00452 -0.00441 2.52621 D23 1.62558 0.00007 0.00000 0.00052 0.00076 1.62634 D24 -2.48513 -0.00041 0.00000 -0.00170 -0.00166 -2.48679 D25 3.12914 -0.00079 0.00000 -0.00909 -0.00875 3.12038 D26 -0.09186 -0.00728 0.00000 -0.09950 -0.09917 -0.19104 D27 1.47138 -0.00406 0.00000 -0.05296 -0.05260 1.41878 D28 0.04991 0.00430 0.00000 0.05410 0.05414 0.10405 D29 3.11209 -0.00219 0.00000 -0.03631 -0.03628 3.07581 D30 -1.60785 0.00103 0.00000 0.01023 0.01029 -1.59755 D31 2.09496 0.00234 0.00000 0.04079 0.04102 2.13598 D32 -1.12604 -0.00414 0.00000 -0.04962 -0.04941 -1.17544 D33 0.43721 -0.00093 0.00000 -0.00308 -0.00283 0.43438 D34 1.72620 0.00341 0.00000 0.04587 0.04570 1.77190 D35 -1.49480 -0.00307 0.00000 -0.04454 -0.04472 -1.53952 D36 0.06845 0.00014 0.00000 0.00200 0.00186 0.07030 D37 2.59538 0.00134 0.00000 0.01479 0.01477 2.61015 D38 1.55564 0.00104 0.00000 0.01439 0.01451 1.57015 D39 2.02609 0.00213 0.00000 0.02587 0.02606 2.05216 D40 -1.48384 0.00021 0.00000 0.00285 0.00277 -1.48107 D41 -2.52358 -0.00009 0.00000 0.00246 0.00250 -2.52108 D42 -2.05312 0.00100 0.00000 0.01393 0.01406 -2.03907 D43 3.07470 0.00044 0.00000 0.00032 0.00048 3.07519 D44 2.03497 0.00014 0.00000 -0.00008 0.00022 2.03519 D45 2.50542 0.00123 0.00000 0.01139 0.01177 2.51719 D46 -2.73036 0.00051 0.00000 -0.00308 -0.00279 -2.73315 D47 2.51309 0.00021 0.00000 -0.00347 -0.00306 2.51003 D48 2.98355 0.00130 0.00000 0.00800 0.00850 2.99204 D49 -2.42280 -0.00092 0.00000 -0.00513 -0.00509 -2.42789 D50 2.44856 0.00006 0.00000 -0.00284 -0.00274 2.44582 D51 -3.13487 0.00007 0.00000 0.00042 0.00039 -3.13449 D52 -1.72609 -0.00122 0.00000 -0.00310 -0.00313 -1.72922 D53 -3.13791 -0.00024 0.00000 -0.00080 -0.00078 -3.13869 D54 -2.43816 -0.00023 0.00000 0.00245 0.00234 -2.43582 D55 3.11989 -0.00007 0.00000 0.00219 0.00217 3.12206 D56 1.70807 0.00091 0.00000 0.00448 0.00452 1.71259 D57 2.40782 0.00093 0.00000 0.00774 0.00765 2.41547 D58 0.97586 0.00022 0.00000 -0.01923 -0.01861 0.95725 D59 -2.61667 -0.00078 0.00000 -0.01054 -0.01087 -2.62754 D60 -1.61889 -0.00003 0.00000 -0.00269 -0.00290 -1.62180 D61 -2.06378 -0.00113 0.00000 -0.01687 -0.01708 -2.08087 D62 1.49838 -0.00041 0.00000 -0.00690 -0.00702 1.49135 D63 2.49615 0.00035 0.00000 0.00095 0.00094 2.49709 D64 2.05126 -0.00076 0.00000 -0.01323 -0.01324 2.03802 D65 -3.10338 -0.00020 0.00000 0.00214 0.00200 -3.10139 D66 -2.10561 0.00055 0.00000 0.00999 0.00996 -2.09564 D67 -2.55050 -0.00055 0.00000 -0.00419 -0.00422 -2.55471 D68 2.73217 -0.00087 0.00000 -0.00231 -0.00250 2.72967 D69 -2.55323 -0.00012 0.00000 0.00554 0.00546 -2.54777 D70 -2.99812 -0.00122 0.00000 -0.00865 -0.00872 -3.00684 D71 1.96473 0.00167 0.00000 0.02443 0.02442 1.98915 D72 -2.50963 -0.00090 0.00000 -0.00827 -0.00865 -2.51828 D73 -2.98633 -0.00114 0.00000 -0.00570 -0.00620 -2.99253 D74 -2.01947 -0.00182 0.00000 -0.02570 -0.02585 -2.04533 D75 2.04382 -0.00073 0.00000 -0.01012 -0.01030 2.03352 D76 -3.10027 0.00001 0.00000 0.00266 0.00250 -3.09777 D77 2.70621 -0.00024 0.00000 0.00523 0.00495 2.71116 D78 -2.61011 -0.00092 0.00000 -0.01478 -0.01470 -2.62481 D79 1.45318 0.00017 0.00000 0.00080 0.00085 1.45403 D80 -2.04325 -0.00016 0.00000 -0.00045 -0.00066 -2.04392 D81 -2.51996 -0.00041 0.00000 0.00213 0.00178 -2.51817 D82 -1.55310 -0.00108 0.00000 -0.01788 -0.01787 -1.57097 D83 2.51019 0.00000 0.00000 -0.00230 -0.00231 2.50788 D84 1.94527 0.00186 0.00000 0.02608 0.02603 1.97130 D85 0.96492 0.00033 0.00000 -0.01380 -0.01330 0.95162 D86 -0.45294 0.00104 0.00000 0.00602 0.00572 -0.44722 D87 -0.09146 0.00004 0.00000 0.00151 0.00155 -0.08991 D88 -1.44540 0.00400 0.00000 0.04904 0.04870 -1.39670 D89 1.63552 -0.00086 0.00000 -0.01208 -0.01213 1.62339 D90 -2.14337 -0.00200 0.00000 -0.03731 -0.03759 -2.18096 D91 -1.78190 -0.00300 0.00000 -0.04182 -0.04176 -1.82366 D92 -3.13583 0.00095 0.00000 0.00571 0.00539 -3.13044 D93 -0.05491 -0.00391 0.00000 -0.05541 -0.05544 -0.11035 D94 1.08733 0.00417 0.00000 0.05703 0.05675 1.14407 D95 1.44881 0.00316 0.00000 0.05252 0.05258 1.50138 D96 0.09487 0.00712 0.00000 0.10006 0.09973 0.19460 D97 -3.10739 0.00226 0.00000 0.03893 0.03889 -3.06850 D98 0.44398 -0.00120 0.00000 -0.00520 -0.00550 0.43847 D99 2.07417 0.00288 0.00000 0.05112 0.05104 2.12521 D100 -1.14077 -0.00287 0.00000 -0.03635 -0.03639 -1.17716 D101 0.06455 -0.00012 0.00000 0.00181 0.00125 0.06580 D102 1.69474 0.00397 0.00000 0.05813 0.05780 1.75253 D103 -1.52020 -0.00179 0.00000 -0.02935 -0.02964 -1.54983 D104 1.49653 -0.00517 0.00000 -0.06473 -0.06461 1.43192 D105 3.12672 -0.00108 0.00000 -0.00840 -0.00806 3.11865 D106 -0.08822 -0.00683 0.00000 -0.09588 -0.09550 -0.18371 D107 -1.58441 -0.00031 0.00000 -0.00361 -0.00376 -1.58817 D108 0.04578 0.00377 0.00000 0.05271 0.05278 0.09856 D109 3.11403 -0.00198 0.00000 -0.03476 -0.03465 3.07938 Item Value Threshold Converged? Maximum Force 0.010676 0.000450 NO RMS Force 0.002518 0.000300 NO Maximum Displacement 0.053165 0.001800 NO RMS Displacement 0.014182 0.001200 NO Predicted change in Energy=-1.348634D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.183622 0.386306 1.168370 2 6 0 -1.354265 0.406301 0.069735 3 1 0 -2.322987 -0.507776 1.741262 4 1 0 -2.830375 1.213324 1.384995 5 6 0 -1.137700 1.536369 -0.685208 6 1 0 -0.764776 -0.468596 -0.139753 7 1 0 -0.469221 1.519902 -1.523939 8 1 0 -1.736824 2.416629 -0.559643 9 6 0 -0.693404 1.061160 2.575865 10 6 0 -0.467400 2.203350 1.838591 11 1 0 -1.334235 1.079007 3.436148 12 1 0 -0.116417 0.171120 2.419209 13 6 0 0.335799 2.224740 0.721585 14 1 0 -1.027519 3.088362 2.082414 15 1 0 0.475893 3.123915 0.156722 16 1 0 0.954845 1.387115 0.471395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376674 0.000000 3 H 1.070986 2.137279 0.000000 4 H 1.071995 2.135438 1.829359 0.000000 5 C 2.419163 1.376188 3.386914 2.693556 0.000000 6 H 2.110727 1.075559 2.442903 3.069269 2.111037 7 H 3.387144 2.136167 4.267255 3.759113 1.072663 8 H 2.703307 2.141002 3.766948 2.534840 1.072182 9 C 2.158059 2.673249 2.411153 2.451116 3.325330 10 C 2.587714 2.672970 3.286773 2.601836 2.695131 11 H 2.518751 3.433026 2.523519 2.542381 4.151311 12 H 2.425746 2.666010 2.406130 3.085670 3.541798 13 C 3.150705 2.566699 3.946584 3.389355 2.150377 14 H 3.077849 3.369138 3.837555 2.693037 3.174989 15 H 3.948539 3.277571 4.851152 4.011286 2.415126 16 H 3.367101 2.540731 3.993414 3.897789 2.395569 6 7 8 9 10 6 H 0.000000 7 H 2.440789 0.000000 8 H 3.073387 1.827787 0.000000 9 C 3.117664 4.131476 3.571755 0.000000 10 C 3.337900 3.431285 2.721848 1.378132 0.000000 11 H 3.937820 5.054216 4.232925 1.072879 2.137227 12 H 2.716228 4.182357 4.067136 1.072206 2.142491 13 C 3.034342 2.487415 2.444204 2.418994 1.375969 14 H 4.202263 3.972096 2.816879 2.112977 1.075373 15 H 3.812256 2.508131 2.430957 3.387398 2.136803 16 H 2.602742 2.454986 3.060723 2.692910 2.135005 11 12 13 14 15 11 H 0.000000 12 H 1.827978 0.000000 13 C 3.386823 2.702552 0.000000 14 H 2.442166 3.074710 2.111003 0.000000 15 H 4.267651 3.766787 1.071080 2.443318 0.000000 16 H 3.758268 2.533817 1.071181 3.069102 1.828903 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 -0.093179 1.551322 0.279543 2 6 0 0.933996 0.880346 -0.344905 3 1 0 -0.629102 2.332602 -0.219854 4 1 0 -0.278675 1.421647 1.327374 5 6 0 1.638838 -0.137440 0.256096 6 1 0 1.118272 1.084562 -1.384696 7 1 0 2.421002 -0.651357 -0.268037 8 1 0 1.538819 -0.345142 1.303202 9 6 0 -1.633747 0.141162 -0.263886 10 6 0 -0.947594 -0.890531 0.339481 11 1 0 -2.439654 0.636570 0.242233 12 1 0 -1.500704 0.368872 -1.303152 13 6 0 0.099961 -1.545783 -0.265965 14 1 0 -1.168718 -1.119757 1.366606 15 1 0 0.627690 -2.330620 0.236772 16 1 0 0.321419 -1.391838 -1.302635 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5859745 4.0312158 2.5112153 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.4453831213 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.594842701 A.U. after 14 cycles Convg = 0.2256D-08 -V/T = 2.0012 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 0.022457313 0.001777090 0.011869779 2 6 -0.038225822 -0.020229987 -0.029057826 3 1 -0.007945604 -0.003583043 -0.005281779 4 1 -0.006919756 -0.005006497 -0.005235507 5 6 0.019845459 -0.000053029 0.022760481 6 1 -0.000098283 0.000033178 -0.000427317 7 1 -0.004541457 -0.001248353 -0.003671282 8 1 -0.006304639 -0.004220178 -0.006224587 9 6 -0.020523327 0.002475675 -0.022442033 10 6 0.035733623 0.017375707 0.028345708 11 1 0.003865519 0.000686159 0.002842044 12 1 0.006881848 0.004370241 0.006890111 13 6 -0.021918445 -0.001387848 -0.012599264 14 1 -0.000090525 -0.000131171 0.000306896 15 1 0.008267545 0.003396374 0.005186975 16 1 0.009516551 0.005745683 0.006737602 ------------------------------------------------------------------- Cartesian Forces: Max 0.038225822 RMS 0.013677181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008013658 RMS 0.001845160 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 --- -0.02710 0.00298 0.00555 0.00611 0.00794 Eigenvalues --- 0.00808 0.00972 0.00982 0.01119 0.01196 Eigenvalues --- 0.01245 0.01256 0.01275 0.01284 0.01328 Eigenvalues --- 0.01567 0.01644 0.01982 0.02181 0.02633 Eigenvalues --- 0.03215 0.03501 0.03629 0.04626 0.05865 Eigenvalues --- 0.06276 0.06371 0.07516 0.18431 0.23232 Eigenvalues --- 0.23301 0.26454 0.26541 0.28402 0.28571 Eigenvalues --- 0.29538 0.31676 0.32122 0.32250 0.33735 Eigenvalues --- 0.39054 0.39118 Eigenvectors required to have negative eigenvalues: R21 R4 R6 R24 D105 1 -0.29800 0.29215 0.20035 -0.19596 0.15499 D1 R22 R26 R16 R15 1 0.15385 -0.14836 -0.14470 0.14391 0.14376 RFO step: Lambda0=2.883230235D-06 Lambda=-2.03122760D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.590 Iteration 1 RMS(Cart)= 0.01388410 RMS(Int)= 0.00050073 Iteration 2 RMS(Cart)= 0.00025601 RMS(Int)= 0.00041445 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00041445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60154 -0.00305 0.00000 0.00067 0.00070 2.60224 R2 2.02387 -0.00068 0.00000 0.00112 0.00137 2.02523 R3 2.02578 -0.00012 0.00000 -0.00022 -0.00033 2.02545 R4 4.07814 -0.00114 0.00000 -0.04912 -0.04919 4.02895 R5 4.89007 0.00403 0.00000 0.06192 0.06168 4.95175 R6 4.75975 0.00021 0.00000 -0.01637 -0.01672 4.74303 R7 4.58399 -0.00040 0.00000 -0.01077 -0.01087 4.57312 R8 2.60062 -0.00290 0.00000 0.00053 0.00141 2.60203 R9 2.03251 0.00000 0.00000 -0.00012 -0.00012 2.03240 R10 5.05171 0.00003 0.00000 0.00591 0.00565 5.05736 R11 5.05118 0.00801 0.00000 0.11648 0.11650 5.16768 R12 5.03803 0.00161 0.00000 0.03501 0.03570 5.07373 R13 4.85036 0.00462 0.00000 0.07152 0.07130 4.92166 R14 4.80129 0.00582 0.00000 0.10360 0.10391 4.90520 R15 4.55642 0.00332 0.00000 0.04110 0.04075 4.59717 R16 4.63194 -0.00117 0.00000 -0.02195 -0.02220 4.60973 R17 4.91676 0.00456 0.00000 0.08232 0.08255 4.99931 R18 2.02704 -0.00020 0.00000 0.00103 0.00117 2.02821 R19 2.02613 -0.00011 0.00000 -0.00024 -0.00014 2.02599 R20 5.09306 -0.00006 0.00000 0.00152 0.00128 5.09434 R21 4.06362 -0.00105 0.00000 -0.04174 -0.04180 4.02183 R22 4.56393 0.00336 0.00000 0.04397 0.04367 4.60760 R23 4.52697 -0.00020 0.00000 -0.00035 -0.00070 4.52627 R24 4.70053 0.00053 0.00000 -0.00332 -0.00368 4.69685 R25 5.14355 0.00122 0.00000 0.02358 0.02413 5.16768 R26 4.61888 -0.00048 0.00000 -0.01228 -0.01230 4.60657 R27 2.60429 -0.00336 0.00000 0.00006 0.00087 2.60516 R28 2.02745 -0.00025 0.00000 0.00109 0.00121 2.02866 R29 2.02618 -0.00010 0.00000 -0.00034 -0.00024 2.02594 R30 2.60020 -0.00217 0.00000 0.00113 0.00107 2.60127 R31 2.03216 0.00001 0.00000 -0.00013 -0.00013 2.03203 R32 2.02405 -0.00062 0.00000 0.00103 0.00125 2.02530 R33 2.02424 -0.00025 0.00000 -0.00023 -0.00036 2.02388 A1 2.11461 -0.00040 0.00000 -0.00346 -0.00518 2.10943 A2 2.11008 0.00043 0.00000 -0.00566 -0.00674 2.10334 A3 2.10757 0.00124 0.00000 0.02389 0.02398 2.13155 A4 2.04591 -0.00070 0.00000 -0.00481 -0.00592 2.03999 A5 2.13407 0.00120 0.00000 0.03814 0.03805 2.17211 A6 1.36112 0.00224 0.00000 0.03921 0.03946 1.40058 A7 1.32947 0.00222 0.00000 0.04582 0.04598 1.37545 A8 1.37897 -0.00001 0.00000 0.01388 0.01395 1.39291 A9 2.06960 -0.00008 0.00000 0.01374 0.01364 2.08324 A10 0.86326 -0.00135 0.00000 -0.00563 -0.00585 0.85741 A11 0.88090 -0.00091 0.00000 -0.00764 -0.00794 0.87296 A12 0.75648 -0.00030 0.00000 0.00122 0.00107 0.75755 A13 2.14660 -0.00117 0.00000 -0.01081 -0.01244 2.13417 A14 2.06440 0.00035 0.00000 0.00238 0.00235 2.06675 A15 1.77654 -0.00209 0.00000 -0.02597 -0.02601 1.75053 A16 2.01193 -0.00251 0.00000 -0.03717 -0.03722 1.97471 A17 2.06560 0.00040 0.00000 0.00185 0.00187 2.06747 A18 1.84858 -0.00360 0.00000 -0.04632 -0.04651 1.80207 A19 2.07466 -0.00378 0.00000 -0.05574 -0.05590 2.01876 A20 1.81973 0.00096 0.00000 0.01767 0.01765 1.83738 A21 2.08739 0.00002 0.00000 0.00704 0.00697 2.09436 A22 1.41559 0.00104 0.00000 0.01908 0.01918 1.43476 A23 1.83887 0.00066 0.00000 0.01347 0.01339 1.85226 A24 1.41688 0.00116 0.00000 0.02070 0.02066 1.43754 A25 0.95890 -0.00192 0.00000 -0.01042 -0.01063 0.94828 A26 1.08440 -0.00198 0.00000 -0.01662 -0.01675 1.06764 A27 0.82585 -0.00129 0.00000 -0.01458 -0.01478 0.81107 A28 0.84237 -0.00168 0.00000 -0.02137 -0.02122 0.82116 A29 1.08486 -0.00187 0.00000 -0.01665 -0.01680 1.06806 A30 1.01544 -0.00189 0.00000 -0.02074 -0.02083 0.99462 A31 2.11111 -0.00055 0.00000 -0.00401 -0.00558 2.10553 A32 2.11998 0.00078 0.00000 -0.00503 -0.00654 2.11344 A33 2.04168 0.00274 0.00000 0.04420 0.04419 2.08587 A34 2.04026 -0.00098 0.00000 -0.00472 -0.00567 2.03459 A35 2.19077 0.00036 0.00000 0.01828 0.01807 2.20884 A36 1.43670 0.00086 0.00000 0.01607 0.01622 1.45291 A37 1.40219 0.00086 0.00000 0.02037 0.02048 1.42267 A38 1.36213 0.00045 0.00000 0.01922 0.01928 1.38141 A39 2.07455 0.00020 0.00000 0.01458 0.01451 2.08906 A40 0.85623 -0.00090 0.00000 -0.00368 -0.00401 0.85223 A41 0.85801 -0.00039 0.00000 -0.00140 -0.00170 0.85631 A42 0.77993 -0.00062 0.00000 -0.00491 -0.00520 0.77473 A43 0.86192 -0.00112 0.00000 -0.00422 -0.00456 0.85736 A44 0.85556 -0.00046 0.00000 -0.00039 -0.00066 0.85490 A45 2.22450 0.00002 0.00000 0.01417 0.01390 2.23840 A46 0.77129 -0.00050 0.00000 -0.00243 -0.00273 0.76856 A47 2.05438 0.00263 0.00000 0.04347 0.04345 2.09782 A48 1.45523 0.00080 0.00000 0.01310 0.01321 1.46844 A49 1.34178 0.00047 0.00000 0.02242 0.02254 1.36432 A50 1.43820 0.00067 0.00000 0.01652 0.01652 1.45472 A51 2.03724 0.00042 0.00000 0.02080 0.02080 2.05804 A52 2.10963 -0.00070 0.00000 -0.00399 -0.00536 2.10427 A53 2.11949 0.00093 0.00000 -0.00552 -0.00721 2.11227 A54 2.04024 -0.00100 0.00000 -0.00530 -0.00625 2.03398 A55 0.95052 -0.00189 0.00000 -0.00885 -0.00910 0.94142 A56 1.06729 -0.00175 0.00000 -0.01337 -0.01355 1.05374 A57 1.75972 -0.00208 0.00000 -0.02165 -0.02174 1.73798 A58 1.86624 0.00064 0.00000 0.01038 0.01032 1.87656 A59 0.83319 -0.00166 0.00000 -0.01916 -0.01907 0.81412 A60 0.81600 -0.00115 0.00000 -0.01263 -0.01285 0.80315 A61 2.13001 -0.00015 0.00000 0.00256 0.00249 2.13250 A62 1.06638 -0.00183 0.00000 -0.01349 -0.01368 1.05270 A63 0.99159 -0.00169 0.00000 -0.01630 -0.01646 0.97513 A64 1.97636 -0.00230 0.00000 -0.02997 -0.03008 1.94627 A65 1.45014 0.00103 0.00000 0.01671 0.01665 1.46679 A66 1.82872 -0.00339 0.00000 -0.04351 -0.04377 1.78495 A67 1.86131 0.00078 0.00000 0.01295 0.01297 1.87428 A68 2.04860 -0.00350 0.00000 -0.05196 -0.05217 1.99644 A69 1.46296 0.00086 0.00000 0.01404 0.01413 1.47708 A70 2.14469 -0.00125 0.00000 -0.01073 -0.01215 2.13254 A71 2.06618 0.00050 0.00000 0.00207 0.00200 2.06818 A72 2.06611 0.00037 0.00000 0.00249 0.00243 2.06854 A73 0.87223 -0.00132 0.00000 -0.00791 -0.00813 0.86410 A74 0.88167 -0.00090 0.00000 -0.00807 -0.00834 0.87333 A75 2.14952 0.00122 0.00000 0.03549 0.03539 2.18491 A76 0.75917 -0.00031 0.00000 0.00029 0.00013 0.75931 A77 2.14067 0.00093 0.00000 0.01775 0.01777 2.15844 A78 1.37364 0.00219 0.00000 0.03759 0.03791 1.41155 A79 1.32287 0.00051 0.00000 0.02149 0.02164 1.34451 A80 1.33724 0.00225 0.00000 0.04462 0.04473 1.38197 A81 2.01419 0.00044 0.00000 0.02160 0.02155 2.03574 A82 2.11475 -0.00039 0.00000 -0.00334 -0.00484 2.10991 A83 2.11157 0.00033 0.00000 -0.00553 -0.00673 2.10484 A84 2.04620 -0.00059 0.00000 -0.00413 -0.00543 2.04077 D1 -3.13030 0.00084 0.00000 0.00405 0.00370 -3.12660 D2 -0.11388 -0.00307 0.00000 -0.05810 -0.05810 -0.17198 D3 -2.11762 -0.00260 0.00000 -0.05795 -0.05782 -2.17544 D4 -1.74623 -0.00325 0.00000 -0.06392 -0.06357 -1.80980 D5 0.18583 0.00547 0.00000 0.10032 0.09982 0.28565 D6 -3.08094 0.00156 0.00000 0.03817 0.03802 -3.04292 D7 1.19851 0.00203 0.00000 0.03832 0.03830 1.23681 D8 1.56989 0.00138 0.00000 0.03235 0.03255 1.60245 D9 -1.48268 0.00438 0.00000 0.06971 0.06961 -1.41307 D10 1.53374 0.00047 0.00000 0.00756 0.00781 1.54155 D11 -0.47000 0.00093 0.00000 0.00771 0.00810 -0.46191 D12 -0.09862 0.00028 0.00000 0.00174 0.00235 -0.09627 D13 2.55322 0.00046 0.00000 0.00322 0.00328 2.55650 D14 3.00496 0.00085 0.00000 0.00663 0.00674 3.01170 D15 2.10509 0.00097 0.00000 0.01399 0.01426 2.11935 D16 -2.00804 0.00063 0.00000 0.01056 0.01062 -1.99742 D17 3.08079 0.00022 0.00000 0.00032 0.00050 3.08129 D18 -2.75065 0.00061 0.00000 0.00373 0.00396 -2.74670 D19 2.63266 0.00074 0.00000 0.01110 0.01148 2.64414 D20 -1.48047 0.00039 0.00000 0.00767 0.00784 -1.47263 D21 2.07446 -0.00039 0.00000 -0.00756 -0.00749 2.06697 D22 2.52621 -0.00001 0.00000 -0.00414 -0.00403 2.52217 D23 1.62634 0.00012 0.00000 0.00322 0.00349 1.62983 D24 -2.48679 -0.00022 0.00000 -0.00021 -0.00015 -2.48694 D25 3.12038 -0.00050 0.00000 -0.00567 -0.00535 3.11503 D26 -0.19104 -0.00586 0.00000 -0.10404 -0.10350 -0.29454 D27 1.41878 -0.00314 0.00000 -0.05402 -0.05369 1.36509 D28 0.10405 0.00341 0.00000 0.05648 0.05644 0.16049 D29 3.07581 -0.00195 0.00000 -0.04189 -0.04171 3.03410 D30 -1.59755 0.00077 0.00000 0.00813 0.00810 -1.58945 D31 2.13598 0.00220 0.00000 0.04569 0.04586 2.18184 D32 -1.17544 -0.00316 0.00000 -0.05268 -0.05229 -1.22773 D33 0.43438 -0.00044 0.00000 -0.00265 -0.00248 0.43190 D34 1.77190 0.00275 0.00000 0.04896 0.04882 1.82072 D35 -1.53952 -0.00261 0.00000 -0.04941 -0.04933 -1.58885 D36 0.07030 0.00011 0.00000 0.00061 0.00048 0.07078 D37 2.61015 0.00102 0.00000 0.01636 0.01641 2.62656 D38 1.57015 0.00094 0.00000 0.01746 0.01766 1.58781 D39 2.05216 0.00174 0.00000 0.02782 0.02806 2.08022 D40 -1.48107 0.00014 0.00000 0.00398 0.00391 -1.47717 D41 -2.52108 0.00006 0.00000 0.00509 0.00516 -2.51592 D42 -2.03907 0.00086 0.00000 0.01544 0.01556 -2.02351 D43 3.07519 0.00026 0.00000 0.00079 0.00094 3.07613 D44 2.03519 0.00018 0.00000 0.00189 0.00219 2.03738 D45 2.51719 0.00098 0.00000 0.01225 0.01259 2.52979 D46 -2.73315 0.00023 0.00000 -0.00248 -0.00223 -2.73538 D47 2.51003 0.00015 0.00000 -0.00138 -0.00098 2.50905 D48 2.99204 0.00095 0.00000 0.00898 0.00942 3.00146 D49 -2.42789 -0.00048 0.00000 -0.00362 -0.00359 -2.43148 D50 2.44582 -0.00005 0.00000 -0.00310 -0.00305 2.44277 D51 -3.13449 0.00003 0.00000 0.00000 -0.00003 -3.13452 D52 -1.72922 -0.00058 0.00000 -0.00153 -0.00154 -1.73076 D53 -3.13869 -0.00014 0.00000 -0.00101 -0.00100 -3.13969 D54 -2.43582 -0.00006 0.00000 0.00209 0.00202 -2.43380 D55 3.12206 0.00002 0.00000 0.00242 0.00241 3.12448 D56 1.71259 0.00045 0.00000 0.00293 0.00295 1.71554 D57 2.41547 0.00054 0.00000 0.00603 0.00597 2.42144 D58 0.95725 -0.00022 0.00000 -0.01958 -0.01896 0.93829 D59 -2.62754 -0.00071 0.00000 -0.01223 -0.01262 -2.64016 D60 -1.62180 -0.00013 0.00000 -0.00452 -0.00479 -1.62659 D61 -2.08087 -0.00104 0.00000 -0.01791 -0.01813 -2.09900 D62 1.49135 -0.00041 0.00000 -0.00855 -0.00869 1.48266 D63 2.49709 0.00017 0.00000 -0.00083 -0.00087 2.49623 D64 2.03802 -0.00073 0.00000 -0.01422 -0.01421 2.02382 D65 -3.10139 -0.00003 0.00000 0.00223 0.00205 -3.09934 D66 -2.09564 0.00055 0.00000 0.00995 0.00987 -2.08577 D67 -2.55471 -0.00036 0.00000 -0.00344 -0.00346 -2.55818 D68 2.72967 -0.00044 0.00000 -0.00184 -0.00204 2.72763 D69 -2.54777 0.00014 0.00000 0.00587 0.00579 -2.54199 D70 -3.00684 -0.00077 0.00000 -0.00752 -0.00755 -3.01439 D71 1.98915 0.00135 0.00000 0.02159 0.02164 2.01079 D72 -2.51828 -0.00075 0.00000 -0.00903 -0.00942 -2.52769 D73 -2.99253 -0.00081 0.00000 -0.00616 -0.00666 -2.99919 D74 -2.04533 -0.00156 0.00000 -0.02657 -0.02681 -2.07213 D75 2.03352 -0.00066 0.00000 -0.01153 -0.01172 2.02181 D76 -3.09777 0.00003 0.00000 0.00222 0.00208 -3.09569 D77 2.71116 -0.00003 0.00000 0.00508 0.00483 2.71600 D78 -2.62481 -0.00077 0.00000 -0.01533 -0.01531 -2.64013 D79 1.45403 0.00012 0.00000 -0.00028 -0.00022 1.45381 D80 -2.04392 -0.00020 0.00000 -0.00219 -0.00242 -2.04634 D81 -2.51817 -0.00025 0.00000 0.00068 0.00034 -2.51784 D82 -1.57097 -0.00100 0.00000 -0.01973 -0.01981 -1.59078 D83 2.50788 -0.00010 0.00000 -0.00468 -0.00472 2.50316 D84 1.97130 0.00148 0.00000 0.02388 0.02391 1.99521 D85 0.95162 -0.00009 0.00000 -0.01542 -0.01492 0.93670 D86 -0.44722 0.00053 0.00000 0.00505 0.00483 -0.44239 D87 -0.08991 0.00003 0.00000 0.00278 0.00279 -0.08712 D88 -1.39670 0.00301 0.00000 0.04988 0.04960 -1.34710 D89 1.62339 -0.00074 0.00000 -0.01015 -0.01013 1.61326 D90 -2.18096 -0.00191 0.00000 -0.03989 -0.04010 -2.22107 D91 -1.82366 -0.00241 0.00000 -0.04215 -0.04214 -1.86580 D92 -3.13044 0.00057 0.00000 0.00495 0.00466 -3.12578 D93 -0.11035 -0.00318 0.00000 -0.05508 -0.05506 -0.16542 D94 1.14407 0.00327 0.00000 0.05804 0.05759 1.20167 D95 1.50138 0.00277 0.00000 0.05577 0.05556 1.55694 D96 0.19460 0.00574 0.00000 0.10287 0.10236 0.29696 D97 -3.06850 0.00200 0.00000 0.04284 0.04263 -3.02587 D98 0.43847 -0.00077 0.00000 -0.00558 -0.00593 0.43254 D99 2.12521 0.00258 0.00000 0.05568 0.05554 2.18075 D100 -1.17716 -0.00226 0.00000 -0.04196 -0.04192 -1.21908 D101 0.06580 -0.00017 0.00000 -0.00005 -0.00059 0.06520 D102 1.75253 0.00319 0.00000 0.06121 0.06088 1.81341 D103 -1.54983 -0.00166 0.00000 -0.03643 -0.03658 -1.58642 D104 1.43192 -0.00402 0.00000 -0.06456 -0.06449 1.36743 D105 3.11865 -0.00066 0.00000 -0.00330 -0.00302 3.11564 D106 -0.18371 -0.00551 0.00000 -0.10094 -0.10048 -0.28419 D107 -1.58817 -0.00029 0.00000 -0.00451 -0.00472 -1.59289 D108 0.09856 0.00307 0.00000 0.05675 0.05675 0.15531 D109 3.07938 -0.00178 0.00000 -0.04088 -0.04071 3.03867 Item Value Threshold Converged? Maximum Force 0.008014 0.000450 NO RMS Force 0.001845 0.000300 NO Maximum Displacement 0.055074 0.001800 NO RMS Displacement 0.013940 0.001200 NO Predicted change in Energy=-1.059757D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.177328 0.376145 1.175001 2 6 0 -1.375465 0.382729 0.055524 3 1 0 -2.344750 -0.527694 1.726002 4 1 0 -2.838384 1.195610 1.375713 5 6 0 -1.126594 1.530037 -0.663990 6 1 0 -0.793920 -0.495285 -0.162635 7 1 0 -0.477750 1.509702 -1.518694 8 1 0 -1.744081 2.399171 -0.551176 9 6 0 -0.706473 1.068520 2.554405 10 6 0 -0.448310 2.225523 1.850691 11 1 0 -1.330403 1.088464 3.427764 12 1 0 -0.106848 0.190967 2.414029 13 6 0 0.331628 2.235302 0.716472 14 1 0 -1.003422 3.112159 2.099703 15 1 0 0.499538 3.143045 0.172011 16 1 0 0.970352 1.406835 0.486927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377046 0.000000 3 H 1.071708 2.135153 0.000000 4 H 1.071822 2.131620 1.826513 0.000000 5 C 2.411927 1.376936 3.380861 2.683738 0.000000 6 H 2.112458 1.075498 2.443987 3.066834 2.112808 7 H 3.380756 2.134040 4.262009 3.748178 1.073281 8 H 2.694443 2.137756 3.756711 2.521698 1.072106 9 C 2.132030 2.676241 2.432715 2.439367 3.278348 10 C 2.620354 2.734617 3.345480 2.645520 2.695809 11 H 2.509905 3.445591 2.556729 2.548804 4.120555 12 H 2.419993 2.684904 2.449094 3.090096 3.508160 13 C 3.156195 2.604428 3.976970 3.400666 2.128259 14 H 3.117515 3.430288 3.897094 2.750347 3.186892 15 H 3.978358 3.338945 4.896855 4.047607 2.438237 16 H 3.382848 2.595720 4.033313 3.916762 2.395198 6 7 8 9 10 6 H 0.000000 7 H 2.441072 0.000000 8 H 3.071098 1.825059 0.000000 9 C 3.136151 4.103302 3.534387 0.000000 10 C 3.402311 3.444709 2.734618 1.378592 0.000000 11 H 3.960687 5.037053 4.209637 1.073519 2.134983 12 H 2.753581 4.164485 4.043406 1.072080 2.138542 13 C 3.081525 2.485469 2.437694 2.411852 1.376535 14 H 4.263299 3.992117 2.843253 2.114567 1.075305 15 H 3.875883 2.545856 2.471876 3.381408 2.135001 16 H 2.674444 2.475903 3.070918 2.683406 2.131362 11 12 13 14 15 11 H 0.000000 12 H 1.824896 0.000000 13 C 3.380634 2.693188 0.000000 14 H 2.442541 3.071808 2.112951 0.000000 15 H 4.262619 3.756210 1.071742 2.444553 0.000000 16 H 3.747447 2.520400 1.070989 3.066751 1.826271 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 0.149202 1.548926 0.278022 2 6 0 1.088596 0.747188 -0.331083 3 1 0 -0.220303 2.429615 -0.208199 4 1 0 -0.046867 1.456414 1.327689 5 6 0 1.570477 -0.399667 0.259228 6 1 0 1.324970 0.930017 -1.364232 7 1 0 2.284753 -1.018238 -0.249803 8 1 0 1.444381 -0.577003 1.309020 9 6 0 -1.564580 0.402849 -0.265125 10 6 0 -1.101205 -0.753349 0.325643 11 1 0 -2.301498 1.009478 0.226196 12 1 0 -1.407168 0.591571 -1.308658 13 6 0 -0.143940 -1.546204 -0.265857 14 1 0 -1.373698 -0.952647 1.346579 15 1 0 0.218539 -2.428446 0.222907 16 1 0 0.085590 -1.439214 -1.306475 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5746708 4.0266681 2.4984956 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.1954752823 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.605378897 A.U. after 14 cycles Convg = 0.5523D-08 -V/T = 2.0013 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 0.017743014 0.001193526 0.011263071 2 6 -0.027588991 -0.013616403 -0.021456440 3 1 -0.006306361 -0.002462275 -0.003847054 4 1 -0.005766073 -0.004045292 -0.003898414 5 6 0.016367179 0.000165694 0.016793137 6 1 -0.000374007 -0.000102697 -0.000572234 7 1 -0.003696838 -0.000573262 -0.002795769 8 1 -0.004755409 -0.003184758 -0.005029243 9 6 -0.017013177 0.001145089 -0.016553870 10 6 0.025961972 0.012000192 0.020363719 11 1 0.003098230 0.000152608 0.002087432 12 1 0.005283154 0.003332902 0.005687245 13 6 -0.017400285 -0.000926314 -0.011252818 14 1 0.000118328 -0.000007194 0.000373207 15 1 0.006501772 0.002327155 0.003750872 16 1 0.007827493 0.004601029 0.005087156 ------------------------------------------------------------------- Cartesian Forces: Max 0.027588991 RMS 0.010296707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005582021 RMS 0.001338267 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 --- -0.02703 0.00298 0.00562 0.00649 0.00797 Eigenvalues --- 0.00805 0.00980 0.00990 0.01118 0.01195 Eigenvalues --- 0.01235 0.01252 0.01272 0.01299 0.01335 Eigenvalues --- 0.01563 0.01635 0.01974 0.02179 0.02605 Eigenvalues --- 0.03197 0.03486 0.03611 0.04628 0.05830 Eigenvalues --- 0.06197 0.06316 0.07412 0.18345 0.23187 Eigenvalues --- 0.23274 0.26429 0.26514 0.28251 0.28533 Eigenvalues --- 0.29431 0.31633 0.32023 0.32176 0.33668 Eigenvalues --- 0.39053 0.39114 Eigenvectors required to have negative eigenvalues: R21 R4 R6 R24 D105 1 -0.29966 0.29474 0.20154 -0.19694 0.15320 D1 R22 R16 R15 R26 1 0.15201 -0.14950 0.14487 0.14454 -0.14446 RFO step: Lambda0=1.891133968D-10 Lambda=-1.40932972D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.651 Iteration 1 RMS(Cart)= 0.01363976 RMS(Int)= 0.00055887 Iteration 2 RMS(Cart)= 0.00028184 RMS(Int)= 0.00045783 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00045783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60224 -0.00102 0.00000 0.00436 0.00440 2.60664 R2 2.02523 -0.00027 0.00000 0.00196 0.00226 2.02749 R3 2.02545 0.00003 0.00000 0.00066 0.00061 2.02606 R4 4.02895 -0.00133 0.00000 -0.05614 -0.05626 3.97270 R5 4.95175 0.00289 0.00000 0.05314 0.05285 5.00460 R6 4.74303 -0.00020 0.00000 -0.02086 -0.02122 4.72181 R7 4.57312 -0.00036 0.00000 -0.01119 -0.01123 4.56189 R8 2.60203 -0.00133 0.00000 0.00427 0.00514 2.60717 R9 2.03240 0.00000 0.00000 -0.00002 -0.00002 2.03238 R10 5.05736 0.00028 0.00000 0.00393 0.00358 5.06094 R11 5.16768 0.00558 0.00000 0.10764 0.10764 5.27532 R12 5.07373 0.00157 0.00000 0.04213 0.04290 5.11663 R13 4.92166 0.00328 0.00000 0.06218 0.06188 4.98354 R14 4.90520 0.00454 0.00000 0.10790 0.10821 5.01341 R15 4.59717 0.00217 0.00000 0.03489 0.03450 4.63167 R16 4.60973 -0.00088 0.00000 -0.02255 -0.02276 4.58698 R17 4.99931 0.00357 0.00000 0.08312 0.08336 5.08267 R18 2.02821 -0.00008 0.00000 0.00129 0.00149 2.02970 R19 2.02599 -0.00001 0.00000 0.00057 0.00070 2.02669 R20 5.09434 0.00012 0.00000 -0.00363 -0.00397 5.09037 R21 4.02183 -0.00120 0.00000 -0.05301 -0.05314 3.96869 R22 4.60760 0.00224 0.00000 0.03545 0.03511 4.64271 R23 4.52627 -0.00008 0.00000 -0.00076 -0.00110 4.52517 R24 4.69685 0.00014 0.00000 -0.00878 -0.00919 4.68767 R25 5.16768 0.00113 0.00000 0.02612 0.02676 5.19443 R26 4.60657 -0.00045 0.00000 -0.01670 -0.01664 4.58993 R27 2.60516 -0.00143 0.00000 0.00329 0.00404 2.60920 R28 2.02866 -0.00008 0.00000 0.00124 0.00140 2.03006 R29 2.02594 0.00000 0.00000 0.00052 0.00065 2.02659 R30 2.60127 -0.00064 0.00000 0.00510 0.00507 2.60635 R31 2.03203 0.00002 0.00000 0.00002 0.00002 2.03205 R32 2.02530 -0.00025 0.00000 0.00189 0.00217 2.02747 R33 2.02388 -0.00002 0.00000 0.00093 0.00092 2.02480 A1 2.10943 -0.00026 0.00000 -0.00555 -0.00737 2.10207 A2 2.10334 -0.00004 0.00000 -0.00793 -0.00916 2.09418 A3 2.13155 0.00096 0.00000 0.02540 0.02546 2.15701 A4 2.03999 -0.00053 0.00000 -0.00948 -0.01083 2.02916 A5 2.17211 0.00118 0.00000 0.03972 0.03966 2.21177 A6 1.40058 0.00166 0.00000 0.03977 0.04004 1.44061 A7 1.37545 0.00180 0.00000 0.04608 0.04629 1.42173 A8 1.39291 0.00024 0.00000 0.01612 0.01624 1.40915 A9 2.08324 0.00019 0.00000 0.01666 0.01658 2.09982 A10 0.85741 -0.00070 0.00000 -0.00412 -0.00436 0.85305 A11 0.87296 -0.00057 0.00000 -0.00704 -0.00738 0.86558 A12 0.75755 -0.00013 0.00000 0.00100 0.00081 0.75835 A13 2.13417 -0.00075 0.00000 -0.01116 -0.01285 2.12132 A14 2.06675 0.00014 0.00000 0.00100 0.00101 2.06775 A15 1.75053 -0.00133 0.00000 -0.02477 -0.02483 1.72570 A16 1.97471 -0.00172 0.00000 -0.03655 -0.03664 1.93807 A17 2.06747 0.00015 0.00000 0.00046 0.00055 2.06803 A18 1.80207 -0.00239 0.00000 -0.04474 -0.04490 1.75717 A19 2.01876 -0.00263 0.00000 -0.05491 -0.05506 1.96370 A20 1.83738 0.00075 0.00000 0.01916 0.01909 1.85647 A21 2.09436 0.00012 0.00000 0.00898 0.00886 2.10322 A22 1.43476 0.00082 0.00000 0.02086 0.02094 1.45571 A23 1.85226 0.00050 0.00000 0.01494 0.01481 1.86707 A24 1.43754 0.00083 0.00000 0.02169 0.02167 1.45921 A25 0.94828 -0.00098 0.00000 -0.00788 -0.00812 0.94016 A26 1.06764 -0.00110 0.00000 -0.01427 -0.01446 1.05318 A27 0.81107 -0.00085 0.00000 -0.01445 -0.01465 0.79642 A28 0.82116 -0.00103 0.00000 -0.01948 -0.01942 0.80174 A29 1.06806 -0.00107 0.00000 -0.01450 -0.01468 1.05338 A30 0.99462 -0.00113 0.00000 -0.01873 -0.01885 0.97576 A31 2.10553 -0.00036 0.00000 -0.00555 -0.00735 2.09818 A32 2.11344 0.00011 0.00000 -0.00964 -0.01133 2.10210 A33 2.08587 0.00204 0.00000 0.04480 0.04476 2.13063 A34 2.03459 -0.00066 0.00000 -0.00817 -0.00934 2.02525 A35 2.20884 0.00052 0.00000 0.02228 0.02210 2.23094 A36 1.45291 0.00064 0.00000 0.01864 0.01882 1.47174 A37 1.42267 0.00075 0.00000 0.02271 0.02287 1.44554 A38 1.38141 0.00053 0.00000 0.02154 0.02170 1.40310 A39 2.08906 0.00034 0.00000 0.01763 0.01763 2.10670 A40 0.85223 -0.00042 0.00000 -0.00213 -0.00248 0.84975 A41 0.85631 -0.00016 0.00000 -0.00040 -0.00073 0.85558 A42 0.77473 -0.00038 0.00000 -0.00497 -0.00531 0.76942 A43 0.85736 -0.00052 0.00000 -0.00316 -0.00351 0.85385 A44 0.85490 -0.00018 0.00000 0.00018 -0.00011 0.85479 A45 2.23840 0.00028 0.00000 0.01599 0.01573 2.25413 A46 0.76856 -0.00029 0.00000 -0.00287 -0.00321 0.76535 A47 2.09782 0.00196 0.00000 0.04247 0.04242 2.14025 A48 1.46844 0.00055 0.00000 0.01423 0.01435 1.48279 A49 1.36432 0.00060 0.00000 0.02497 0.02517 1.38949 A50 1.45472 0.00058 0.00000 0.01707 0.01709 1.47181 A51 2.05804 0.00054 0.00000 0.02402 0.02409 2.08213 A52 2.10427 -0.00042 0.00000 -0.00495 -0.00637 2.09790 A53 2.11227 0.00016 0.00000 -0.00986 -0.01166 2.10061 A54 2.03398 -0.00067 0.00000 -0.00885 -0.00997 2.02402 A55 0.94142 -0.00096 0.00000 -0.00615 -0.00643 0.93499 A56 1.05374 -0.00098 0.00000 -0.01106 -0.01129 1.04245 A57 1.73798 -0.00126 0.00000 -0.02091 -0.02102 1.71696 A58 1.87656 0.00043 0.00000 0.01062 0.01054 1.88710 A59 0.81412 -0.00099 0.00000 -0.01732 -0.01731 0.79681 A60 0.80315 -0.00078 0.00000 -0.01235 -0.01259 0.79056 A61 2.13250 -0.00004 0.00000 0.00282 0.00271 2.13521 A62 1.05270 -0.00099 0.00000 -0.01057 -0.01081 1.04189 A63 0.97513 -0.00098 0.00000 -0.01382 -0.01401 0.96112 A64 1.94627 -0.00151 0.00000 -0.02941 -0.02954 1.91673 A65 1.46679 0.00070 0.00000 0.01643 0.01637 1.48317 A66 1.78495 -0.00227 0.00000 -0.04060 -0.04086 1.74410 A67 1.87428 0.00059 0.00000 0.01307 0.01307 1.88735 A68 1.99644 -0.00246 0.00000 -0.04952 -0.04975 1.94669 A69 1.47708 0.00065 0.00000 0.01409 0.01418 1.49126 A70 2.13254 -0.00079 0.00000 -0.01075 -0.01221 2.12034 A71 2.06818 0.00020 0.00000 0.00064 0.00062 2.06880 A72 2.06854 0.00017 0.00000 0.00094 0.00091 2.06945 A73 0.86410 -0.00074 0.00000 -0.00617 -0.00644 0.85765 A74 0.87333 -0.00059 0.00000 -0.00713 -0.00746 0.86586 A75 2.18491 0.00114 0.00000 0.03795 0.03789 2.22280 A76 0.75931 -0.00016 0.00000 0.00050 0.00029 0.75960 A77 2.15844 0.00070 0.00000 0.01927 0.01925 2.17769 A78 1.41155 0.00163 0.00000 0.03894 0.03931 1.45086 A79 1.34451 0.00062 0.00000 0.02603 0.02626 1.37076 A80 1.38197 0.00180 0.00000 0.04543 0.04559 1.42756 A81 2.03574 0.00058 0.00000 0.02723 0.02722 2.06296 A82 2.10991 -0.00026 0.00000 -0.00567 -0.00733 2.10257 A83 2.10484 -0.00007 0.00000 -0.00820 -0.00965 2.09519 A84 2.04077 -0.00050 0.00000 -0.00906 -0.01075 2.03002 D1 -3.12660 0.00045 0.00000 0.00323 0.00294 -3.12366 D2 -0.17198 -0.00236 0.00000 -0.05732 -0.05724 -0.22923 D3 -2.17544 -0.00212 0.00000 -0.05920 -0.05897 -2.23441 D4 -1.80980 -0.00246 0.00000 -0.06356 -0.06322 -1.87302 D5 0.28565 0.00416 0.00000 0.10477 0.10418 0.38983 D6 -3.04292 0.00135 0.00000 0.04422 0.04400 -2.99892 D7 1.23681 0.00158 0.00000 0.04234 0.04227 1.27908 D8 1.60245 0.00125 0.00000 0.03798 0.03803 1.64047 D9 -1.41307 0.00321 0.00000 0.07132 0.07125 -1.34181 D10 1.54155 0.00040 0.00000 0.01077 0.01107 1.55262 D11 -0.46191 0.00063 0.00000 0.00890 0.00934 -0.45256 D12 -0.09627 0.00030 0.00000 0.00453 0.00510 -0.09117 D13 2.55650 0.00029 0.00000 0.00282 0.00288 2.55938 D14 3.01170 0.00051 0.00000 0.00587 0.00595 3.01764 D15 2.11935 0.00079 0.00000 0.01553 0.01577 2.13513 D16 -1.99742 0.00053 0.00000 0.01066 0.01071 -1.98671 D17 3.08129 0.00008 0.00000 0.00078 0.00096 3.08225 D18 -2.74670 0.00031 0.00000 0.00384 0.00402 -2.74267 D19 2.64414 0.00059 0.00000 0.01349 0.01385 2.65799 D20 -1.47263 0.00033 0.00000 0.00863 0.00878 -1.46384 D21 2.06697 -0.00033 0.00000 -0.00597 -0.00586 2.06112 D22 2.52217 -0.00010 0.00000 -0.00291 -0.00279 2.51939 D23 1.62983 0.00018 0.00000 0.00674 0.00704 1.63687 D24 -2.48694 -0.00008 0.00000 0.00188 0.00197 -2.48497 D25 3.11503 -0.00027 0.00000 -0.00291 -0.00266 3.11238 D26 -0.29454 -0.00442 0.00000 -0.10768 -0.10698 -0.40153 D27 1.36509 -0.00232 0.00000 -0.05580 -0.05553 1.30956 D28 0.16049 0.00255 0.00000 0.05761 0.05749 0.21798 D29 3.03410 -0.00161 0.00000 -0.04716 -0.04684 2.98726 D30 -1.58945 0.00049 0.00000 0.00472 0.00462 -1.58483 D31 2.18184 0.00185 0.00000 0.04981 0.04989 2.23173 D32 -1.22773 -0.00231 0.00000 -0.05496 -0.05444 -1.28217 D33 0.43190 -0.00021 0.00000 -0.00308 -0.00298 0.42892 D34 1.82072 0.00211 0.00000 0.05179 0.05165 1.87237 D35 -1.58885 -0.00205 0.00000 -0.05297 -0.05268 -1.64154 D36 0.07078 0.00005 0.00000 -0.00110 -0.00123 0.06955 D37 2.62656 0.00076 0.00000 0.01843 0.01852 2.64508 D38 1.58781 0.00083 0.00000 0.02100 0.02126 1.60907 D39 2.08022 0.00135 0.00000 0.02921 0.02948 2.10970 D40 -1.47717 0.00011 0.00000 0.00587 0.00579 -1.47138 D41 -2.51592 0.00017 0.00000 0.00844 0.00853 -2.50738 D42 -2.02351 0.00070 0.00000 0.01665 0.01675 -2.00676 D43 3.07613 0.00015 0.00000 0.00169 0.00183 3.07796 D44 2.03738 0.00022 0.00000 0.00426 0.00457 2.04195 D45 2.52979 0.00074 0.00000 0.01247 0.01279 2.54258 D46 -2.73538 0.00009 0.00000 -0.00147 -0.00127 -2.73666 D47 2.50905 0.00016 0.00000 0.00111 0.00147 2.51052 D48 3.00146 0.00068 0.00000 0.00932 0.00969 3.01115 D49 -2.43148 -0.00021 0.00000 -0.00166 -0.00162 -2.43310 D50 2.44277 -0.00009 0.00000 -0.00364 -0.00364 2.43913 D51 -3.13452 0.00000 0.00000 -0.00035 -0.00038 -3.13490 D52 -1.73076 -0.00020 0.00000 0.00080 0.00084 -1.72991 D53 -3.13969 -0.00007 0.00000 -0.00119 -0.00118 -3.14087 D54 -2.43380 0.00002 0.00000 0.00210 0.00208 -2.43172 D55 3.12448 0.00006 0.00000 0.00300 0.00300 3.12748 D56 1.71554 0.00019 0.00000 0.00102 0.00098 1.71653 D57 2.42144 0.00028 0.00000 0.00431 0.00424 2.42568 D58 0.93829 -0.00032 0.00000 -0.01862 -0.01797 0.92032 D59 -2.64016 -0.00063 0.00000 -0.01467 -0.01507 -2.65523 D60 -1.62659 -0.00022 0.00000 -0.00771 -0.00804 -1.63463 D61 -2.09900 -0.00089 0.00000 -0.01923 -0.01944 -2.11844 D62 1.48266 -0.00037 0.00000 -0.01032 -0.01048 1.47218 D63 2.49623 0.00004 0.00000 -0.00337 -0.00345 2.49278 D64 2.02382 -0.00063 0.00000 -0.01488 -0.01484 2.00898 D65 -3.09934 0.00002 0.00000 0.00177 0.00156 -3.09778 D66 -2.08577 0.00043 0.00000 0.00872 0.00858 -2.07719 D67 -2.55818 -0.00024 0.00000 -0.00280 -0.00281 -2.56099 D68 2.72763 -0.00021 0.00000 -0.00165 -0.00183 2.72580 D69 -2.54199 0.00019 0.00000 0.00530 0.00520 -2.53679 D70 -3.01439 -0.00048 0.00000 -0.00622 -0.00620 -3.02059 D71 2.01079 0.00094 0.00000 0.01768 0.01779 2.02858 D72 -2.52769 -0.00062 0.00000 -0.00961 -0.01000 -2.53769 D73 -2.99919 -0.00060 0.00000 -0.00656 -0.00703 -3.00622 D74 -2.07213 -0.00126 0.00000 -0.02746 -0.02774 -2.09987 D75 2.02181 -0.00057 0.00000 -0.01272 -0.01292 2.00889 D76 -3.09569 0.00002 0.00000 0.00147 0.00136 -3.09433 D77 2.71600 0.00004 0.00000 0.00452 0.00433 2.72033 D78 -2.64013 -0.00062 0.00000 -0.01638 -0.01639 -2.65651 D79 1.45381 0.00007 0.00000 -0.00164 -0.00156 1.45224 D80 -2.04634 -0.00023 0.00000 -0.00432 -0.00458 -2.05092 D81 -2.51784 -0.00021 0.00000 -0.00127 -0.00161 -2.51945 D82 -1.59078 -0.00087 0.00000 -0.02217 -0.02232 -1.61310 D83 2.50316 -0.00018 0.00000 -0.00743 -0.00750 2.49566 D84 1.99521 0.00103 0.00000 0.02052 0.02063 2.01584 D85 0.93670 -0.00021 0.00000 -0.01554 -0.01503 0.92167 D86 -0.44239 0.00027 0.00000 0.00489 0.00475 -0.43764 D87 -0.08712 0.00004 0.00000 0.00411 0.00411 -0.08301 D88 -1.34710 0.00217 0.00000 0.05104 0.05081 -1.29629 D89 1.61326 -0.00053 0.00000 -0.00791 -0.00784 1.60542 D90 -2.22107 -0.00160 0.00000 -0.04184 -0.04197 -2.26304 D91 -1.86580 -0.00183 0.00000 -0.04262 -0.04261 -1.90841 D92 -3.12578 0.00030 0.00000 0.00432 0.00408 -3.12170 D93 -0.16542 -0.00240 0.00000 -0.05464 -0.05456 -0.21998 D94 1.20167 0.00242 0.00000 0.05921 0.05866 1.26033 D95 1.55694 0.00220 0.00000 0.05843 0.05802 1.61496 D96 0.29696 0.00433 0.00000 0.10536 0.10471 0.40167 D97 -3.02587 0.00162 0.00000 0.04641 0.04607 -2.97980 D98 0.43254 -0.00051 0.00000 -0.00619 -0.00657 0.42597 D99 2.18075 0.00208 0.00000 0.05807 0.05783 2.23858 D100 -1.21908 -0.00177 0.00000 -0.04832 -0.04820 -1.26728 D101 0.06520 -0.00020 0.00000 -0.00183 -0.00233 0.06287 D102 1.81341 0.00240 0.00000 0.06243 0.06207 1.87548 D103 -1.58642 -0.00145 0.00000 -0.04396 -0.04396 -1.63037 D104 1.36743 -0.00295 0.00000 -0.06425 -0.06420 1.30323 D105 3.11564 -0.00036 0.00000 0.00001 0.00020 3.11584 D106 -0.28419 -0.00421 0.00000 -0.10638 -0.10583 -0.39001 D107 -1.59289 -0.00025 0.00000 -0.00526 -0.00551 -1.59840 D108 0.15531 0.00235 0.00000 0.05901 0.05890 0.21421 D109 3.03867 -0.00151 0.00000 -0.04738 -0.04713 2.99154 Item Value Threshold Converged? Maximum Force 0.005582 0.000450 NO RMS Force 0.001338 0.000300 NO Maximum Displacement 0.058167 0.001800 NO RMS Displacement 0.013699 0.001200 NO Predicted change in Energy=-7.752118D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.169632 0.366730 1.184169 2 6 0 -1.396375 0.361691 0.041925 3 1 0 -2.365686 -0.546614 1.711887 4 1 0 -2.848275 1.176069 1.368302 5 6 0 -1.112594 1.525412 -0.642673 6 1 0 -0.824701 -0.520207 -0.186368 7 1 0 -0.486024 1.500479 -1.514693 8 1 0 -1.750127 2.382320 -0.545385 9 6 0 -0.721394 1.074593 2.533626 10 6 0 -0.430068 2.245128 1.861770 11 1 0 -1.327346 1.096957 3.420394 12 1 0 -0.097527 0.210708 2.412858 13 6 0 0.325759 2.244554 0.708092 14 1 0 -0.979510 3.133777 2.116168 15 1 0 0.522536 3.161055 0.186169 16 1 0 0.988756 1.428578 0.501504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379375 0.000000 3 H 1.072903 2.133859 0.000000 4 H 1.072143 2.128497 1.821697 0.000000 5 C 2.407743 1.379656 3.377497 2.679300 0.000000 6 H 2.115152 1.075487 2.445139 3.064181 2.115574 7 H 3.376948 2.132753 4.258466 3.741274 1.074072 8 H 2.688855 2.133779 3.748712 2.514591 1.072476 9 C 2.102260 2.678134 2.450972 2.427324 3.231895 10 C 2.648321 2.791580 3.400428 2.689632 2.693709 11 H 2.498675 3.458241 2.588141 2.555497 4.091235 12 H 2.414050 2.707605 2.491876 3.096713 3.477798 13 C 3.159090 2.637175 4.005259 3.413507 2.100140 14 H 3.153024 3.487222 3.953506 2.807883 3.196209 15 H 4.006497 3.396978 4.941300 4.086560 2.456818 16 H 3.401319 2.652981 4.076604 3.941815 2.394617 6 7 8 9 10 6 H 0.000000 7 H 2.441786 0.000000 8 H 3.067567 1.820757 0.000000 9 C 3.154746 4.077458 3.499821 0.000000 10 C 3.463767 3.458054 2.748777 1.380729 0.000000 11 H 3.984546 5.022523 4.190263 1.074261 2.133709 12 H 2.796247 4.152119 4.024697 1.072423 2.133810 13 C 3.125303 2.480607 2.428886 2.407885 1.379220 14 H 4.321717 4.011776 2.870959 2.116869 1.075315 15 H 3.937704 2.582177 2.511294 3.378052 2.134013 16 H 2.749465 2.499039 3.083355 2.679447 2.128412 11 12 13 14 15 11 H 0.000000 12 H 1.820171 0.000000 13 C 3.377324 2.687365 0.000000 14 H 2.443487 3.067613 2.115921 0.000000 15 H 4.259433 3.747955 1.072892 2.445768 0.000000 16 H 3.740885 2.513263 1.071476 3.064133 1.821612 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 0.491099 1.477963 0.274190 2 6 0 1.260385 0.497068 -0.316334 3 1 0 0.372830 2.433985 -0.198203 4 1 0 0.291181 1.440992 1.326880 5 6 0 1.410950 -0.747102 0.260573 6 1 0 1.557296 0.626315 -1.341913 7 1 0 1.993155 -1.504035 -0.231077 8 1 0 1.260098 -0.879397 1.314113 9 6 0 -1.405418 0.748565 -0.264972 10 6 0 -1.270816 -0.498872 0.311393 11 1 0 -2.006647 1.501387 0.210234 12 1 0 -1.226996 0.883078 -1.313859 13 6 0 -0.487094 -1.477326 -0.263634 14 1 0 -1.600344 -0.634179 1.325989 15 1 0 -0.375224 -2.433233 0.210522 16 1 0 -0.259985 -1.436700 -1.309976 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5770163 4.0171241 2.4866150 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9516923881 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.613056776 A.U. after 13 cycles Convg = 0.4328D-08 -V/T = 2.0014 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 0.012576146 0.000678635 0.008667062 2 6 -0.017716847 -0.007678044 -0.013834992 3 1 -0.004289910 -0.001318377 -0.002411498 4 1 -0.004242715 -0.003009551 -0.002485775 5 6 0.011887715 0.000066305 0.011101154 6 1 -0.000528810 -0.000192612 -0.000601458 7 1 -0.002698471 -0.000046590 -0.001841613 8 1 -0.003009500 -0.002092860 -0.003707061 9 6 -0.012191092 0.000505924 -0.010928453 10 6 0.016634173 0.006968713 0.012917093 11 1 0.002182727 -0.000166099 0.001295810 12 1 0.003435484 0.002226370 0.004278352 13 6 -0.012363554 -0.000717712 -0.008488939 14 1 0.000235564 0.000087189 0.000351358 15 1 0.004373648 0.001239130 0.002328154 16 1 0.005715444 0.003449579 0.003360806 ------------------------------------------------------------------- Cartesian Forces: Max 0.017716847 RMS 0.006876576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003382122 RMS 0.000878547 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 --- -0.02691 0.00297 0.00563 0.00672 0.00795 Eigenvalues --- 0.00802 0.00976 0.01006 0.01115 0.01192 Eigenvalues --- 0.01224 0.01246 0.01266 0.01304 0.01369 Eigenvalues --- 0.01559 0.01623 0.01962 0.02180 0.02584 Eigenvalues --- 0.03171 0.03467 0.03586 0.04631 0.05778 Eigenvalues --- 0.06091 0.06236 0.07268 0.18224 0.23119 Eigenvalues --- 0.23231 0.26391 0.26473 0.28026 0.28487 Eigenvalues --- 0.29286 0.31568 0.31872 0.32072 0.33581 Eigenvalues --- 0.39052 0.39109 Eigenvectors required to have negative eigenvalues: R21 R4 R6 R24 D105 1 -0.30187 0.29739 0.20264 -0.19798 0.15101 R22 D1 R16 R15 R26 1 -0.15063 0.14975 0.14583 0.14554 -0.14433 RFO step: Lambda0=7.518699382D-08 Lambda=-8.06081326D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.772 Iteration 1 RMS(Cart)= 0.01332964 RMS(Int)= 0.00060592 Iteration 2 RMS(Cart)= 0.00030365 RMS(Int)= 0.00049408 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00049408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60664 -0.00002 0.00000 0.00753 0.00763 2.61427 R2 2.02749 -0.00009 0.00000 0.00252 0.00286 2.03036 R3 2.02606 0.00010 0.00000 0.00153 0.00157 2.02763 R4 3.97270 -0.00120 0.00000 -0.06635 -0.06649 3.90620 R5 5.00460 0.00174 0.00000 0.04044 0.04009 5.04469 R6 4.72181 -0.00038 0.00000 -0.02808 -0.02840 4.69341 R7 4.56189 -0.00029 0.00000 -0.01417 -0.01421 4.54768 R8 2.60717 -0.00044 0.00000 0.00701 0.00784 2.61501 R9 2.03238 0.00000 0.00000 0.00016 0.00016 2.03254 R10 5.06094 0.00029 0.00000 0.00088 0.00043 5.06137 R11 5.27532 0.00338 0.00000 0.09622 0.09622 5.37154 R12 5.11663 0.00133 0.00000 0.05132 0.05205 5.16869 R13 4.98354 0.00197 0.00000 0.05035 0.04995 5.03349 R14 5.01341 0.00314 0.00000 0.11266 0.11294 5.12635 R15 4.63167 0.00117 0.00000 0.02365 0.02327 4.65493 R16 4.58698 -0.00059 0.00000 -0.02539 -0.02552 4.56145 R17 5.08267 0.00244 0.00000 0.08238 0.08260 5.16527 R18 2.02970 -0.00003 0.00000 0.00152 0.00177 2.03147 R19 2.02669 0.00003 0.00000 0.00131 0.00148 2.02817 R20 5.09037 0.00014 0.00000 -0.00910 -0.00948 5.08089 R21 3.96869 -0.00110 0.00000 -0.06416 -0.06430 3.90439 R22 4.64271 0.00121 0.00000 0.02184 0.02154 4.66425 R23 4.52517 -0.00001 0.00000 -0.00014 -0.00044 4.52473 R24 4.68767 -0.00009 0.00000 -0.01402 -0.01441 4.67326 R25 5.19443 0.00093 0.00000 0.02857 0.02921 5.22364 R26 4.58993 -0.00039 0.00000 -0.02314 -0.02306 4.56687 R27 2.60920 -0.00041 0.00000 0.00606 0.00675 2.61595 R28 2.03006 -0.00002 0.00000 0.00133 0.00152 2.03157 R29 2.02659 0.00003 0.00000 0.00135 0.00156 2.02814 R30 2.60635 0.00014 0.00000 0.00795 0.00797 2.61432 R31 2.03205 0.00003 0.00000 0.00022 0.00022 2.03228 R32 2.02747 -0.00007 0.00000 0.00249 0.00280 2.03027 R33 2.02480 0.00007 0.00000 0.00203 0.00220 2.02699 A1 2.10207 -0.00014 0.00000 -0.00823 -0.01012 2.09195 A2 2.09418 -0.00021 0.00000 -0.00968 -0.01107 2.08311 A3 2.15701 0.00066 0.00000 0.02811 0.02813 2.18513 A4 2.02916 -0.00045 0.00000 -0.01561 -0.01722 2.01194 A5 2.21177 0.00092 0.00000 0.04065 0.04062 2.25240 A6 1.44061 0.00108 0.00000 0.03988 0.04013 1.48074 A7 1.42173 0.00124 0.00000 0.04412 0.04439 1.46612 A8 1.40915 0.00030 0.00000 0.01762 0.01777 1.42692 A9 2.09982 0.00027 0.00000 0.01999 0.01993 2.11975 A10 0.85305 -0.00030 0.00000 -0.00229 -0.00254 0.85051 A11 0.86558 -0.00030 0.00000 -0.00547 -0.00582 0.85976 A12 0.75835 -0.00006 0.00000 0.00078 0.00054 0.75889 A13 2.12132 -0.00040 0.00000 -0.01093 -0.01273 2.10859 A14 2.06775 0.00001 0.00000 -0.00064 -0.00054 2.06721 A15 1.72570 -0.00074 0.00000 -0.02415 -0.02423 1.70147 A16 1.93807 -0.00104 0.00000 -0.03647 -0.03659 1.90147 A17 2.06803 0.00001 0.00000 -0.00083 -0.00062 2.06741 A18 1.75717 -0.00138 0.00000 -0.04201 -0.04214 1.71503 A19 1.96370 -0.00160 0.00000 -0.05241 -0.05255 1.91115 A20 1.85647 0.00051 0.00000 0.02150 0.02136 1.87783 A21 2.10322 0.00015 0.00000 0.01201 0.01184 2.11506 A22 1.45571 0.00058 0.00000 0.02365 0.02370 1.47941 A23 1.86707 0.00034 0.00000 0.01743 0.01725 1.88432 A24 1.45921 0.00054 0.00000 0.02391 0.02390 1.48311 A25 0.94016 -0.00040 0.00000 -0.00527 -0.00552 0.93463 A26 1.05318 -0.00051 0.00000 -0.01158 -0.01182 1.04136 A27 0.79642 -0.00050 0.00000 -0.01386 -0.01405 0.78237 A28 0.80174 -0.00055 0.00000 -0.01763 -0.01765 0.78409 A29 1.05338 -0.00052 0.00000 -0.01165 -0.01186 1.04152 A30 0.97576 -0.00056 0.00000 -0.01552 -0.01565 0.96011 A31 2.09818 -0.00021 0.00000 -0.00769 -0.00967 2.08851 A32 2.10210 -0.00018 0.00000 -0.01271 -0.01446 2.08764 A33 2.13063 0.00133 0.00000 0.04491 0.04486 2.17549 A34 2.02525 -0.00049 0.00000 -0.01363 -0.01499 2.01027 A35 2.23094 0.00051 0.00000 0.02620 0.02607 2.25701 A36 1.47174 0.00044 0.00000 0.02158 0.02178 1.49351 A37 1.44554 0.00056 0.00000 0.02467 0.02490 1.47044 A38 1.40310 0.00045 0.00000 0.02152 0.02174 1.42484 A39 2.10670 0.00033 0.00000 0.01903 0.01900 2.12570 A40 0.84975 -0.00013 0.00000 -0.00059 -0.00092 0.84882 A41 0.85558 -0.00003 0.00000 0.00046 0.00010 0.85568 A42 0.76942 -0.00023 0.00000 -0.00515 -0.00555 0.76387 A43 0.85385 -0.00018 0.00000 -0.00195 -0.00229 0.85156 A44 0.85479 -0.00003 0.00000 0.00105 0.00074 0.85553 A45 2.25413 0.00033 0.00000 0.01780 0.01758 2.27172 A46 0.76535 -0.00017 0.00000 -0.00308 -0.00346 0.76188 A47 2.14025 0.00126 0.00000 0.04135 0.04126 2.18151 A48 1.48279 0.00035 0.00000 0.01595 0.01608 1.49887 A49 1.38949 0.00054 0.00000 0.02643 0.02671 1.41620 A50 1.47181 0.00042 0.00000 0.01663 0.01668 1.48849 A51 2.08213 0.00050 0.00000 0.02749 0.02757 2.10970 A52 2.09790 -0.00023 0.00000 -0.00669 -0.00812 2.08978 A53 2.10061 -0.00016 0.00000 -0.01260 -0.01449 2.08612 A54 2.02402 -0.00049 0.00000 -0.01404 -0.01534 2.00868 A55 0.93499 -0.00039 0.00000 -0.00324 -0.00356 0.93143 A56 1.04245 -0.00045 0.00000 -0.00762 -0.00789 1.03456 A57 1.71696 -0.00068 0.00000 -0.01997 -0.02011 1.69685 A58 1.88710 0.00026 0.00000 0.01080 0.01070 1.89780 A59 0.79681 -0.00052 0.00000 -0.01526 -0.01532 0.78149 A60 0.79056 -0.00047 0.00000 -0.01162 -0.01187 0.77869 A61 2.13521 0.00000 0.00000 0.00264 0.00249 2.13770 A62 1.04189 -0.00043 0.00000 -0.00706 -0.00734 1.03455 A63 0.96112 -0.00046 0.00000 -0.00967 -0.00990 0.95122 A64 1.91673 -0.00088 0.00000 -0.02814 -0.02831 1.88842 A65 1.48317 0.00042 0.00000 0.01597 0.01592 1.49909 A66 1.74410 -0.00132 0.00000 -0.03713 -0.03738 1.70671 A67 1.88735 0.00038 0.00000 0.01280 0.01277 1.90012 A68 1.94669 -0.00150 0.00000 -0.04582 -0.04604 1.90065 A69 1.49126 0.00043 0.00000 0.01381 0.01388 1.50514 A70 2.12034 -0.00044 0.00000 -0.01042 -0.01195 2.10839 A71 2.06880 0.00004 0.00000 -0.00087 -0.00084 2.06796 A72 2.06945 0.00004 0.00000 -0.00075 -0.00074 2.06872 A73 0.85765 -0.00036 0.00000 -0.00459 -0.00491 0.85275 A74 0.86586 -0.00033 0.00000 -0.00561 -0.00596 0.85990 A75 2.22280 0.00085 0.00000 0.03765 0.03760 2.26040 A76 0.75960 -0.00008 0.00000 0.00030 0.00005 0.75965 A77 2.17769 0.00047 0.00000 0.02078 0.02071 2.19840 A78 1.45086 0.00105 0.00000 0.03820 0.03857 1.48943 A79 1.37076 0.00058 0.00000 0.03056 0.03086 1.40162 A80 1.42756 0.00122 0.00000 0.04250 0.04270 1.47025 A81 2.06296 0.00056 0.00000 0.03355 0.03358 2.09655 A82 2.10257 -0.00016 0.00000 -0.00837 -0.01003 2.09254 A83 2.09519 -0.00021 0.00000 -0.01029 -0.01198 2.08321 A84 2.03002 -0.00045 0.00000 -0.01584 -0.01787 2.01216 D1 -3.12366 0.00021 0.00000 0.00326 0.00308 -3.12058 D2 -0.22923 -0.00156 0.00000 -0.05452 -0.05434 -0.28357 D3 -2.23441 -0.00148 0.00000 -0.05922 -0.05887 -2.29328 D4 -1.87302 -0.00163 0.00000 -0.06243 -0.06208 -1.93510 D5 0.38983 0.00281 0.00000 0.11028 0.10962 0.49945 D6 -2.99892 0.00104 0.00000 0.05250 0.05220 -2.94672 D7 1.27908 0.00112 0.00000 0.04780 0.04767 1.32675 D8 1.64047 0.00097 0.00000 0.04459 0.04446 1.68494 D9 -1.34181 0.00211 0.00000 0.07382 0.07380 -1.26802 D10 1.55262 0.00033 0.00000 0.01604 0.01638 1.56900 D11 -0.45256 0.00041 0.00000 0.01134 0.01185 -0.44071 D12 -0.09117 0.00027 0.00000 0.00814 0.00865 -0.08253 D13 2.55938 0.00017 0.00000 0.00162 0.00168 2.56106 D14 3.01764 0.00027 0.00000 0.00366 0.00371 3.02135 D15 2.13513 0.00058 0.00000 0.01599 0.01620 2.15132 D16 -1.98671 0.00039 0.00000 0.00959 0.00962 -1.97709 D17 3.08225 0.00002 0.00000 0.00218 0.00233 3.08458 D18 -2.74267 0.00011 0.00000 0.00422 0.00435 -2.73832 D19 2.65799 0.00043 0.00000 0.01655 0.01685 2.67484 D20 -1.46384 0.00024 0.00000 0.01015 0.01027 -1.45358 D21 2.06112 -0.00019 0.00000 -0.00272 -0.00255 2.05857 D22 2.51939 -0.00009 0.00000 -0.00069 -0.00052 2.51886 D23 1.63687 0.00022 0.00000 0.01164 0.01197 1.64883 D24 -2.48497 0.00003 0.00000 0.00524 0.00539 -2.47958 D25 3.11238 -0.00011 0.00000 -0.00169 -0.00156 3.11082 D26 -0.40153 -0.00295 0.00000 -0.11021 -0.10944 -0.51097 D27 1.30956 -0.00155 0.00000 -0.05934 -0.05915 1.25041 D28 0.21798 0.00167 0.00000 0.05607 0.05586 0.27384 D29 2.98726 -0.00117 0.00000 -0.05245 -0.05203 2.93523 D30 -1.58483 0.00023 0.00000 -0.00158 -0.00173 -1.58657 D31 2.23173 0.00135 0.00000 0.05312 0.05305 2.28478 D32 -1.28217 -0.00149 0.00000 -0.05540 -0.05484 -1.33701 D33 0.42892 -0.00009 0.00000 -0.00453 -0.00454 0.42438 D34 1.87237 0.00145 0.00000 0.05437 0.05416 1.92652 D35 -1.64154 -0.00139 0.00000 -0.05415 -0.05373 -1.69526 D36 0.06955 0.00001 0.00000 -0.00329 -0.00344 0.06612 D37 2.64508 0.00054 0.00000 0.02158 0.02168 2.66676 D38 1.60907 0.00067 0.00000 0.02549 0.02583 1.63490 D39 2.10970 0.00095 0.00000 0.02911 0.02939 2.13909 D40 -1.47138 0.00009 0.00000 0.00954 0.00945 -1.46192 D41 -2.50738 0.00022 0.00000 0.01346 0.01360 -2.49378 D42 -2.00676 0.00050 0.00000 0.01708 0.01716 -1.98959 D43 3.07796 0.00009 0.00000 0.00354 0.00365 3.08161 D44 2.04195 0.00022 0.00000 0.00745 0.00780 2.04975 D45 2.54258 0.00050 0.00000 0.01107 0.01136 2.55394 D46 -2.73666 0.00002 0.00000 0.00013 0.00022 -2.73643 D47 2.51052 0.00015 0.00000 0.00404 0.00437 2.51489 D48 3.01115 0.00043 0.00000 0.00766 0.00793 3.01908 D49 -2.43310 -0.00003 0.00000 0.00147 0.00153 -2.43157 D50 2.43913 -0.00011 0.00000 -0.00527 -0.00533 2.43380 D51 -3.13490 -0.00001 0.00000 -0.00073 -0.00078 -3.13568 D52 -1.72991 0.00004 0.00000 0.00533 0.00546 -1.72445 D53 -3.14087 -0.00004 0.00000 -0.00141 -0.00140 3.14092 D54 -2.43172 0.00006 0.00000 0.00312 0.00316 -2.42856 D55 3.12748 0.00007 0.00000 0.00409 0.00409 3.13158 D56 1.71653 -0.00001 0.00000 -0.00265 -0.00277 1.71376 D57 2.42568 0.00009 0.00000 0.00189 0.00179 2.42746 D58 0.92032 -0.00024 0.00000 -0.01612 -0.01548 0.90484 D59 -2.65523 -0.00049 0.00000 -0.01827 -0.01864 -2.67386 D60 -1.63463 -0.00027 0.00000 -0.01293 -0.01329 -1.64792 D61 -2.11844 -0.00067 0.00000 -0.02044 -0.02059 -2.13903 D62 1.47218 -0.00029 0.00000 -0.01301 -0.01315 1.45903 D63 2.49278 -0.00007 0.00000 -0.00767 -0.00780 2.48497 D64 2.00898 -0.00047 0.00000 -0.01518 -0.01511 1.99386 D65 -3.09778 0.00004 0.00000 0.00080 0.00057 -3.09721 D66 -2.07719 0.00025 0.00000 0.00613 0.00592 -2.07126 D67 -2.56099 -0.00015 0.00000 -0.00137 -0.00138 -2.56237 D68 2.72580 -0.00006 0.00000 -0.00137 -0.00150 2.72430 D69 -2.53679 0.00015 0.00000 0.00397 0.00385 -2.53294 D70 -3.02059 -0.00024 0.00000 -0.00353 -0.00346 -3.02405 D71 2.02858 0.00052 0.00000 0.01185 0.01200 2.04058 D72 -2.53769 -0.00045 0.00000 -0.00922 -0.00960 -2.54728 D73 -3.00622 -0.00040 0.00000 -0.00581 -0.00624 -3.01245 D74 -2.09987 -0.00090 0.00000 -0.02791 -0.02820 -2.12807 D75 2.00889 -0.00043 0.00000 -0.01328 -0.01347 1.99541 D76 -3.09433 0.00002 0.00000 0.00023 0.00016 -3.09417 D77 2.72033 0.00007 0.00000 0.00364 0.00352 2.72384 D78 -2.65651 -0.00044 0.00000 -0.01846 -0.01845 -2.67496 D79 1.45224 0.00003 0.00000 -0.00382 -0.00372 1.44853 D80 -2.05092 -0.00023 0.00000 -0.00703 -0.00732 -2.05823 D81 -2.51945 -0.00018 0.00000 -0.00362 -0.00396 -2.52340 D82 -1.61310 -0.00068 0.00000 -0.02572 -0.02592 -1.63902 D83 2.49566 -0.00021 0.00000 -0.01109 -0.01119 2.48446 D84 2.01584 0.00058 0.00000 0.01520 0.01533 2.03117 D85 0.92167 -0.00018 0.00000 -0.01360 -0.01313 0.90854 D86 -0.43764 0.00012 0.00000 0.00590 0.00585 -0.43179 D87 -0.08301 0.00003 0.00000 0.00594 0.00596 -0.07705 D88 -1.29629 0.00141 0.00000 0.05311 0.05293 -1.24336 D89 1.60542 -0.00031 0.00000 -0.00472 -0.00460 1.60083 D90 -2.26304 -0.00116 0.00000 -0.04298 -0.04299 -2.30604 D91 -1.90841 -0.00124 0.00000 -0.04294 -0.04289 -1.95130 D92 -3.12170 0.00014 0.00000 0.00423 0.00409 -3.11761 D93 -0.21998 -0.00159 0.00000 -0.05360 -0.05344 -0.27342 D94 1.26033 0.00158 0.00000 0.06070 0.06011 1.32044 D95 1.61496 0.00150 0.00000 0.06073 0.06022 1.67518 D96 0.40167 0.00288 0.00000 0.10791 0.10720 0.50886 D97 -2.97980 0.00115 0.00000 0.05008 0.04967 -2.93013 D98 0.42597 -0.00031 0.00000 -0.00684 -0.00723 0.41874 D99 2.23858 0.00144 0.00000 0.05728 0.05693 2.29551 D100 -1.26728 -0.00126 0.00000 -0.05524 -0.05503 -1.32231 D101 0.06287 -0.00016 0.00000 -0.00341 -0.00384 0.05903 D102 1.87548 0.00158 0.00000 0.06072 0.06032 1.93580 D103 -1.63037 -0.00112 0.00000 -0.05180 -0.05165 -1.68202 D104 1.30323 -0.00191 0.00000 -0.06400 -0.06394 1.23929 D105 3.11584 -0.00016 0.00000 0.00013 0.00022 3.11606 D106 -0.39001 -0.00286 0.00000 -0.11239 -0.11175 -0.50176 D107 -1.59840 -0.00018 0.00000 -0.00613 -0.00638 -1.60478 D108 0.21421 0.00157 0.00000 0.05799 0.05778 0.27199 D109 2.99154 -0.00114 0.00000 -0.05452 -0.05418 2.93736 Item Value Threshold Converged? Maximum Force 0.003382 0.000450 NO RMS Force 0.000879 0.000300 NO Maximum Displacement 0.063379 0.001800 NO RMS Displacement 0.013390 0.001200 NO Predicted change in Energy=-4.761384D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.159261 0.358797 1.196209 2 6 0 -1.416956 0.344214 0.028904 3 1 0 -2.383410 -0.563795 1.699157 4 1 0 -2.859680 1.154072 1.364203 5 6 0 -1.095795 1.522578 -0.621652 6 1 0 -0.858240 -0.542768 -0.211828 7 1 0 -0.494016 1.491840 -1.511911 8 1 0 -1.752913 2.367559 -0.543621 9 6 0 -0.738385 1.078901 2.513537 10 6 0 -0.412742 2.261383 1.871674 11 1 0 -1.325699 1.104974 3.413616 12 1 0 -0.089869 0.229128 2.417763 13 6 0 0.317844 2.251840 0.696917 14 1 0 -0.955925 3.152452 2.131493 15 1 0 0.542313 3.176715 0.198419 16 1 0 1.010526 1.453339 0.514868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383412 0.000000 3 H 1.074419 2.132665 0.000000 4 H 1.072974 2.126111 1.813862 0.000000 5 C 2.406235 1.383803 3.375954 2.681550 0.000000 6 H 2.118500 1.075571 2.445087 3.060866 2.118973 7 H 3.375017 2.131425 4.255162 3.739316 1.075008 8 H 2.688355 2.129454 3.744385 2.517395 1.073259 9 C 2.067074 2.678362 2.463285 2.413817 3.186535 10 C 2.669535 2.842496 3.448902 2.733344 2.688693 11 H 2.483647 3.470355 2.615896 2.560391 4.063329 12 H 2.406531 2.735151 2.530899 3.104410 3.452962 13 C 3.157365 2.663608 4.028530 3.427393 2.066113 14 H 3.182339 3.538308 4.004387 2.864706 3.202477 15 H 4.029237 3.448265 4.980310 4.125978 2.468215 16 H 3.421958 2.712745 4.121914 3.973591 2.394381 6 7 8 9 10 6 H 0.000000 7 H 2.441825 0.000000 8 H 3.062765 1.813640 0.000000 9 C 3.173609 4.053945 3.469312 0.000000 10 C 3.521749 3.470944 2.764233 1.384303 0.000000 11 H 4.009666 5.010208 4.175687 1.075063 2.132688 12 H 2.846220 4.147302 4.013527 1.073247 2.128971 13 C 3.165253 2.472982 2.416684 2.406556 1.383438 14 H 4.376682 4.030556 2.899566 2.119645 1.075434 15 H 3.995549 2.614959 2.544292 3.376504 2.133013 16 H 2.829279 2.524473 3.097224 2.682083 2.125923 11 12 13 14 15 11 H 0.000000 12 H 1.812762 0.000000 13 C 3.375942 2.686801 0.000000 14 H 2.443919 3.062323 2.119338 0.000000 15 H 4.256651 3.743449 1.074375 2.445829 0.000000 16 H 3.739258 2.516062 1.072639 3.060619 1.813668 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 0.814982 1.326395 0.268000 2 6 0 1.372676 0.195022 -0.300155 3 1 0 0.967685 2.286006 -0.190481 4 1 0 0.630132 1.347745 1.324715 5 6 0 1.168107 -1.053773 0.259819 6 1 0 1.719732 0.250199 -1.316699 7 1 0 1.586563 -1.923851 -0.212942 8 1 0 1.008646 -1.141020 1.317574 9 6 0 -1.164011 1.053782 -0.263098 10 6 0 -1.379134 -0.193954 0.296519 11 1 0 -1.594256 1.925476 0.196031 12 1 0 -0.984954 1.136562 -1.318061 13 6 0 -0.812862 -1.327015 -0.259725 14 1 0 -1.749601 -0.246936 1.304737 15 1 0 -0.970159 -2.285172 0.200137 16 1 0 -0.612341 -1.351751 -1.313165 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5883800 4.0105958 2.4769602 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7694088607 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.617734530 A.U. after 12 cycles Convg = 0.8877D-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 0.006685185 0.000223033 0.004787250 2 6 -0.008444754 -0.002699417 -0.006369771 3 1 -0.001987241 -0.000363951 -0.000974988 4 1 -0.002334138 -0.001768490 -0.001073724 5 6 0.006528077 -0.000074385 0.005272460 6 1 -0.000516178 -0.000188777 -0.000502259 7 1 -0.001442142 0.000273945 -0.000851182 8 1 -0.001238762 -0.000985543 -0.002089875 9 6 -0.006440903 0.000068443 -0.005285206 10 6 0.007760444 0.002653441 0.005962179 11 1 0.001060944 -0.000231534 0.000538865 12 1 0.001503222 0.001105620 0.002501715 13 6 -0.006445036 -0.000575214 -0.004664720 14 1 0.000235047 0.000123076 0.000250405 15 1 0.001963453 0.000364883 0.000931088 16 1 0.003112781 0.002074870 0.001567763 ------------------------------------------------------------------- Cartesian Forces: Max 0.008444754 RMS 0.003387594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001639334 RMS 0.000432399 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 --- -0.02675 0.00297 0.00563 0.00683 0.00789 Eigenvalues --- 0.00798 0.00972 0.01009 0.01111 0.01188 Eigenvalues --- 0.01213 0.01239 0.01259 0.01301 0.01430 Eigenvalues --- 0.01553 0.01609 0.01948 0.02182 0.02567 Eigenvalues --- 0.03139 0.03442 0.03554 0.04629 0.05704 Eigenvalues --- 0.05965 0.06132 0.07091 0.18071 0.23026 Eigenvalues --- 0.23167 0.26337 0.26415 0.27739 0.28420 Eigenvalues --- 0.29106 0.31477 0.31685 0.31930 0.33484 Eigenvalues --- 0.39050 0.39104 Eigenvectors required to have negative eigenvalues: R21 R4 R6 R24 R22 1 -0.30444 0.30009 0.20359 -0.19902 -0.15172 D105 D1 R16 R15 R26 1 0.14841 0.14699 0.14682 0.14663 -0.14441 RFO step: Lambda0=1.680172155D-08 Lambda=-2.67497884D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01145654 RMS(Int)= 0.00045261 Iteration 2 RMS(Cart)= 0.00022874 RMS(Int)= 0.00036671 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00036671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61427 0.00033 0.00000 0.00894 0.00913 2.62340 R2 2.03036 -0.00002 0.00000 0.00233 0.00258 2.03294 R3 2.02763 0.00008 0.00000 0.00204 0.00216 2.02979 R4 3.90620 -0.00077 0.00000 -0.06874 -0.06882 3.83739 R5 5.04469 0.00070 0.00000 0.01846 0.01814 5.06283 R6 4.69341 -0.00034 0.00000 -0.03450 -0.03460 4.65881 R7 4.54768 -0.00020 0.00000 -0.01841 -0.01848 4.52920 R8 2.61501 0.00003 0.00000 0.00820 0.00879 2.62379 R9 2.03254 0.00000 0.00000 0.00039 0.00039 2.03292 R10 5.06137 0.00020 0.00000 -0.00187 -0.00228 5.05909 R11 5.37154 0.00142 0.00000 0.06751 0.06749 5.43903 R12 5.16869 0.00087 0.00000 0.05593 0.05629 5.22498 R13 5.03349 0.00081 0.00000 0.02930 0.02893 5.06242 R14 5.12635 0.00164 0.00000 0.10163 0.10173 5.22807 R15 4.65493 0.00033 0.00000 0.00217 0.00197 4.65690 R16 4.56145 -0.00030 0.00000 -0.02858 -0.02860 4.53285 R17 5.16527 0.00124 0.00000 0.06727 0.06737 5.23264 R18 2.03147 -0.00002 0.00000 0.00138 0.00158 2.03305 R19 2.02817 0.00001 0.00000 0.00169 0.00183 2.02999 R20 5.08089 0.00012 0.00000 -0.01437 -0.01464 5.06626 R21 3.90439 -0.00072 0.00000 -0.06652 -0.06659 3.83780 R22 4.66425 0.00034 0.00000 -0.00301 -0.00310 4.66115 R23 4.52473 0.00000 0.00000 -0.00034 -0.00055 4.52417 R24 4.67326 -0.00018 0.00000 -0.01858 -0.01880 4.65446 R25 5.22364 0.00059 0.00000 0.02272 0.02308 5.24672 R26 4.56687 -0.00028 0.00000 -0.03194 -0.03188 4.53500 R27 2.61595 0.00008 0.00000 0.00718 0.00767 2.62362 R28 2.03157 0.00001 0.00000 0.00108 0.00119 2.03276 R29 2.02814 -0.00001 0.00000 0.00175 0.00199 2.03013 R30 2.61432 0.00042 0.00000 0.00898 0.00909 2.62341 R31 2.03228 0.00004 0.00000 0.00049 0.00049 2.03276 R32 2.03027 0.00001 0.00000 0.00229 0.00248 2.03275 R33 2.02699 0.00004 0.00000 0.00270 0.00302 2.03001 A1 2.09195 -0.00002 0.00000 -0.00979 -0.01109 2.08086 A2 2.08311 -0.00019 0.00000 -0.00843 -0.00953 2.07357 A3 2.18513 0.00035 0.00000 0.02828 0.02822 2.21335 A4 2.01194 -0.00032 0.00000 -0.01965 -0.02094 1.99100 A5 2.25240 0.00049 0.00000 0.03307 0.03307 2.28546 A6 1.48074 0.00047 0.00000 0.03279 0.03288 1.51362 A7 1.46612 0.00058 0.00000 0.03085 0.03111 1.49723 A8 1.42692 0.00020 0.00000 0.01303 0.01315 1.44007 A9 2.11975 0.00020 0.00000 0.01902 0.01890 2.13865 A10 0.85051 -0.00005 0.00000 0.00021 0.00006 0.85057 A11 0.85976 -0.00010 0.00000 -0.00194 -0.00217 0.85758 A12 0.75889 -0.00003 0.00000 0.00084 0.00061 0.75950 A13 2.10859 -0.00009 0.00000 -0.00732 -0.00882 2.09976 A14 2.06721 -0.00005 0.00000 -0.00237 -0.00212 2.06510 A15 1.70147 -0.00027 0.00000 -0.02003 -0.02009 1.68138 A16 1.90147 -0.00044 0.00000 -0.03090 -0.03098 1.87049 A17 2.06741 -0.00007 0.00000 -0.00220 -0.00186 2.06555 A18 1.71503 -0.00053 0.00000 -0.03221 -0.03224 1.68280 A19 1.91115 -0.00067 0.00000 -0.04071 -0.04076 1.87040 A20 1.87783 0.00026 0.00000 0.02325 0.02306 1.90089 A21 2.11506 0.00011 0.00000 0.01601 0.01583 2.13090 A22 1.47941 0.00031 0.00000 0.02584 0.02581 1.50522 A23 1.88432 0.00017 0.00000 0.01958 0.01936 1.90368 A24 1.48311 0.00027 0.00000 0.02511 0.02509 1.50821 A25 0.93463 -0.00004 0.00000 -0.00154 -0.00172 0.93292 A26 1.04136 -0.00011 0.00000 -0.00618 -0.00639 1.03497 A27 0.78237 -0.00021 0.00000 -0.01071 -0.01082 0.77155 A28 0.78409 -0.00019 0.00000 -0.01296 -0.01303 0.77106 A29 1.04152 -0.00013 0.00000 -0.00597 -0.00614 1.03538 A30 0.96011 -0.00014 0.00000 -0.00779 -0.00789 0.95221 A31 2.08851 -0.00004 0.00000 -0.00869 -0.01019 2.07832 A32 2.08764 -0.00021 0.00000 -0.01116 -0.01233 2.07532 A33 2.17549 0.00063 0.00000 0.03889 0.03884 2.21433 A34 2.01027 -0.00032 0.00000 -0.01776 -0.01877 1.99150 A35 2.25701 0.00035 0.00000 0.02589 0.02587 2.28287 A36 1.49351 0.00021 0.00000 0.02147 0.02156 1.51507 A37 1.47044 0.00031 0.00000 0.02140 0.02165 1.49210 A38 1.42484 0.00026 0.00000 0.01344 0.01358 1.43842 A39 2.12570 0.00020 0.00000 0.01426 0.01410 2.13980 A40 0.84882 0.00004 0.00000 0.00156 0.00138 0.85020 A41 0.85568 0.00003 0.00000 0.00178 0.00152 0.85720 A42 0.76387 -0.00011 0.00000 -0.00387 -0.00420 0.75967 A43 0.85156 0.00001 0.00000 -0.00023 -0.00044 0.85112 A44 0.85553 0.00003 0.00000 0.00226 0.00206 0.85759 A45 2.27172 0.00023 0.00000 0.01570 0.01559 2.28731 A46 0.76188 -0.00008 0.00000 -0.00200 -0.00232 0.75956 A47 2.18151 0.00058 0.00000 0.03414 0.03402 2.21553 A48 1.49887 0.00015 0.00000 0.01566 0.01570 1.51457 A49 1.41620 0.00032 0.00000 0.02095 0.02119 1.43738 A50 1.48849 0.00020 0.00000 0.01055 0.01063 1.49913 A51 2.10970 0.00032 0.00000 0.02618 0.02610 2.13580 A52 2.08978 -0.00006 0.00000 -0.00802 -0.00893 2.08085 A53 2.08612 -0.00017 0.00000 -0.01089 -0.01227 2.07385 A54 2.00868 -0.00031 0.00000 -0.01742 -0.01848 1.99020 A55 0.93143 -0.00004 0.00000 0.00084 0.00058 0.93201 A56 1.03456 -0.00009 0.00000 -0.00094 -0.00117 1.03339 A57 1.69685 -0.00025 0.00000 -0.01552 -0.01564 1.68121 A58 1.89780 0.00011 0.00000 0.00936 0.00924 1.90704 A59 0.78149 -0.00018 0.00000 -0.01054 -0.01062 0.77087 A60 0.77869 -0.00020 0.00000 -0.00810 -0.00825 0.77044 A61 2.13770 -0.00001 0.00000 0.00126 0.00111 2.13881 A62 1.03455 -0.00007 0.00000 -0.00095 -0.00119 1.03336 A63 0.95122 -0.00008 0.00000 -0.00095 -0.00114 0.95008 A64 1.88842 -0.00035 0.00000 -0.02113 -0.02127 1.86716 A65 1.49909 0.00018 0.00000 0.01303 0.01297 1.51207 A66 1.70671 -0.00050 0.00000 -0.02659 -0.02678 1.67993 A67 1.90012 0.00017 0.00000 0.00978 0.00973 1.90984 A68 1.90065 -0.00061 0.00000 -0.03277 -0.03292 1.86773 A69 1.50514 0.00021 0.00000 0.01041 0.01042 1.51556 A70 2.10839 -0.00014 0.00000 -0.00680 -0.00800 2.10039 A71 2.06796 -0.00004 0.00000 -0.00278 -0.00271 2.06525 A72 2.06872 -0.00003 0.00000 -0.00294 -0.00286 2.06585 A73 0.85275 -0.00008 0.00000 -0.00214 -0.00239 0.85036 A74 0.85990 -0.00012 0.00000 -0.00203 -0.00227 0.85763 A75 2.26040 0.00043 0.00000 0.02760 0.02755 2.28795 A76 0.75965 -0.00005 0.00000 0.00038 0.00016 0.75981 A77 2.19840 0.00023 0.00000 0.01918 0.01905 2.21745 A78 1.48943 0.00045 0.00000 0.02872 0.02892 1.51835 A79 1.40162 0.00038 0.00000 0.02930 0.02956 1.43118 A80 1.47025 0.00055 0.00000 0.02717 0.02732 1.49757 A81 2.09655 0.00038 0.00000 0.03541 0.03541 2.13196 A82 2.09254 -0.00004 0.00000 -0.00982 -0.01078 2.08177 A83 2.08321 -0.00017 0.00000 -0.00894 -0.01032 2.07289 A84 2.01216 -0.00033 0.00000 -0.02029 -0.02188 1.99027 D1 -3.12058 0.00010 0.00000 0.00738 0.00738 -3.11321 D2 -0.28357 -0.00072 0.00000 -0.03706 -0.03687 -0.32043 D3 -2.29328 -0.00073 0.00000 -0.04649 -0.04613 -2.33941 D4 -1.93510 -0.00077 0.00000 -0.04867 -0.04843 -1.98352 D5 0.49945 0.00143 0.00000 0.10086 0.10040 0.59986 D6 -2.94672 0.00061 0.00000 0.05643 0.05616 -2.89056 D7 1.32675 0.00060 0.00000 0.04699 0.04689 1.37365 D8 1.68494 0.00056 0.00000 0.04482 0.04460 1.72954 D9 -1.26802 0.00105 0.00000 0.06921 0.06930 -1.19871 D10 1.56900 0.00023 0.00000 0.02478 0.02506 1.59406 D11 -0.44071 0.00023 0.00000 0.01534 0.01579 -0.42492 D12 -0.08253 0.00018 0.00000 0.01317 0.01350 -0.06903 D13 2.56106 0.00009 0.00000 -0.00230 -0.00228 2.55879 D14 3.02135 0.00008 0.00000 -0.00233 -0.00231 3.01904 D15 2.15132 0.00033 0.00000 0.01113 0.01121 2.16253 D16 -1.97709 0.00022 0.00000 0.00374 0.00374 -1.97335 D17 3.08458 0.00000 0.00000 0.00574 0.00578 3.09036 D18 -2.73832 -0.00001 0.00000 0.00571 0.00575 -2.73257 D19 2.67484 0.00024 0.00000 0.01917 0.01927 2.69411 D20 -1.45358 0.00013 0.00000 0.01179 0.01180 -1.44178 D21 2.05857 -0.00003 0.00000 0.00368 0.00385 2.06243 D22 2.51886 -0.00003 0.00000 0.00365 0.00382 2.52268 D23 1.64883 0.00022 0.00000 0.01711 0.01734 1.66617 D24 -2.47958 0.00010 0.00000 0.00973 0.00987 -2.46971 D25 3.11082 -0.00003 0.00000 -0.00304 -0.00308 3.10774 D26 -0.51097 -0.00144 0.00000 -0.09522 -0.09475 -0.60572 D27 1.25041 -0.00080 0.00000 -0.05767 -0.05768 1.19274 D28 0.27384 0.00078 0.00000 0.04143 0.04122 0.31505 D29 2.93523 -0.00063 0.00000 -0.05076 -0.05045 2.88478 D30 -1.58657 0.00001 0.00000 -0.01321 -0.01338 -1.59995 D31 2.28478 0.00071 0.00000 0.04718 0.04699 2.33178 D32 -1.33701 -0.00070 0.00000 -0.04501 -0.04467 -1.38168 D33 0.42438 -0.00006 0.00000 -0.00745 -0.00760 0.41677 D34 1.92652 0.00075 0.00000 0.04839 0.04817 1.97469 D35 -1.69526 -0.00066 0.00000 -0.04380 -0.04350 -1.73876 D36 0.06612 -0.00002 0.00000 -0.00625 -0.00643 0.05969 D37 2.66676 0.00031 0.00000 0.02466 0.02470 2.69146 D38 1.63490 0.00044 0.00000 0.02851 0.02880 1.66370 D39 2.13909 0.00050 0.00000 0.02148 0.02165 2.16074 D40 -1.46192 0.00008 0.00000 0.01579 0.01572 -1.44620 D41 -2.49378 0.00021 0.00000 0.01965 0.01982 -2.47396 D42 -1.98959 0.00027 0.00000 0.01261 0.01267 -1.97692 D43 3.08161 0.00006 0.00000 0.00762 0.00766 3.08927 D44 2.04975 0.00019 0.00000 0.01147 0.01176 2.06151 D45 2.55394 0.00024 0.00000 0.00444 0.00461 2.55855 D46 -2.73643 -0.00002 0.00000 0.00363 0.00358 -2.73286 D47 2.51489 0.00011 0.00000 0.00749 0.00768 2.52258 D48 3.01908 0.00017 0.00000 0.00045 0.00053 3.01961 D49 -2.43157 0.00008 0.00000 0.00623 0.00629 -2.42528 D50 2.43380 -0.00012 0.00000 -0.00834 -0.00843 2.42537 D51 -3.13568 -0.00001 0.00000 -0.00178 -0.00182 -3.13750 D52 -1.72445 0.00018 0.00000 0.01318 0.01335 -1.71110 D53 3.14092 -0.00002 0.00000 -0.00139 -0.00137 3.13955 D54 -2.42856 0.00009 0.00000 0.00517 0.00525 -2.42332 D55 3.13158 0.00005 0.00000 0.00555 0.00553 3.13710 D56 1.71376 -0.00015 0.00000 -0.00902 -0.00920 1.70456 D57 2.42746 -0.00004 0.00000 -0.00246 -0.00258 2.42488 D58 0.90484 -0.00008 0.00000 -0.00844 -0.00805 0.89679 D59 -2.67386 -0.00030 0.00000 -0.02124 -0.02139 -2.69526 D60 -1.64792 -0.00026 0.00000 -0.01867 -0.01888 -1.66680 D61 -2.13903 -0.00039 0.00000 -0.01694 -0.01695 -2.15598 D62 1.45903 -0.00017 0.00000 -0.01635 -0.01644 1.44259 D63 2.48497 -0.00013 0.00000 -0.01378 -0.01393 2.47105 D64 1.99386 -0.00026 0.00000 -0.01205 -0.01200 1.98187 D65 -3.09721 0.00003 0.00000 -0.00099 -0.00114 -3.09835 D66 -2.07126 0.00007 0.00000 0.00158 0.00137 -2.06989 D67 -2.56237 -0.00006 0.00000 0.00331 0.00330 -2.55907 D68 2.72430 0.00004 0.00000 -0.00064 -0.00067 2.72363 D69 -2.53294 0.00008 0.00000 0.00194 0.00184 -2.53110 D70 -3.02405 -0.00005 0.00000 0.00367 0.00377 -3.02028 D71 2.04058 0.00015 0.00000 0.00035 0.00045 2.04103 D72 -2.54728 -0.00025 0.00000 -0.00531 -0.00558 -2.55286 D73 -3.01245 -0.00019 0.00000 -0.00144 -0.00171 -3.01416 D74 -2.12807 -0.00049 0.00000 -0.02318 -0.02335 -2.15142 D75 1.99541 -0.00026 0.00000 -0.01053 -0.01066 1.98475 D76 -3.09417 0.00001 0.00000 -0.00227 -0.00227 -3.09644 D77 2.72384 0.00006 0.00000 0.00160 0.00160 2.72544 D78 -2.67496 -0.00024 0.00000 -0.02014 -0.02004 -2.69501 D79 1.44853 -0.00001 0.00000 -0.00749 -0.00735 1.44117 D80 -2.05823 -0.00018 0.00000 -0.00942 -0.00967 -2.06790 D81 -2.52340 -0.00012 0.00000 -0.00555 -0.00580 -2.52920 D82 -1.63902 -0.00043 0.00000 -0.02729 -0.02744 -1.66646 D83 2.48446 -0.00019 0.00000 -0.01464 -0.01475 2.46972 D84 2.03117 0.00015 0.00000 0.00456 0.00461 2.03578 D85 0.90854 -0.00008 0.00000 -0.00707 -0.00684 0.90170 D86 -0.43179 0.00004 0.00000 0.00903 0.00908 -0.42270 D87 -0.07705 0.00001 0.00000 0.00945 0.00950 -0.06755 D88 -1.24336 0.00069 0.00000 0.04986 0.04982 -1.19354 D89 1.60083 -0.00011 0.00000 0.00180 0.00195 1.60278 D90 -2.30604 -0.00060 0.00000 -0.03458 -0.03448 -2.34051 D91 -1.95130 -0.00062 0.00000 -0.03416 -0.03406 -1.98536 D92 -3.11761 0.00006 0.00000 0.00625 0.00626 -3.11135 D93 -0.27342 -0.00075 0.00000 -0.04180 -0.04161 -0.31503 D94 1.32044 0.00076 0.00000 0.05372 0.05337 1.37381 D95 1.67518 0.00073 0.00000 0.05413 0.05378 1.72896 D96 0.50886 0.00141 0.00000 0.09455 0.09411 0.60297 D97 -2.93013 0.00061 0.00000 0.04649 0.04624 -2.88390 D98 0.41874 -0.00013 0.00000 -0.00649 -0.00673 0.41201 D99 2.29551 0.00069 0.00000 0.04299 0.04266 2.33817 D100 -1.32231 -0.00068 0.00000 -0.05392 -0.05375 -1.37606 D101 0.05903 -0.00008 0.00000 -0.00393 -0.00415 0.05488 D102 1.93580 0.00074 0.00000 0.04555 0.04524 1.98104 D103 -1.68202 -0.00064 0.00000 -0.05136 -0.05117 -1.73319 D104 1.23929 -0.00089 0.00000 -0.05432 -0.05427 1.18502 D105 3.11606 -0.00007 0.00000 -0.00484 -0.00488 3.11118 D106 -0.50176 -0.00145 0.00000 -0.10175 -0.10129 -0.60305 D107 -1.60478 -0.00008 0.00000 -0.00626 -0.00640 -1.61118 D108 0.27199 0.00073 0.00000 0.04322 0.04299 0.31499 D109 2.93736 -0.00064 0.00000 -0.05370 -0.05342 2.88394 Item Value Threshold Converged? Maximum Force 0.001639 0.000450 NO RMS Force 0.000432 0.000300 NO Maximum Displacement 0.064501 0.001800 NO RMS Displacement 0.011484 0.001200 NO Predicted change in Energy=-1.580306D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.146706 0.353496 1.209710 2 6 0 -1.434434 0.333920 0.018278 3 1 0 -2.390806 -0.577107 1.691067 4 1 0 -2.870398 1.131407 1.367359 5 6 0 -1.078147 1.522532 -0.604667 6 1 0 -0.892373 -0.559367 -0.237656 7 1 0 -0.499146 1.484950 -1.510640 8 1 0 -1.747944 2.360356 -0.546511 9 6 0 -0.755496 1.080475 2.497967 10 6 0 -0.398981 2.270754 1.878551 11 1 0 -1.328458 1.112978 3.407787 12 1 0 -0.087662 0.241623 2.431281 13 6 0 0.309302 2.255351 0.684680 14 1 0 -0.936322 3.164465 2.142479 15 1 0 0.552111 3.187058 0.205030 16 1 0 1.033252 1.478339 0.523033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388246 0.000000 3 H 1.075784 2.131394 0.000000 4 H 1.074117 2.125559 1.803833 0.000000 5 C 2.408408 1.388452 3.376678 2.693331 0.000000 6 H 2.121684 1.075776 2.442456 3.057348 2.122148 7 H 3.375640 2.130075 4.252221 3.745758 1.075844 8 H 2.696443 2.126903 3.748161 2.536359 1.074225 9 C 2.030658 2.677155 2.464326 2.398682 3.150533 10 C 2.679136 2.878212 3.480349 2.768994 2.680947 11 H 2.465337 3.479503 2.632888 2.557589 4.041062 12 H 2.396751 2.764941 2.553959 3.109222 3.440751 13 C 3.150347 2.678918 4.040571 3.440900 2.030875 14 H 3.199474 3.573840 4.039636 2.911148 3.203572 15 H 4.040058 3.481613 5.003799 4.158158 2.466576 16 H 3.442227 2.766576 4.160929 4.008956 2.394089 6 7 8 9 10 6 H 0.000000 7 H 2.440153 0.000000 8 H 3.058133 1.804266 0.000000 9 C 3.192405 4.037109 3.448463 0.000000 10 C 3.568102 3.480537 2.776447 1.388360 0.000000 11 H 4.034374 5.001705 4.167540 1.075693 2.131416 12 H 2.900409 4.153784 4.014076 1.074300 2.125982 13 C 3.196461 2.463034 2.399816 2.408763 1.388248 14 H 4.419718 4.044401 2.921642 2.121812 1.075692 15 H 4.039580 2.635496 2.557050 3.377142 2.131869 16 H 2.904982 2.546392 3.107560 2.694119 2.125239 11 12 13 14 15 11 H 0.000000 12 H 1.803441 0.000000 13 C 3.376772 2.695050 0.000000 14 H 2.442002 3.057226 2.122085 0.000000 15 H 4.253940 3.747144 1.075685 2.443288 0.000000 16 H 3.746061 2.535217 1.074235 3.056935 1.803425 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 0.980665 1.204904 0.260369 2 6 0 1.410216 0.002150 -0.283777 3 1 0 1.300535 2.128602 -0.188828 4 1 0 0.821098 1.265542 1.320835 5 6 0 0.984148 -1.203499 0.257218 6 1 0 1.791264 0.004307 -1.289805 7 1 0 1.304048 -2.123605 -0.199411 8 1 0 0.829493 -1.270801 1.318120 9 6 0 -0.982317 1.203131 -0.259505 10 6 0 -1.411743 -0.000776 0.282477 11 1 0 -1.305062 2.125928 0.189269 12 1 0 -0.820470 1.265387 -1.319717 13 6 0 -0.980829 -1.205629 -0.255921 14 1 0 -1.800716 0.000782 1.285379 15 1 0 -1.301767 -2.128007 0.194983 16 1 0 -0.819256 -1.269827 -1.315994 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5970252 4.0183670 2.4714946 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7064720039 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619266011 A.U. after 12 cycles Convg = 0.6958D-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 0.001010573 -0.000035396 0.000793599 2 6 -0.001170147 0.000475353 -0.000461910 3 1 0.000006147 0.000055456 0.000082749 4 1 -0.000378460 -0.000428265 -0.000025455 5 6 0.001268704 -0.000152476 0.000411803 6 1 -0.000259274 -0.000034350 -0.000230392 7 1 -0.000121388 0.000258095 -0.000064335 8 1 0.000020789 -0.000183645 -0.000396014 9 6 -0.000931201 -0.000317862 -0.000605808 10 6 0.000901032 -0.000013904 0.000515268 11 1 -0.000069042 -0.000017654 0.000037114 12 1 0.000005755 0.000213140 0.000547303 13 6 -0.000732367 -0.000484087 -0.000732462 14 1 0.000112619 0.000072421 0.000081384 15 1 -0.000084388 0.000045014 -0.000056873 16 1 0.000420650 0.000548160 0.000104029 ------------------------------------------------------------------- Cartesian Forces: Max 0.001268704 RMS 0.000469820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000239414 RMS 0.000078714 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02657 0.00296 0.00563 0.00687 0.00773 Eigenvalues --- 0.00794 0.00965 0.00986 0.01106 0.01184 Eigenvalues --- 0.01201 0.01230 0.01252 0.01296 0.01507 Eigenvalues --- 0.01556 0.01596 0.01934 0.02186 0.02556 Eigenvalues --- 0.03109 0.03420 0.03524 0.04608 0.05621 Eigenvalues --- 0.05849 0.06028 0.06922 0.17916 0.22924 Eigenvalues --- 0.23093 0.26264 0.26350 0.27454 0.28342 Eigenvalues --- 0.28921 0.31373 0.31523 0.31783 0.33398 Eigenvalues --- 0.39049 0.39099 Eigenvectors required to have negative eigenvalues: R21 R4 R6 R24 R22 1 -0.30650 0.30268 0.20431 -0.19973 -0.15250 R16 R15 D105 R26 D1 1 0.14786 0.14747 0.14589 -0.14455 0.14416 RFO step: Lambda0=2.361436622D-08 Lambda=-9.77510151D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00343485 RMS(Int)= 0.00002371 Iteration 2 RMS(Cart)= 0.00001177 RMS(Int)= 0.00001697 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62340 0.00017 0.00000 0.00207 0.00211 2.62551 R2 2.03294 0.00002 0.00000 0.00022 0.00023 2.03317 R3 2.02979 -0.00002 0.00000 0.00034 0.00035 2.03014 R4 3.83739 -0.00018 0.00000 -0.01647 -0.01647 3.82092 R5 5.06283 0.00003 0.00000 -0.00243 -0.00245 5.06038 R6 4.65881 -0.00010 0.00000 -0.01195 -0.01194 4.64687 R7 4.52920 -0.00009 0.00000 -0.00648 -0.00648 4.52273 R8 2.62379 0.00008 0.00000 0.00174 0.00177 2.62556 R9 2.03292 -0.00005 0.00000 0.00018 0.00018 2.03311 R10 5.05909 0.00005 0.00000 -0.00022 -0.00026 5.05884 R11 5.43903 0.00002 0.00000 0.00428 0.00427 5.44331 R12 5.22498 0.00023 0.00000 0.01855 0.01853 5.24351 R13 5.06242 0.00000 0.00000 -0.00087 -0.00088 5.06154 R14 5.22807 0.00024 0.00000 0.02017 0.02015 5.24822 R15 4.65690 -0.00013 0.00000 -0.00970 -0.00969 4.64721 R16 4.53285 -0.00007 0.00000 -0.00991 -0.00991 4.52295 R17 5.23264 0.00018 0.00000 0.01280 0.01279 5.24543 R18 2.03305 0.00001 0.00000 0.00012 0.00013 2.03318 R19 2.02999 -0.00008 0.00000 0.00025 0.00025 2.03024 R20 5.06626 0.00007 0.00000 -0.00554 -0.00555 5.06070 R21 3.83780 -0.00016 0.00000 -0.01640 -0.01639 3.82140 R22 4.66115 -0.00010 0.00000 -0.01306 -0.01304 4.64812 R23 4.52417 -0.00004 0.00000 -0.00157 -0.00158 4.52259 R24 4.65446 -0.00009 0.00000 -0.00822 -0.00822 4.64623 R25 5.24672 0.00013 0.00000 0.00206 0.00206 5.24879 R26 4.53500 -0.00010 0.00000 -0.01177 -0.01176 4.52324 R27 2.62362 0.00018 0.00000 0.00174 0.00178 2.62540 R28 2.03276 0.00009 0.00000 0.00013 0.00013 2.03289 R29 2.03013 -0.00011 0.00000 0.00022 0.00024 2.03037 R30 2.62341 0.00021 0.00000 0.00217 0.00220 2.62561 R31 2.03276 0.00002 0.00000 0.00028 0.00028 2.03304 R32 2.03275 0.00007 0.00000 0.00032 0.00032 2.03307 R33 2.03001 -0.00010 0.00000 0.00036 0.00039 2.03040 A1 2.08086 0.00007 0.00000 -0.00227 -0.00228 2.07858 A2 2.07357 -0.00006 0.00000 0.00041 0.00038 2.07396 A3 2.21335 0.00008 0.00000 0.00744 0.00740 2.22076 A4 1.99100 -0.00009 0.00000 -0.00494 -0.00498 1.98602 A5 2.28546 0.00005 0.00000 0.00296 0.00295 2.28841 A6 1.51362 -0.00002 0.00000 0.00498 0.00498 1.51860 A7 1.49723 0.00002 0.00000 -0.00131 -0.00129 1.49594 A8 1.44007 0.00003 0.00000 -0.00216 -0.00216 1.43792 A9 2.13865 0.00003 0.00000 0.00237 0.00231 2.14096 A10 0.85057 0.00007 0.00000 0.00093 0.00094 0.85150 A11 0.85758 0.00001 0.00000 0.00116 0.00116 0.85875 A12 0.75950 -0.00001 0.00000 0.00060 0.00059 0.76009 A13 2.09976 0.00012 0.00000 0.00221 0.00213 2.10189 A14 2.06510 -0.00006 0.00000 -0.00180 -0.00176 2.06334 A15 1.68138 0.00004 0.00000 -0.00232 -0.00233 1.67905 A16 1.87049 -0.00001 0.00000 -0.00425 -0.00425 1.86624 A17 2.06555 -0.00008 0.00000 -0.00190 -0.00187 2.06367 A18 1.68280 0.00005 0.00000 -0.00362 -0.00360 1.67919 A19 1.87040 0.00000 0.00000 -0.00458 -0.00458 1.86582 A20 1.90089 0.00003 0.00000 0.00766 0.00764 1.90852 A21 2.13090 0.00003 0.00000 0.00627 0.00626 2.13716 A22 1.50522 0.00006 0.00000 0.00864 0.00863 1.51385 A23 1.90368 0.00001 0.00000 0.00593 0.00591 1.90959 A24 1.50821 0.00004 0.00000 0.00700 0.00699 1.51520 A25 0.93292 0.00008 0.00000 0.00136 0.00136 0.93428 A26 1.03497 0.00006 0.00000 0.00163 0.00162 1.03659 A27 0.77155 -0.00001 0.00000 -0.00125 -0.00125 0.77030 A28 0.77106 0.00000 0.00000 -0.00103 -0.00103 0.77003 A29 1.03538 0.00005 0.00000 0.00135 0.00135 1.03672 A30 0.95221 0.00007 0.00000 0.00276 0.00276 0.95497 A31 2.07832 0.00010 0.00000 -0.00073 -0.00077 2.07756 A32 2.07532 -0.00010 0.00000 -0.00089 -0.00090 2.07442 A33 2.21433 0.00007 0.00000 0.00743 0.00742 2.22175 A34 1.99150 -0.00007 0.00000 -0.00500 -0.00502 1.98648 A35 2.28287 0.00006 0.00000 0.00461 0.00461 2.28748 A36 1.51507 -0.00001 0.00000 0.00408 0.00407 1.51914 A37 1.49210 0.00004 0.00000 0.00165 0.00166 1.49375 A38 1.43842 0.00003 0.00000 -0.00172 -0.00172 1.43670 A39 2.13980 0.00002 0.00000 0.00088 0.00085 2.14064 A40 0.85020 0.00006 0.00000 0.00129 0.00130 0.85150 A41 0.85720 0.00002 0.00000 0.00157 0.00157 0.85877 A42 0.75967 -0.00001 0.00000 0.00032 0.00031 0.75998 A43 0.85112 0.00006 0.00000 0.00062 0.00062 0.85174 A44 0.85759 0.00002 0.00000 0.00133 0.00134 0.85893 A45 2.28731 0.00003 0.00000 0.00132 0.00130 2.28861 A46 0.75956 0.00000 0.00000 0.00053 0.00052 0.76009 A47 2.21553 0.00005 0.00000 0.00611 0.00608 2.22161 A48 1.51457 -0.00002 0.00000 0.00391 0.00392 1.51849 A49 1.43738 0.00006 0.00000 0.00024 0.00025 1.43763 A50 1.49913 -0.00001 0.00000 -0.00316 -0.00315 1.49598 A51 2.13580 0.00007 0.00000 0.00491 0.00486 2.14066 A52 2.08085 0.00004 0.00000 -0.00233 -0.00233 2.07852 A53 2.07385 -0.00004 0.00000 0.00003 -0.00001 2.07385 A54 1.99020 -0.00007 0.00000 -0.00429 -0.00433 1.98587 A55 0.93201 0.00007 0.00000 0.00216 0.00215 0.93417 A56 1.03339 0.00005 0.00000 0.00312 0.00311 1.03650 A57 1.68121 0.00001 0.00000 -0.00172 -0.00171 1.67950 A58 1.90704 0.00000 0.00000 0.00202 0.00201 1.90905 A59 0.77087 0.00000 0.00000 -0.00069 -0.00069 0.77018 A60 0.77044 -0.00003 0.00000 -0.00035 -0.00035 0.77009 A61 2.13881 -0.00002 0.00000 -0.00085 -0.00086 2.13795 A62 1.03336 0.00007 0.00000 0.00315 0.00314 1.03650 A63 0.95008 0.00007 0.00000 0.00478 0.00477 0.95486 A64 1.86716 0.00000 0.00000 -0.00126 -0.00126 1.86590 A65 1.51207 0.00001 0.00000 0.00251 0.00251 1.51457 A66 1.67993 0.00002 0.00000 -0.00145 -0.00146 1.67848 A67 1.90984 0.00000 0.00000 0.00039 0.00038 1.91022 A68 1.86773 -0.00002 0.00000 -0.00210 -0.00211 1.86563 A69 1.51556 0.00003 0.00000 0.00032 0.00032 1.51587 A70 2.10039 0.00004 0.00000 0.00174 0.00168 2.10207 A71 2.06525 -0.00004 0.00000 -0.00190 -0.00188 2.06337 A72 2.06585 -0.00003 0.00000 -0.00231 -0.00231 2.06355 A73 0.85036 0.00005 0.00000 0.00089 0.00089 0.85125 A74 0.85763 -0.00002 0.00000 0.00111 0.00111 0.85874 A75 2.28795 0.00001 0.00000 0.00059 0.00059 2.28854 A76 0.75981 -0.00002 0.00000 0.00049 0.00048 0.76030 A77 2.21745 0.00004 0.00000 0.00416 0.00415 2.22160 A78 1.51835 -0.00003 0.00000 0.00172 0.00172 1.52007 A79 1.43118 0.00008 0.00000 0.00469 0.00470 1.43588 A80 1.49757 0.00001 0.00000 -0.00240 -0.00240 1.49518 A81 2.13196 0.00008 0.00000 0.00816 0.00813 2.14008 A82 2.08177 0.00002 0.00000 -0.00306 -0.00306 2.07871 A83 2.07289 -0.00001 0.00000 0.00099 0.00095 2.07384 A84 1.99027 -0.00008 0.00000 -0.00455 -0.00458 1.98569 D1 -3.11321 0.00005 0.00000 0.00747 0.00750 -3.10571 D2 -0.32043 -0.00003 0.00000 0.00235 0.00235 -0.31808 D3 -2.33941 -0.00004 0.00000 -0.00256 -0.00254 -2.34195 D4 -1.98352 -0.00005 0.00000 -0.00292 -0.00292 -1.98644 D5 0.59986 0.00021 0.00000 0.02189 0.02190 0.62176 D6 -2.89056 0.00013 0.00000 0.01676 0.01676 -2.87380 D7 1.37365 0.00012 0.00000 0.01186 0.01187 1.38552 D8 1.72954 0.00011 0.00000 0.01150 0.01149 1.74103 D9 -1.19871 0.00017 0.00000 0.01917 0.01922 -1.17950 D10 1.59406 0.00009 0.00000 0.01405 0.01407 1.60813 D11 -0.42492 0.00007 0.00000 0.00914 0.00918 -0.41574 D12 -0.06903 0.00006 0.00000 0.00878 0.00880 -0.06023 D13 2.55879 0.00000 0.00000 -0.00516 -0.00516 2.55363 D14 3.01904 -0.00004 0.00000 -0.00621 -0.00621 3.01283 D15 2.16253 0.00005 0.00000 -0.00288 -0.00289 2.15965 D16 -1.97335 0.00002 0.00000 -0.00559 -0.00559 -1.97894 D17 3.09036 0.00001 0.00000 0.00560 0.00559 3.09594 D18 -2.73257 -0.00003 0.00000 0.00454 0.00453 -2.72804 D19 2.69411 0.00006 0.00000 0.00787 0.00786 2.70196 D20 -1.44178 0.00003 0.00000 0.00517 0.00516 -1.43662 D21 2.06243 0.00006 0.00000 0.00578 0.00579 2.06821 D22 2.52268 0.00001 0.00000 0.00472 0.00473 2.52741 D23 1.66617 0.00010 0.00000 0.00805 0.00806 1.67423 D24 -2.46971 0.00008 0.00000 0.00535 0.00536 -2.46435 D25 3.10774 -0.00003 0.00000 -0.00366 -0.00367 3.10406 D26 -0.60572 -0.00019 0.00000 -0.01772 -0.01773 -0.62344 D27 1.19274 -0.00018 0.00000 -0.01551 -0.01555 1.17719 D28 0.31505 0.00005 0.00000 0.00145 0.00145 0.31650 D29 2.88478 -0.00011 0.00000 -0.01261 -0.01260 2.87218 D30 -1.59995 -0.00010 0.00000 -0.01041 -0.01042 -1.61037 D31 2.33178 0.00008 0.00000 0.00755 0.00754 2.33931 D32 -1.38168 -0.00008 0.00000 -0.00652 -0.00651 -1.38819 D33 0.41677 -0.00007 0.00000 -0.00431 -0.00433 0.41244 D34 1.97469 0.00009 0.00000 0.00845 0.00845 1.98314 D35 -1.73876 -0.00007 0.00000 -0.00561 -0.00560 -1.74436 D36 0.05969 -0.00005 0.00000 -0.00340 -0.00342 0.05627 D37 2.69146 0.00011 0.00000 0.01028 0.01026 2.70172 D38 1.66370 0.00016 0.00000 0.01049 0.01049 1.67419 D39 2.16074 0.00008 0.00000 -0.00107 -0.00107 2.15967 D40 -1.44620 0.00005 0.00000 0.00914 0.00914 -1.43706 D41 -2.47396 0.00010 0.00000 0.00935 0.00937 -2.46458 D42 -1.97692 0.00002 0.00000 -0.00220 -0.00219 -1.97911 D43 3.08927 0.00004 0.00000 0.00666 0.00665 3.09592 D44 2.06151 0.00009 0.00000 0.00687 0.00688 2.06839 D45 2.55855 0.00001 0.00000 -0.00469 -0.00468 2.55387 D46 -2.73286 -0.00001 0.00000 0.00484 0.00482 -2.72803 D47 2.52258 0.00003 0.00000 0.00505 0.00505 2.52763 D48 3.01961 -0.00005 0.00000 -0.00650 -0.00651 3.01311 D49 -2.42528 0.00007 0.00000 0.00459 0.00458 -2.42069 D50 2.42537 -0.00008 0.00000 -0.00444 -0.00444 2.42092 D51 -3.13750 -0.00002 0.00000 -0.00240 -0.00240 -3.13990 D52 -1.71110 0.00015 0.00000 0.00982 0.00982 -1.70128 D53 3.13955 0.00000 0.00000 0.00079 0.00079 3.14034 D54 -2.42332 0.00006 0.00000 0.00283 0.00283 -2.42049 D55 3.13710 0.00002 0.00000 0.00310 0.00309 3.14020 D56 1.70456 -0.00013 0.00000 -0.00592 -0.00593 1.69863 D57 2.42488 -0.00007 0.00000 -0.00389 -0.00389 2.42099 D58 0.89679 0.00003 0.00000 0.00364 0.00364 0.90043 D59 -2.69526 -0.00010 0.00000 -0.00781 -0.00778 -2.70304 D60 -1.66680 -0.00014 0.00000 -0.00810 -0.00809 -1.67489 D61 -2.15598 -0.00007 0.00000 -0.00095 -0.00094 -2.15692 D62 1.44259 -0.00006 0.00000 -0.00679 -0.00679 1.43580 D63 2.47105 -0.00010 0.00000 -0.00709 -0.00709 2.46396 D64 1.98187 -0.00002 0.00000 0.00007 0.00006 1.98192 D65 -3.09835 -0.00001 0.00000 -0.00091 -0.00091 -3.09926 D66 -2.06989 -0.00005 0.00000 -0.00120 -0.00121 -2.07110 D67 -2.55907 0.00002 0.00000 0.00595 0.00594 -2.55313 D68 2.72363 0.00004 0.00000 0.00072 0.00073 2.72436 D69 -2.53110 0.00001 0.00000 0.00043 0.00043 -2.53067 D70 -3.02028 0.00008 0.00000 0.00758 0.00758 -3.01270 D71 2.04103 -0.00007 0.00000 -0.00799 -0.00798 2.03305 D72 -2.55286 -0.00006 0.00000 0.00121 0.00120 -2.55166 D73 -3.01416 -0.00002 0.00000 0.00308 0.00308 -3.01109 D74 -2.15142 -0.00011 0.00000 -0.00426 -0.00425 -2.15567 D75 1.98475 -0.00007 0.00000 -0.00157 -0.00156 1.98319 D76 -3.09644 -0.00002 0.00000 -0.00227 -0.00227 -3.09871 D77 2.72544 0.00002 0.00000 -0.00040 -0.00039 2.72505 D78 -2.69501 -0.00006 0.00000 -0.00774 -0.00772 -2.70273 D79 1.44117 -0.00003 0.00000 -0.00505 -0.00503 1.43614 D80 -2.06790 -0.00008 0.00000 -0.00323 -0.00324 -2.07115 D81 -2.52920 -0.00004 0.00000 -0.00136 -0.00137 -2.53057 D82 -1.66646 -0.00012 0.00000 -0.00871 -0.00870 -1.67516 D83 2.46972 -0.00009 0.00000 -0.00601 -0.00601 2.46370 D84 2.03578 -0.00010 0.00000 -0.00504 -0.00504 2.03074 D85 0.90170 -0.00001 0.00000 0.00110 0.00109 0.90280 D86 -0.42270 0.00001 0.00000 0.00713 0.00715 -0.41555 D87 -0.06755 0.00000 0.00000 0.00742 0.00744 -0.06012 D88 -1.19354 0.00010 0.00000 0.01437 0.01439 -1.17915 D89 1.60278 0.00001 0.00000 0.00592 0.00593 1.60871 D90 -2.34051 -0.00005 0.00000 -0.00178 -0.00177 -2.34228 D91 -1.98536 -0.00006 0.00000 -0.00149 -0.00148 -1.98685 D92 -3.11135 0.00004 0.00000 0.00545 0.00547 -3.10588 D93 -0.31503 -0.00005 0.00000 -0.00300 -0.00299 -0.31802 D94 1.37381 0.00010 0.00000 0.01201 0.01202 1.38583 D95 1.72896 0.00009 0.00000 0.01230 0.01230 1.74126 D96 0.60297 0.00019 0.00000 0.01924 0.01925 0.62222 D97 -2.88390 0.00010 0.00000 0.01079 0.01080 -2.87310 D98 0.41201 0.00001 0.00000 -0.00080 -0.00080 0.41121 D99 2.33817 0.00003 0.00000 0.00239 0.00238 2.34055 D100 -1.37606 -0.00012 0.00000 -0.01152 -0.01154 -1.38760 D101 0.05488 0.00002 0.00000 0.00023 0.00024 0.05511 D102 1.98104 0.00004 0.00000 0.00342 0.00341 1.98446 D103 -1.73319 -0.00011 0.00000 -0.01049 -0.01050 -1.74369 D104 1.18502 -0.00007 0.00000 -0.00958 -0.00958 1.17544 D105 3.11118 -0.00006 0.00000 -0.00639 -0.00640 3.10479 D106 -0.60305 -0.00021 0.00000 -0.02030 -0.02031 -0.62336 D107 -1.61118 0.00002 0.00000 -0.00121 -0.00120 -1.61238 D108 0.31499 0.00003 0.00000 0.00198 0.00197 0.31696 D109 2.88394 -0.00012 0.00000 -0.01193 -0.01194 2.87200 Item Value Threshold Converged? Maximum Force 0.000239 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.019026 0.001800 NO RMS Displacement 0.003434 0.001200 NO Predicted change in Energy=-4.937347D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.142989 0.352263 1.213627 2 6 0 -1.438048 0.335004 0.016513 3 1 0 -2.385353 -0.580718 1.691518 4 1 0 -2.873327 1.123708 1.373647 5 6 0 -1.073368 1.524173 -0.602586 6 1 0 -0.902441 -0.560493 -0.245618 7 1 0 -0.497669 1.484974 -1.510672 8 1 0 -1.742423 2.363061 -0.548940 9 6 0 -0.760241 1.080053 2.496819 10 6 0 -0.396233 2.269875 1.878775 11 1 0 -1.333874 1.117169 3.406121 12 1 0 -0.091102 0.241314 2.440594 13 6 0 0.308012 2.254276 0.681169 14 1 0 -0.931869 3.164823 2.142574 15 1 0 0.549088 3.187758 0.203725 16 1 0 1.039630 1.483990 0.520482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389360 0.000000 3 H 1.075906 2.131097 0.000000 4 H 1.074303 2.126944 1.801175 0.000000 5 C 2.411657 1.389388 3.378577 2.702909 0.000000 6 H 2.121669 1.075873 2.439659 3.056623 2.121903 7 H 3.378152 2.130501 4.252582 3.754139 1.075912 8 H 2.703776 2.127298 3.754844 2.551721 1.074358 9 C 2.021943 2.677020 2.459199 2.393440 3.146681 10 C 2.677838 2.880473 3.481027 2.775761 2.678010 11 H 2.459020 3.480240 2.632165 2.549688 4.037727 12 H 2.393324 2.774745 2.549596 3.107695 3.445507 13 C 3.147788 2.678451 4.038838 3.446538 2.022199 14 H 3.200039 3.575504 4.042913 2.920044 3.201196 15 H 4.038219 3.481661 5.002588 4.164365 2.459678 16 H 3.448235 2.777237 4.167117 4.021061 2.393253 6 7 8 9 10 6 H 0.000000 7 H 2.438879 0.000000 8 H 3.056917 1.801493 0.000000 9 C 3.198839 4.036444 3.447817 0.000000 10 C 3.574951 3.480619 2.777538 1.389301 0.000000 11 H 4.041767 5.000936 4.166733 1.075761 2.130889 12 H 2.918373 4.162269 4.020695 1.074425 2.126924 13 C 3.201102 2.458682 2.393593 2.411752 1.389411 14 H 4.425190 4.044333 2.923024 2.121606 1.075838 15 H 4.044530 2.633312 2.549049 3.378615 2.131181 16 H 2.922064 2.547327 3.107451 2.703444 2.127035 11 12 13 14 15 11 H 0.000000 12 H 1.801067 0.000000 13 C 3.378485 2.703125 0.000000 14 H 2.439476 3.056568 2.121816 0.000000 15 H 4.253025 3.754325 1.075853 2.439855 0.000000 16 H 3.754330 2.551398 1.074442 3.056663 1.801053 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 0.984075 1.200868 0.257574 2 6 0 1.412928 -0.006912 -0.278780 3 1 0 1.312802 2.120165 -0.194539 4 1 0 0.829274 1.270727 1.318368 5 6 0 0.971700 -1.210757 0.256450 6 1 0 1.803601 -0.008259 -1.281214 7 1 0 1.290331 -2.132356 -0.198210 8 1 0 0.817540 -1.280967 1.317370 9 6 0 -0.971127 1.210572 -0.257542 10 6 0 -1.413061 0.007505 0.278631 11 1 0 -1.290467 2.133188 0.194194 12 1 0 -0.815406 1.278722 -1.318436 13 6 0 -0.984445 -1.201143 -0.256088 14 1 0 -1.804506 0.010392 1.280723 15 1 0 -1.313077 -2.119776 0.197313 16 1 0 -0.830510 -1.272631 -1.317040 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5917263 4.0290441 2.4707956 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7199687931 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619319642 A.U. after 10 cycles Convg = 0.5710D-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 0.000053885 0.000176558 0.000001730 2 6 -0.000077570 0.000264595 0.000133458 3 1 0.000154195 -0.000083689 0.000013282 4 1 0.000012780 -0.000044714 -0.000001338 5 6 0.000018599 -0.000016664 0.000065872 6 1 -0.000045451 0.000037264 -0.000037391 7 1 0.000072011 -0.000017255 -0.000013197 8 1 0.000064801 -0.000077753 -0.000004236 9 6 0.000182499 -0.000213478 -0.000147953 10 6 0.000048746 -0.000109584 -0.000178854 11 1 -0.000194808 0.000113304 0.000055880 12 1 -0.000085882 0.000093777 0.000025071 13 6 0.000034525 -0.000349236 0.000080998 14 1 0.000034419 0.000007638 0.000009099 15 1 -0.000170437 0.000130739 -0.000015247 16 1 -0.000102312 0.000088496 0.000012825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349236 RMS 0.000111851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000117945 RMS 0.000025352 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 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02655 0.00290 0.00560 0.00662 0.00717 Eigenvalues --- 0.00793 0.00902 0.00975 0.01105 0.01183 Eigenvalues --- 0.01203 0.01229 0.01251 0.01296 0.01532 Eigenvalues --- 0.01579 0.01608 0.01932 0.02190 0.02566 Eigenvalues --- 0.03105 0.03416 0.03517 0.04608 0.05604 Eigenvalues --- 0.05826 0.06007 0.06890 0.17885 0.22905 Eigenvalues --- 0.23076 0.26242 0.26336 0.27397 0.28319 Eigenvalues --- 0.28870 0.31365 0.31501 0.31762 0.33382 Eigenvalues --- 0.39048 0.39097 Eigenvectors required to have negative eigenvalues: R21 R4 R6 R24 R22 1 0.30595 -0.30399 -0.20491 0.19936 0.15172 R16 R15 D105 R26 D1 1 -0.14868 -0.14796 -0.14574 0.14401 -0.14323 RFO step: Lambda0=1.442028188D-08 Lambda=-4.63694262D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00093636 RMS(Int)= 0.00000177 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62551 -0.00006 0.00000 -0.00011 -0.00011 2.62540 R2 2.03317 0.00004 0.00000 0.00011 0.00011 2.03328 R3 2.03014 -0.00003 0.00000 -0.00008 -0.00008 2.03005 R4 3.82092 -0.00002 0.00000 -0.00273 -0.00273 3.81818 R5 5.06038 -0.00005 0.00000 -0.00190 -0.00190 5.05848 R6 4.64687 0.00002 0.00000 -0.00325 -0.00325 4.64363 R7 4.52273 -0.00003 0.00000 -0.00185 -0.00185 4.52088 R8 2.62556 -0.00007 0.00000 -0.00013 -0.00013 2.62543 R9 2.03311 -0.00004 0.00000 -0.00005 -0.00005 2.03306 R10 5.05884 -0.00004 0.00000 -0.00035 -0.00035 5.05848 R11 5.44331 -0.00005 0.00000 -0.00198 -0.00198 5.44133 R12 5.24351 -0.00001 0.00000 0.00335 0.00335 5.24686 R13 5.06154 -0.00007 0.00000 -0.00244 -0.00244 5.05909 R14 5.24822 -0.00005 0.00000 0.00007 0.00007 5.24829 R15 4.64721 -0.00002 0.00000 -0.00326 -0.00326 4.64396 R16 4.52295 -0.00001 0.00000 -0.00223 -0.00223 4.52072 R17 5.24543 -0.00002 0.00000 0.00135 0.00135 5.24678 R18 2.03318 0.00003 0.00000 0.00007 0.00007 2.03325 R19 2.03024 -0.00007 0.00000 -0.00015 -0.00016 2.03009 R20 5.06070 -0.00003 0.00000 -0.00192 -0.00192 5.05879 R21 3.82140 -0.00001 0.00000 -0.00303 -0.00303 3.81837 R22 4.64812 -0.00001 0.00000 -0.00419 -0.00419 4.64392 R23 4.52259 -0.00003 0.00000 -0.00168 -0.00168 4.52091 R24 4.64623 0.00001 0.00000 -0.00238 -0.00238 4.64386 R25 5.24879 -0.00003 0.00000 -0.00103 -0.00103 5.24776 R26 4.52324 -0.00002 0.00000 -0.00243 -0.00243 4.52081 R27 2.62540 -0.00002 0.00000 0.00000 0.00000 2.62540 R28 2.03289 0.00012 0.00000 0.00026 0.00026 2.03315 R29 2.03037 -0.00009 0.00000 -0.00025 -0.00025 2.03012 R30 2.62561 -0.00009 0.00000 -0.00018 -0.00018 2.62542 R31 2.03304 -0.00001 0.00000 0.00003 0.00003 2.03307 R32 2.03307 0.00007 0.00000 0.00021 0.00021 2.03328 R33 2.03040 -0.00009 0.00000 -0.00030 -0.00030 2.03010 A1 2.07858 -0.00001 0.00000 -0.00125 -0.00125 2.07732 A2 2.07396 0.00001 0.00000 0.00062 0.00062 2.07457 A3 2.22076 0.00004 0.00000 0.00145 0.00145 2.22221 A4 1.98602 0.00001 0.00000 0.00025 0.00025 1.98627 A5 2.28841 -0.00002 0.00000 -0.00040 -0.00041 2.28800 A6 1.51860 -0.00002 0.00000 0.00100 0.00101 1.51961 A7 1.49594 -0.00002 0.00000 -0.00217 -0.00216 1.49378 A8 1.43792 -0.00001 0.00000 -0.00175 -0.00175 1.43617 A9 2.14096 -0.00001 0.00000 -0.00001 -0.00002 2.14094 A10 0.85150 0.00002 0.00000 0.00024 0.00024 0.85174 A11 0.85875 -0.00001 0.00000 0.00048 0.00049 0.85923 A12 0.76009 0.00001 0.00000 0.00055 0.00055 0.76064 A13 2.10189 0.00001 0.00000 0.00098 0.00098 2.10287 A14 2.06334 0.00000 0.00000 -0.00042 -0.00042 2.06292 A15 1.67905 -0.00001 0.00000 0.00011 0.00011 1.67916 A16 1.86624 -0.00002 0.00000 -0.00006 -0.00006 1.86618 A17 2.06367 -0.00001 0.00000 -0.00066 -0.00066 2.06301 A18 1.67919 0.00001 0.00000 0.00010 0.00010 1.67929 A19 1.86582 0.00000 0.00000 0.00027 0.00027 1.86609 A20 1.90852 -0.00001 0.00000 0.00113 0.00113 1.90965 A21 2.13716 -0.00001 0.00000 0.00074 0.00074 2.13790 A22 1.51385 0.00001 0.00000 0.00134 0.00134 1.51519 A23 1.90959 -0.00001 0.00000 0.00039 0.00039 1.90998 A24 1.51520 0.00001 0.00000 0.00040 0.00040 1.51560 A25 0.93428 -0.00001 0.00000 0.00048 0.00048 0.93476 A26 1.03659 -0.00002 0.00000 0.00082 0.00082 1.03741 A27 0.77030 -0.00001 0.00000 0.00005 0.00005 0.77035 A28 0.77003 -0.00002 0.00000 0.00027 0.00027 0.77030 A29 1.03672 -0.00002 0.00000 0.00067 0.00067 1.03739 A30 0.95497 -0.00001 0.00000 0.00122 0.00122 0.95619 A31 2.07756 0.00000 0.00000 -0.00030 -0.00030 2.07726 A32 2.07442 -0.00001 0.00000 0.00011 0.00011 2.07453 A33 2.22175 0.00001 0.00000 0.00066 0.00065 2.22240 A34 1.98648 0.00000 0.00000 -0.00011 -0.00011 1.98637 A35 2.28748 -0.00002 0.00000 0.00031 0.00031 2.28779 A36 1.51914 0.00000 0.00000 0.00074 0.00074 1.51989 A37 1.49375 0.00000 0.00000 -0.00051 -0.00051 1.49324 A38 1.43670 -0.00001 0.00000 -0.00097 -0.00097 1.43572 A39 2.14064 -0.00001 0.00000 0.00016 0.00016 2.14080 A40 0.85150 -0.00001 0.00000 0.00013 0.00013 0.85163 A41 0.85877 -0.00002 0.00000 0.00048 0.00048 0.85925 A42 0.75998 0.00000 0.00000 0.00068 0.00068 0.76065 A43 0.85174 0.00000 0.00000 -0.00005 -0.00005 0.85169 A44 0.85893 -0.00001 0.00000 0.00033 0.00033 0.85926 A45 2.28861 -0.00003 0.00000 -0.00076 -0.00077 2.28785 A46 0.76009 0.00001 0.00000 0.00056 0.00056 0.76064 A47 2.22161 0.00000 0.00000 0.00058 0.00057 2.22218 A48 1.51849 -0.00001 0.00000 0.00098 0.00098 1.51947 A49 1.43763 0.00000 0.00000 -0.00141 -0.00141 1.43623 A50 1.49598 -0.00003 0.00000 -0.00233 -0.00233 1.49365 A51 2.14066 0.00001 0.00000 0.00036 0.00035 2.14101 A52 2.07852 -0.00001 0.00000 -0.00102 -0.00102 2.07749 A53 2.07385 0.00001 0.00000 0.00063 0.00063 2.07448 A54 1.98587 0.00001 0.00000 0.00037 0.00037 1.98624 A55 0.93417 -0.00001 0.00000 0.00062 0.00062 0.93479 A56 1.03650 -0.00002 0.00000 0.00092 0.00092 1.03742 A57 1.67950 -0.00001 0.00000 -0.00009 -0.00009 1.67941 A58 1.90905 0.00000 0.00000 0.00042 0.00042 1.90947 A59 0.77018 -0.00001 0.00000 0.00019 0.00019 0.77037 A60 0.77009 -0.00002 0.00000 0.00021 0.00021 0.77030 A61 2.13795 -0.00001 0.00000 -0.00032 -0.00032 2.13763 A62 1.03650 -0.00001 0.00000 0.00098 0.00098 1.03747 A63 0.95486 -0.00001 0.00000 0.00139 0.00139 0.95625 A64 1.86590 -0.00001 0.00000 0.00037 0.00037 1.86627 A65 1.51457 0.00000 0.00000 0.00043 0.00043 1.51501 A66 1.67848 -0.00001 0.00000 0.00070 0.00070 1.67917 A67 1.91022 -0.00001 0.00000 -0.00049 -0.00049 1.90973 A68 1.86563 -0.00001 0.00000 0.00057 0.00057 1.86619 A69 1.51587 0.00001 0.00000 -0.00056 -0.00056 1.51532 A70 2.10207 -0.00002 0.00000 0.00081 0.00081 2.10289 A71 2.06337 0.00001 0.00000 -0.00039 -0.00039 2.06298 A72 2.06355 0.00001 0.00000 -0.00064 -0.00064 2.06290 A73 0.85125 0.00000 0.00000 0.00036 0.00036 0.85161 A74 0.85874 -0.00002 0.00000 0.00044 0.00044 0.85918 A75 2.28854 -0.00003 0.00000 -0.00078 -0.00078 2.28776 A76 0.76030 -0.00001 0.00000 0.00038 0.00038 0.76067 A77 2.22160 0.00002 0.00000 0.00065 0.00065 2.22225 A78 1.52007 -0.00002 0.00000 -0.00016 -0.00016 1.51991 A79 1.43588 0.00000 0.00000 -0.00011 -0.00011 1.43576 A80 1.49518 -0.00003 0.00000 -0.00190 -0.00190 1.49328 A81 2.14008 0.00000 0.00000 0.00079 0.00079 2.14087 A82 2.07871 -0.00003 0.00000 -0.00150 -0.00150 2.07721 A83 2.07384 0.00002 0.00000 0.00082 0.00082 2.07467 A84 1.98569 0.00001 0.00000 0.00063 0.00063 1.98633 D1 -3.10571 0.00002 0.00000 0.00242 0.00242 -3.10329 D2 -0.31808 0.00001 0.00000 0.00196 0.00196 -0.31612 D3 -2.34195 0.00003 0.00000 0.00159 0.00159 -2.34036 D4 -1.98644 0.00002 0.00000 0.00167 0.00167 -1.98477 D5 0.62176 0.00002 0.00000 0.00304 0.00304 0.62480 D6 -2.87380 0.00002 0.00000 0.00259 0.00259 -2.87121 D7 1.38552 0.00003 0.00000 0.00221 0.00221 1.38773 D8 1.74103 0.00002 0.00000 0.00229 0.00229 1.74332 D9 -1.17950 0.00001 0.00000 0.00395 0.00396 -1.17554 D10 1.60813 0.00000 0.00000 0.00350 0.00350 1.61163 D11 -0.41574 0.00002 0.00000 0.00312 0.00313 -0.41261 D12 -0.06023 0.00001 0.00000 0.00320 0.00321 -0.05702 D13 2.55363 -0.00003 0.00000 -0.00293 -0.00293 2.55069 D14 3.01283 -0.00004 0.00000 -0.00318 -0.00318 3.00965 D15 2.15965 -0.00004 0.00000 -0.00309 -0.00309 2.15656 D16 -1.97894 -0.00004 0.00000 -0.00370 -0.00370 -1.98264 D17 3.09594 0.00003 0.00000 0.00249 0.00249 3.09844 D18 -2.72804 0.00002 0.00000 0.00225 0.00225 -2.72579 D19 2.70196 0.00002 0.00000 0.00234 0.00234 2.70430 D20 -1.43662 0.00002 0.00000 0.00172 0.00172 -1.43490 D21 2.06821 0.00002 0.00000 0.00207 0.00207 2.07028 D22 2.52741 0.00001 0.00000 0.00182 0.00182 2.52923 D23 1.67423 0.00001 0.00000 0.00192 0.00192 1.67614 D24 -2.46435 0.00001 0.00000 0.00130 0.00130 -2.46306 D25 3.10406 -0.00002 0.00000 -0.00118 -0.00118 3.10288 D26 -0.62344 -0.00002 0.00000 -0.00175 -0.00175 -0.62520 D27 1.17719 -0.00003 0.00000 -0.00259 -0.00259 1.17460 D28 0.31650 -0.00002 0.00000 -0.00077 -0.00077 0.31573 D29 2.87218 -0.00001 0.00000 -0.00134 -0.00134 2.87084 D30 -1.61037 -0.00003 0.00000 -0.00218 -0.00218 -1.61255 D31 2.33931 -0.00002 0.00000 0.00039 0.00039 2.33970 D32 -1.38819 -0.00002 0.00000 -0.00018 -0.00018 -1.38838 D33 0.41244 -0.00004 0.00000 -0.00102 -0.00102 0.41142 D34 1.98314 -0.00001 0.00000 0.00074 0.00073 1.98388 D35 -1.74436 -0.00001 0.00000 0.00016 0.00016 -1.74420 D36 0.05627 -0.00002 0.00000 -0.00067 -0.00067 0.05560 D37 2.70172 0.00003 0.00000 0.00274 0.00274 2.70446 D38 1.67419 0.00001 0.00000 0.00209 0.00209 1.67628 D39 2.15967 -0.00002 0.00000 -0.00284 -0.00284 2.15684 D40 -1.43706 0.00002 0.00000 0.00245 0.00245 -1.43461 D41 -2.46458 0.00000 0.00000 0.00180 0.00180 -2.46279 D42 -1.97911 -0.00004 0.00000 -0.00313 -0.00313 -1.98223 D43 3.09592 0.00002 0.00000 0.00263 0.00263 3.09854 D44 2.06839 0.00001 0.00000 0.00198 0.00198 2.07037 D45 2.55387 -0.00003 0.00000 -0.00295 -0.00295 2.55092 D46 -2.72803 0.00001 0.00000 0.00230 0.00230 -2.72573 D47 2.52763 0.00000 0.00000 0.00166 0.00166 2.52928 D48 3.01311 -0.00004 0.00000 -0.00327 -0.00327 3.00984 D49 -2.42069 0.00000 0.00000 0.00097 0.00097 -2.41972 D50 2.42092 -0.00001 0.00000 -0.00103 -0.00103 2.41989 D51 -3.13990 -0.00001 0.00000 -0.00128 -0.00128 -3.14118 D52 -1.70128 0.00002 0.00000 0.00283 0.00283 -1.69845 D53 3.14034 0.00001 0.00000 0.00083 0.00083 3.14116 D54 -2.42049 0.00001 0.00000 0.00058 0.00058 -2.41990 D55 3.14020 0.00001 0.00000 0.00105 0.00105 3.14125 D56 1.69863 0.00000 0.00000 -0.00096 -0.00096 1.69767 D57 2.42099 0.00000 0.00000 -0.00120 -0.00120 2.41979 D58 0.90043 0.00001 0.00000 0.00172 0.00172 0.90214 D59 -2.70304 -0.00002 0.00000 -0.00169 -0.00169 -2.70473 D60 -1.67489 -0.00002 0.00000 -0.00156 -0.00156 -1.67644 D61 -2.15692 0.00002 0.00000 0.00131 0.00131 -2.15560 D62 1.43580 -0.00002 0.00000 -0.00142 -0.00142 1.43439 D63 2.46396 -0.00002 0.00000 -0.00128 -0.00128 2.46268 D64 1.98192 0.00003 0.00000 0.00159 0.00159 1.98352 D65 -3.09926 -0.00002 0.00000 -0.00015 -0.00015 -3.09940 D66 -2.07110 -0.00002 0.00000 -0.00001 -0.00001 -2.07111 D67 -2.55313 0.00002 0.00000 0.00286 0.00286 -2.55027 D68 2.72436 -0.00001 0.00000 0.00038 0.00038 2.72474 D69 -2.53067 -0.00001 0.00000 0.00052 0.00052 -2.53016 D70 -3.01270 0.00004 0.00000 0.00339 0.00339 -3.00932 D71 2.03305 -0.00002 0.00000 -0.00289 -0.00289 2.03016 D72 -2.55166 0.00001 0.00000 0.00127 0.00127 -2.55039 D73 -3.01109 0.00001 0.00000 0.00170 0.00170 -3.00939 D74 -2.15567 0.00001 0.00000 0.00000 0.00000 -2.15568 D75 1.98319 0.00001 0.00000 0.00026 0.00026 1.98346 D76 -3.09871 -0.00003 0.00000 -0.00070 -0.00070 -3.09942 D77 2.72505 -0.00002 0.00000 -0.00028 -0.00028 2.72477 D78 -2.70273 -0.00002 0.00000 -0.00198 -0.00198 -2.70470 D79 1.43614 -0.00002 0.00000 -0.00171 -0.00171 1.43443 D80 -2.07115 -0.00001 0.00000 -0.00005 -0.00005 -2.07120 D81 -2.53057 -0.00001 0.00000 0.00038 0.00038 -2.53020 D82 -1.67516 0.00000 0.00000 -0.00132 -0.00132 -1.67648 D83 2.46370 0.00000 0.00000 -0.00105 -0.00105 2.46265 D84 2.03074 -0.00002 0.00000 -0.00133 -0.00133 2.02941 D85 0.90280 -0.00001 0.00000 0.00003 0.00003 0.90283 D86 -0.41555 0.00001 0.00000 0.00295 0.00295 -0.41260 D87 -0.06012 0.00000 0.00000 0.00314 0.00314 -0.05697 D88 -1.17915 0.00001 0.00000 0.00349 0.00349 -1.17566 D89 1.60871 0.00000 0.00000 0.00266 0.00267 1.61137 D90 -2.34228 0.00004 0.00000 0.00198 0.00198 -2.34030 D91 -1.98685 0.00002 0.00000 0.00218 0.00218 -1.98467 D92 -3.10588 0.00003 0.00000 0.00253 0.00253 -3.10335 D93 -0.31802 0.00003 0.00000 0.00170 0.00170 -0.31632 D94 1.38583 0.00002 0.00000 0.00190 0.00190 1.38773 D95 1.74126 0.00001 0.00000 0.00209 0.00209 1.74335 D96 0.62222 0.00002 0.00000 0.00244 0.00245 0.62467 D97 -2.87310 0.00001 0.00000 0.00162 0.00162 -2.87148 D98 0.41121 0.00001 0.00000 0.00029 0.00029 0.41150 D99 2.34055 -0.00003 0.00000 -0.00091 -0.00091 2.33964 D100 -1.38760 -0.00003 0.00000 -0.00078 -0.00078 -1.38838 D101 0.05511 0.00002 0.00000 0.00059 0.00059 0.05570 D102 1.98446 -0.00002 0.00000 -0.00061 -0.00061 1.98385 D103 -1.74369 -0.00002 0.00000 -0.00048 -0.00048 -1.74417 D104 1.17544 0.00001 0.00000 -0.00068 -0.00068 1.17476 D105 3.10479 -0.00002 0.00000 -0.00188 -0.00188 3.10290 D106 -0.62336 -0.00002 0.00000 -0.00175 -0.00175 -0.62511 D107 -1.61238 0.00002 0.00000 0.00009 0.00009 -1.61229 D108 0.31696 -0.00002 0.00000 -0.00111 -0.00111 0.31585 D109 2.87200 -0.00002 0.00000 -0.00097 -0.00097 2.87103 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.005787 0.001800 NO RMS Displacement 0.000936 0.001200 YES Predicted change in Energy=-2.311250D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.142126 0.352236 1.214289 2 6 0 -1.438493 0.335992 0.016460 3 1 0 -2.382291 -0.581823 1.691318 4 1 0 -2.873700 1.122181 1.375581 5 6 0 -1.072792 1.524919 -0.602344 6 1 0 -0.903792 -0.559658 -0.246890 7 1 0 -0.497149 1.485092 -1.510485 8 1 0 -1.741201 2.364234 -0.548994 9 6 0 -0.760978 1.079937 2.496976 10 6 0 -0.395672 2.269081 1.878389 11 1 0 -1.336225 1.119165 3.405333 12 1 0 -0.092470 0.240715 2.443022 13 6 0 0.307964 2.253297 0.680540 14 1 0 -0.930757 3.164476 2.141844 15 1 0 0.547442 3.187572 0.203592 16 1 0 1.040034 1.483814 0.519118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389301 0.000000 3 H 1.075966 2.130325 0.000000 4 H 1.074258 2.127234 1.801333 0.000000 5 C 2.412222 1.389318 3.378466 2.705117 0.000000 6 H 2.121336 1.075847 2.437847 3.056392 2.121407 7 H 3.378418 2.130287 4.251757 3.756206 1.075951 8 H 2.705188 2.127237 3.756227 2.555238 1.074276 9 C 2.020496 2.676835 2.457476 2.392260 3.146589 10 C 2.676832 2.879426 3.479843 2.776477 2.676996 11 H 2.457301 3.479695 2.631627 2.546317 4.036770 12 H 2.392344 2.776519 2.546548 3.106711 3.447385 13 C 3.146722 2.677157 4.036960 3.447534 2.020597 14 H 3.199448 3.574266 4.042855 2.921157 3.199827 15 H 4.036633 3.480009 5.000499 4.164566 2.457459 16 H 3.448169 2.777275 4.165718 4.022638 2.392362 6 7 8 9 10 6 H 0.000000 7 H 2.437834 0.000000 8 H 3.056414 1.801395 0.000000 9 C 3.199605 4.036522 3.447926 0.000000 10 C 3.574460 3.479857 2.776993 1.389303 0.000000 11 H 4.042793 5.000322 4.165442 1.075899 2.130377 12 H 2.921381 4.164428 4.022413 1.074294 2.127208 13 C 3.200186 2.457425 2.392308 2.412230 1.389314 14 H 4.424472 4.043248 2.921954 2.121379 1.075852 15 H 4.043605 2.632046 2.546008 3.378417 2.130266 16 H 2.922500 2.546021 3.106649 2.705306 2.127325 11 12 13 14 15 11 H 0.000000 12 H 1.801289 0.000000 13 C 3.378477 2.705028 0.000000 14 H 2.438054 3.056439 2.121341 0.000000 15 H 4.251782 3.756128 1.075964 2.437709 0.000000 16 H 3.756302 2.555243 1.074284 3.056449 1.801386 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 0.978020 1.205295 0.256957 2 6 0 1.412685 -0.001062 -0.277761 3 1 0 1.302759 2.124911 -0.197524 4 1 0 0.823583 1.276721 1.317655 5 6 0 0.976132 -1.206926 0.256577 6 1 0 1.804673 -0.001158 -1.279655 7 1 0 1.299163 -2.126844 -0.198475 8 1 0 0.821945 -1.278516 1.317318 9 6 0 -0.976022 1.206865 -0.256972 10 6 0 -1.412635 0.001234 0.277806 11 1 0 -1.299068 2.127061 0.197384 12 1 0 -0.821540 1.277911 -1.317724 13 6 0 -0.978211 -1.205364 -0.256603 14 1 0 -1.804354 0.001703 1.279811 15 1 0 -1.302769 -2.124719 0.198530 16 1 0 -0.824199 -1.277330 -1.317351 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909770 4.0330248 2.4715334 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7542364633 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322342 A.U. after 9 cycles Convg = 0.4232D-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 -0.000032748 0.000044343 -0.000005977 2 6 0.000026739 0.000061887 0.000027338 3 1 0.000037896 -0.000028187 0.000009768 4 1 0.000007076 -0.000004006 -0.000003470 5 6 -0.000064948 0.000012404 0.000024861 6 1 0.000001953 0.000004868 -0.000002862 7 1 0.000033402 -0.000016888 -0.000013338 8 1 0.000021107 -0.000013020 0.000002848 9 6 0.000085807 -0.000065713 -0.000058296 10 6 -0.000006588 -0.000043969 -0.000048224 11 1 -0.000063274 0.000041561 0.000037159 12 1 -0.000021159 0.000025396 -0.000000128 13 6 0.000021643 -0.000052456 0.000026719 14 1 0.000006518 -0.000003900 0.000007611 15 1 -0.000024950 0.000024496 -0.000012394 16 1 -0.000028473 0.000013185 0.000008387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085807 RMS 0.000032935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050394 RMS 0.000007069 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 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02654 0.00282 0.00569 0.00633 0.00697 Eigenvalues --- 0.00793 0.00894 0.00974 0.01105 0.01183 Eigenvalues --- 0.01205 0.01229 0.01251 0.01296 0.01510 Eigenvalues --- 0.01552 0.01596 0.01932 0.02168 0.02546 Eigenvalues --- 0.03102 0.03414 0.03514 0.04607 0.05603 Eigenvalues --- 0.05823 0.06004 0.06887 0.17880 0.22902 Eigenvalues --- 0.23073 0.26238 0.26333 0.27390 0.28296 Eigenvalues --- 0.28804 0.31366 0.31497 0.31760 0.33372 Eigenvalues --- 0.39047 0.39097 Eigenvectors required to have negative eigenvalues: R21 R4 R6 R24 R22 1 0.30508 -0.30495 -0.20598 0.19855 0.15013 R16 R15 D105 R26 D1 1 -0.14964 -0.14902 -0.14638 0.14320 -0.14233 RFO step: Lambda0=1.850997505D-09 Lambda=-2.65436065D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024292 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62540 0.00000 0.00000 -0.00005 -0.00005 2.62535 R2 2.03328 0.00002 0.00000 0.00004 0.00004 2.03332 R3 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R4 3.81818 0.00000 0.00000 -0.00014 -0.00014 3.81804 R5 5.05848 -0.00001 0.00000 -0.00016 -0.00016 5.05832 R6 4.64363 0.00001 0.00000 -0.00022 -0.00022 4.64341 R7 4.52088 -0.00001 0.00000 -0.00012 -0.00012 4.52076 R8 2.62543 -0.00002 0.00000 -0.00012 -0.00012 2.62531 R9 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R10 5.05848 -0.00001 0.00000 -0.00019 -0.00019 5.05830 R11 5.44133 -0.00002 0.00000 -0.00082 -0.00082 5.44051 R12 5.24686 -0.00001 0.00000 0.00065 0.00065 5.24751 R13 5.05909 -0.00002 0.00000 -0.00072 -0.00072 5.05838 R14 5.24829 -0.00002 0.00000 -0.00046 -0.00046 5.24783 R15 4.64396 0.00000 0.00000 -0.00072 -0.00072 4.64324 R16 4.52072 0.00000 0.00000 0.00004 0.00004 4.52076 R17 5.24678 0.00000 0.00000 0.00075 0.00075 5.24753 R18 2.03325 0.00002 0.00000 0.00007 0.00007 2.03332 R19 2.03009 -0.00002 0.00000 -0.00006 -0.00006 2.03003 R20 5.05879 -0.00001 0.00000 -0.00038 -0.00038 5.05841 R21 3.81837 0.00000 0.00000 -0.00026 -0.00026 3.81811 R22 4.64392 0.00000 0.00000 -0.00065 -0.00065 4.64327 R23 4.52091 0.00000 0.00000 -0.00001 -0.00001 4.52090 R24 4.64386 0.00001 0.00000 -0.00044 -0.00044 4.64342 R25 5.24776 -0.00001 0.00000 -0.00020 -0.00020 5.24756 R26 4.52081 0.00000 0.00000 -0.00019 -0.00019 4.52061 R27 2.62540 -0.00001 0.00000 -0.00008 -0.00008 2.62533 R28 2.03315 0.00005 0.00000 0.00015 0.00015 2.03330 R29 2.03012 -0.00003 0.00000 -0.00009 -0.00009 2.03003 R30 2.62542 -0.00002 0.00000 -0.00007 -0.00007 2.62536 R31 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R32 2.03328 0.00002 0.00000 0.00006 0.00006 2.03333 R33 2.03010 -0.00002 0.00000 -0.00006 -0.00006 2.03004 A1 2.07732 0.00000 0.00000 -0.00018 -0.00018 2.07715 A2 2.07457 0.00000 0.00000 0.00014 0.00014 2.07472 A3 2.22221 0.00001 0.00000 0.00003 0.00003 2.22224 A4 1.98627 0.00001 0.00000 0.00020 0.00020 1.98647 A5 2.28800 -0.00001 0.00000 -0.00040 -0.00040 2.28761 A6 1.51961 -0.00001 0.00000 0.00015 0.00015 1.51976 A7 1.49378 0.00000 0.00000 -0.00079 -0.00079 1.49299 A8 1.43617 0.00000 0.00000 -0.00041 -0.00041 1.43576 A9 2.14094 0.00000 0.00000 0.00002 0.00002 2.14096 A10 0.85174 0.00001 0.00000 -0.00007 -0.00007 0.85167 A11 0.85923 0.00000 0.00000 0.00006 0.00006 0.85929 A12 0.76064 0.00001 0.00000 0.00011 0.00011 0.76075 A13 2.10287 0.00000 0.00000 0.00033 0.00033 2.10320 A14 2.06292 0.00000 0.00000 -0.00010 -0.00010 2.06282 A15 1.67916 0.00000 0.00000 0.00028 0.00028 1.67944 A16 1.86618 0.00000 0.00000 0.00022 0.00022 1.86640 A17 2.06301 0.00000 0.00000 -0.00022 -0.00022 2.06279 A18 1.67929 0.00000 0.00000 0.00018 0.00018 1.67947 A19 1.86609 0.00000 0.00000 0.00032 0.00032 1.86641 A20 1.90965 0.00000 0.00000 -0.00002 -0.00002 1.90963 A21 2.13790 0.00000 0.00000 -0.00020 -0.00020 2.13769 A22 1.51519 0.00000 0.00000 0.00001 0.00001 1.51520 A23 1.90998 0.00000 0.00000 -0.00032 -0.00032 1.90965 A24 1.51560 0.00000 0.00000 -0.00035 -0.00035 1.51525 A25 0.93476 0.00000 0.00000 0.00014 0.00014 0.93490 A26 1.03741 -0.00001 0.00000 0.00019 0.00019 1.03760 A27 0.77035 0.00000 0.00000 0.00005 0.00005 0.77041 A28 0.77030 0.00000 0.00000 0.00009 0.00009 0.77040 A29 1.03739 0.00000 0.00000 0.00021 0.00021 1.03760 A30 0.95619 0.00000 0.00000 0.00030 0.00030 0.95649 A31 2.07726 0.00000 0.00000 -0.00016 -0.00016 2.07709 A32 2.07453 0.00000 0.00000 0.00025 0.00025 2.07478 A33 2.22240 0.00000 0.00000 -0.00011 -0.00011 2.22229 A34 1.98637 0.00000 0.00000 0.00010 0.00010 1.98647 A35 2.28779 -0.00001 0.00000 -0.00012 -0.00012 2.28767 A36 1.51989 0.00000 0.00000 0.00000 0.00000 1.51988 A37 1.49324 0.00000 0.00000 -0.00025 -0.00025 1.49300 A38 1.43572 0.00000 0.00000 -0.00017 -0.00017 1.43555 A39 2.14080 0.00000 0.00000 0.00000 0.00000 2.14081 A40 0.85163 0.00000 0.00000 0.00004 0.00004 0.85168 A41 0.85925 -0.00001 0.00000 0.00004 0.00004 0.85928 A42 0.76065 0.00000 0.00000 0.00011 0.00011 0.76077 A43 0.85169 0.00000 0.00000 0.00003 0.00003 0.85172 A44 0.85926 0.00000 0.00000 0.00004 0.00004 0.85930 A45 2.28785 -0.00001 0.00000 -0.00012 -0.00012 2.28772 A46 0.76064 0.00000 0.00000 0.00012 0.00012 0.76076 A47 2.22218 0.00000 0.00000 0.00011 0.00010 2.22229 A48 1.51947 0.00000 0.00000 0.00037 0.00037 1.51984 A49 1.43623 0.00000 0.00000 -0.00047 -0.00047 1.43576 A50 1.49365 -0.00001 0.00000 -0.00058 -0.00057 1.49307 A51 2.14101 0.00000 0.00000 -0.00006 -0.00006 2.14095 A52 2.07749 -0.00001 0.00000 -0.00044 -0.00044 2.07705 A53 2.07448 0.00000 0.00000 0.00023 0.00023 2.07471 A54 1.98624 0.00000 0.00000 0.00026 0.00026 1.98650 A55 0.93479 0.00000 0.00000 0.00012 0.00012 0.93490 A56 1.03742 0.00000 0.00000 0.00022 0.00022 1.03764 A57 1.67941 0.00000 0.00000 0.00006 0.00006 1.67946 A58 1.90947 0.00000 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0.00000 0.00001 0.00001 2.22226 A78 1.51991 0.00000 0.00000 -0.00010 -0.00010 1.51981 A79 1.43576 0.00000 0.00000 -0.00002 -0.00002 1.43575 A80 1.49328 -0.00001 0.00000 -0.00041 -0.00041 1.49286 A81 2.14087 0.00000 0.00000 0.00014 0.00014 2.14101 A82 2.07721 0.00000 0.00000 -0.00016 -0.00016 2.07705 A83 2.07467 0.00000 0.00000 0.00007 0.00007 2.07474 A84 1.98633 0.00000 0.00000 0.00020 0.00020 1.98653 D1 -3.10329 0.00000 0.00000 0.00062 0.00062 -3.10267 D2 -0.31612 0.00001 0.00000 0.00060 0.00060 -0.31553 D3 -2.34036 0.00001 0.00000 0.00084 0.00084 -2.33952 D4 -1.98477 0.00001 0.00000 0.00092 0.00092 -1.98385 D5 0.62480 0.00000 0.00000 0.00025 0.00025 0.62506 D6 -2.87121 0.00000 0.00000 0.00023 0.00023 -2.87099 D7 1.38773 0.00001 0.00000 0.00047 0.00047 1.38820 D8 1.74332 0.00000 0.00000 0.00055 0.00055 1.74388 D9 -1.17554 0.00000 0.00000 0.00070 0.00070 -1.17484 D10 1.61163 0.00000 0.00000 0.00067 0.00067 1.61230 D11 -0.41261 0.00000 0.00000 0.00092 0.00092 -0.41169 D12 -0.05702 0.00000 0.00000 0.00100 0.00100 -0.05602 D13 2.55069 -0.00001 0.00000 -0.00075 -0.00075 2.54995 D14 3.00965 -0.00001 0.00000 -0.00082 -0.00082 3.00883 D15 2.15656 -0.00001 0.00000 -0.00091 -0.00091 2.15565 D16 -1.98264 -0.00001 0.00000 -0.00095 -0.00095 -1.98359 D17 3.09844 0.00001 0.00000 0.00078 0.00078 3.09922 D18 -2.72579 0.00001 0.00000 0.00071 0.00071 -2.72509 D19 2.70430 0.00001 0.00000 0.00062 0.00062 2.70492 D20 -1.43490 0.00001 0.00000 0.00058 0.00058 -1.43431 D21 2.07028 0.00000 0.00000 0.00062 0.00062 2.07090 D22 2.52923 0.00000 0.00000 0.00055 0.00055 2.52978 D23 1.67614 0.00000 0.00000 0.00046 0.00046 1.67661 D24 -2.46306 0.00000 0.00000 0.00042 0.00042 -2.46263 D25 3.10288 0.00000 0.00000 -0.00019 -0.00019 3.10269 D26 -0.62520 0.00000 0.00000 0.00019 0.00019 -0.62501 D27 1.17460 0.00000 0.00000 0.00008 0.00008 1.17468 D28 0.31573 -0.00001 0.00000 -0.00019 -0.00019 0.31555 D29 2.87084 0.00000 0.00000 0.00019 0.00019 2.87103 D30 -1.61255 0.00000 0.00000 0.00008 0.00008 -1.61246 D31 2.33970 -0.00001 0.00000 -0.00018 -0.00018 2.33952 D32 -1.38838 0.00000 0.00000 0.00020 0.00020 -1.38818 D33 0.41142 0.00000 0.00000 0.00009 0.00009 0.41151 D34 1.98388 0.00000 0.00000 -0.00007 -0.00007 1.98381 D35 -1.74420 0.00000 0.00000 0.00031 0.00031 -1.74389 D36 0.05560 0.00000 0.00000 0.00020 0.00020 0.05580 D37 2.70446 0.00000 0.00000 0.00052 0.00052 2.70498 D38 1.67628 0.00000 0.00000 0.00039 0.00039 1.67667 D39 2.15684 -0.00001 0.00000 -0.00120 -0.00120 2.15564 D40 -1.43461 0.00000 0.00000 0.00036 0.00036 -1.43426 D41 -2.46279 0.00000 0.00000 0.00022 0.00022 -2.46256 D42 -1.98223 -0.00001 0.00000 -0.00137 -0.00136 -1.98360 D43 3.09854 0.00000 0.00000 0.00072 0.00072 3.09926 D44 2.07037 0.00000 0.00000 0.00058 0.00058 2.07095 D45 2.55092 -0.00001 0.00000 -0.00100 -0.00100 2.54992 D46 -2.72573 0.00000 0.00000 0.00068 0.00068 -2.72505 D47 2.52928 0.00000 0.00000 0.00055 0.00055 2.52983 D48 3.00984 -0.00001 0.00000 -0.00104 -0.00104 3.00880 D49 -2.41972 0.00000 0.00000 0.00008 0.00008 -2.41964 D50 2.41989 0.00000 0.00000 -0.00029 -0.00029 2.41959 D51 -3.14118 0.00000 0.00000 -0.00038 -0.00038 -3.14156 D52 -1.69845 0.00000 0.00000 0.00069 0.00069 -1.69776 D53 3.14116 0.00000 0.00000 0.00032 0.00032 3.14148 D54 -2.41990 0.00000 0.00000 0.00024 0.00024 -2.41967 D55 3.14125 0.00000 0.00000 0.00032 0.00032 3.14156 D56 1.69767 0.00000 0.00000 -0.00006 -0.00006 1.69762 D57 2.41979 0.00000 0.00000 -0.00014 -0.00014 2.41965 D58 0.90214 0.00000 0.00000 0.00062 0.00062 0.90277 D59 -2.70473 0.00000 0.00000 -0.00028 -0.00028 -2.70501 D60 -1.67644 0.00000 0.00000 -0.00025 -0.00025 -1.67670 D61 -2.15560 0.00000 0.00000 0.00016 0.00016 -2.15544 D62 1.43439 0.00000 0.00000 -0.00019 -0.00019 1.43420 D63 2.46268 0.00000 0.00000 -0.00016 -0.00016 2.46251 D64 1.98352 0.00001 0.00000 0.00025 0.00025 1.98377 D65 -3.09940 -0.00001 0.00000 0.00003 0.00003 -3.09937 D66 -2.07111 0.00000 0.00000 0.00006 0.00006 -2.07105 D67 -2.55027 0.00000 0.00000 0.00047 0.00047 -2.54980 D68 2.72474 0.00000 0.00000 0.00017 0.00017 2.72491 D69 -2.53016 0.00000 0.00000 0.00020 0.00020 -2.52996 D70 -3.00932 0.00001 0.00000 0.00061 0.00061 -3.00870 D71 2.03016 0.00000 0.00000 -0.00072 -0.00072 2.02945 D72 -2.55039 0.00000 0.00000 0.00051 0.00051 -2.54988 D73 -3.00939 0.00000 0.00000 0.00061 0.00061 -3.00877 D74 -2.15568 0.00001 0.00000 0.00018 0.00018 -2.15550 D75 1.98346 0.00001 0.00000 0.00028 0.00028 1.98373 D76 -3.09942 -0.00001 0.00000 0.00002 0.00002 -3.09940 D77 2.72477 0.00000 0.00000 0.00012 0.00012 2.72489 D78 -2.70470 0.00000 0.00000 -0.00031 -0.00031 -2.70502 D79 1.43443 0.00000 0.00000 -0.00022 -0.00022 1.43421 D80 -2.07120 0.00000 0.00000 0.00013 0.00013 -2.07106 D81 -2.53020 0.00000 0.00000 0.00024 0.00024 -2.52995 D82 -1.67648 0.00000 0.00000 -0.00020 -0.00020 -1.67668 D83 2.46265 0.00000 0.00000 -0.00010 -0.00010 2.46255 D84 2.02941 0.00000 0.00000 -0.00011 -0.00011 2.02930 D85 0.90283 0.00000 0.00000 0.00009 0.00009 0.90292 D86 -0.41260 0.00000 0.00000 0.00085 0.00085 -0.41176 D87 -0.05697 0.00000 0.00000 0.00088 0.00088 -0.05609 D88 -1.17566 0.00000 0.00000 0.00076 0.00076 -1.17490 D89 1.61137 0.00000 0.00000 0.00079 0.00079 1.61217 D90 -2.34030 0.00001 0.00000 0.00063 0.00063 -2.33966 D91 -1.98467 0.00001 0.00000 0.00067 0.00067 -1.98400 D92 -3.10335 0.00001 0.00000 0.00054 0.00054 -3.10281 D93 -0.31632 0.00001 0.00000 0.00058 0.00058 -0.31574 D94 1.38773 0.00001 0.00000 0.00045 0.00045 1.38818 D95 1.74335 0.00000 0.00000 0.00048 0.00048 1.74384 D96 0.62467 0.00000 0.00000 0.00036 0.00036 0.62503 D97 -2.87148 0.00000 0.00000 0.00040 0.00040 -2.87109 D98 0.41150 0.00000 0.00000 0.00009 0.00009 0.41158 D99 2.33964 -0.00001 0.00000 -0.00023 -0.00023 2.33941 D100 -1.38838 0.00000 0.00000 0.00004 0.00004 -1.38834 D101 0.05570 0.00000 0.00000 0.00018 0.00018 0.05588 D102 1.98385 -0.00001 0.00000 -0.00013 -0.00013 1.98371 D103 -1.74417 0.00000 0.00000 0.00013 0.00013 -1.74403 D104 1.17476 0.00000 0.00000 0.00000 0.00000 1.17476 D105 3.10290 0.00000 0.00000 -0.00031 -0.00031 3.10259 D106 -0.62511 0.00000 0.00000 -0.00005 -0.00005 -0.62516 D107 -1.61229 0.00000 0.00000 -0.00003 -0.00003 -1.61232 D108 0.31585 -0.00001 0.00000 -0.00034 -0.00034 0.31551 D109 2.87103 0.00000 0.00000 -0.00007 -0.00007 2.87095 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001544 0.001800 YES RMS Displacement 0.000243 0.001200 YES Predicted change in Energy=-1.317896D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0743 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0205 -DE/DX = 0.0 ! ! R5 R(1,10) 2.6768 -DE/DX = 0.0 ! ! R6 R(1,11) 2.4573 -DE/DX = 0.0 ! ! R7 R(1,12) 2.3923 -DE/DX = 0.0 ! ! R8 R(2,5) 1.3893 -DE/DX = 0.0 ! ! R9 R(2,6) 1.0758 -DE/DX = 0.0 ! ! R10 R(2,9) 2.6768 -DE/DX = 0.0 ! ! R11 R(2,10) 2.8794 -DE/DX = 0.0 ! ! R12 R(2,12) 2.7765 -DE/DX = 0.0 ! ! R13 R(2,13) 2.6772 -DE/DX = 0.0 ! ! R14 R(2,16) 2.7773 -DE/DX = 0.0 ! ! R15 R(3,9) 2.4575 -DE/DX = 0.0 ! ! R16 R(4,9) 2.3923 -DE/DX = 0.0 ! ! R17 R(4,10) 2.7765 -DE/DX = 0.0 ! ! R18 R(5,7) 1.076 -DE/DX = 0.0 ! ! R19 R(5,8) 1.0743 -DE/DX = 0.0 ! ! R20 R(5,10) 2.677 -DE/DX = 0.0 ! ! R21 R(5,13) 2.0206 -DE/DX = 0.0 ! ! R22 R(5,15) 2.4575 -DE/DX = 0.0 ! ! R23 R(5,16) 2.3924 -DE/DX = 0.0 ! ! R24 R(7,13) 2.4574 -DE/DX = 0.0 ! ! R25 R(8,10) 2.777 -DE/DX = 0.0 ! ! R26 R(8,13) 2.3923 -DE/DX = 0.0 ! ! R27 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R28 R(9,11) 1.0759 -DE/DX = 0.0001 ! ! R29 R(9,12) 1.0743 -DE/DX = 0.0 ! ! R30 R(10,13) 1.3893 -DE/DX = 0.0 ! ! R31 R(10,14) 1.0759 -DE/DX = 0.0 ! ! R32 R(13,15) 1.076 -DE/DX = 0.0 ! ! R33 R(13,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.0219 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8642 -DE/DX = 0.0 ! ! A3 A(2,1,11) 127.3231 -DE/DX = 0.0 ! ! A4 A(3,1,4) 113.8049 -DE/DX = 0.0 ! ! A5 A(3,1,10) 131.0929 -DE/DX = 0.0 ! ! A6 A(3,1,11) 87.067 -DE/DX = 0.0 ! ! A7 A(3,1,12) 85.5872 -DE/DX = 0.0 ! ! A8 A(4,1,11) 82.2864 -DE/DX = 0.0 ! ! A9 A(4,1,12) 122.6666 -DE/DX = 0.0 ! ! A10 A(10,1,11) 48.801 -DE/DX = 0.0 ! ! A11 A(10,1,12) 49.2305 -DE/DX = 0.0 ! ! A12 A(11,1,12) 43.5816 -DE/DX = 0.0 ! ! A13 A(1,2,5) 120.4858 -DE/DX = 0.0 ! ! A14 A(1,2,6) 118.1965 -DE/DX = 0.0 ! ! A15 A(1,2,13) 96.2089 -DE/DX = 0.0 ! ! A16 A(1,2,16) 106.9242 -DE/DX = 0.0 ! ! A17 A(5,2,6) 118.2018 -DE/DX = 0.0 ! ! A18 A(5,2,9) 96.2162 -DE/DX = 0.0 ! ! A19 A(5,2,12) 106.9191 -DE/DX = 0.0 ! ! A20 A(6,2,9) 109.415 -DE/DX = 0.0 ! ! A21 A(6,2,10) 122.4924 -DE/DX = 0.0 ! ! A22 A(6,2,12) 86.8139 -DE/DX = 0.0 ! ! A23 A(6,2,13) 109.4336 -DE/DX = 0.0 ! ! A24 A(6,2,16) 86.8373 -DE/DX = 0.0 ! ! A25 A(9,2,13) 53.5577 -DE/DX = 0.0 ! ! A26 A(9,2,16) 59.439 -DE/DX = 0.0 ! ! A27 A(10,2,12) 44.138 -DE/DX = 0.0 ! ! A28 A(10,2,16) 44.1351 -DE/DX = 0.0 ! ! A29 A(12,2,13) 59.4382 -DE/DX = 0.0 ! ! A30 A(12,2,16) 54.7858 -DE/DX = 0.0 ! ! A31 A(2,5,7) 119.0181 -DE/DX = 0.0 ! ! A32 A(2,5,8) 118.8618 -DE/DX = 0.0 ! ! A33 A(2,5,15) 127.3341 -DE/DX = 0.0 ! ! A34 A(7,5,8) 113.8107 -DE/DX = 0.0 ! ! A35 A(7,5,10) 131.0806 -DE/DX = 0.0 ! ! A36 A(7,5,15) 87.0831 -DE/DX = 0.0 ! ! A37 A(7,5,16) 85.5566 -DE/DX = 0.0 ! ! A38 A(8,5,15) 82.2609 -DE/DX = 0.0 ! ! A39 A(8,5,16) 122.659 -DE/DX = 0.0 ! ! A40 A(10,5,15) 48.795 -DE/DX = 0.0 ! ! A41 A(10,5,16) 49.2311 -DE/DX = 0.0 ! ! A42 A(15,5,16) 43.5823 -DE/DX = 0.0 ! ! A43 A(2,9,3) 48.7983 -DE/DX = 0.0 ! ! A44 A(2,9,4) 49.2317 -DE/DX = 0.0 ! ! A45 A(2,9,11) 131.084 -DE/DX = 0.0 ! ! A46 A(3,9,4) 43.5817 -DE/DX = 0.0 ! ! A47 A(3,9,10) 127.3216 -DE/DX = 0.0 ! ! A48 A(3,9,11) 87.0593 -DE/DX = 0.0 ! ! A49 A(3,9,12) 82.2898 -DE/DX = 0.0 ! ! A50 A(4,9,11) 85.5798 -DE/DX = 0.0 ! ! A51 A(4,9,12) 122.671 -DE/DX = 0.0 ! ! A52 A(10,9,11) 119.0317 -DE/DX = 0.0 ! ! A53 A(10,9,12) 118.8589 -DE/DX = 0.0 ! ! A54 A(11,9,12) 113.8031 -DE/DX = 0.0 ! ! A55 A(1,10,5) 53.5593 -DE/DX = 0.0 ! ! A56 A(1,10,8) 59.4398 -DE/DX = 0.0 ! ! A57 A(1,10,13) 96.2228 -DE/DX = 0.0 ! ! A58 A(1,10,14) 109.4044 -DE/DX = 0.0 ! ! A59 A(2,10,4) 44.1389 -DE/DX = 0.0 ! ! A60 A(2,10,8) 44.1352 -DE/DX = 0.0 ! ! A61 A(2,10,14) 122.4769 -DE/DX = 0.0 ! ! A62 A(4,10,5) 59.4428 -DE/DX = 0.0 ! ! A63 A(4,10,8) 54.7891 -DE/DX = 0.0 ! ! A64 A(4,10,13) 106.9292 -DE/DX = 0.0 ! ! A65 A(4,10,14) 86.8035 -DE/DX = 0.0 ! ! A66 A(5,10,9) 96.2095 -DE/DX = 0.0 ! ! A67 A(5,10,14) 109.4195 -DE/DX = 0.0 ! ! A68 A(8,10,9) 106.9251 -DE/DX = 0.0 ! ! A69 A(8,10,14) 86.8213 -DE/DX = 0.0 ! ! A70 A(9,10,13) 120.4865 -DE/DX = 0.0 ! ! A71 A(9,10,14) 118.2 -DE/DX = 0.0 ! ! A72 A(13,10,14) 118.1956 -DE/DX = 0.0 ! ! A73 A(2,13,7) 48.7938 -DE/DX = 0.0 ! ! A74 A(2,13,8) 49.2272 -DE/DX = 0.0 ! ! A75 A(2,13,15) 131.0792 -DE/DX = 0.0 ! ! A76 A(7,13,8) 43.5833 -DE/DX = 0.0 ! ! A77 A(7,13,10) 127.3256 -DE/DX = 0.0 ! ! A78 A(7,13,15) 87.0846 -DE/DX = 0.0 ! ! A79 A(7,13,16) 82.2632 -DE/DX = 0.0 ! ! A80 A(8,13,15) 85.5584 -DE/DX = 0.0 ! ! A81 A(8,13,16) 122.6628 -DE/DX = 0.0 ! ! A82 A(10,13,15) 119.0154 -DE/DX = 0.0 ! ! A83 A(10,13,16) 118.8696 -DE/DX = 0.0 ! ! A84 A(15,13,16) 113.8081 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -177.8056 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -18.1125 -DE/DX = 0.0 ! ! D3 D(3,1,2,13) -134.093 -DE/DX = 0.0 ! ! D4 D(3,1,2,16) -113.7191 -DE/DX = 0.0 ! ! D5 D(4,1,2,5) 35.7986 -DE/DX = 0.0 ! ! D6 D(4,1,2,6) -164.5084 -DE/DX = 0.0 ! ! D7 D(4,1,2,13) 79.5111 -DE/DX = 0.0 ! ! D8 D(4,1,2,16) 99.885 -DE/DX = 0.0 ! ! D9 D(11,1,2,5) -67.3536 -DE/DX = 0.0 ! ! D10 D(11,1,2,6) 92.3395 -DE/DX = 0.0 ! ! D11 D(11,1,2,13) -23.641 -DE/DX = 0.0 ! ! D12 D(11,1,2,16) -3.2672 -DE/DX = 0.0 ! ! D13 D(3,1,10,5) 146.144 -DE/DX = 0.0 ! ! D14 D(3,1,10,8) 172.4402 -DE/DX = 0.0 ! ! D15 D(3,1,10,13) 123.5618 -DE/DX = 0.0 ! ! D16 D(3,1,10,14) -113.5969 -DE/DX = 0.0 ! ! D17 D(11,1,10,5) 177.5273 -DE/DX = 0.0 ! ! D18 D(11,1,10,8) -156.1765 -DE/DX = 0.0 ! ! D19 D(11,1,10,13) 154.9451 -DE/DX = 0.0 ! ! D20 D(11,1,10,14) -82.2136 -DE/DX = 0.0 ! ! D21 D(12,1,10,5) 118.6182 -DE/DX = 0.0 ! ! D22 D(12,1,10,8) 144.9144 -DE/DX = 0.0 ! ! D23 D(12,1,10,13) 96.036 -DE/DX = 0.0 ! ! D24 D(12,1,10,14) -141.1227 -DE/DX = 0.0 ! ! D25 D(1,2,5,7) 177.7821 -DE/DX = 0.0 ! ! D26 D(1,2,5,8) -35.8211 -DE/DX = 0.0 ! ! D27 D(1,2,5,15) 67.2998 -DE/DX = 0.0 ! ! D28 D(6,2,5,7) 18.0901 -DE/DX = 0.0 ! ! D29 D(6,2,5,8) 164.4869 -DE/DX = 0.0 ! ! D30 D(6,2,5,15) -92.3922 -DE/DX = 0.0 ! ! D31 D(9,2,5,7) 134.055 -DE/DX = 0.0 ! ! D32 D(9,2,5,8) -79.5482 -DE/DX = 0.0 ! ! D33 D(9,2,5,15) 23.5727 -DE/DX = 0.0 ! ! D34 D(12,2,5,7) 113.6678 -DE/DX = 0.0 ! ! D35 D(12,2,5,8) -99.9354 -DE/DX = 0.0 ! ! D36 D(12,2,5,15) 3.1855 -DE/DX = 0.0 ! ! D37 D(5,2,9,3) 154.9539 -DE/DX = 0.0 ! ! D38 D(5,2,9,4) 96.044 -DE/DX = 0.0 ! ! D39 D(5,2,9,11) 123.5775 -DE/DX = 0.0 ! ! D40 D(6,2,9,3) -82.1974 -DE/DX = 0.0 ! ! D41 D(6,2,9,4) -141.1072 -DE/DX = 0.0 ! ! D42 D(6,2,9,11) -113.5737 -DE/DX = 0.0 ! ! D43 D(13,2,9,3) 177.5333 -DE/DX = 0.0 ! ! D44 D(13,2,9,4) 118.6234 -DE/DX = 0.0 ! ! D45 D(13,2,9,11) 146.157 -DE/DX = 0.0 ! ! D46 D(16,2,9,3) -156.1728 -DE/DX = 0.0 ! ! D47 D(16,2,9,4) 144.9173 -DE/DX = 0.0 ! ! D48 D(16,2,9,11) 172.4509 -DE/DX = 0.0 ! ! D49 D(6,2,10,4) -138.6399 -DE/DX = 0.0 ! ! D50 D(6,2,10,8) 138.6493 -DE/DX = 0.0 ! ! D51 D(6,2,10,14) -179.9764 -DE/DX = 0.0 ! ! D52 D(12,2,10,4) -97.3138 -DE/DX = 0.0 ! ! D53 D(12,2,10,8) 179.9754 -DE/DX = 0.0 ! ! D54 D(12,2,10,14) -138.6503 -DE/DX = 0.0 ! ! D55 D(16,2,10,4) 179.9802 -DE/DX = 0.0 ! ! D56 D(16,2,10,8) 97.2694 -DE/DX = 0.0 ! ! D57 D(16,2,10,14) 138.6437 -DE/DX = 0.0 ! ! D58 D(9,2,12,1) 51.6891 -DE/DX = 0.0 ! ! D59 D(1,2,13,7) -154.9698 -DE/DX = 0.0 ! ! D60 D(1,2,13,8) -96.0531 -DE/DX = 0.0 ! ! D61 D(1,2,13,15) -123.507 -DE/DX = 0.0 ! ! D62 D(6,2,13,7) 82.1843 -DE/DX = 0.0 ! ! D63 D(6,2,13,8) 141.1009 -DE/DX = 0.0 ! ! D64 D(6,2,13,15) 113.647 -DE/DX = 0.0 ! ! D65 D(9,2,13,7) -177.5827 -DE/DX = 0.0 ! ! D66 D(9,2,13,8) -118.666 -DE/DX = 0.0 ! ! D67 D(9,2,13,15) -146.1199 -DE/DX = 0.0 ! ! D68 D(12,2,13,7) 156.116 -DE/DX = 0.0 ! ! D69 D(12,2,13,8) -144.9673 -DE/DX = 0.0 ! ! D70 D(12,2,13,15) -172.4212 -DE/DX = 0.0 ! ! D71 D(1,4,9,10) 116.3198 -DE/DX = 0.0 ! ! D72 D(7,5,10,1) -146.1266 -DE/DX = 0.0 ! ! D73 D(7,5,10,4) -172.4253 -DE/DX = 0.0 ! ! D74 D(7,5,10,9) -123.5113 -DE/DX = 0.0 ! ! D75 D(7,5,10,14) 113.6437 -DE/DX = 0.0 ! ! D76 D(15,5,10,1) -177.5835 -DE/DX = 0.0 ! ! D77 D(15,5,10,4) 156.1178 -DE/DX = 0.0 ! ! D78 D(15,5,10,9) -154.9681 -DE/DX = 0.0 ! ! D79 D(15,5,10,14) 82.1868 -DE/DX = 0.0 ! ! D80 D(16,5,10,1) -118.6708 -DE/DX = 0.0 ! ! D81 D(16,5,10,4) -144.9695 -DE/DX = 0.0 ! ! D82 D(16,5,10,9) -96.0555 -DE/DX = 0.0 ! ! D83 D(16,5,10,14) 141.0995 -DE/DX = 0.0 ! ! D84 D(13,5,16,2) 116.2767 -DE/DX = 0.0 ! ! D85 D(5,8,10,13) 51.7283 -DE/DX = 0.0 ! ! D86 D(3,9,10,5) -23.6403 -DE/DX = 0.0 ! ! D87 D(3,9,10,8) -3.2644 -DE/DX = 0.0 ! ! D88 D(3,9,10,13) -67.3603 -DE/DX = 0.0 ! ! D89 D(3,9,10,14) 92.3249 -DE/DX = 0.0 ! ! D90 D(11,9,10,5) -134.0892 -DE/DX = 0.0 ! ! D91 D(11,9,10,8) -113.7132 -DE/DX = 0.0 ! ! D92 D(11,9,10,13) -177.8091 -DE/DX = 0.0 ! ! D93 D(11,9,10,14) -18.1239 -DE/DX = 0.0 ! ! D94 D(12,9,10,5) 79.5109 -DE/DX = 0.0 ! ! D95 D(12,9,10,8) 99.8869 -DE/DX = 0.0 ! ! D96 D(12,9,10,13) 35.7909 -DE/DX = 0.0 ! ! D97 D(12,9,10,14) -164.5239 -DE/DX = 0.0 ! ! D98 D(1,10,13,7) 23.5769 -DE/DX = 0.0 ! ! D99 D(1,10,13,15) 134.0513 -DE/DX = 0.0 ! ! D100 D(1,10,13,16) -79.5481 -DE/DX = 0.0 ! ! D101 D(4,10,13,7) 3.1916 -DE/DX = 0.0 ! ! D102 D(4,10,13,15) 113.666 -DE/DX = 0.0 ! ! D103 D(4,10,13,16) -99.9334 -DE/DX = 0.0 ! ! D104 D(9,10,13,7) 67.3088 -DE/DX = 0.0 ! ! D105 D(9,10,13,15) 177.7832 -DE/DX = 0.0 ! ! D106 D(9,10,13,16) -35.8162 -DE/DX = 0.0 ! ! D107 D(14,10,13,7) -92.3773 -DE/DX = 0.0 ! ! D108 D(14,10,13,15) 18.0971 -DE/DX = 0.0 ! ! D109 D(14,10,13,16) 164.4977 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.142126 0.352236 1.214289 2 6 0 -1.438493 0.335992 0.016460 3 1 0 -2.382291 -0.581823 1.691318 4 1 0 -2.873700 1.122181 1.375581 5 6 0 -1.072792 1.524919 -0.602344 6 1 0 -0.903792 -0.559658 -0.246890 7 1 0 -0.497149 1.485092 -1.510485 8 1 0 -1.741201 2.364234 -0.548994 9 6 0 -0.760978 1.079937 2.496976 10 6 0 -0.395672 2.269081 1.878389 11 1 0 -1.336225 1.119165 3.405333 12 1 0 -0.092470 0.240715 2.443022 13 6 0 0.307964 2.253297 0.680540 14 1 0 -0.930757 3.164476 2.141844 15 1 0 0.547442 3.187572 0.203592 16 1 0 1.040034 1.483814 0.519118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389301 0.000000 3 H 1.075966 2.130325 0.000000 4 H 1.074258 2.127234 1.801333 0.000000 5 C 2.412222 1.389318 3.378466 2.705117 0.000000 6 H 2.121336 1.075847 2.437847 3.056392 2.121407 7 H 3.378418 2.130287 4.251757 3.756206 1.075951 8 H 2.705188 2.127237 3.756227 2.555238 1.074276 9 C 2.020496 2.676835 2.457476 2.392260 3.146589 10 C 2.676832 2.879426 3.479843 2.776477 2.676996 11 H 2.457301 3.479695 2.631627 2.546317 4.036770 12 H 2.392344 2.776519 2.546548 3.106711 3.447385 13 C 3.146722 2.677157 4.036960 3.447534 2.020597 14 H 3.199448 3.574266 4.042855 2.921157 3.199827 15 H 4.036633 3.480009 5.000499 4.164566 2.457459 16 H 3.448169 2.777275 4.165718 4.022638 2.392362 6 7 8 9 10 6 H 0.000000 7 H 2.437834 0.000000 8 H 3.056414 1.801395 0.000000 9 C 3.199605 4.036522 3.447926 0.000000 10 C 3.574460 3.479857 2.776993 1.389303 0.000000 11 H 4.042793 5.000322 4.165442 1.075899 2.130377 12 H 2.921381 4.164428 4.022413 1.074294 2.127208 13 C 3.200186 2.457425 2.392308 2.412230 1.389314 14 H 4.424472 4.043248 2.921954 2.121379 1.075852 15 H 4.043605 2.632046 2.546008 3.378417 2.130266 16 H 2.922500 2.546021 3.106649 2.705306 2.127325 11 12 13 14 15 11 H 0.000000 12 H 1.801289 0.000000 13 C 3.378477 2.705028 0.000000 14 H 2.438054 3.056439 2.121341 0.000000 15 H 4.251782 3.756128 1.075964 2.437709 0.000000 16 H 3.756302 2.555243 1.074284 3.056449 1.801386 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 0.978020 1.205295 0.256957 2 6 0 1.412685 -0.001062 -0.277761 3 1 0 1.302759 2.124911 -0.197524 4 1 0 0.823583 1.276721 1.317655 5 6 0 0.976132 -1.206926 0.256577 6 1 0 1.804673 -0.001158 -1.279655 7 1 0 1.299163 -2.126844 -0.198475 8 1 0 0.821945 -1.278516 1.317318 9 6 0 -0.976022 1.206865 -0.256972 10 6 0 -1.412635 0.001234 0.277806 11 1 0 -1.299068 2.127061 0.197384 12 1 0 -0.821540 1.277911 -1.317724 13 6 0 -0.978211 -1.205364 -0.256603 14 1 0 -1.804354 0.001703 1.279811 15 1 0 -1.302769 -2.124719 0.198530 16 1 0 -0.824199 -1.277330 -1.317351 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909770 4.0330248 2.4715334 ********************************************************************** 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 -11.15038 Alpha occ. eigenvalues -- -11.15036 -1.10052 -1.03225 -0.95519 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74767 -0.65472 -0.63084 -0.60677 Alpha occ. eigenvalues -- -0.57218 -0.52886 -0.50793 -0.50750 -0.50299 Alpha occ. eigenvalues -- -0.47903 -0.33710 -0.28107 Alpha virt. eigenvalues -- 0.14411 0.20676 0.28008 0.28803 0.30975 Alpha virt. eigenvalues -- 0.32780 0.33091 0.34107 0.37761 0.38019 Alpha virt. eigenvalues -- 0.38454 0.38826 0.41862 0.53027 0.53981 Alpha virt. eigenvalues -- 0.57310 0.57350 0.87999 0.88840 0.89363 Alpha virt. eigenvalues -- 0.93604 0.97950 0.98267 1.06959 1.07129 Alpha virt. eigenvalues -- 1.07490 1.09165 1.12130 1.14700 1.20020 Alpha virt. eigenvalues -- 1.26121 1.28945 1.29573 1.31545 1.33181 Alpha virt. eigenvalues -- 1.34290 1.38375 1.40627 1.41955 1.43383 Alpha virt. eigenvalues -- 1.45978 1.48874 1.61256 1.62723 1.67663 Alpha virt. eigenvalues -- 1.77699 1.95833 2.00047 2.28223 2.30811 Alpha virt. eigenvalues -- 2.75424 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373086 0.438436 0.387643 0.397077 -0.112894 -0.042366 2 C 0.438436 5.303676 -0.044450 -0.049747 0.438483 0.407670 3 H 0.387643 -0.044450 0.471738 -0.024093 0.003385 -0.002375 4 H 0.397077 -0.049747 -0.024093 0.474455 0.000552 0.002275 5 C -0.112894 0.438483 0.003385 0.000552 5.373023 -0.042351 6 H -0.042366 0.407670 -0.002375 0.002275 -0.042351 0.468702 7 H 0.003386 -0.044461 -0.000062 -0.000042 0.387643 -0.002376 8 H 0.000550 -0.049751 -0.000042 0.001857 0.397083 0.002274 9 C 0.093354 -0.055801 -0.010538 -0.021009 -0.018443 0.000213 10 C -0.055800 -0.052587 0.001081 -0.006395 -0.055776 0.000010 11 H -0.010545 0.001081 -0.000291 -0.000562 0.000187 -0.000016 12 H -0.021000 -0.006391 -0.000561 0.000960 0.000461 0.000398 13 C -0.018436 -0.055748 0.000187 0.000461 0.093307 0.000217 14 H 0.000214 0.000010 -0.000016 0.000399 0.000217 0.000004 15 H 0.000187 0.001081 0.000000 -0.000011 -0.010536 -0.000016 16 H 0.000460 -0.006383 -0.000011 -0.000005 -0.020994 0.000397 7 8 9 10 11 12 1 C 0.003386 0.000550 0.093354 -0.055800 -0.010545 -0.021000 2 C -0.044461 -0.049751 -0.055801 -0.052587 0.001081 -0.006391 3 H -0.000062 -0.000042 -0.010538 0.001081 -0.000291 -0.000561 4 H -0.000042 0.001857 -0.021009 -0.006395 -0.000562 0.000960 5 C 0.387643 0.397083 -0.018443 -0.055776 0.000187 0.000461 6 H -0.002376 0.002274 0.000213 0.000010 -0.000016 0.000398 7 H 0.471752 -0.024090 0.000187 0.001082 0.000000 -0.000011 8 H -0.024090 0.474445 0.000460 -0.006389 -0.000011 -0.000005 9 C 0.000187 0.000460 5.373082 0.438446 0.387644 0.397075 10 C 0.001082 -0.006389 0.438446 5.303679 -0.044437 -0.049755 11 H 0.000000 -0.000011 0.387644 -0.044437 0.471703 -0.024094 12 H -0.000011 -0.000005 0.397075 -0.049755 -0.024094 0.474467 13 C -0.010537 -0.021001 -0.112892 0.438488 0.003384 0.000550 14 H -0.000016 0.000397 -0.042360 0.407667 -0.002374 0.002275 15 H -0.000291 -0.000563 0.003386 -0.044468 -0.000062 -0.000042 16 H -0.000563 0.000959 0.000550 -0.049733 -0.000042 0.001857 13 14 15 16 1 C -0.018436 0.000214 0.000187 0.000460 2 C -0.055748 0.000010 0.001081 -0.006383 3 H 0.000187 -0.000016 0.000000 -0.000011 4 H 0.000461 0.000399 -0.000011 -0.000005 5 C 0.093307 0.000217 -0.010536 -0.020994 6 H 0.000217 0.000004 -0.000016 0.000397 7 H -0.010537 -0.000016 -0.000291 -0.000563 8 H -0.021001 0.000397 -0.000563 0.000959 9 C -0.112892 -0.042360 0.003386 0.000550 10 C 0.438488 0.407667 -0.044468 -0.049733 11 H 0.003384 -0.002374 -0.000062 -0.000042 12 H 0.000550 0.002275 -0.000042 0.001857 13 C 5.372999 -0.042364 0.387643 0.397074 14 H -0.042364 0.468713 -0.002377 0.002274 15 H 0.387643 -0.002377 0.471762 -0.024092 16 H 0.397074 0.002274 -0.024092 0.474427 Mulliken atomic charges: 1 1 C -0.433351 2 C -0.225118 3 H 0.218407 4 H 0.223828 5 C -0.433346 6 H 0.207342 7 H 0.218400 8 H 0.223825 9 C -0.433354 10 C -0.225112 11 H 0.218435 12 H 0.223815 13 C -0.433333 14 H 0.207338 15 H 0.218399 16 H 0.223826 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008884 2 C -0.017776 5 C 0.008879 9 C 0.008896 10 C -0.017774 13 C 0.008891 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.9097 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3724 YY= -35.6415 ZZ= -36.8780 XY= 0.0077 XZ= -2.0252 YZ= 0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4084 YY= 3.3225 ZZ= 2.0859 XY= 0.0077 XZ= -2.0252 YZ= 0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0025 YYY= 0.0042 ZZZ= 0.0004 XYY= -0.0005 XXY= 0.0020 XXZ= -0.0016 XZZ= -0.0004 YZZ= -0.0023 YYZ= -0.0003 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6918 YYYY= -308.1673 ZZZZ= -86.5059 XXXY= 0.0529 XXXZ= -13.2402 YYYX= 0.0151 YYYZ= 0.0109 ZZZX= -2.6574 ZZZY= 0.0031 XXYY= -111.4732 XXZZ= -73.4732 YYZZ= -68.8327 XXYZ= 0.0035 YYXZ= -4.0191 ZZXY= 0.0025 N-N= 2.317542364633D+02 E-N=-1.001848832293D+03 KE= 2.312262008103D+02 1|1|UNPC-CHWS-LAP66|FTS|RHF|3-21G|C6H10|LL4310|27-Nov-2012|0||# opt=(c alcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Card Required ||0,1|C,-2.1421260926,0.3522363045,1.2142887014|C,-1.4384933929,0.3359 91832,0.016460046|H,-2.3822907099,-0.5818228339,1.6913176535|H,-2.8737 003507,1.1221808008,1.3755813337|C,-1.0727915541,1.5249186437,-0.60234 42685|H,-0.9037922855,-0.5596581516,-0.2468896676|H,-0.4971488327,1.48 50920149,-1.5104853307|H,-1.7412012256,2.364234421,-0.5489937562|C,-0. 7609782299,1.0799370149,2.496976468|C,-0.3956716877,2.2690814835,1.878 3889113|H,-1.3362250088,1.1191646863,3.4053328079|H,-0.0924702021,0.24 07145074,2.4430218965|C,0.3079635623,2.253296835,0.6805396724|H,-0.930 7574772,3.1644763019,2.1418438947|H,0.5474416747,3.1875715526,0.203591 8361|H,1.0400335029,1.483814157,0.5191184616||Version=EM64W-G09RevC.01 |State=1-A|HF=-231.6193223|RMSD=4.232e-009|RMSF=3.293e-005|Dipole=-0.0 000601,-0.0000664,0.0000884|Quadrupole=-0.8741939,1.2030523,-0.3288584 ,-1.4626246,-2.9131253,-1.6791604|PG=C01 [X(C6H10)]||@ AN AIRPLANE IS A COLLECTION OF SPARE PARTS FLYING IN CLOSE FORMATION. Job cpu time: 0 days 0 hours 1 minutes 6.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 27 12:44:47 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\ll4310\Desktop\Module 3 Third year labs\Chair and Boat\chair_guess_tsopt+freq.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.1421260926,0.3522363045,1.2142887014 C,0,-1.4384933929,0.335991832,0.016460046 H,0,-2.3822907099,-0.5818228339,1.6913176535 H,0,-2.8737003507,1.1221808008,1.3755813337 C,0,-1.0727915541,1.5249186437,-0.6023442685 H,0,-0.9037922855,-0.5596581516,-0.2468896676 H,0,-0.4971488327,1.4850920149,-1.5104853307 H,0,-1.7412012256,2.364234421,-0.5489937562 C,0,-0.7609782299,1.0799370149,2.496976468 C,0,-0.3956716877,2.2690814835,1.8783889113 H,0,-1.3362250088,1.1191646863,3.4053328079 H,0,-0.0924702021,0.2407145074,2.4430218965 C,0,0.3079635623,2.253296835,0.6805396724 H,0,-0.9307574772,3.1644763019,2.1418438947 H,0,0.5474416747,3.1875715526,0.2035918361 H,0,1.0400335029,1.483814157,0.5191184616 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0743 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0205 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.6768 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.4573 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.3923 calculate D2E/DX2 analytically ! ! R8 R(2,5) 1.3893 calculate D2E/DX2 analytically ! ! R9 R(2,6) 1.0758 calculate D2E/DX2 analytically ! ! R10 R(2,9) 2.6768 calculate D2E/DX2 analytically ! ! R11 R(2,10) 2.8794 calculate D2E/DX2 analytically ! ! R12 R(2,12) 2.7765 calculate D2E/DX2 analytically ! ! R13 R(2,13) 2.6772 calculate D2E/DX2 analytically ! ! R14 R(2,16) 2.7773 calculate D2E/DX2 analytically ! ! R15 R(3,9) 2.4575 calculate D2E/DX2 analytically ! ! R16 R(4,9) 2.3923 calculate D2E/DX2 analytically ! ! R17 R(4,10) 2.7765 calculate D2E/DX2 analytically ! ! R18 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R19 R(5,8) 1.0743 calculate D2E/DX2 analytically ! ! R20 R(5,10) 2.677 calculate D2E/DX2 analytically ! ! R21 R(5,13) 2.0206 calculate D2E/DX2 analytically ! ! R22 R(5,15) 2.4575 calculate D2E/DX2 analytically ! ! R23 R(5,16) 2.3924 calculate D2E/DX2 analytically ! ! R24 R(7,13) 2.4574 calculate D2E/DX2 analytically ! ! R25 R(8,10) 2.777 calculate D2E/DX2 analytically ! ! R26 R(8,13) 2.3923 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.3893 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.0759 calculate D2E/DX2 analytically ! ! R29 R(9,12) 1.0743 calculate D2E/DX2 analytically ! ! R30 R(10,13) 1.3893 calculate D2E/DX2 analytically ! ! R31 R(10,14) 1.0759 calculate D2E/DX2 analytically ! ! R32 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R33 R(13,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.0219 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8642 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 127.3231 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 113.8049 calculate D2E/DX2 analytically ! ! A5 A(3,1,10) 131.0929 calculate D2E/DX2 analytically ! ! A6 A(3,1,11) 87.067 calculate D2E/DX2 analytically ! ! A7 A(3,1,12) 85.5872 calculate D2E/DX2 analytically ! ! A8 A(4,1,11) 82.2864 calculate D2E/DX2 analytically ! ! A9 A(4,1,12) 122.6666 calculate D2E/DX2 analytically ! ! A10 A(10,1,11) 48.801 calculate D2E/DX2 analytically ! ! A11 A(10,1,12) 49.2305 calculate D2E/DX2 analytically ! ! A12 A(11,1,12) 43.5816 calculate D2E/DX2 analytically ! ! A13 A(1,2,5) 120.4858 calculate D2E/DX2 analytically ! ! A14 A(1,2,6) 118.1965 calculate D2E/DX2 analytically ! ! A15 A(1,2,13) 96.2089 calculate D2E/DX2 analytically ! ! A16 A(1,2,16) 106.9242 calculate D2E/DX2 analytically ! ! A17 A(5,2,6) 118.2018 calculate D2E/DX2 analytically ! ! A18 A(5,2,9) 96.2162 calculate D2E/DX2 analytically ! ! A19 A(5,2,12) 106.9191 calculate D2E/DX2 analytically ! ! A20 A(6,2,9) 109.415 calculate D2E/DX2 analytically ! ! A21 A(6,2,10) 122.4924 calculate D2E/DX2 analytically ! ! A22 A(6,2,12) 86.8139 calculate D2E/DX2 analytically ! ! A23 A(6,2,13) 109.4336 calculate D2E/DX2 analytically ! ! A24 A(6,2,16) 86.8373 calculate D2E/DX2 analytically ! ! A25 A(9,2,13) 53.5577 calculate D2E/DX2 analytically ! ! A26 A(9,2,16) 59.439 calculate D2E/DX2 analytically ! ! A27 A(10,2,12) 44.138 calculate D2E/DX2 analytically ! ! A28 A(10,2,16) 44.1351 calculate D2E/DX2 analytically ! ! A29 A(12,2,13) 59.4382 calculate D2E/DX2 analytically ! ! A30 A(12,2,16) 54.7858 calculate D2E/DX2 analytically ! ! A31 A(2,5,7) 119.0181 calculate D2E/DX2 analytically ! ! A32 A(2,5,8) 118.8618 calculate D2E/DX2 analytically ! ! A33 A(2,5,15) 127.3341 calculate D2E/DX2 analytically ! ! A34 A(7,5,8) 113.8107 calculate D2E/DX2 analytically ! ! A35 A(7,5,10) 131.0806 calculate D2E/DX2 analytically ! ! A36 A(7,5,15) 87.0831 calculate D2E/DX2 analytically ! ! A37 A(7,5,16) 85.5566 calculate D2E/DX2 analytically ! ! A38 A(8,5,15) 82.2609 calculate D2E/DX2 analytically ! ! A39 A(8,5,16) 122.659 calculate D2E/DX2 analytically ! ! A40 A(10,5,15) 48.795 calculate D2E/DX2 analytically ! ! A41 A(10,5,16) 49.2311 calculate D2E/DX2 analytically ! ! A42 A(15,5,16) 43.5823 calculate D2E/DX2 analytically ! ! A43 A(2,9,3) 48.7983 calculate D2E/DX2 analytically ! ! A44 A(2,9,4) 49.2317 calculate D2E/DX2 analytically ! ! A45 A(2,9,11) 131.084 calculate D2E/DX2 analytically ! ! A46 A(3,9,4) 43.5817 calculate D2E/DX2 analytically ! ! A47 A(3,9,10) 127.3216 calculate D2E/DX2 analytically ! ! A48 A(3,9,11) 87.0593 calculate D2E/DX2 analytically ! ! A49 A(3,9,12) 82.2898 calculate D2E/DX2 analytically ! ! A50 A(4,9,11) 85.5798 calculate D2E/DX2 analytically ! ! A51 A(4,9,12) 122.671 calculate D2E/DX2 analytically ! ! A52 A(10,9,11) 119.0317 calculate D2E/DX2 analytically ! ! A53 A(10,9,12) 118.8589 calculate D2E/DX2 analytically ! ! A54 A(11,9,12) 113.8031 calculate D2E/DX2 analytically ! ! A55 A(1,10,5) 53.5593 calculate D2E/DX2 analytically ! ! A56 A(1,10,8) 59.4398 calculate D2E/DX2 analytically ! ! A57 A(1,10,13) 96.2228 calculate D2E/DX2 analytically ! ! A58 A(1,10,14) 109.4044 calculate D2E/DX2 analytically ! ! A59 A(2,10,4) 44.1389 calculate D2E/DX2 analytically ! ! A60 A(2,10,8) 44.1352 calculate D2E/DX2 analytically ! ! A61 A(2,10,14) 122.4769 calculate D2E/DX2 analytically ! ! A62 A(4,10,5) 59.4428 calculate D2E/DX2 analytically ! ! A63 A(4,10,8) 54.7891 calculate D2E/DX2 analytically ! ! A64 A(4,10,13) 106.9292 calculate D2E/DX2 analytically ! ! A65 A(4,10,14) 86.8035 calculate D2E/DX2 analytically ! ! A66 A(5,10,9) 96.2095 calculate D2E/DX2 analytically ! ! A67 A(5,10,14) 109.4195 calculate D2E/DX2 analytically ! ! A68 A(8,10,9) 106.9251 calculate D2E/DX2 analytically ! ! A69 A(8,10,14) 86.8213 calculate D2E/DX2 analytically ! ! A70 A(9,10,13) 120.4865 calculate D2E/DX2 analytically ! ! A71 A(9,10,14) 118.2 calculate D2E/DX2 analytically ! ! A72 A(13,10,14) 118.1956 calculate D2E/DX2 analytically ! ! A73 A(2,13,7) 48.7938 calculate D2E/DX2 analytically ! ! A74 A(2,13,8) 49.2272 calculate D2E/DX2 analytically ! ! A75 A(2,13,15) 131.0792 calculate D2E/DX2 analytically ! ! A76 A(7,13,8) 43.5833 calculate D2E/DX2 analytically ! ! A77 A(7,13,10) 127.3256 calculate D2E/DX2 analytically ! ! A78 A(7,13,15) 87.0846 calculate D2E/DX2 analytically ! ! A79 A(7,13,16) 82.2632 calculate D2E/DX2 analytically ! ! A80 A(8,13,15) 85.5584 calculate D2E/DX2 analytically ! ! A81 A(8,13,16) 122.6628 calculate D2E/DX2 analytically ! ! A82 A(10,13,15) 119.0154 calculate D2E/DX2 analytically ! ! A83 A(10,13,16) 118.8696 calculate D2E/DX2 analytically ! ! A84 A(15,13,16) 113.8081 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -177.8056 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -18.1125 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,13) -134.093 calculate D2E/DX2 analytically ! ! D4 D(3,1,2,16) -113.7191 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,5) 35.7986 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,6) -164.5084 calculate D2E/DX2 analytically ! ! D7 D(4,1,2,13) 79.5111 calculate D2E/DX2 analytically ! ! D8 D(4,1,2,16) 99.885 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,5) -67.3536 calculate D2E/DX2 analytically ! ! D10 D(11,1,2,6) 92.3395 calculate D2E/DX2 analytically ! ! D11 D(11,1,2,13) -23.641 calculate D2E/DX2 analytically ! ! D12 D(11,1,2,16) -3.2672 calculate D2E/DX2 analytically ! ! D13 D(3,1,10,5) 146.144 calculate D2E/DX2 analytically ! ! D14 D(3,1,10,8) 172.4402 calculate D2E/DX2 analytically ! ! D15 D(3,1,10,13) 123.5618 calculate D2E/DX2 analytically ! ! D16 D(3,1,10,14) -113.5969 calculate D2E/DX2 analytically ! ! D17 D(11,1,10,5) 177.5273 calculate D2E/DX2 analytically ! ! D18 D(11,1,10,8) -156.1765 calculate D2E/DX2 analytically ! ! D19 D(11,1,10,13) 154.9451 calculate D2E/DX2 analytically ! ! D20 D(11,1,10,14) -82.2136 calculate D2E/DX2 analytically ! ! D21 D(12,1,10,5) 118.6182 calculate D2E/DX2 analytically ! ! D22 D(12,1,10,8) 144.9144 calculate D2E/DX2 analytically ! ! D23 D(12,1,10,13) 96.036 calculate D2E/DX2 analytically ! ! D24 D(12,1,10,14) -141.1227 calculate D2E/DX2 analytically ! ! D25 D(1,2,5,7) 177.7821 calculate D2E/DX2 analytically ! ! D26 D(1,2,5,8) -35.8211 calculate D2E/DX2 analytically ! ! D27 D(1,2,5,15) 67.2998 calculate D2E/DX2 analytically ! ! D28 D(6,2,5,7) 18.0901 calculate D2E/DX2 analytically ! ! D29 D(6,2,5,8) 164.4869 calculate D2E/DX2 analytically ! ! D30 D(6,2,5,15) -92.3922 calculate D2E/DX2 analytically ! ! D31 D(9,2,5,7) 134.055 calculate D2E/DX2 analytically ! ! D32 D(9,2,5,8) -79.5482 calculate D2E/DX2 analytically ! ! D33 D(9,2,5,15) 23.5727 calculate D2E/DX2 analytically ! ! D34 D(12,2,5,7) 113.6678 calculate D2E/DX2 analytically ! ! D35 D(12,2,5,8) -99.9354 calculate D2E/DX2 analytically ! ! D36 D(12,2,5,15) 3.1855 calculate D2E/DX2 analytically ! ! D37 D(5,2,9,3) 154.9539 calculate D2E/DX2 analytically ! ! D38 D(5,2,9,4) 96.044 calculate D2E/DX2 analytically ! ! D39 D(5,2,9,11) 123.5775 calculate D2E/DX2 analytically ! ! D40 D(6,2,9,3) -82.1974 calculate D2E/DX2 analytically ! ! D41 D(6,2,9,4) -141.1072 calculate D2E/DX2 analytically ! ! D42 D(6,2,9,11) -113.5737 calculate D2E/DX2 analytically ! ! D43 D(13,2,9,3) 177.5333 calculate D2E/DX2 analytically ! ! D44 D(13,2,9,4) 118.6234 calculate D2E/DX2 analytically ! ! D45 D(13,2,9,11) 146.157 calculate D2E/DX2 analytically ! ! D46 D(16,2,9,3) -156.1728 calculate D2E/DX2 analytically ! ! D47 D(16,2,9,4) 144.9173 calculate D2E/DX2 analytically ! ! D48 D(16,2,9,11) 172.4509 calculate D2E/DX2 analytically ! ! D49 D(6,2,10,4) -138.6399 calculate D2E/DX2 analytically ! ! D50 D(6,2,10,8) 138.6493 calculate D2E/DX2 analytically ! ! D51 D(6,2,10,14) -179.9764 calculate D2E/DX2 analytically ! ! D52 D(12,2,10,4) -97.3138 calculate D2E/DX2 analytically ! ! D53 D(12,2,10,8) 179.9754 calculate D2E/DX2 analytically ! ! D54 D(12,2,10,14) -138.6503 calculate D2E/DX2 analytically ! ! D55 D(16,2,10,4) 179.9802 calculate D2E/DX2 analytically ! ! D56 D(16,2,10,8) 97.2694 calculate D2E/DX2 analytically ! ! D57 D(16,2,10,14) 138.6437 calculate D2E/DX2 analytically ! ! D58 D(9,2,12,1) 51.6891 calculate D2E/DX2 analytically ! ! D59 D(1,2,13,7) -154.9698 calculate D2E/DX2 analytically ! ! D60 D(1,2,13,8) -96.0531 calculate D2E/DX2 analytically ! ! D61 D(1,2,13,15) -123.507 calculate D2E/DX2 analytically ! ! D62 D(6,2,13,7) 82.1843 calculate D2E/DX2 analytically ! ! D63 D(6,2,13,8) 141.1009 calculate D2E/DX2 analytically ! ! D64 D(6,2,13,15) 113.647 calculate D2E/DX2 analytically ! ! D65 D(9,2,13,7) -177.5827 calculate D2E/DX2 analytically ! ! D66 D(9,2,13,8) -118.666 calculate D2E/DX2 analytically ! ! D67 D(9,2,13,15) -146.1199 calculate D2E/DX2 analytically ! ! D68 D(12,2,13,7) 156.116 calculate D2E/DX2 analytically ! ! D69 D(12,2,13,8) -144.9673 calculate D2E/DX2 analytically ! ! D70 D(12,2,13,15) -172.4212 calculate D2E/DX2 analytically ! ! D71 D(1,4,9,10) 116.3198 calculate D2E/DX2 analytically ! ! D72 D(7,5,10,1) -146.1266 calculate D2E/DX2 analytically ! ! D73 D(7,5,10,4) -172.4253 calculate D2E/DX2 analytically ! ! D74 D(7,5,10,9) -123.5113 calculate D2E/DX2 analytically ! ! D75 D(7,5,10,14) 113.6437 calculate D2E/DX2 analytically ! ! D76 D(15,5,10,1) -177.5835 calculate D2E/DX2 analytically ! ! D77 D(15,5,10,4) 156.1178 calculate D2E/DX2 analytically ! ! D78 D(15,5,10,9) -154.9681 calculate D2E/DX2 analytically ! ! D79 D(15,5,10,14) 82.1868 calculate D2E/DX2 analytically ! ! D80 D(16,5,10,1) -118.6708 calculate D2E/DX2 analytically ! ! D81 D(16,5,10,4) -144.9695 calculate D2E/DX2 analytically ! ! D82 D(16,5,10,9) -96.0555 calculate D2E/DX2 analytically ! ! D83 D(16,5,10,14) 141.0995 calculate D2E/DX2 analytically ! ! D84 D(13,5,16,2) 116.2767 calculate D2E/DX2 analytically ! ! D85 D(5,8,10,13) 51.7283 calculate D2E/DX2 analytically ! ! D86 D(3,9,10,5) -23.6403 calculate D2E/DX2 analytically ! ! D87 D(3,9,10,8) -3.2644 calculate D2E/DX2 analytically ! ! D88 D(3,9,10,13) -67.3603 calculate D2E/DX2 analytically ! ! D89 D(3,9,10,14) 92.3249 calculate D2E/DX2 analytically ! ! D90 D(11,9,10,5) -134.0892 calculate D2E/DX2 analytically ! ! D91 D(11,9,10,8) -113.7132 calculate D2E/DX2 analytically ! ! D92 D(11,9,10,13) -177.8091 calculate D2E/DX2 analytically ! ! D93 D(11,9,10,14) -18.1239 calculate D2E/DX2 analytically ! ! D94 D(12,9,10,5) 79.5109 calculate D2E/DX2 analytically ! ! D95 D(12,9,10,8) 99.8869 calculate D2E/DX2 analytically ! ! D96 D(12,9,10,13) 35.7909 calculate D2E/DX2 analytically ! ! D97 D(12,9,10,14) -164.5239 calculate D2E/DX2 analytically ! ! D98 D(1,10,13,7) 23.5769 calculate D2E/DX2 analytically ! ! D99 D(1,10,13,15) 134.0513 calculate D2E/DX2 analytically ! ! D100 D(1,10,13,16) -79.5481 calculate D2E/DX2 analytically ! ! D101 D(4,10,13,7) 3.1916 calculate D2E/DX2 analytically ! ! D102 D(4,10,13,15) 113.666 calculate D2E/DX2 analytically ! ! D103 D(4,10,13,16) -99.9334 calculate D2E/DX2 analytically ! ! D104 D(9,10,13,7) 67.3088 calculate D2E/DX2 analytically ! ! D105 D(9,10,13,15) 177.7832 calculate D2E/DX2 analytically ! ! D106 D(9,10,13,16) -35.8162 calculate D2E/DX2 analytically ! ! D107 D(14,10,13,7) -92.3773 calculate D2E/DX2 analytically ! ! D108 D(14,10,13,15) 18.0971 calculate D2E/DX2 analytically ! ! D109 D(14,10,13,16) 164.4977 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 -2.142126 0.352236 1.214289 2 6 0 -1.438493 0.335992 0.016460 3 1 0 -2.382291 -0.581823 1.691318 4 1 0 -2.873700 1.122181 1.375581 5 6 0 -1.072792 1.524919 -0.602344 6 1 0 -0.903792 -0.559658 -0.246890 7 1 0 -0.497149 1.485092 -1.510485 8 1 0 -1.741201 2.364234 -0.548994 9 6 0 -0.760978 1.079937 2.496976 10 6 0 -0.395672 2.269081 1.878389 11 1 0 -1.336225 1.119165 3.405333 12 1 0 -0.092470 0.240715 2.443022 13 6 0 0.307964 2.253297 0.680540 14 1 0 -0.930757 3.164476 2.141844 15 1 0 0.547442 3.187572 0.203592 16 1 0 1.040034 1.483814 0.519118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389301 0.000000 3 H 1.075966 2.130325 0.000000 4 H 1.074258 2.127234 1.801333 0.000000 5 C 2.412222 1.389318 3.378466 2.705117 0.000000 6 H 2.121336 1.075847 2.437847 3.056392 2.121407 7 H 3.378418 2.130287 4.251757 3.756206 1.075951 8 H 2.705188 2.127237 3.756227 2.555238 1.074276 9 C 2.020496 2.676835 2.457476 2.392260 3.146589 10 C 2.676832 2.879426 3.479843 2.776477 2.676996 11 H 2.457301 3.479695 2.631627 2.546317 4.036770 12 H 2.392344 2.776519 2.546548 3.106711 3.447385 13 C 3.146722 2.677157 4.036960 3.447534 2.020597 14 H 3.199448 3.574266 4.042855 2.921157 3.199827 15 H 4.036633 3.480009 5.000499 4.164566 2.457459 16 H 3.448169 2.777275 4.165718 4.022638 2.392362 6 7 8 9 10 6 H 0.000000 7 H 2.437834 0.000000 8 H 3.056414 1.801395 0.000000 9 C 3.199605 4.036522 3.447926 0.000000 10 C 3.574460 3.479857 2.776993 1.389303 0.000000 11 H 4.042793 5.000322 4.165442 1.075899 2.130377 12 H 2.921381 4.164428 4.022413 1.074294 2.127208 13 C 3.200186 2.457425 2.392308 2.412230 1.389314 14 H 4.424472 4.043248 2.921954 2.121379 1.075852 15 H 4.043605 2.632046 2.546008 3.378417 2.130266 16 H 2.922500 2.546021 3.106649 2.705306 2.127325 11 12 13 14 15 11 H 0.000000 12 H 1.801289 0.000000 13 C 3.378477 2.705028 0.000000 14 H 2.438054 3.056439 2.121341 0.000000 15 H 4.251782 3.756128 1.075964 2.437709 0.000000 16 H 3.756302 2.555243 1.074284 3.056449 1.801386 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 0.978020 1.205295 0.256957 2 6 0 1.412685 -0.001062 -0.277761 3 1 0 1.302759 2.124911 -0.197524 4 1 0 0.823583 1.276721 1.317655 5 6 0 0.976132 -1.206926 0.256577 6 1 0 1.804673 -0.001158 -1.279655 7 1 0 1.299163 -2.126844 -0.198475 8 1 0 0.821945 -1.278516 1.317318 9 6 0 -0.976022 1.206865 -0.256972 10 6 0 -1.412635 0.001234 0.277806 11 1 0 -1.299068 2.127061 0.197384 12 1 0 -0.821540 1.277911 -1.317724 13 6 0 -0.978211 -1.205364 -0.256603 14 1 0 -1.804354 0.001703 1.279811 15 1 0 -1.302769 -2.124719 0.198530 16 1 0 -0.824199 -1.277330 -1.317351 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909770 4.0330248 2.4715334 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7542364633 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\ll4310\Desktop\Module 3 Third year labs\Chair and Boat\chair_guess_tsopt+freq.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322342 A.U. after 1 cycles Convg = 0.1622D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+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= 7.12D-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= 4.66D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.31D-10 5.51D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.97D-11 1.49D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.04D-12 4.45D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.93D-14 7.98D-08. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-03 1.73D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.82D-05 2.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D-07 9.29D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 6.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.13D-12 5.57D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-14 2.88D-08. Inverted reduced A of dimension 298 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15038 Alpha occ. eigenvalues -- -11.15036 -1.10052 -1.03225 -0.95519 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74767 -0.65472 -0.63084 -0.60677 Alpha occ. eigenvalues -- -0.57218 -0.52886 -0.50793 -0.50750 -0.50299 Alpha occ. eigenvalues -- -0.47903 -0.33710 -0.28107 Alpha virt. eigenvalues -- 0.14411 0.20676 0.28008 0.28803 0.30975 Alpha virt. eigenvalues -- 0.32780 0.33091 0.34107 0.37761 0.38019 Alpha virt. eigenvalues -- 0.38454 0.38826 0.41862 0.53027 0.53981 Alpha virt. eigenvalues -- 0.57310 0.57350 0.87999 0.88840 0.89363 Alpha virt. eigenvalues -- 0.93604 0.97950 0.98267 1.06959 1.07129 Alpha virt. eigenvalues -- 1.07490 1.09165 1.12130 1.14700 1.20020 Alpha virt. eigenvalues -- 1.26121 1.28945 1.29573 1.31545 1.33181 Alpha virt. eigenvalues -- 1.34290 1.38375 1.40627 1.41955 1.43383 Alpha virt. eigenvalues -- 1.45978 1.48874 1.61256 1.62723 1.67663 Alpha virt. eigenvalues -- 1.77699 1.95833 2.00047 2.28223 2.30811 Alpha virt. eigenvalues -- 2.75424 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373086 0.438436 0.387643 0.397077 -0.112894 -0.042366 2 C 0.438436 5.303676 -0.044450 -0.049747 0.438483 0.407670 3 H 0.387643 -0.044450 0.471738 -0.024093 0.003385 -0.002375 4 H 0.397077 -0.049747 -0.024093 0.474455 0.000552 0.002275 5 C -0.112894 0.438483 0.003385 0.000552 5.373023 -0.042351 6 H -0.042366 0.407670 -0.002375 0.002275 -0.042351 0.468702 7 H 0.003386 -0.044461 -0.000062 -0.000042 0.387643 -0.002376 8 H 0.000550 -0.049751 -0.000042 0.001857 0.397083 0.002274 9 C 0.093354 -0.055801 -0.010538 -0.021009 -0.018443 0.000213 10 C -0.055800 -0.052587 0.001081 -0.006395 -0.055776 0.000010 11 H -0.010545 0.001081 -0.000291 -0.000562 0.000187 -0.000016 12 H -0.021000 -0.006391 -0.000561 0.000960 0.000461 0.000398 13 C -0.018436 -0.055748 0.000187 0.000461 0.093307 0.000217 14 H 0.000214 0.000010 -0.000016 0.000399 0.000217 0.000004 15 H 0.000187 0.001081 0.000000 -0.000011 -0.010536 -0.000016 16 H 0.000460 -0.006383 -0.000011 -0.000005 -0.020994 0.000397 7 8 9 10 11 12 1 C 0.003386 0.000550 0.093354 -0.055800 -0.010545 -0.021000 2 C -0.044461 -0.049751 -0.055801 -0.052587 0.001081 -0.006391 3 H -0.000062 -0.000042 -0.010538 0.001081 -0.000291 -0.000561 4 H -0.000042 0.001857 -0.021009 -0.006395 -0.000562 0.000960 5 C 0.387643 0.397083 -0.018443 -0.055776 0.000187 0.000461 6 H -0.002376 0.002274 0.000213 0.000010 -0.000016 0.000398 7 H 0.471752 -0.024090 0.000187 0.001082 0.000000 -0.000011 8 H -0.024090 0.474445 0.000460 -0.006389 -0.000011 -0.000005 9 C 0.000187 0.000460 5.373082 0.438446 0.387644 0.397075 10 C 0.001082 -0.006389 0.438446 5.303679 -0.044437 -0.049755 11 H 0.000000 -0.000011 0.387644 -0.044437 0.471703 -0.024094 12 H -0.000011 -0.000005 0.397075 -0.049755 -0.024094 0.474467 13 C -0.010537 -0.021001 -0.112892 0.438488 0.003384 0.000550 14 H -0.000016 0.000397 -0.042360 0.407667 -0.002374 0.002275 15 H -0.000291 -0.000563 0.003386 -0.044468 -0.000062 -0.000042 16 H -0.000563 0.000959 0.000550 -0.049733 -0.000042 0.001857 13 14 15 16 1 C -0.018436 0.000214 0.000187 0.000460 2 C -0.055748 0.000010 0.001081 -0.006383 3 H 0.000187 -0.000016 0.000000 -0.000011 4 H 0.000461 0.000399 -0.000011 -0.000005 5 C 0.093307 0.000217 -0.010536 -0.020994 6 H 0.000217 0.000004 -0.000016 0.000397 7 H -0.010537 -0.000016 -0.000291 -0.000563 8 H -0.021001 0.000397 -0.000563 0.000959 9 C -0.112892 -0.042360 0.003386 0.000550 10 C 0.438488 0.407667 -0.044468 -0.049733 11 H 0.003384 -0.002374 -0.000062 -0.000042 12 H 0.000550 0.002275 -0.000042 0.001857 13 C 5.372999 -0.042364 0.387643 0.397074 14 H -0.042364 0.468713 -0.002377 0.002274 15 H 0.387643 -0.002377 0.471762 -0.024092 16 H 0.397074 0.002274 -0.024092 0.474427 Mulliken atomic charges: 1 1 C -0.433351 2 C -0.225118 3 H 0.218407 4 H 0.223828 5 C -0.433346 6 H 0.207342 7 H 0.218400 8 H 0.223825 9 C -0.433354 10 C -0.225112 11 H 0.218435 12 H 0.223815 13 C -0.433333 14 H 0.207338 15 H 0.218399 16 H 0.223826 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008884 2 C -0.017776 5 C 0.008879 9 C 0.008896 10 C -0.017774 13 C 0.008891 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084219 2 C -0.212415 3 H 0.018028 4 H -0.009762 5 C 0.084161 6 H 0.027485 7 H 0.018028 8 H -0.009748 9 C 0.084136 10 C -0.212418 11 H 0.018066 12 H -0.009759 13 C 0.084210 14 H 0.027487 15 H 0.018017 16 H -0.009737 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092485 2 C -0.184929 3 H 0.000000 4 H 0.000000 5 C 0.092441 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.092443 10 C -0.184930 11 H 0.000000 12 H 0.000000 13 C 0.092491 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9097 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3724 YY= -35.6415 ZZ= -36.8780 XY= 0.0077 XZ= -2.0252 YZ= 0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4084 YY= 3.3225 ZZ= 2.0859 XY= 0.0077 XZ= -2.0252 YZ= 0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0025 YYY= 0.0042 ZZZ= 0.0004 XYY= -0.0005 XXY= 0.0020 XXZ= -0.0016 XZZ= -0.0004 YZZ= -0.0023 YYZ= -0.0003 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6918 YYYY= -308.1673 ZZZZ= -86.5059 XXXY= 0.0529 XXXZ= -13.2402 YYYX= 0.0151 YYYZ= 0.0109 ZZZX= -2.6574 ZZZY= 0.0031 XXYY= -111.4732 XXZZ= -73.4732 YYZZ= -68.8327 XXYZ= 0.0035 YYXZ= -4.0191 ZZXY= 0.0025 N-N= 2.317542364633D+02 E-N=-1.001848831828D+03 KE= 2.312262006644D+02 Exact polarizability: 64.171 0.008 70.938 -5.805 0.005 49.765 Approx polarizability: 63.880 0.007 69.190 -7.404 0.006 45.877 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 --- -817.9979 -0.0008 0.0003 0.0004 3.0046 4.1827 Low frequencies --- 5.3775 209.6003 395.8443 ****** 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 -- -817.9979 209.6003 395.8443 Red. masses -- 9.8877 2.2187 6.7617 Frc consts -- 3.8981 0.0574 0.6242 IR Inten -- 5.8719 1.5729 0.0000 Raman Activ -- 0.0000 0.0000 16.9006 Depolar (P) -- 0.5866 0.4166 0.3840 Depolar (U) -- 0.7394 0.5882 0.5549 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 2 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 3 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 0.01 0.02 4 1 -0.20 -0.04 -0.05 -0.16 -0.20 0.15 0.16 -0.02 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 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 11 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 12 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 13 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 14 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.04 15 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.25 -0.01 -0.02 16 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 4 5 6 A A A Frequencies -- 419.1597 422.1334 497.1391 Red. masses -- 4.3755 1.9980 1.8037 Frc consts -- 0.4529 0.2098 0.2626 IR Inten -- 0.0002 6.3408 0.0000 Raman Activ -- 17.2169 0.0005 3.8768 Depolar (P) -- 0.7500 0.7492 0.5424 Depolar (U) -- 0.8571 0.8566 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 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 3 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 4 1 0.25 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 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 -0.26 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 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 11 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 12 1 0.25 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 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 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 528.0967 574.8028 876.0717 Red. masses -- 1.5774 2.6380 1.6027 Frc consts -- 0.2592 0.5135 0.7247 IR Inten -- 1.2930 0.0000 171.7652 Raman Activ -- 0.0000 36.2325 0.0003 Depolar (P) -- 0.7053 0.7495 0.7207 Depolar (U) -- 0.8272 0.8568 0.8377 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 2 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.15 0.00 0.02 3 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.36 0.03 -0.11 4 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.14 0.03 0.03 5 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 6 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.33 0.00 -0.18 7 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.36 -0.03 -0.12 8 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.14 -0.03 0.03 9 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 10 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.15 0.00 0.01 11 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.36 -0.03 -0.11 12 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.14 -0.03 0.03 13 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 14 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.33 0.00 -0.18 15 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.36 0.03 -0.11 16 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.14 0.03 0.03 10 11 12 A A A Frequencies -- 876.5711 904.9881 909.5114 Red. masses -- 1.3909 1.1815 1.1448 Frc consts -- 0.6297 0.5701 0.5579 IR Inten -- 0.0061 30.2752 0.0019 Raman Activ -- 9.7524 0.0001 0.7444 Depolar (P) -- 0.7221 0.7396 0.7500 Depolar (U) -- 0.8387 0.8503 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 6 -0.11 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 3 1 0.31 0.02 0.16 -0.42 0.02 -0.16 -0.21 -0.11 -0.26 4 1 -0.13 -0.06 -0.04 -0.18 0.03 -0.05 0.29 0.20 0.07 5 6 0.01 -0.04 -0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 6 1 0.41 0.00 0.16 0.00 0.11 0.00 0.00 0.06 0.00 7 1 0.30 -0.02 0.16 0.42 0.02 0.17 0.21 -0.11 0.26 8 1 -0.14 0.06 -0.04 0.18 0.03 0.05 -0.29 0.20 -0.07 9 6 -0.01 0.04 0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 10 6 0.11 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 11 1 -0.31 0.02 -0.16 0.42 0.02 0.17 -0.20 0.11 -0.25 12 1 0.14 -0.06 0.04 0.18 0.03 0.05 0.29 -0.20 0.07 13 6 -0.01 -0.04 0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 14 1 -0.42 0.00 -0.16 0.00 0.11 0.00 0.00 -0.06 0.00 15 1 -0.31 -0.02 -0.16 -0.42 0.02 -0.17 0.20 0.11 0.25 16 1 0.14 0.06 0.04 -0.18 0.03 -0.05 -0.29 -0.19 -0.07 13 14 15 A A A Frequencies -- 1019.0597 1087.0228 1097.0335 Red. masses -- 1.2974 1.9466 1.2734 Frc consts -- 0.7938 1.3552 0.9029 IR Inten -- 3.4606 0.0000 38.4235 Raman Activ -- 0.0000 36.4394 0.0000 Depolar (P) -- 0.1711 0.1282 0.2643 Depolar (U) -- 0.2923 0.2272 0.4181 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 2 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 3 1 -0.01 -0.15 -0.23 0.14 0.22 0.28 -0.12 -0.14 -0.20 4 1 0.24 0.29 0.10 0.02 -0.09 0.01 0.24 0.08 0.05 5 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 6 1 0.00 0.20 0.00 -0.33 0.00 -0.19 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 0.02 0.09 0.01 0.25 -0.08 0.05 9 6 0.00 -0.01 -0.08 0.03 0.12 0.02 -0.01 0.06 0.02 10 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 11 1 0.01 -0.15 0.23 -0.14 0.22 -0.28 -0.11 0.14 -0.20 12 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 0.24 -0.08 0.05 13 6 0.00 -0.01 0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 14 1 0.00 0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 15 1 -0.01 -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 0.25 0.08 0.05 16 17 18 A A A Frequencies -- 1107.3288 1135.2561 1137.2911 Red. masses -- 1.0524 1.7028 1.0263 Frc consts -- 0.7603 1.2930 0.7821 IR Inten -- 0.0003 4.3082 2.7710 Raman Activ -- 3.5708 0.0000 0.0000 Depolar (P) -- 0.7500 0.7347 0.6817 Depolar (U) -- 0.8571 0.8471 0.8107 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 -0.02 -0.01 -0.01 2 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 3 1 -0.26 0.16 0.10 0.31 -0.26 -0.09 0.24 -0.12 -0.06 4 1 0.23 -0.25 0.02 -0.03 0.02 -0.04 -0.35 0.18 -0.08 5 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 6 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 7 1 0.26 0.16 -0.10 0.32 0.27 -0.10 -0.23 -0.12 0.05 8 1 -0.23 -0.25 -0.02 -0.05 -0.02 -0.04 0.35 0.18 0.08 9 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 10 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 11 1 -0.26 -0.16 0.10 0.32 0.27 -0.10 -0.23 -0.12 0.05 12 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 13 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 14 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 15 1 0.26 -0.16 -0.10 0.31 -0.26 -0.09 0.24 -0.12 -0.06 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 -- 1164.8212 1222.0461 1247.3233 Red. masses -- 1.2578 1.1709 1.2331 Frc consts -- 1.0055 1.0302 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9865 12.6278 7.7032 Depolar (P) -- 0.6644 0.0866 0.7500 Depolar (U) -- 0.7983 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 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 3 1 0.40 -0.20 0.00 -0.03 0.02 0.01 0.34 -0.07 0.09 4 1 0.16 -0.01 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 5 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 6 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 7 1 0.40 0.20 0.00 -0.04 -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 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 11 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 0.34 0.06 0.09 12 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 13 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 14 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 15 1 -0.40 0.20 0.00 0.03 -0.02 -0.01 -0.34 0.07 -0.09 16 1 -0.16 0.00 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 22 23 24 A A A Frequencies -- 1267.1651 1367.6680 1391.5697 Red. masses -- 1.3421 1.4596 1.8724 Frc consts -- 1.2697 1.6086 2.1363 IR Inten -- 6.1877 2.9410 0.0000 Raman Activ -- 0.0000 0.0000 23.9042 Depolar (P) -- 0.6120 0.3965 0.2109 Depolar (U) -- 0.7593 0.5678 0.3483 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 2 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 3 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 4 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 5 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 6 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 7 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 8 1 -0.40 -0.08 -0.06 -0.20 -0.19 0.02 0.19 0.39 -0.03 9 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 10 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 11 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 12 1 -0.40 -0.08 -0.07 -0.19 -0.19 0.02 -0.19 -0.39 0.03 13 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 15 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 16 1 -0.40 0.08 -0.06 0.20 -0.19 -0.02 -0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.6912 1414.3983 1575.0885 Red. masses -- 1.3659 1.9628 1.4011 Frc consts -- 1.6038 2.3135 2.0480 IR Inten -- 0.0000 1.1663 4.9115 Raman Activ -- 26.1197 0.0009 0.0000 Depolar (P) -- 0.7500 0.7485 0.7439 Depolar (U) -- 0.8571 0.8561 0.8532 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 2 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 3 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 4 1 0.07 -0.19 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 5 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 6 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 7 1 0.05 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 8 1 -0.07 -0.20 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 9 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 10 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 11 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 12 1 0.07 0.19 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 13 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 14 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 15 1 0.05 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 -- 1605.9055 1677.7075 1679.5020 Red. masses -- 1.2447 1.4313 1.2229 Frc consts -- 1.8913 2.3736 2.0324 IR Inten -- 0.0000 0.1991 11.5569 Raman Activ -- 18.3368 0.0003 0.0001 Depolar (P) -- 0.7500 0.7453 0.7448 Depolar (U) -- 0.8571 0.8541 0.8538 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 2 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 3 1 -0.07 0.19 0.29 0.01 0.08 0.29 0.07 -0.15 -0.32 4 1 0.08 0.26 -0.01 0.11 0.34 -0.03 -0.07 -0.33 0.05 5 6 0.00 0.00 0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 6 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 7 1 0.07 0.19 -0.29 -0.01 0.08 -0.29 0.07 0.15 -0.32 8 1 -0.08 0.26 0.02 -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 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 11 1 -0.07 -0.19 0.29 -0.01 0.08 -0.29 0.07 0.15 -0.32 12 1 0.08 -0.26 -0.01 -0.11 0.34 0.03 -0.07 0.32 0.04 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 -- 1680.7253 1731.8760 3299.3880 Red. masses -- 1.2184 2.5126 1.0603 Frc consts -- 2.0278 4.4402 6.8006 IR Inten -- 0.0000 0.0000 18.5280 Raman Activ -- 18.7325 3.3321 1.7745 Depolar (P) -- 0.7471 0.7500 0.7479 Depolar (U) -- 0.8552 0.8571 0.8558 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 -0.02 -0.01 2 6 -0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 3 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 0.09 0.26 -0.13 4 1 0.07 0.32 -0.05 -0.04 -0.32 0.06 -0.03 0.01 0.20 5 6 0.01 0.06 -0.03 0.02 0.11 -0.03 -0.01 0.03 -0.01 6 1 -0.02 0.00 0.03 0.00 0.34 0.00 -0.10 0.00 0.26 7 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 0.13 -0.37 -0.19 8 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 -0.05 -0.01 0.31 9 6 -0.01 -0.06 0.03 -0.02 -0.11 0.03 0.00 0.02 -0.01 10 6 0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 -0.02 11 1 0.06 0.15 -0.33 0.03 0.02 -0.22 0.08 -0.25 -0.13 12 1 -0.07 0.32 0.05 -0.04 0.32 0.06 -0.03 -0.01 0.19 13 6 -0.01 0.06 0.03 0.02 -0.11 -0.03 -0.01 -0.03 -0.01 14 1 0.02 0.00 -0.03 0.00 -0.34 0.00 -0.10 0.00 0.25 15 1 0.06 -0.15 -0.33 -0.03 0.02 0.22 0.13 0.38 -0.20 16 1 -0.07 -0.32 0.05 0.04 0.32 -0.06 -0.05 0.01 0.32 34 35 36 A A A Frequencies -- 3299.8442 3304.1749 3306.1561 Red. masses -- 1.0589 1.0633 1.0571 Frc consts -- 6.7933 6.8399 6.8078 IR Inten -- 0.7079 0.0658 41.8549 Raman Activ -- 46.4969 148.1676 0.1965 Depolar (P) -- 0.7490 0.2684 0.3232 Depolar (U) -- 0.8565 0.4233 0.4885 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.02 0.00 0.02 0.01 0.00 -0.03 -0.02 2 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 3 1 0.13 0.38 -0.20 -0.10 -0.27 0.14 0.11 0.31 -0.16 4 1 -0.06 0.02 0.37 0.04 -0.01 -0.21 -0.06 0.02 0.34 5 6 0.00 -0.02 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 6 1 -0.02 0.00 0.06 0.14 0.00 -0.36 0.00 0.00 0.01 7 1 -0.08 0.25 0.13 -0.11 0.31 0.16 -0.10 0.30 0.16 8 1 0.04 0.01 -0.27 0.04 0.01 -0.25 0.05 0.01 -0.33 9 6 0.00 0.03 -0.02 0.00 0.03 -0.01 0.00 -0.03 0.02 10 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 11 1 0.12 -0.37 -0.19 0.10 -0.29 -0.15 -0.11 0.32 0.17 12 1 -0.06 -0.02 0.36 -0.04 -0.01 0.23 0.06 0.02 -0.35 13 6 0.00 0.02 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 14 1 -0.02 0.00 0.04 -0.14 0.00 0.36 0.01 0.00 -0.02 15 1 -0.09 -0.26 0.13 0.11 0.30 -0.16 0.10 0.29 -0.15 16 1 0.04 -0.01 -0.27 -0.04 0.01 0.24 -0.05 0.01 0.33 37 38 39 A A A Frequencies -- 3316.8514 3319.4185 3372.4813 Red. masses -- 1.0878 1.0836 1.1146 Frc consts -- 7.0508 7.0349 7.4693 IR Inten -- 26.4632 0.0056 6.4562 Raman Activ -- 0.0608 319.8786 0.0150 Depolar (P) -- 0.1436 0.1420 0.6984 Depolar (U) -- 0.2511 0.2486 0.8224 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 2 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 3 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 0.10 0.29 -0.14 4 1 0.04 -0.01 -0.21 0.04 -0.02 -0.27 0.06 -0.03 -0.36 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 0.57 -0.21 0.00 0.53 0.00 0.00 0.00 7 1 -0.02 0.07 0.04 -0.04 0.12 0.06 -0.10 0.29 0.14 8 1 0.04 0.01 -0.21 0.04 0.02 -0.27 -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 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 11 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 -0.10 0.29 0.14 12 1 0.04 0.01 -0.22 -0.04 -0.01 0.26 -0.06 -0.03 0.35 13 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 14 1 -0.23 0.00 0.58 0.21 0.00 -0.51 0.00 0.00 0.00 15 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 0.10 0.30 -0.14 16 1 0.04 -0.01 -0.22 -0.04 0.01 0.26 0.06 -0.03 -0.36 40 41 42 A A A Frequencies -- 3378.1170 3378.4350 3382.9534 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4938 7.4891 7.4996 IR Inten -- 0.0012 0.0061 43.1951 Raman Activ -- 124.8304 94.5198 0.0131 Depolar (P) -- 0.6403 0.7454 0.6923 Depolar (U) -- 0.7807 0.8541 0.8182 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.05 -0.01 -0.02 0.03 -0.01 -0.02 0.04 2 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 3 1 -0.11 -0.33 0.16 0.08 0.23 -0.11 0.09 0.27 -0.13 4 1 -0.07 0.03 0.41 0.05 -0.02 -0.31 0.06 -0.03 -0.36 5 6 0.01 -0.02 -0.03 0.01 -0.02 -0.05 -0.01 0.02 0.04 6 1 -0.06 0.00 0.16 -0.01 0.00 0.03 0.06 0.00 -0.16 7 1 -0.08 0.23 0.11 -0.11 0.33 0.16 0.09 -0.27 -0.13 8 1 -0.05 -0.02 0.28 -0.06 -0.03 0.43 0.06 0.03 -0.36 9 6 -0.01 0.02 0.03 -0.01 0.02 0.05 -0.01 0.02 0.04 10 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 11 1 0.08 -0.24 -0.12 0.11 -0.32 -0.15 0.09 -0.28 -0.13 12 1 0.05 0.02 -0.28 0.06 0.03 -0.42 0.06 0.03 -0.37 13 6 -0.01 -0.03 0.05 0.01 0.02 -0.04 -0.01 -0.02 0.04 14 1 0.06 0.00 -0.16 0.01 0.00 -0.02 0.06 0.00 -0.16 15 1 0.11 0.32 -0.16 -0.08 -0.23 0.11 0.09 0.27 -0.13 16 1 0.07 -0.03 -0.40 -0.05 0.02 0.32 0.05 -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 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.10613 447.49073 730.21114 X 0.99990 0.00054 -0.01380 Y -0.00054 1.00000 0.00001 Z 0.01380 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22033 0.19355 0.11861 Rotational constants (GHZ): 4.59098 4.03302 2.47153 1 imaginary frequencies ignored. Zero-point vibrational energy 400702.4 (Joules/Mol) 95.77018 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.57 569.53 603.08 607.36 715.27 (Kelvin) 759.81 827.01 1260.47 1261.19 1302.07 1308.58 1466.20 1563.98 1578.38 1593.20 1633.38 1636.31 1675.92 1758.25 1794.62 1823.17 1967.77 2002.16 2031.11 2035.00 2266.20 2310.54 2413.84 2416.43 2418.19 2491.78 4747.08 4747.73 4753.96 4756.82 4772.20 4775.90 4852.24 4860.35 4860.81 4867.31 Zero-point correction= 0.152620 (Hartree/Particle) Thermal correction to Energy= 0.157979 Thermal correction to Enthalpy= 0.158923 Thermal correction to Gibbs Free Energy= 0.124114 Sum of electronic and zero-point Energies= -231.466703 Sum of electronic and thermal Energies= -231.461343 Sum of electronic and thermal Enthalpies= -231.460399 Sum of electronic and thermal Free Energies= -231.495209 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.133 20.850 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.356 14.888 7.779 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.816278D-57 -57.088162 -131.450351 Total V=0 0.129356D+14 13.111786 30.191003 Vib (Bot) 0.217682D-69 -69.662177 -160.403090 Vib (Bot) 1 0.947747D+00 -0.023307 -0.053667 Vib (Bot) 2 0.451634D+00 -0.345213 -0.794882 Vib (Bot) 3 0.419177D+00 -0.377603 -0.869462 Vib (Bot) 4 0.415278D+00 -0.381661 -0.878807 Vib (Bot) 5 0.331436D+00 -0.479600 -1.104319 Vib (Bot) 6 0.303377D+00 -0.518017 -1.192779 Vib (Bot) 7 0.266482D+00 -0.574332 -1.322449 Vib (V=0) 0.344962D+01 0.537771 1.238264 Vib (V=0) 1 0.157155D+01 0.196329 0.452064 Vib (V=0) 2 0.117378D+01 0.069585 0.160226 Vib (V=0) 3 0.115246D+01 0.061627 0.141902 Vib (V=0) 4 0.114997D+01 0.060685 0.139732 Vib (V=0) 5 0.109988D+01 0.041343 0.095197 Vib (V=0) 6 0.108484D+01 0.035366 0.081432 Vib (V=0) 7 0.106658D+01 0.027993 0.064457 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128297D+06 5.108218 11.762106 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032752 0.000044341 -0.000005978 2 6 0.000026735 0.000061888 0.000027339 3 1 0.000037894 -0.000028189 0.000009767 4 1 0.000007078 -0.000004007 -0.000003470 5 6 -0.000064948 0.000012408 0.000024859 6 1 0.000001955 0.000004866 -0.000002862 7 1 0.000033402 -0.000016889 -0.000013340 8 1 0.000021105 -0.000013023 0.000002845 9 6 0.000085813 -0.000065706 -0.000058296 10 6 -0.000006589 -0.000043963 -0.000048224 11 1 -0.000063275 0.000041558 0.000037160 12 1 -0.000021160 0.000025395 -0.000000126 13 6 0.000021645 -0.000052453 0.000026727 14 1 0.000006520 -0.000003906 0.000007610 15 1 -0.000024949 0.000024494 -0.000012395 16 1 -0.000028475 0.000013187 0.000008383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085813 RMS 0.000032935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050395 RMS 0.000007069 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 0.00601 0.00630 Eigenvalues --- 0.00774 0.00812 0.00880 0.01221 0.01372 Eigenvalues --- 0.01512 0.01622 0.01636 0.01645 0.01731 Eigenvalues --- 0.01981 0.02027 0.02182 0.02329 0.02521 Eigenvalues --- 0.02941 0.03316 0.03756 0.04684 0.06443 Eigenvalues --- 0.06520 0.06737 0.08435 0.20346 0.23350 Eigenvalues --- 0.24006 0.25624 0.26212 0.26926 0.27654 Eigenvalues --- 0.28057 0.29713 0.31588 0.32481 0.32810 Eigenvalues --- 0.38943 0.39029 Eigenvectors required to have negative eigenvalues: R21 R4 R24 R6 R22 1 0.30835 -0.30833 0.20185 -0.20179 0.20132 R15 R7 R26 R23 R16 1 -0.20129 -0.12491 0.12486 0.12234 -0.12234 Angle between quadratic step and forces= 66.66 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026086 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62540 0.00000 0.00000 -0.00006 -0.00006 2.62534 R2 2.03328 0.00002 0.00000 0.00005 0.00005 2.03333 R3 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R4 3.81818 0.00000 0.00000 -0.00012 -0.00012 3.81806 R5 5.05848 -0.00001 0.00000 -0.00014 -0.00014 5.05834 R6 4.64363 0.00001 0.00000 -0.00032 -0.00032 4.64331 R7 4.52088 -0.00001 0.00000 -0.00018 -0.00018 4.52070 R8 2.62543 -0.00002 0.00000 -0.00009 -0.00009 2.62534 R9 2.03306 0.00000 0.00000 0.00001 0.00001 2.03306 R10 5.05848 -0.00001 0.00000 -0.00014 -0.00014 5.05834 R11 5.44133 -0.00002 0.00000 -0.00078 -0.00078 5.44054 R12 5.24686 -0.00001 0.00000 0.00067 0.00067 5.24753 R13 5.05909 -0.00002 0.00000 -0.00075 -0.00075 5.05834 R14 5.24829 -0.00002 0.00000 -0.00076 -0.00076 5.24753 R15 4.64396 0.00000 0.00000 -0.00065 -0.00065 4.64331 R16 4.52072 0.00000 0.00000 -0.00002 -0.00002 4.52070 R17 5.24678 0.00000 0.00000 0.00075 0.00075 5.24753 R18 2.03325 0.00002 0.00000 0.00008 0.00008 2.03333 R19 2.03009 -0.00002 0.00000 -0.00007 -0.00007 2.03002 R20 5.05879 -0.00001 0.00000 -0.00045 -0.00045 5.05834 R21 3.81837 0.00000 0.00000 -0.00031 -0.00031 3.81806 R22 4.64392 0.00000 0.00000 -0.00061 -0.00061 4.64331 R23 4.52091 0.00000 0.00000 -0.00021 -0.00021 4.52070 R24 4.64386 0.00001 0.00000 -0.00055 -0.00055 4.64331 R25 5.24776 -0.00001 0.00000 -0.00023 -0.00023 5.24753 R26 4.52081 0.00000 0.00000 -0.00011 -0.00011 4.52070 R27 2.62540 -0.00001 0.00000 -0.00007 -0.00007 2.62534 R28 2.03315 0.00005 0.00000 0.00018 0.00018 2.03333 R29 2.03012 -0.00003 0.00000 -0.00010 -0.00010 2.03002 R30 2.62542 -0.00002 0.00000 -0.00009 -0.00009 2.62534 R31 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R32 2.03328 0.00002 0.00000 0.00005 0.00005 2.03333 R33 2.03010 -0.00002 0.00000 -0.00008 -0.00008 2.03002 A1 2.07732 0.00000 0.00000 -0.00025 -0.00025 2.07707 A2 2.07457 0.00000 0.00000 0.00017 0.00017 2.07474 A3 2.22221 0.00001 0.00000 0.00007 0.00007 2.22228 A4 1.98627 0.00001 0.00000 0.00024 0.00024 1.98651 A5 2.28800 -0.00001 0.00000 -0.00037 -0.00037 2.28763 A6 1.51961 -0.00001 0.00000 0.00020 0.00020 1.51981 A7 1.49378 0.00000 0.00000 -0.00080 -0.00080 1.49297 A8 1.43617 0.00000 0.00000 -0.00048 -0.00048 1.43568 A9 2.14094 0.00000 0.00000 -0.00002 -0.00002 2.14092 A10 0.85174 0.00001 0.00000 -0.00005 -0.00005 0.85169 A11 0.85923 0.00000 0.00000 0.00007 0.00007 0.85930 A12 0.76064 0.00001 0.00000 0.00013 0.00013 0.76077 A13 2.10287 0.00000 0.00000 0.00027 0.00027 2.10314 A14 2.06292 0.00000 0.00000 -0.00009 -0.00009 2.06283 A15 1.67916 0.00000 0.00000 0.00027 0.00027 1.67943 A16 1.86618 0.00000 0.00000 0.00022 0.00022 1.86640 A17 2.06301 0.00000 0.00000 -0.00018 -0.00018 2.06283 A18 1.67929 0.00000 0.00000 0.00015 0.00015 1.67943 A19 1.86609 0.00000 0.00000 0.00031 0.00031 1.86640 A20 1.90965 0.00000 0.00000 -0.00003 -0.00003 1.90962 A21 2.13790 0.00000 0.00000 -0.00023 -0.00023 2.13767 A22 1.51519 0.00000 0.00000 0.00001 0.00001 1.51520 A23 1.90998 0.00000 0.00000 -0.00035 -0.00035 1.90962 A24 1.51560 0.00000 0.00000 -0.00040 -0.00040 1.51520 A25 0.93476 0.00000 0.00000 0.00013 0.00013 0.93489 A26 1.03741 -0.00001 0.00000 0.00020 0.00020 1.03761 A27 0.77035 0.00000 0.00000 0.00005 0.00005 0.77041 A28 0.77030 0.00000 0.00000 0.00011 0.00011 0.77041 A29 1.03739 0.00000 0.00000 0.00022 0.00022 1.03761 A30 0.95619 0.00000 0.00000 0.00032 0.00032 0.95651 A31 2.07726 0.00000 0.00000 -0.00018 -0.00018 2.07707 A32 2.07453 0.00000 0.00000 0.00021 0.00021 2.07474 A33 2.22240 0.00000 0.00000 -0.00012 -0.00012 2.22228 A34 1.98637 0.00000 0.00000 0.00014 0.00014 1.98651 A35 2.28779 -0.00001 0.00000 -0.00016 -0.00016 2.28763 A36 1.51989 0.00000 0.00000 -0.00008 -0.00008 1.51981 A37 1.49324 0.00000 0.00000 -0.00027 -0.00027 1.49297 A38 1.43572 0.00000 0.00000 -0.00004 -0.00004 1.43568 A39 2.14080 0.00000 0.00000 0.00011 0.00011 2.14092 A40 0.85163 0.00000 0.00000 0.00005 0.00005 0.85169 A41 0.85925 -0.00001 0.00000 0.00006 0.00006 0.85930 A42 0.76065 0.00000 0.00000 0.00012 0.00012 0.76077 A43 0.85169 0.00000 0.00000 -0.00001 -0.00001 0.85169 A44 0.85926 0.00000 0.00000 0.00005 0.00005 0.85930 A45 2.28785 -0.00001 0.00000 -0.00022 -0.00022 2.28763 A46 0.76064 0.00000 0.00000 0.00013 0.00013 0.76077 A47 2.22218 0.00000 0.00000 0.00010 0.00010 2.22228 A48 1.51947 0.00000 0.00000 0.00034 0.00034 1.51981 A49 1.43623 0.00000 0.00000 -0.00054 -0.00054 1.43568 A50 1.49365 -0.00001 0.00000 -0.00068 -0.00068 1.49297 A51 2.14101 0.00000 0.00000 -0.00010 -0.00010 2.14092 A52 2.07749 -0.00001 0.00000 -0.00042 -0.00042 2.07707 A53 2.07448 0.00000 0.00000 0.00027 0.00027 2.07474 A54 1.98624 0.00000 0.00000 0.00027 0.00027 1.98651 A55 0.93479 0.00000 0.00000 0.00011 0.00011 0.93489 A56 1.03742 0.00000 0.00000 0.00019 0.00019 1.03761 A57 1.67941 0.00000 0.00000 0.00003 0.00003 1.67943 A58 1.90947 0.00000 0.00000 0.00016 0.00016 1.90962 A59 0.77037 0.00000 0.00000 0.00004 0.00004 0.77041 A60 0.77030 0.00000 0.00000 0.00010 0.00010 0.77041 A61 2.13763 0.00000 0.00000 0.00004 0.00004 2.13767 A62 1.03747 0.00000 0.00000 0.00014 0.00014 1.03761 A63 0.95625 0.00000 0.00000 0.00026 0.00026 0.95651 A64 1.86627 0.00000 0.00000 0.00014 0.00014 1.86640 A65 1.51501 0.00000 0.00000 0.00019 0.00019 1.51520 A66 1.67917 0.00000 0.00000 0.00026 0.00026 1.67943 A67 1.90973 0.00000 0.00000 -0.00011 -0.00011 1.90962 A68 1.86619 0.00000 0.00000 0.00021 0.00021 1.86640 A69 1.51532 0.00000 0.00000 -0.00012 -0.00012 1.51520 A70 2.10289 0.00000 0.00000 0.00026 0.00026 2.10314 A71 2.06298 0.00000 0.00000 -0.00015 -0.00015 2.06283 A72 2.06290 0.00000 0.00000 -0.00007 -0.00007 2.06283 A73 0.85161 0.00000 0.00000 0.00007 0.00007 0.85169 A74 0.85918 0.00000 0.00000 0.00012 0.00012 0.85930 A75 2.28776 -0.00001 0.00000 -0.00013 -0.00013 2.28763 A76 0.76067 0.00000 0.00000 0.00010 0.00010 0.76077 A77 2.22225 0.00000 0.00000 0.00003 0.00003 2.22228 A78 1.51991 0.00000 0.00000 -0.00010 -0.00010 1.51981 A79 1.43576 0.00000 0.00000 -0.00008 -0.00008 1.43568 A80 1.49328 -0.00001 0.00000 -0.00030 -0.00030 1.49297 A81 2.14087 0.00000 0.00000 0.00005 0.00005 2.14092 A82 2.07721 0.00000 0.00000 -0.00014 -0.00014 2.07707 A83 2.07467 0.00000 0.00000 0.00008 0.00008 2.07474 A84 1.98633 0.00000 0.00000 0.00019 0.00019 1.98651 D1 -3.10329 0.00000 0.00000 0.00061 0.00061 -3.10268 D2 -0.31612 0.00001 0.00000 0.00056 0.00056 -0.31556 D3 -2.34036 0.00001 0.00000 0.00084 0.00084 -2.33952 D4 -1.98477 0.00001 0.00000 0.00093 0.00093 -1.98384 D5 0.62480 0.00000 0.00000 0.00023 0.00023 0.62503 D6 -2.87121 0.00000 0.00000 0.00018 0.00018 -2.87103 D7 1.38773 0.00001 0.00000 0.00046 0.00046 1.38819 D8 1.74332 0.00000 0.00000 0.00055 0.00055 1.74388 D9 -1.17554 0.00000 0.00000 0.00073 0.00073 -1.17482 D10 1.61163 0.00000 0.00000 0.00067 0.00068 1.61230 D11 -0.41261 0.00000 0.00000 0.00096 0.00096 -0.41166 D12 -0.05702 0.00000 0.00000 0.00105 0.00105 -0.05597 D13 2.55069 -0.00001 0.00000 -0.00080 -0.00080 2.54989 D14 3.00965 -0.00001 0.00000 -0.00086 -0.00086 3.00879 D15 2.15656 -0.00001 0.00000 -0.00101 -0.00101 2.15555 D16 -1.98264 -0.00001 0.00000 -0.00102 -0.00102 -1.98366 D17 3.09844 0.00001 0.00000 0.00087 0.00087 3.09930 D18 -2.72579 0.00001 0.00000 0.00081 0.00081 -2.72499 D19 2.70430 0.00001 0.00000 0.00066 0.00066 2.70496 D20 -1.43490 0.00001 0.00000 0.00065 0.00065 -1.43425 D21 2.07028 0.00000 0.00000 0.00069 0.00069 2.07097 D22 2.52923 0.00000 0.00000 0.00063 0.00063 2.52987 D23 1.67614 0.00000 0.00000 0.00049 0.00049 1.67663 D24 -2.46306 0.00000 0.00000 0.00047 0.00047 -2.46258 D25 3.10288 0.00000 0.00000 -0.00020 -0.00020 3.10268 D26 -0.62520 0.00000 0.00000 0.00016 0.00016 -0.62503 D27 1.17460 0.00000 0.00000 0.00021 0.00021 1.17482 D28 0.31573 -0.00001 0.00000 -0.00017 -0.00017 0.31556 D29 2.87084 0.00000 0.00000 0.00020 0.00020 2.87103 D30 -1.61255 0.00000 0.00000 0.00025 0.00025 -1.61230 D31 2.33970 -0.00001 0.00000 -0.00018 -0.00018 2.33952 D32 -1.38838 0.00000 0.00000 0.00019 0.00019 -1.38819 D33 0.41142 0.00000 0.00000 0.00024 0.00024 0.41166 D34 1.98388 0.00000 0.00000 -0.00004 -0.00004 1.98384 D35 -1.74420 0.00000 0.00000 0.00033 0.00033 -1.74388 D36 0.05560 0.00000 0.00000 0.00037 0.00037 0.05597 D37 2.70446 0.00000 0.00000 0.00051 0.00051 2.70496 D38 1.67628 0.00000 0.00000 0.00035 0.00035 1.67663 D39 2.15684 -0.00001 0.00000 -0.00128 -0.00128 2.15555 D40 -1.43461 0.00000 0.00000 0.00037 0.00037 -1.43425 D41 -2.46279 0.00000 0.00000 0.00020 0.00020 -2.46258 D42 -1.98223 -0.00001 0.00000 -0.00142 -0.00142 -1.98366 D43 3.09854 0.00000 0.00000 0.00076 0.00076 3.09930 D44 2.07037 0.00000 0.00000 0.00060 0.00060 2.07097 D45 2.55092 -0.00001 0.00000 -0.00103 -0.00103 2.54989 D46 -2.72573 0.00000 0.00000 0.00074 0.00074 -2.72499 D47 2.52928 0.00000 0.00000 0.00058 0.00058 2.52987 D48 3.00984 -0.00001 0.00000 -0.00105 -0.00105 3.00879 D49 -2.41972 0.00000 0.00000 0.00008 0.00008 -2.41965 D50 2.41989 0.00000 0.00000 -0.00024 -0.00024 2.41965 D51 -3.14118 0.00000 0.00000 -0.00041 -0.00041 3.14159 D52 -1.69845 0.00000 0.00000 0.00074 0.00074 -1.69770 D53 3.14116 0.00000 0.00000 0.00043 0.00043 -3.14159 D54 -2.41990 0.00000 0.00000 0.00026 0.00026 -2.41965 D55 3.14125 0.00000 0.00000 0.00035 0.00035 -3.14159 D56 1.69767 0.00000 0.00000 0.00003 0.00003 1.69770 D57 2.41979 0.00000 0.00000 -0.00014 -0.00014 2.41965 D58 0.90214 0.00000 0.00000 0.00067 0.00067 0.90281 D59 -2.70473 0.00000 0.00000 -0.00023 -0.00023 -2.70496 D60 -1.67644 0.00000 0.00000 -0.00019 -0.00019 -1.67663 D61 -2.15560 0.00000 0.00000 0.00005 0.00005 -2.15555 D62 1.43439 0.00000 0.00000 -0.00014 -0.00014 1.43425 D63 2.46268 0.00000 0.00000 -0.00009 -0.00009 2.46258 D64 1.98352 0.00001 0.00000 0.00014 0.00014 1.98366 D65 -3.09940 -0.00001 0.00000 0.00010 0.00010 -3.09930 D66 -2.07111 0.00000 0.00000 0.00014 0.00014 -2.07097 D67 -2.55027 0.00000 0.00000 0.00038 0.00038 -2.54989 D68 2.72474 0.00000 0.00000 0.00025 0.00025 2.72499 D69 -2.53016 0.00000 0.00000 0.00029 0.00029 -2.52987 D70 -3.00932 0.00001 0.00000 0.00053 0.00053 -3.00879 D71 2.03016 0.00000 0.00000 -0.00076 -0.00076 2.02941 D72 -2.55039 0.00000 0.00000 0.00050 0.00050 -2.54989 D73 -3.00939 0.00000 0.00000 0.00060 0.00060 -3.00879 D74 -2.15568 0.00001 0.00000 0.00012 0.00012 -2.15555 D75 1.98346 0.00001 0.00000 0.00020 0.00020 1.98366 D76 -3.09942 -0.00001 0.00000 0.00011 0.00011 -3.09930 D77 2.72477 0.00000 0.00000 0.00022 0.00022 2.72499 D78 -2.70470 0.00000 0.00000 -0.00026 -0.00026 -2.70496 D79 1.43443 0.00000 0.00000 -0.00018 -0.00018 1.43425 D80 -2.07120 0.00000 0.00000 0.00022 0.00022 -2.07097 D81 -2.53020 0.00000 0.00000 0.00033 0.00033 -2.52987 D82 -1.67648 0.00000 0.00000 -0.00015 -0.00015 -1.67663 D83 2.46265 0.00000 0.00000 -0.00007 -0.00007 2.46258 D84 2.02941 0.00000 0.00000 -0.00001 -0.00001 2.02941 D85 0.90283 0.00000 0.00000 -0.00002 -0.00002 0.90281 D86 -0.41260 0.00000 0.00000 0.00095 0.00095 -0.41166 D87 -0.05697 0.00000 0.00000 0.00100 0.00100 -0.05597 D88 -1.17566 0.00000 0.00000 0.00084 0.00084 -1.17482 D89 1.61137 0.00000 0.00000 0.00093 0.00093 1.61230 D90 -2.34030 0.00001 0.00000 0.00077 0.00077 -2.33952 D91 -1.98467 0.00001 0.00000 0.00083 0.00083 -1.98384 D92 -3.10335 0.00001 0.00000 0.00067 0.00067 -3.10268 D93 -0.31632 0.00001 0.00000 0.00076 0.00076 -0.31556 D94 1.38773 0.00001 0.00000 0.00046 0.00046 1.38819 D95 1.74335 0.00000 0.00000 0.00052 0.00052 1.74388 D96 0.62467 0.00000 0.00000 0.00036 0.00036 0.62503 D97 -2.87148 0.00000 0.00000 0.00045 0.00045 -2.87103 D98 0.41150 0.00000 0.00000 0.00016 0.00016 0.41166 D99 2.33964 -0.00001 0.00000 -0.00011 -0.00011 2.33952 D100 -1.38838 0.00000 0.00000 0.00019 0.00019 -1.38819 D101 0.05570 0.00000 0.00000 0.00027 0.00027 0.05597 D102 1.98385 -0.00001 0.00000 -0.00001 -0.00001 1.98384 D103 -1.74417 0.00000 0.00000 0.00029 0.00029 -1.74388 D104 1.17476 0.00000 0.00000 0.00006 0.00006 1.17482 D105 3.10290 0.00000 0.00000 -0.00022 -0.00022 3.10268 D106 -0.62511 0.00000 0.00000 0.00008 0.00008 -0.62503 D107 -1.61229 0.00000 0.00000 -0.00001 -0.00001 -1.61230 D108 0.31585 -0.00001 0.00000 -0.00029 -0.00029 0.31556 D109 2.87103 0.00000 0.00000 0.00001 0.00001 2.87103 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001677 0.001800 YES RMS Displacement 0.000261 0.001200 YES Predicted change in Energy=-1.357022D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0743 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0205 -DE/DX = 0.0 ! ! R5 R(1,10) 2.6768 -DE/DX = 0.0 ! ! R6 R(1,11) 2.4573 -DE/DX = 0.0 ! ! R7 R(1,12) 2.3923 -DE/DX = 0.0 ! ! R8 R(2,5) 1.3893 -DE/DX = 0.0 ! ! R9 R(2,6) 1.0758 -DE/DX = 0.0 ! ! R10 R(2,9) 2.6768 -DE/DX = 0.0 ! ! R11 R(2,10) 2.8794 -DE/DX = 0.0 ! ! R12 R(2,12) 2.7765 -DE/DX = 0.0 ! ! R13 R(2,13) 2.6772 -DE/DX = 0.0 ! ! R14 R(2,16) 2.7773 -DE/DX = 0.0 ! ! R15 R(3,9) 2.4575 -DE/DX = 0.0 ! ! R16 R(4,9) 2.3923 -DE/DX = 0.0 ! ! R17 R(4,10) 2.7765 -DE/DX = 0.0 ! ! R18 R(5,7) 1.076 -DE/DX = 0.0 ! ! R19 R(5,8) 1.0743 -DE/DX = 0.0 ! ! R20 R(5,10) 2.677 -DE/DX = 0.0 ! ! R21 R(5,13) 2.0206 -DE/DX = 0.0 ! ! R22 R(5,15) 2.4575 -DE/DX = 0.0 ! ! R23 R(5,16) 2.3924 -DE/DX = 0.0 ! ! R24 R(7,13) 2.4574 -DE/DX = 0.0 ! ! R25 R(8,10) 2.777 -DE/DX = 0.0 ! ! R26 R(8,13) 2.3923 -DE/DX = 0.0 ! ! R27 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R28 R(9,11) 1.0759 -DE/DX = 0.0001 ! ! R29 R(9,12) 1.0743 -DE/DX = 0.0 ! ! R30 R(10,13) 1.3893 -DE/DX = 0.0 ! ! R31 R(10,14) 1.0759 -DE/DX = 0.0 ! ! R32 R(13,15) 1.076 -DE/DX = 0.0 ! ! R33 R(13,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.0219 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8642 -DE/DX = 0.0 ! ! A3 A(2,1,11) 127.3231 -DE/DX = 0.0 ! ! A4 A(3,1,4) 113.8049 -DE/DX = 0.0 ! ! A5 A(3,1,10) 131.0929 -DE/DX = 0.0 ! ! A6 A(3,1,11) 87.067 -DE/DX = 0.0 ! ! A7 A(3,1,12) 85.5872 -DE/DX = 0.0 ! ! A8 A(4,1,11) 82.2864 -DE/DX = 0.0 ! ! A9 A(4,1,12) 122.6666 -DE/DX = 0.0 ! ! A10 A(10,1,11) 48.801 -DE/DX = 0.0 ! ! A11 A(10,1,12) 49.2305 -DE/DX = 0.0 ! ! A12 A(11,1,12) 43.5816 -DE/DX = 0.0 ! ! A13 A(1,2,5) 120.4858 -DE/DX = 0.0 ! ! A14 A(1,2,6) 118.1965 -DE/DX = 0.0 ! ! A15 A(1,2,13) 96.2089 -DE/DX = 0.0 ! ! A16 A(1,2,16) 106.9242 -DE/DX = 0.0 ! ! A17 A(5,2,6) 118.2018 -DE/DX = 0.0 ! ! A18 A(5,2,9) 96.2162 -DE/DX = 0.0 ! ! A19 A(5,2,12) 106.9191 -DE/DX = 0.0 ! ! A20 A(6,2,9) 109.415 -DE/DX = 0.0 ! ! A21 A(6,2,10) 122.4924 -DE/DX = 0.0 ! ! A22 A(6,2,12) 86.8139 -DE/DX = 0.0 ! ! A23 A(6,2,13) 109.4336 -DE/DX = 0.0 ! ! A24 A(6,2,16) 86.8373 -DE/DX = 0.0 ! ! A25 A(9,2,13) 53.5577 -DE/DX = 0.0 ! ! A26 A(9,2,16) 59.439 -DE/DX = 0.0 ! ! A27 A(10,2,12) 44.138 -DE/DX = 0.0 ! ! A28 A(10,2,16) 44.1351 -DE/DX = 0.0 ! ! A29 A(12,2,13) 59.4382 -DE/DX = 0.0 ! ! A30 A(12,2,16) 54.7858 -DE/DX = 0.0 ! ! A31 A(2,5,7) 119.0181 -DE/DX = 0.0 ! ! A32 A(2,5,8) 118.8618 -DE/DX = 0.0 ! ! A33 A(2,5,15) 127.3341 -DE/DX = 0.0 ! ! A34 A(7,5,8) 113.8107 -DE/DX = 0.0 ! ! A35 A(7,5,10) 131.0806 -DE/DX = 0.0 ! ! A36 A(7,5,15) 87.0831 -DE/DX = 0.0 ! ! A37 A(7,5,16) 85.5566 -DE/DX = 0.0 ! ! A38 A(8,5,15) 82.2609 -DE/DX = 0.0 ! ! A39 A(8,5,16) 122.659 -DE/DX = 0.0 ! ! A40 A(10,5,15) 48.795 -DE/DX = 0.0 ! ! A41 A(10,5,16) 49.2311 -DE/DX = 0.0 ! ! A42 A(15,5,16) 43.5823 -DE/DX = 0.0 ! ! A43 A(2,9,3) 48.7983 -DE/DX = 0.0 ! ! A44 A(2,9,4) 49.2317 -DE/DX = 0.0 ! ! A45 A(2,9,11) 131.084 -DE/DX = 0.0 ! ! A46 A(3,9,4) 43.5817 -DE/DX = 0.0 ! ! A47 A(3,9,10) 127.3216 -DE/DX = 0.0 ! ! A48 A(3,9,11) 87.0593 -DE/DX = 0.0 ! ! A49 A(3,9,12) 82.2898 -DE/DX = 0.0 ! ! A50 A(4,9,11) 85.5798 -DE/DX = 0.0 ! ! A51 A(4,9,12) 122.671 -DE/DX = 0.0 ! ! A52 A(10,9,11) 119.0317 -DE/DX = 0.0 ! ! A53 A(10,9,12) 118.8589 -DE/DX = 0.0 ! ! A54 A(11,9,12) 113.8031 -DE/DX = 0.0 ! ! A55 A(1,10,5) 53.5593 -DE/DX = 0.0 ! ! A56 A(1,10,8) 59.4398 -DE/DX = 0.0 ! ! A57 A(1,10,13) 96.2228 -DE/DX = 0.0 ! ! A58 A(1,10,14) 109.4044 -DE/DX = 0.0 ! ! A59 A(2,10,4) 44.1389 -DE/DX = 0.0 ! ! A60 A(2,10,8) 44.1352 -DE/DX = 0.0 ! ! A61 A(2,10,14) 122.4769 -DE/DX = 0.0 ! ! A62 A(4,10,5) 59.4428 -DE/DX = 0.0 ! ! A63 A(4,10,8) 54.7891 -DE/DX = 0.0 ! ! A64 A(4,10,13) 106.9292 -DE/DX = 0.0 ! ! A65 A(4,10,14) 86.8035 -DE/DX = 0.0 ! ! A66 A(5,10,9) 96.2095 -DE/DX = 0.0 ! ! A67 A(5,10,14) 109.4195 -DE/DX = 0.0 ! ! A68 A(8,10,9) 106.9251 -DE/DX = 0.0 ! ! A69 A(8,10,14) 86.8213 -DE/DX = 0.0 ! ! A70 A(9,10,13) 120.4865 -DE/DX = 0.0 ! ! A71 A(9,10,14) 118.2 -DE/DX = 0.0 ! ! A72 A(13,10,14) 118.1956 -DE/DX = 0.0 ! ! A73 A(2,13,7) 48.7938 -DE/DX = 0.0 ! ! A74 A(2,13,8) 49.2272 -DE/DX = 0.0 ! ! A75 A(2,13,15) 131.0792 -DE/DX = 0.0 ! ! A76 A(7,13,8) 43.5833 -DE/DX = 0.0 ! ! A77 A(7,13,10) 127.3256 -DE/DX = 0.0 ! ! A78 A(7,13,15) 87.0846 -DE/DX = 0.0 ! ! A79 A(7,13,16) 82.2632 -DE/DX = 0.0 ! ! A80 A(8,13,15) 85.5584 -DE/DX = 0.0 ! ! A81 A(8,13,16) 122.6628 -DE/DX = 0.0 ! ! A82 A(10,13,15) 119.0154 -DE/DX = 0.0 ! ! A83 A(10,13,16) 118.8696 -DE/DX = 0.0 ! ! A84 A(15,13,16) 113.8081 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -177.8056 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -18.1125 -DE/DX = 0.0 ! ! D3 D(3,1,2,13) -134.093 -DE/DX = 0.0 ! ! D4 D(3,1,2,16) -113.7191 -DE/DX = 0.0 ! ! D5 D(4,1,2,5) 35.7986 -DE/DX = 0.0 ! ! D6 D(4,1,2,6) -164.5084 -DE/DX = 0.0 ! ! D7 D(4,1,2,13) 79.5111 -DE/DX = 0.0 ! ! D8 D(4,1,2,16) 99.885 -DE/DX = 0.0 ! ! D9 D(11,1,2,5) -67.3536 -DE/DX = 0.0 ! ! D10 D(11,1,2,6) 92.3395 -DE/DX = 0.0 ! ! D11 D(11,1,2,13) -23.641 -DE/DX = 0.0 ! ! D12 D(11,1,2,16) -3.2672 -DE/DX = 0.0 ! ! D13 D(3,1,10,5) 146.144 -DE/DX = 0.0 ! ! D14 D(3,1,10,8) 172.4402 -DE/DX = 0.0 ! ! D15 D(3,1,10,13) 123.5618 -DE/DX = 0.0 ! ! D16 D(3,1,10,14) -113.5969 -DE/DX = 0.0 ! ! D17 D(11,1,10,5) 177.5273 -DE/DX = 0.0 ! ! D18 D(11,1,10,8) -156.1765 -DE/DX = 0.0 ! ! D19 D(11,1,10,13) 154.9451 -DE/DX = 0.0 ! ! D20 D(11,1,10,14) -82.2136 -DE/DX = 0.0 ! ! D21 D(12,1,10,5) 118.6182 -DE/DX = 0.0 ! ! D22 D(12,1,10,8) 144.9144 -DE/DX = 0.0 ! ! D23 D(12,1,10,13) 96.036 -DE/DX = 0.0 ! ! D24 D(12,1,10,14) -141.1227 -DE/DX = 0.0 ! ! D25 D(1,2,5,7) 177.7821 -DE/DX = 0.0 ! ! D26 D(1,2,5,8) -35.8211 -DE/DX = 0.0 ! ! D27 D(1,2,5,15) 67.2998 -DE/DX = 0.0 ! ! D28 D(6,2,5,7) 18.0901 -DE/DX = 0.0 ! ! D29 D(6,2,5,8) 164.4869 -DE/DX = 0.0 ! ! D30 D(6,2,5,15) -92.3922 -DE/DX = 0.0 ! ! D31 D(9,2,5,7) 134.055 -DE/DX = 0.0 ! ! D32 D(9,2,5,8) -79.5482 -DE/DX = 0.0 ! ! D33 D(9,2,5,15) 23.5727 -DE/DX = 0.0 ! ! D34 D(12,2,5,7) 113.6678 -DE/DX = 0.0 ! ! D35 D(12,2,5,8) -99.9354 -DE/DX = 0.0 ! ! D36 D(12,2,5,15) 3.1855 -DE/DX = 0.0 ! ! D37 D(5,2,9,3) 154.9539 -DE/DX = 0.0 ! ! D38 D(5,2,9,4) 96.044 -DE/DX = 0.0 ! ! D39 D(5,2,9,11) 123.5775 -DE/DX = 0.0 ! ! D40 D(6,2,9,3) -82.1974 -DE/DX = 0.0 ! ! D41 D(6,2,9,4) -141.1072 -DE/DX = 0.0 ! ! D42 D(6,2,9,11) -113.5737 -DE/DX = 0.0 ! ! D43 D(13,2,9,3) 177.5333 -DE/DX = 0.0 ! ! D44 D(13,2,9,4) 118.6234 -DE/DX = 0.0 ! ! D45 D(13,2,9,11) 146.157 -DE/DX = 0.0 ! ! D46 D(16,2,9,3) -156.1728 -DE/DX = 0.0 ! ! D47 D(16,2,9,4) 144.9173 -DE/DX = 0.0 ! ! D48 D(16,2,9,11) 172.4509 -DE/DX = 0.0 ! ! D49 D(6,2,10,4) -138.6399 -DE/DX = 0.0 ! ! D50 D(6,2,10,8) 138.6493 -DE/DX = 0.0 ! ! D51 D(6,2,10,14) 180.0236 -DE/DX = 0.0 ! ! D52 D(12,2,10,4) -97.3138 -DE/DX = 0.0 ! ! D53 D(12,2,10,8) -180.0246 -DE/DX = 0.0 ! ! D54 D(12,2,10,14) -138.6503 -DE/DX = 0.0 ! ! D55 D(16,2,10,4) -180.0198 -DE/DX = 0.0 ! ! D56 D(16,2,10,8) 97.2694 -DE/DX = 0.0 ! ! D57 D(16,2,10,14) 138.6437 -DE/DX = 0.0 ! ! D58 D(9,2,12,1) 51.6891 -DE/DX = 0.0 ! ! D59 D(1,2,13,7) -154.9698 -DE/DX = 0.0 ! ! D60 D(1,2,13,8) -96.0531 -DE/DX = 0.0 ! ! D61 D(1,2,13,15) -123.507 -DE/DX = 0.0 ! ! D62 D(6,2,13,7) 82.1843 -DE/DX = 0.0 ! ! D63 D(6,2,13,8) 141.1009 -DE/DX = 0.0 ! ! D64 D(6,2,13,15) 113.647 -DE/DX = 0.0 ! ! D65 D(9,2,13,7) -177.5827 -DE/DX = 0.0 ! ! D66 D(9,2,13,8) -118.666 -DE/DX = 0.0 ! ! D67 D(9,2,13,15) -146.1199 -DE/DX = 0.0 ! ! D68 D(12,2,13,7) 156.116 -DE/DX = 0.0 ! ! D69 D(12,2,13,8) -144.9673 -DE/DX = 0.0 ! ! D70 D(12,2,13,15) -172.4212 -DE/DX = 0.0 ! ! D71 D(1,4,9,10) 116.3198 -DE/DX = 0.0 ! ! D72 D(7,5,10,1) -146.1266 -DE/DX = 0.0 ! ! D73 D(7,5,10,4) -172.4253 -DE/DX = 0.0 ! ! D74 D(7,5,10,9) -123.5113 -DE/DX = 0.0 ! ! D75 D(7,5,10,14) 113.6437 -DE/DX = 0.0 ! ! D76 D(15,5,10,1) -177.5835 -DE/DX = 0.0 ! ! D77 D(15,5,10,4) 156.1178 -DE/DX = 0.0 ! ! D78 D(15,5,10,9) -154.9681 -DE/DX = 0.0 ! ! D79 D(15,5,10,14) 82.1868 -DE/DX = 0.0 ! ! D80 D(16,5,10,1) -118.6708 -DE/DX = 0.0 ! ! D81 D(16,5,10,4) -144.9695 -DE/DX = 0.0 ! ! D82 D(16,5,10,9) -96.0555 -DE/DX = 0.0 ! ! D83 D(16,5,10,14) 141.0995 -DE/DX = 0.0 ! ! D84 D(13,5,16,2) 116.2767 -DE/DX = 0.0 ! ! D85 D(5,8,10,13) 51.7283 -DE/DX = 0.0 ! ! D86 D(3,9,10,5) -23.6403 -DE/DX = 0.0 ! ! D87 D(3,9,10,8) -3.2644 -DE/DX = 0.0 ! ! D88 D(3,9,10,13) -67.3603 -DE/DX = 0.0 ! ! D89 D(3,9,10,14) 92.3249 -DE/DX = 0.0 ! ! D90 D(11,9,10,5) -134.0892 -DE/DX = 0.0 ! ! D91 D(11,9,10,8) -113.7132 -DE/DX = 0.0 ! ! D92 D(11,9,10,13) -177.8091 -DE/DX = 0.0 ! ! D93 D(11,9,10,14) -18.1239 -DE/DX = 0.0 ! ! D94 D(12,9,10,5) 79.5109 -DE/DX = 0.0 ! ! D95 D(12,9,10,8) 99.8869 -DE/DX = 0.0 ! ! D96 D(12,9,10,13) 35.7909 -DE/DX = 0.0 ! ! D97 D(12,9,10,14) -164.5239 -DE/DX = 0.0 ! ! D98 D(1,10,13,7) 23.5769 -DE/DX = 0.0 ! ! D99 D(1,10,13,15) 134.0513 -DE/DX = 0.0 ! ! D100 D(1,10,13,16) -79.5481 -DE/DX = 0.0 ! ! D101 D(4,10,13,7) 3.1916 -DE/DX = 0.0 ! ! D102 D(4,10,13,15) 113.666 -DE/DX = 0.0 ! ! D103 D(4,10,13,16) -99.9334 -DE/DX = 0.0 ! ! D104 D(9,10,13,7) 67.3088 -DE/DX = 0.0 ! ! D105 D(9,10,13,15) 177.7832 -DE/DX = 0.0 ! ! D106 D(9,10,13,16) -35.8162 -DE/DX = 0.0 ! ! D107 D(14,10,13,7) -92.3773 -DE/DX = 0.0 ! ! D108 D(14,10,13,15) 18.0971 -DE/DX = 0.0 ! ! D109 D(14,10,13,16) 164.4977 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP66|Freq|RHF|3-21G|C6H10|LL4310|27-Nov-2012|0||#N Geom =AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Re quired||0,1|C,-2.1421260926,0.3522363045,1.2142887014|C,-1.4384933929, 0.335991832,0.016460046|H,-2.3822907099,-0.5818228339,1.6913176535|H,- 2.8737003507,1.1221808008,1.3755813337|C,-1.0727915541,1.5249186437,-0 .6023442685|H,-0.9037922855,-0.5596581516,-0.2468896676|H,-0.497148832 7,1.4850920149,-1.5104853307|H,-1.7412012256,2.364234421,-0.5489937562 |C,-0.7609782299,1.0799370149,2.496976468|C,-0.3956716877,2.2690814835 ,1.8783889113|H,-1.3362250088,1.1191646863,3.4053328079|H,-0.092470202 1,0.2407145074,2.4430218965|C,0.3079635623,2.253296835,0.6805396724|H, -0.9307574772,3.1644763019,2.1418438947|H,0.5474416747,3.1875715526,0. 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 27 12:45:06 2012.